Changes between Initial Version and Version 1 of Ticket #17319


Ignore:
Timestamp:
Apr 8, 2025, 9:11:09 AM (7 months ago)
Author:
Eric Pettersen
Comment:

Legend:

Unmodified
Added
Removed
Modified
  • Ticket #17319

    • Property Component UnassignedWindow Toolkit
    • Property Owner set to Eric Pettersen
    • Property Platformall
    • Property ProjectChimeraX
    • Property Status newaccepted
    • Property Summary ChimeraX bug report submissionCrash on Mac waking from sleep
  • Ticket #17319 – Description

    initial v1  
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    2649     "path" : "\/usr\/lib\/system\/libdispatch.dylib",
    2650     "name" : "libdispatch.dylib"
    2651   },
    2652   {
    2653     "source" : "P",
    2654     "arch" : "arm64e",
    2655     "base" : 6945439744,
    2656     "CFBundleShortVersionString" : "6.9",
    2657     "CFBundleIdentifier" : "com.apple.CoreFoundation",
    2658     "size" : 5197824,
    2659     "uuid" : "ae4610f8-7c5c-3484-858e-cae7457d206e",
    2660     "path" : "\/System\/Library\/Frameworks\/CoreFoundation.framework\/Versions\/A\/CoreFoundation",
    2661     "name" : "CoreFoundation",
    2662     "CFBundleVersion" : "3107"
    2663   },
    2664   {
    2665     "source" : "P",
    2666     "arch" : "arm64e",
    2667     "base" : 7134060544,
    2668     "CFBundleShortVersionString" : "2.1.1",
    2669     "CFBundleIdentifier" : "com.apple.HIToolbox",
    2670     "size" : 3178496,
    2671     "uuid" : "7129a8bf-ce8b-39c6-8565-b280af625fac",
    2672     "path" : "\/System\/Library\/Frameworks\/Carbon.framework\/Versions\/A\/Frameworks\/HIToolbox.framework\/Versions\/A\/HIToolbox",
    2673     "name" : "HIToolbox"
    2674   },
    2675   {
    2676     "source" : "P",
    2677     "arch" : "arm64e",
    2678     "base" : 6941302784,
    2679     "size" : 534456,
    2680     "uuid" : "5ca59b26-65ac-3e9a-89bd-3ffd45a097c2",
    2681     "path" : "\/usr\/lib\/dyld",
    2682     "name" : "dyld"
    2683   },
    2684   {
    2685     "size" : 0,
    2686     "source" : "A",
    2687     "base" : 0,
    2688     "uuid" : "00000000-0000-0000-0000-000000000000"
    2689   },
    2690   {
    2691     "source" : "P",
    2692     "arch" : "arm64e",
    2693     "base" : 6964183040,
    2694     "CFBundleShortVersionString" : "6.9",
    2695     "CFBundleIdentifier" : "com.apple.Foundation",
    2696     "size" : 14942208,
    2697     "uuid" : "132e6011-7617-32ea-9624-0860d3ab14e0",
    2698     "path" : "\/System\/Library\/Frameworks\/Foundation.framework\/Versions\/C\/Foundation",
    2699     "name" : "Foundation",
    2700     "CFBundleVersion" : "3107"
    2701   },
    2702   {
    2703     "source" : "P",
    2704     "arch" : "arm64e",
    2705     "base" : 6942945280,
    2706     "size" : 266232,
    2707     "uuid" : "12c75024-0fbf-38d8-85c2-ab6bfe2b6862",
    2708     "path" : "\/usr\/lib\/system\/libsystem_malloc.dylib",
    2709     "name" : "libsystem_malloc.dylib"
    2710   },
    2711   {
    2712     "source" : "P",
    2713     "arch" : "arm64e",
    2714     "base" : 6940966912,
    2715     "size" : 335012,
    2716     "uuid" : "219c0324-7a4f-338e-a395-3d023b289a7f",
    2717     "path" : "\/usr\/lib\/libobjc.A.dylib",
    2718     "name" : "libobjc.A.dylib"
    2719   },
    2720   {
    2721     "source" : "P",
    2722     "arch" : "arm64e",
    2723     "base" : 6941855744,
    2724     "size" : 307200,
    2725     "uuid" : "063693ad-6cf6-38e8-a3c4-149469771f75",
    2726     "path" : "\/usr\/lib\/system\/libxpc.dylib",
    2727     "name" : "libxpc.dylib"
    2728   }
     175[deleted to fit within ticket limits]
     176
    2729177],
    2730178  "sharedCache" : {
     
    2993441 
    2994442
    2995 > style stick
    2996 
    2997 Changed 25292 atom styles 
    2998 
    2999 > color byhetero
    3000 
    3001 > close #4
    3002 
    3003 > show cartoons
    3004 
    3005 > close #2-3,5
    3006 
    3007 > open "/Users/zhouling95/Documents/Academic/McLellan
    3008 > Lab/MPXV/OPG153/AF3_J108_zflip_086-coot-2.pdb"
    3009 
    3010 Chain information for AF3_J108_zflip_086-coot-2.pdb #2 
    3011 --- 
    3012 Chain | Description 
    3013 A | No description available 
    3014 B | No description available 
    3015 C | No description available 
    3016 D | No description available 
    3017 E | No description available 
    3018  
    3019 
    3020 > close #2
    3021 
    3022 > open "/Users/zhouling95/Documents/Academic/McLellan
    3023 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_92/AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb"
    3024 
    3025 Chain information for AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb #2 
    3026 --- 
    3027 Chain | Description 
    3028 A | No description available 
    3029 B | No description available 
    3030 C | No description available 
    3031 D | No description available 
    3032 E | No description available 
    3033  
    3034 
    3035 > style stick
    3036 
    3037 Changed 6323 atom styles 
    3038 
    3039 > isolde start
    3040 
    3041 > set selectionWidth 4
    3042 
    3043 Done loading forcefield 
    3044 
    3045 > isolde set simFidelityMode Medium/Medium
    3046 
    3047 ISOLDE: setting sim fidelity mode to Medium/Medium 
    3048 nonbonded_cutoff_distance = 0.900000 
    3049 use_gbsa = True 
    3050 gbsa_cutoff = 1.100000 
    3051 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    3052 chains... 
    3053 ISOLDE: Corrected atom nomenclature of 43 residues in model #2 to IUPAC-IUB
    3054 standards. 
    3055 Chain information for AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb 
    3056 --- 
    3057 Chain | Description 
    3058 2.2/A | No description available 
    3059 2.2/B | No description available 
    3060 2.2/C | No description available 
    3061 2.2/D | No description available 
    3062 2.2/E | No description available 
    3063  
    3064 
    3065 > clipper associate #1 toModel #2
    3066 
    3067 Opened P913_J108_DeepEMhancer_zflipped.mrc as #2.1.1.1, grid size 384,384,384,
    3068 pixel 0.933, shown at step 1, values float32 
    3069 
    3070 > ui tool show "Ramachandran Plot"
    3071 
    3072 > addh
    3073 
    3074 Summary of feedback from adding hydrogens to
    3075 AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb #2.2 
    3076 --- 
    3077 notes | No usable SEQRES records for AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb (#2.2) chain A; guessing termini instead 
    3078 No usable SEQRES records for
    3079 AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb (#2.2) chain B; guessing
    3080 termini instead 
    3081 No usable SEQRES records for
    3082 AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb (#2.2) chain C; guessing
    3083 termini instead 
    3084 No usable SEQRES records for
    3085 AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb (#2.2) chain D; guessing
    3086 termini instead 
    3087 No usable SEQRES records for
    3088 AF3_J108_zflip_086-coot-1_real_space_refined_092.pdb (#2.2) chain E; guessing
    3089 termini instead 
    3090 Chain-initial residues that are actual N termini: /A ASN 19, /B VAL 2, /C ILE
    3091 2, /D VAL 2, /E ALA 1 
    3092 Chain-initial residues that are not actual N termini: 
    3093 Chain-final residues that are actual C termini: /B VAL 111, /C LYS 107, /D SER
    3094 113, /E LYS 107 
    3095 Chain-final residues that are not actual C termini: /A ASN 364 
    3096 631 hydrogen bonds 
    3097 /A ASN 364 is not terminus, removing H atom from 'C' 
    3098 6131 hydrogens added 
    3099  
    3100 
    3101 > isolde sim start /E:95
    3102 
    3103 ISOLDE: started sim 
    3104 
    3105 > volume #2.1.1.1 level 0.04783
    3106 
    3107 > isolde cisflip /E:95
    3108 
    3109 > isolde sim stop
    3110 
    3111 Sim termination reason: None 
    3112 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    3113 chains... 
    3114 ISOLDE: Corrected atom nomenclature of 1 residues in model #2.2 to IUPAC-IUB
    3115 standards. 
    3116 ISOLDE: stopped sim 
    3117 
    3118 > save "/Users/zhouling95/Documents/Academic/McLellan
    3119 > Lab/MPXV/OPG153/AF3_J108_zflip_092.pdb"
    3120 
    3121 > isolde sim start /B:29
    3122 
    3123 ISOLDE: started sim 
    3124 
    3125 > isolde sim stop
    3126 
    3127 Sim termination reason: None 
    3128 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    3129 chains... 
    3130 ISOLDE: Corrected atom nomenclature of 1 residues in model #2.2 to IUPAC-IUB
    3131 standards. 
    3132 ISOLDE: stopped sim 
    3133 
    3134 > ui tool show "Ramachandran Plot"
    3135 
    3136 > isolde sim start /B:26-32
    3137 
    3138 ISOLDE: started sim 
    3139 
    3140 > isolde sim stop
    3141 
    3142 Sim termination reason: None 
    3143 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    3144 chains... 
    3145 ISOLDE: Corrected atom nomenclature of 1 residues in model #2.2 to IUPAC-IUB
    3146 standards. 
    3147 ISOLDE: stopped sim 
    3148 
    3149 > select #2
    3150 
    3151 12454 atoms, 12616 bonds, 796 residues, 21 models selected 
    3152 
    3153 > isolde sim start /A-E
    3154 
    3155 ISOLDE: started sim 
    3156 
    3157 > isolde pepflip /A:108
    3158 
    3159 > isolde pepflip /A:109
    3160 
    3161 > isolde pepflip /B:98
    3162 
    3163 > isolde sim stop
    3164 
    3165 Sim termination reason: None 
    3166 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    3167 chains... 
    3168 ISOLDE: Corrected atom nomenclature of 17 residues in model #2.2 to IUPAC-IUB
    3169 standards. 
    3170 ISOLDE: stopped sim 
    3171 
    3172 > save "/Users/zhouling95/Documents/Academic/McLellan
    3173 > Lab/MPXV/OPG153/AF3_J108_zflip_092-isolde.pdb"
    3174 
    3175 > close #2
    3176 
    3177 > open "/Users/zhouling95/Documents/Academic/McLellan
    3178 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_94/AF3_J108_zflip_092_real_space_refined_094.pdb"
    3179 
    3180 Chain information for AF3_J108_zflip_092_real_space_refined_094.pdb #1 
    3181 --- 
    3182 Chain | Description 
    3183 A | No description available 
    3184 B | No description available 
    3185 C | No description available 
    3186 D | No description available 
    3187 E | No description available 
    3188  
    3189 
    3190 > open "/Users/zhouling95/Documents/Academic/McLellan
    3191 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_96/AF3_J108_zflip_092-isolde_real_space_refined_096.pdb"
    3192 
    3193 Chain information for AF3_J108_zflip_092-isolde_real_space_refined_096.pdb #2 
    3194 --- 
    3195 Chain | Description 
    3196 A | No description available 
    3197 B | No description available 
    3198 C | No description available 
    3199 D | No description available 
    3200 E | No description available 
    3201  
    3202 
    3203 > open "/Users/zhouling95/Documents/Academic/McLellan
    3204 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_97/AF3_J108_zflip_092-isolde_real_space_refined_097.pdb"
    3205 
    3206 Chain information for AF3_J108_zflip_092-isolde_real_space_refined_097.pdb #3 
    3207 --- 
    3208 Chain | Description 
    3209 A | No description available 
    3210 B | No description available 
    3211 C | No description available 
    3212 D | No description available 
    3213 E | No description available 
    3214  
    3215 
    3216 > style stick
    3217 
    3218 Changed 37362 atom styles 
    3219 
    3220 > show cartoons
    3221 
    3222 > color byhetero
    3223 
    3224 > color #1 #90b9eeff
    3225 
    3226 > color #2 #eed15fff
    3227 
    3228 > color #3 #ee8b93ff
    3229 
    3230 > color byhetero
    3231 
    3232 > hide eH
    3233 
    3234 Expected a collection of one of 'atoms', 'bonds', 'cartoons', 'models',
    3235 'pbonds', 'pseudobonds', 'ribbons', or 'surfaces' or a keyword 
    3236 
    3237 > hide H
    3238 
    3239 > open "/Users/zhouling95/Documents/Academic/McLellan
    3240 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    3241 
    3242 Opened P913_J108_DeepEMhancer_zflipped.mrc as #4, grid size 384,384,384, pixel
    3243 0.933, shown at level 0.000654, step 2, values float32 
    3244 
    3245 > surface dust #4 size 9.33
    3246 
    3247 > volume #4 step 1
    3248 
    3249 > volume #4 level 0.00727
    3250 
    3251 > volume #4 color #b2b2b26e
    3252 
    3253 > volume #4 color #d5d5d56e
    3254 
    3255 > lighting simple
    3256 
    3257 > hide #3 models
    3258 
    3259 > hide #2 models
    3260 
    3261 > color #1 bychain
    3262 
    3263 > color #1 byhetero
    3264 
    3265 > open "/Users/zhouling95/Documents/Academic/McLellan
    3266 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_98/AF3_J108_zflip_092_real_space_refined_094_real_space_refined_098.pdb"
    3267 
    3268 Chain information for
    3269 AF3_J108_zflip_092_real_space_refined_094_real_space_refined_098.pdb #5 
    3270 --- 
    3271 Chain | Description 
    3272 A | No description available 
    3273 B | No description available 
    3274 C | No description available 
    3275 D | No description available 
    3276 E | No description available 
    3277  
    3278 
    3279 > color #5 #6758eeff
    3280 
    3281 > style #1,5 stick
    3282 
    3283 Changed 24908 atom styles 
    3284 
    3285 > color #1,5 byhetero
    3286 
    3287 > hide H
    3288 
    3289 > show #1,5 atoms
    3290 
    3291 > show #1,5 cartoons
    3292 
    3293 > hide H
    3294 
    3295 > color #5 #6aa2eaff
    3296 
    3297 > color #1,5 byhetero
    3298 
    3299 > volume #4 level 0.003962
    3300 
    3301 > open "/Users/zhouling95/Documents/Academic/McLellan
    3302 > Lab/MPXV/OPG153/AF3_J108_zflip_098-coot-2.pdb"
    3303 
    3304 Chain information for AF3_J108_zflip_098-coot-2.pdb #6 
    3305 --- 
    3306 Chain | Description 
    3307 A | No description available 
    3308 B | No description available 
    3309 C | No description available 
    3310 D | No description available 
    3311 E | No description available 
    3312  
    3313 
    3314 > style #1,5-6 stick
    3315 
    3316 Changed 31231 atom styles 
    3317 
    3318 > color #6 #5aee37ff
    3319 
    3320 > style #1,5-6 stick
    3321 
    3322 Changed 31231 atom styles 
    3323 
    3324 > color #1,5-6 byhetero
    3325 
    3326 > show #1,5-6 cartoons
    3327 
    3328 > close #5
    3329 
    3330 > close #3
    3331 
    3332 > close #2
    3333 
    3334 > close #1
    3335 
    3336 > isolde start
    3337 
    3338 > set selectionWidth 4
    3339 
    3340 Done loading forcefield 
    3341 
    3342 > isolde set simFidelityMode Medium/Medium
    3343 
    3344 ISOLDE: setting sim fidelity mode to Medium/Medium 
    3345 nonbonded_cutoff_distance = 0.900000 
    3346 use_gbsa = True 
    3347 gbsa_cutoff = 1.100000 
    3348 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    3349 chains... 
    3350 ISOLDE: Corrected atom nomenclature of 37 residues in model #6 to IUPAC-IUB
    3351 standards. 
    3352 Chain information for AF3_J108_zflip_098-coot-2.pdb 
    3353 --- 
    3354 Chain | Description 
    3355 1.2/A | No description available 
    3356 1.2/B | No description available 
    3357 1.2/C | No description available 
    3358 1.2/D | No description available 
    3359 1.2/E | No description available 
    3360  
    3361 
    3362 > clipper associate #4 toModel #1
    3363 
    3364 Opened P913_J108_DeepEMhancer_zflipped.mrc as #1.1.1.1, grid size 384,384,384,
    3365 pixel 0.933, shown at step 1, values float32 
    3366 
    3367 > volume #1.1.1.1 level 0.02206
    3368 
    3369 > addh
    3370 
    3371 Summary of feedback from adding hydrogens to AF3_J108_zflip_098-coot-2.pdb
    3372 #1.2 
    3373 --- 
    3374 notes | No usable SEQRES records for AF3_J108_zflip_098-coot-2.pdb (#1.2) chain A; guessing termini instead 
    3375 No usable SEQRES records for AF3_J108_zflip_098-coot-2.pdb (#1.2) chain B;
    3376 guessing termini instead 
    3377 No usable SEQRES records for AF3_J108_zflip_098-coot-2.pdb (#1.2) chain C;
    3378 guessing termini instead 
    3379 No usable SEQRES records for AF3_J108_zflip_098-coot-2.pdb (#1.2) chain D;
    3380 guessing termini instead 
    3381 No usable SEQRES records for AF3_J108_zflip_098-coot-2.pdb (#1.2) chain E;
    3382 guessing termini instead 
    3383 Chain-initial residues that are actual N termini: /A ASN 19, /B VAL 2, /C ILE
    3384 2, /D VAL 2, /E ALA 1 
    3385 Chain-initial residues that are not actual N termini: 
    3386 Chain-final residues that are actual C termini: /B VAL 111, /C LYS 107, /D SER
    3387 113, /E LYS 107 
    3388 Chain-final residues that are not actual C termini: /A ASN 364 
    3389 621 hydrogen bonds 
    3390 /A ASN 364 is not terminus, removing H atom from 'C' 
    3391 6131 hydrogens added 
    3392  
    3393 
    3394 > ui tool show "Ramachandran Plot"
    3395 
    3396 > select #1
    3397 
    3398 12454 atoms, 12616 bonds, 796 residues, 16 models selected 
    3399 
    3400 > isolde sim start /A-E
    3401 
    3402 ISOLDE: started sim 
    3403 
    3404 > isolde pepflip /A:108
    3405 
    3406 > isolde pepflip /A:109
    3407 
    3408 > isolde pepflip /B:26
    3409 
    3410 > isolde pepflip /E:69
    3411 
    3412 > isolde pepflip /E:68
    3413 
    3414 > isolde pepflip /E:69
    3415 
    3416 > isolde pepflip /E:67
    3417 
    3418 > isolde pepflip /B:41
    3419 
    3420 Unable to flip peptide bond after 50 rounds. Giving up. 
    3421 
    3422 > isolde pepflip /B:98
    3423 
    3424 > isolde sim stop
    3425 
    3426 Sim termination reason: None 
    3427 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    3428 chains... 
    3429 ISOLDE: Corrected atom nomenclature of 16 residues in model #1.2 to IUPAC-IUB
    3430 standards. 
    3431 ISOLDE: stopped sim 
    3432 
    3433 > save "/Users/zhouling95/Documents/Academic/McLellan
    3434 > Lab/MPXV/OPG153/AF3_J108_zflip_098-coot-2-isolde.pdb"
    3435 
    3436 > close #1
    3437 
    3438 > open "/Users/zhouling95/Documents/Academic/McLellan
    3439 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_102/AF3_J108_zflip_098-coot-2_real_space_refined_102.pdb"
    3440 
    3441 Chain information for AF3_J108_zflip_098-coot-2_real_space_refined_102.pdb #1 
    3442 --- 
    3443 Chain | Description 
    3444 A | No description available 
    3445 B | No description available 
    3446 C | No description available 
    3447 D | No description available 
    3448 E | No description available 
    3449  
    3450 
    3451 > show atoms
    3452 
    3453 > style stick
    3454 
    3455 Changed 6323 atom styles 
    3456 
    3457 > show cartoons
    3458 
    3459 > open "/Users/zhouling95/Documents/Academic/McLellan
    3460 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_98/AF3_J108_zflip_092_real_space_refined_094_real_space_refined_098.pdb"
    3461 
    3462 Chain information for
    3463 AF3_J108_zflip_092_real_space_refined_094_real_space_refined_098.pdb #2 
    3464 --- 
    3465 Chain | Description 
    3466 A | No description available 
    3467 B | No description available 
    3468 C | No description available 
    3469 D | No description available 
    3470 E | No description available 
    3471  
    3472 
    3473 > show atoms
    3474 
    3475 > style stick
    3476 
    3477 Changed 18777 atom styles 
    3478 
    3479 > show cartoons
    3480 
    3481 > color #2 #3037eeff
    3482 
    3483 > color byhetero
    3484 
    3485 > hide H
    3486 
    3487 > open "/Users/zhouling95/Documents/Academic/McLellan
    3488 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    3489 
    3490 Opened P913_J108_DeepEMhancer_zflipped.mrc as #3, grid size 384,384,384, pixel
    3491 0.933, shown at level 0.000654, step 2, values float32 
    3492 
    3493 > surface dust #3 size 9.33
    3494 
    3495 > volume #3 step 1
    3496 
    3497 > volume #3 level 0.01058
    3498 
    3499 > lighting simple
    3500 
    3501 > volume #3 color #b2b2b244
    3502 
    3503 > volume #3 color #b2b2b245
    3504 
    3505 > volume #3 level 0.00727
    3506 
    3507 > open "/Users/zhouling95/Documents/Academic/McLellan
    3508 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_103/AF3_J108_zflip_098-coot-2-isolde_real_space_refined_103.pdb"
    3509 
    3510 Chain information for
    3511 AF3_J108_zflip_098-coot-2-isolde_real_space_refined_103.pdb #4 
    3512 --- 
    3513 Chain | Description 
    3514 A | No description available 
    3515 B | No description available 
    3516 C | No description available 
    3517 D | No description available 
    3518 E | No description available 
    3519  
    3520 
    3521 > style stick
    3522 
    3523 Changed 31231 atom styles 
    3524 
    3525 > hide H
    3526 
    3527 > color #4 #eee737ff
    3528 
    3529 > color #4 #eecc60ff
    3530 
    3531 > color #4 #eea4aaff
    3532 
    3533 > color byhetero
    3534 
    3535 > hide H
    3536 
    3537 > color #4 #e9de3fff
    3538 
    3539 > hide H
    3540 
    3541 > color byhetero
    3542 
    3543 > show cartoons
    3544 
    3545 > open "/Users/zhouling95/Documents/Academic/McLellan
    3546 > Lab/MPXV/OPG153/AF3_J108_zflip_103-coot-0.pdb"
    3547 
    3548 Chain information for AF3_J108_zflip_103-coot-0.pdb #5 
    3549 --- 
    3550 Chain | Description 
    3551 A | No description available 
    3552 B | No description available 
    3553 C | No description available 
    3554 D | No description available 
    3555 E | No description available 
    3556  
    3557 
    3558 > style stick
    3559 
    3560 Changed 37554 atom styles 
    3561 
    3562 > color byhetero
    3563 
    3564 > show cartoons
    3565 
    3566 > color #5 #25eedcff
    3567 
    3568 > show atoms
    3569 
    3570 > color byhetero
    3571 
    3572 > hide H
    3573 
    3574 > show cartoons
    3575 
    3576 > hide #4 models
    3577 
    3578 > open "/Users/zhouling95/Documents/Academic/McLellan
    3579 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_106/AF3_J108_zflip_103-coot-0_real_space_refined_106.pdb"
    3580 
    3581 Chain information for AF3_J108_zflip_103-coot-0_real_space_refined_106.pdb #6 
    3582 --- 
    3583 Chain | Description 
    3584 A | No description available 
    3585 B | No description available 
    3586 C | No description available 
    3587 D | No description available 
    3588 E | No description available 
    3589  
    3590 
    3591 > show #1-2,5-6 atoms
    3592 
    3593 > show #1-2,5-6 cartoons
    3594 
    3595 > style #1-2,5-6 stick
    3596 
    3597 Changed 31423 atom styles 
    3598 
    3599 > hide H
    3600 
    3601 > hide #1 models
    3602 
    3603 > hide #2 models
    3604 
    3605 > color #5-6 byhetero
    3606 
    3607 > open "/Users/zhouling95/Documents/Academic/McLellan
    3608 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_107/AF3_J108_zflip_103-coot-0_real_space_refined_107.pdb"
    3609 
    3610 Chain information for AF3_J108_zflip_103-coot-0_real_space_refined_107.pdb #7 
    3611 --- 
    3612 Chain | Description 
    3613 A | No description available 
    3614 B | No description available 
    3615 C | No description available 
    3616 D | No description available 
    3617 E | No description available 
    3618  
    3619 
    3620 > style #5-7 stick
    3621 
    3622 Changed 18969 atom styles 
    3623 
    3624 > show #5-7 cartoons
    3625 
    3626 > color #7 #5c6eeeff
    3627 
    3628 > color #5-7 byhetero
    3629 
    3630 > close #7
    3631 
    3632 > close #6
    3633 
    3634 > close #4
    3635 
    3636 > close #2
    3637 
    3638 > close #5
    3639 
    3640 > close #1
    3641 
    3642 > open "/Users/zhouling95/Documents/Academic/McLellan
    3643 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_114/AF3_J108_zflip_112-coot-2_real_space_refined_114.pdb"
    3644 
    3645 Chain information for AF3_J108_zflip_112-coot-2_real_space_refined_114.pdb #1 
    3646 --- 
    3647 Chain | Description 
    3648 A | No description available 
    3649 B | No description available 
    3650 C | No description available 
    3651 D | No description available 
    3652 E | No description available 
    3653  
    3654 
    3655 > style stick
    3656 
    3657 Changed 6323 atom styles 
    3658 
    3659 > show cartoons
    3660 
    3661 > color byhetero
    3662 
    3663 > open "/Users/zhouling95/Documents/Academic/McLellan
    3664 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_48/AF3_del_J108_zflip_047_real_space_refined_048.pdb"
    3665 
    3666 Chain information for AF3_del_J108_zflip_047_real_space_refined_048.pdb #2 
    3667 --- 
    3668 Chain | Description 
    3669 A | No description available 
    3670 B | No description available 
    3671 C | No description available 
    3672 D | No description available 
    3673 E | No description available 
    3674  
    3675 
    3676 > color #2 #3f60eeff
    3677 
    3678 > style stick
    3679 
    3680 Changed 18777 atom styles 
    3681 
    3682 > show cartoons
    3683 
    3684 > color byhetero
    3685 
    3686 > hide H
    3687 
    3688 > open "/Users/zhouling95/Documents/Academic/McLellan
    3689 > Lab/MPXV/OPG153/AF3_J108_zflip_114-coot-0.pdb"
    3690 
    3691 Chain information for AF3_J108_zflip_114-coot-0.pdb #4 
    3692 --- 
    3693 Chain | Description 
    3694 A | No description available 
    3695 B | No description available 
    3696 C | No description available 
    3697 D | No description available 
    3698 E | No description available 
    3699  
    3700 
    3701 > style stick
    3702 
    3703 Changed 25100 atom styles 
    3704 
    3705 > color byhetero
    3706 
    3707 > color #4 #ee874fff
    3708 
    3709 > color byhetero
    3710 
    3711 > show cartoons
    3712 
    3713 > hide #2 models
    3714 
    3715 > show #2 models
    3716 
    3717 > hide #4 models
    3718 
    3719 > show #4 models
    3720 
    3721 > hide #1 models
    3722 
    3723 > show #1 models
    3724 
    3725 > open "/Users/zhouling95/Documents/Academic/McLellan
    3726 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_119/AF3_J108_zflip_114-coot-0_real_space_refined_119.pdb"
    3727 
    3728 Chain information for AF3_J108_zflip_114-coot-0_real_space_refined_119.pdb #5 
    3729 --- 
    3730 Chain | Description 
    3731 A | No description available 
    3732 B | No description available 
    3733 C | No description available 
    3734 D | No description available 
    3735 E | No description available 
    3736  
    3737 
    3738 > style stick
    3739 
    3740 Changed 31423 atom styles 
    3741 
    3742 > show cartoons
    3743 
    3744 > color byhetero
    3745 
    3746 > color #5 #ebee3bff
    3747 
    3748 > color byhetero
    3749 
    3750 > hide #4 models
    3751 
    3752 > hide #2 models
    3753 
    3754 > isolde start
    3755 
    3756 > set selectionWidth 4
    3757 
    3758 Done loading forcefield 
    3759 
    3760 > isolde set simFidelityMode Medium/Medium
    3761 
    3762 ISOLDE: setting sim fidelity mode to Medium/Medium 
    3763 nonbonded_cutoff_distance = 0.900000 
    3764 use_gbsa = True 
    3765 gbsa_cutoff = 1.100000 
    3766 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    3767 chains... 
    3768 ISOLDE: Corrected atom nomenclature of 39 residues in model #5 to IUPAC-IUB
    3769 standards. 
    3770 Chain information for AF3_J108_zflip_114-coot-0_real_space_refined_119.pdb 
    3771 --- 
    3772 Chain | Description 
    3773 5.2/A | No description available 
    3774 5.2/B | No description available 
    3775 5.2/C | No description available 
    3776 5.2/D | No description available 
    3777 5.2/E | No description available 
    3778  
    3779 
    3780 > clipper associate #3 toModel #5
    3781 
    3782 Opened P913_J108_DeepEMhancer_zflipped.mrc as #5.1.1.1, grid size 384,384,384,
    3783 pixel 0.933, shown at step 1, values float32 
    3784 
    3785 > ui tool show "Ramachandran Plot"
    3786 
    3787 > close #5
    3788 
    3789 > close #4
    3790 
    3791 > open "/Users/zhouling95/Documents/Academic/McLellan
    3792 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_119/AF3_J108_zflip_114-coot-0_real_space_refined_119.pdb"
    3793 
    3794 Chain information for AF3_J108_zflip_114-coot-0_real_space_refined_119.pdb #3 
    3795 --- 
    3796 Chain | Description 
    3797 A | No description available 
    3798 B | No description available 
    3799 C | No description available 
    3800 D | No description available 
    3801 E | No description available 
    3802  
    3803 
    3804 > style #1,3 stick
    3805 
    3806 Changed 12646 atom styles 
    3807 
    3808 > show #1,3 cartoons
    3809 
    3810 > open "/Users/zhouling95/Documents/Academic/McLellan
    3811 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    3812 
    3813 Opened P913_J108_DeepEMhancer_zflipped.mrc as #4, grid size 384,384,384, pixel
    3814 0.933, shown at level 0.000654, step 2, values float32 
    3815 
    3816 > surface dust #4 size 9.33
    3817 
    3818 > volume #4 step 1
    3819 
    3820 > volume #4 level 0.01058
    3821 
    3822 > ui tool show "Model-map Q-Score"
    3823 
    3824 > style #3 stick
    3825 
    3826 Changed 6323 atom styles 
    3827 
    3828 > color #3 byhetero
    3829 
    3830 > transparency #4 60
    3831 
    3832 > qscore #3 toVolume #4 useGui false pointsPerShell 8 shellRadiusStep 0.100
    3833 > maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails false
    3834 
    3835 Overall mean Q-Score: 0.67 
    3836 
    3837 > close #1-3#4
    3838 
    3839 > open "/Users/zhouling95/Documents/Academic/McLellan
    3840 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_119/AF3_J108_zflip_114-coot-0_real_space_refined_119.pdb"
    3841 
    3842 Chain information for AF3_J108_zflip_114-coot-0_real_space_refined_119.pdb #1 
    3843 --- 
    3844 Chain | Description 
    3845 A | No description available 
    3846 B | No description available 
    3847 C | No description available 
    3848 D | No description available 
    3849 E | No description available 
    3850  
    3851 
    3852 > open "/Users/zhouling95/Documents/Academic/McLellan
    3853 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    3854 
    3855 Opened P913_J108_DeepEMhancer_zflipped.mrc as #2, grid size 384,384,384, pixel
    3856 0.933, shown at level 0.000654, step 2, values float32 
    3857 
    3858 > style stick
    3859 
    3860 Changed 6323 atom styles 
    3861 
    3862 > surface dust #2 size 9.33
    3863 
    3864 > volume #2 step 1
    3865 
    3866 > volume #2 level 0.0006542
    3867 
    3868 > volume #2 level 0.006858
    3869 
    3870 > color byhetero
    3871 
    3872 > volume #2 level 0.003756
    3873 
    3874 > volume #2 color #b2b2b25f
    3875 
    3876 > volume #2 color #b2b2b25e
    3877 
    3878 > show cartoons
    3879 
    3880 > volume #2 color #b2b2b2
    3881 
    3882 > open "/Users/zhouling95/Documents/Academic/McLellan
    3883 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_48/AF3_del_J108_zflip_047_real_space_refined_048.pdb"
    3884 
    3885 Chain information for AF3_del_J108_zflip_047_real_space_refined_048.pdb #3 
    3886 --- 
    3887 Chain | Description 
    3888 A | No description available 
    3889 B | No description available 
    3890 C | No description available 
    3891 D | No description available 
    3892 E | No description available 
    3893  
    3894 
    3895 > style stick
    3896 
    3897 Changed 18777 atom styles 
    3898 
    3899 > hide H
    3900 
    3901 > color #3 #5939eeff
    3902 
    3903 > color #3 #58b5eeff
    3904 
    3905 > color byhetero
    3906 
    3907 > volume #2 color #b2b2b26a
    3908 
    3909 > volume #2 color #b2b2b26b
    3910 
    3911 > show cartoons
    3912 
    3913 > surface dust #2 size 9.33
    3914 
    3915 > open "/Users/zhouling95/Documents/Academic/McLellan
    3916 > Lab/MPXV/OPG153/AF3_J108_zflip_119-coot-1.pdb"
    3917 
    3918 Chain information for AF3_J108_zflip_119-coot-1.pdb #4 
    3919 --- 
    3920 Chain | Description 
    3921 A | No description available 
    3922 B | No description available 
    3923 C | No description available 
    3924 D | No description available 
    3925 E | No description available 
    3926  
    3927 
    3928 > style stick
    3929 
    3930 Changed 25100 atom styles 
    3931 
    3932 > color #4 #deee25ff
    3933 
    3934 > show cartoons
    3935 
    3936 > volume #2 level 0.00996
    3937 
    3938 > lighting simple
    3939 
    3940 > color byhetero
    3941 
    3942 > hide #1 models
    3943 
    3944 > show #1 models
    3945 
    3946 > show cartoons
    3947 
    3948 > open
    3949 > /Users/zhouling95/Library/Containers/net.whatsapp.WhatsApp/Data/tmp/documents/FE326F4C-6797-4A8B-B80E-480FCEF94D36/153G-02M12-Kabat_fit-
    3950 > coot-20.pdb
    3951 
    3952 Summary of feedback from opening
    3953 /Users/zhouling95/Library/Containers/net.whatsapp.WhatsApp/Data/tmp/documents/FE326F4C-6797-4A8B-B80E-480FCEF94D36/153G-02M12-Kabat_fit-
    3954 coot-20.pdb 
    3955 --- 
    3956 warning | Cannot find LINK/SSBOND residue CYS (25 ) 
    3957  
    3958 Chain information for 153G-02M12-Kabat_fit-coot-20.pdb #5 
    3959 --- 
    3960 Chain | Description 
    3961 A | No description available 
    3962 B | No description available 
    3963 C | No description available 
    3964  
    3965 
    3966 > mmaker #5 to #1
    3967 
    3968 Computing secondary structure 
    3969 Parameters 
    3970 --- 
    3971 Chain pairing | bb 
    3972 Alignment algorithm | Needleman-Wunsch 
    3973 Similarity matrix | BLOSUM-62 
    3974 SS fraction | 0.3 
    3975 Gap open (HH/SS/other) | 18/18/6 
    3976 Gap extend | 1 
    3977 SS matrix |  |  | H | S | O 
    3978 ---|---|---|--- 
    3979 H | 6 | -9 | -6 
    3980 S |  | 6 | -6 
    3981 O |  |  | 4 
    3982 Iteration cutoff | 2 
    3983  
    3984 Matchmaker AF3_J108_zflip_114-coot-0_real_space_refined_119.pdb, chain A (#1)
    3985 with 153G-02M12-Kabat_fit-coot-20.pdb, chain A (#5), sequence alignment score
    3986 = 1728.3 
    3987 RMSD between 343 pruned atom pairs is 0.547 angstroms; (across all 345 pairs:
    3988 0.574) 
    3989  
    3990 
    3991 > show atoms
    3992 
    3993 > hide H
    3994 
    3995 > open "/Users/zhouling95/Documents/Academic/McLellan
    3996 > Lab/MPXV/OPG153/AF3_J108_zflip_119-coot-3.pdb"
    3997 
    3998 Chain information for AF3_J108_zflip_119-coot-3.pdb #6 
    3999 --- 
    4000 Chain | Description 
    4001 A | No description available 
    4002 B | No description available 
    4003 C | No description available 
    4004 D | No description available 
    4005 E | No description available 
    4006  
    4007 
    4008 > style stick
    4009 
    4010 Changed 36030 atom styles 
    4011 
    4012 > show cartoons
    4013 
    4014 > color #6 #35ee59ff
    4015 
    4016 > hide #5 models
    4017 
    4018 > dssp
    4019 
    4020 Computing secondary structure 
    4021 
    4022 > hide #4 models
    4023 
    4024 > show #4 models
    4025 
    4026 > hide #4 models
    4027 
    4028 > hide #6 models
    4029 
    4030 > show #6 models
    4031 
    4032 > select add #6
    4033 
    4034 6323 atoms, 6485 bonds, 796 residues, 1 model selected 
    4035 
    4036 > select subtract #6
    4037 
    4038 Nothing selected 
    4039 
    4040 > select add #6
    4041 
    4042 6323 atoms, 6485 bonds, 796 residues, 1 model selected 
    4043 
    4044 > select subtract #6
    4045 
    4046 Nothing selected 
    4047 
    4048 > show #1,3,6 atoms
    4049 
    4050 > hide H
    4051 
    4052 > hide #3 models
    4053 
    4054 > show #3 models
    4055 
    4056 > hide #3 models
    4057 
    4058 > show #3 models
    4059 
    4060 > dssp
    4061 
    4062 Computing secondary structure 
    4063 
    4064 > show #5 models
    4065 
    4066 > hide #5 models
    4067 
    4068 > show #5 models
    4069 
    4070 > close #3-6
    4071 
    4072 > close #1
    4073 
    4074 > open "/Users/zhouling95/Documents/Academic/McLellan
    4075 > Lab/MPXV/OPG153/AF3_J108_zflip_131-coot-1.pdb"
    4076 
    4077 Chain information for AF3_J108_zflip_131-coot-1.pdb #1 
    4078 --- 
    4079 Chain | Description 
    4080 A | No description available 
    4081 B | No description available 
    4082 C | No description available 
    4083 D | No description available 
    4084 E | No description available 
    4085  
    4086 
    4087 > style stick
    4088 
    4089 Changed 6323 atom styles 
    4090 
    4091 > show cartoons
    4092 
    4093 > color byhetero
    4094 
    4095 > isolde start
    4096 
    4097 > set selectionWidth 4
    4098 
    4099 Done loading forcefield 
    4100 
    4101 > isolde set simFidelityMode Medium/Medium
    4102 
    4103 ISOLDE: setting sim fidelity mode to Medium/Medium 
    4104 nonbonded_cutoff_distance = 0.900000 
    4105 use_gbsa = True 
    4106 gbsa_cutoff = 1.100000 
    4107 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4108 chains... 
    4109 ISOLDE: Corrected atom nomenclature of 37 residues in model #1 to IUPAC-IUB
    4110 standards. 
    4111 Chain information for AF3_J108_zflip_131-coot-1.pdb 
    4112 --- 
    4113 Chain | Description 
    4114 1.2/A | No description available 
    4115 1.2/B | No description available 
    4116 1.2/C | No description available 
    4117 1.2/D | No description available 
    4118 1.2/E | No description available 
    4119  
    4120 
    4121 > clipper associate #2 toModel #1
    4122 
    4123 Opened P913_J108_DeepEMhancer_zflipped.mrc as #1.1.1.1, grid size 384,384,384,
    4124 pixel 0.933, shown at step 1, values float32 
    4125 
    4126 > ui tool show "Ramachandran Plot"
    4127 
    4128 > addh
    4129 
    4130 Summary of feedback from adding hydrogens to AF3_J108_zflip_131-coot-1.pdb
    4131 #1.2 
    4132 --- 
    4133 notes | No usable SEQRES records for AF3_J108_zflip_131-coot-1.pdb (#1.2) chain A; guessing termini instead 
    4134 No usable SEQRES records for AF3_J108_zflip_131-coot-1.pdb (#1.2) chain B;
    4135 guessing termini instead 
    4136 No usable SEQRES records for AF3_J108_zflip_131-coot-1.pdb (#1.2) chain C;
    4137 guessing termini instead 
    4138 No usable SEQRES records for AF3_J108_zflip_131-coot-1.pdb (#1.2) chain D;
    4139 guessing termini instead 
    4140 No usable SEQRES records for AF3_J108_zflip_131-coot-1.pdb (#1.2) chain E;
    4141 guessing termini instead 
    4142 Chain-initial residues that are actual N termini: /A ASN 19, /B VAL 2, /C ILE
    4143 2, /D VAL 2, /E ALA 1 
    4144 Chain-initial residues that are not actual N termini: 
    4145 Chain-final residues that are actual C termini: /B VAL 111, /C LYS 107, /D SER
    4146 113, /E LYS 107 
    4147 Chain-final residues that are not actual C termini: /A ASN 364 
    4148 619 hydrogen bonds 
    4149 /A ASN 364 is not terminus, removing H atom from 'C' 
    4150 6131 hydrogens added 
    4151  
    4152 
    4153 > volume #1.1.1.1 level 0.01511
    4154 
    4155 > select #1/A:328
    4156 
    4157 19 atoms, 18 bonds, 1 residue, 1 model selected 
    4158 
    4159 > view #1/A:328
    4160 
    4161 > isolde sim start /A:328
    4162 
    4163 ISOLDE: started sim 
    4164 
    4165 > isolde sim stop
    4166 
    4167 Sim termination reason: None 
    4168 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4169 chains... 
    4170 ISOLDE: Corrected atom nomenclature of 2 residues in model #1.2 to IUPAC-IUB
    4171 standards. 
    4172 ISOLDE: stopped sim 
    4173 
    4174 > isolde sim start /A:329
    4175 
    4176 ISOLDE: started sim 
    4177 
    4178 > isolde sim stop
    4179 
    4180 Sim termination reason: None 
    4181 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4182 chains... 
    4183 ISOLDE: stopped sim 
    4184 
    4185 > save "/Users/zhouling95/Documents/Academic/McLellan
    4186 > Lab/MPXV/OPG153/AF3_J108_zflip_131-coot-1-isolde.pdb"
    4187 
    4188 > close #1
    4189 
    4190 > open "/Users/zhouling95/Documents/Academic/McLellan
    4191 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_141/AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb"
    4192 
    4193 Chain information for AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb #1 
    4194 --- 
    4195 Chain | Description 
    4196 A | No description available 
    4197 B | No description available 
    4198 C | No description available 
    4199 D | No description available 
    4200 E | No description available 
    4201  
    4202 
    4203 > open "/Users/zhouling95/Documents/Academic/McLellan
    4204 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    4205 
    4206 Opened P913_J108_DeepEMhancer_zflipped.mrc as #2, grid size 384,384,384, pixel
    4207 0.933, shown at level 0.000654, step 2, values float32 
    4208 
    4209 > style stick
    4210 
    4211 Changed 6323 atom styles 
    4212 
    4213 > volume #2 step 1
    4214 
    4215 > volume #2 level 0.01616
    4216 
    4217 > surface dust #2 size 9.33
    4218 
    4219 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4220 chains... 
    4221 ISOLDE: Corrected atom nomenclature of 41 residues in model #1 to IUPAC-IUB
    4222 standards. 
    4223 Chain information for AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb 
    4224 --- 
    4225 Chain | Description 
    4226 1.2/A | No description available 
    4227 1.2/B | No description available 
    4228 1.2/C | No description available 
    4229 1.2/D | No description available 
    4230 1.2/E | No description available 
    4231  
    4232 
    4233 > clipper associate #2 toModel #1
    4234 
    4235 Opened P913_J108_DeepEMhancer_zflipped.mrc as #1.1.1.1, grid size 384,384,384,
    4236 pixel 0.933, shown at step 1, values float32 
    4237 
    4238 > addh
    4239 
    4240 Summary of feedback from adding hydrogens to
    4241 AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb #1.2 
    4242 --- 
    4243 notes | No usable SEQRES records for AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb (#1.2) chain A; guessing termini instead 
    4244 No usable SEQRES records for
    4245 AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb (#1.2) chain B; guessing
    4246 termini instead 
    4247 No usable SEQRES records for
    4248 AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb (#1.2) chain C; guessing
    4249 termini instead 
    4250 No usable SEQRES records for
    4251 AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb (#1.2) chain D; guessing
    4252 termini instead 
    4253 No usable SEQRES records for
    4254 AF3_J108_zflip_131-coot-1_real_space_refined_141.pdb (#1.2) chain E; guessing
    4255 termini instead 
    4256 Chain-initial residues that are actual N termini: /A ASN 19, /B VAL 2, /C ILE
    4257 2, /D VAL 2, /E ALA 1 
    4258 Chain-initial residues that are not actual N termini: 
    4259 Chain-final residues that are actual C termini: /B VAL 111, /C LYS 107, /D SER
    4260 113, /E LYS 107 
    4261 Chain-final residues that are not actual C termini: /A ASN 364 
    4262 616 hydrogen bonds 
    4263 /A ASN 364 is not terminus, removing H atom from 'C' 
    4264 6131 hydrogens added 
    4265  
    4266 
    4267 > ui tool show "Ramachandran Plot"
    4268 
    4269 > isolde sim start /A-E
    4270 
    4271 ISOLDE: started sim 
    4272 
    4273 > volume #1.1.1.1 level 0.01837
    4274 
    4275 > isolde pepflip /A:320
    4276 
    4277 > volume #1.1.1.1 level 0.005965
    4278 
    4279 > isolde pepflip /A:108
    4280 
    4281 > isolde pepflip /E:69
    4282 
    4283 > isolde sim stop discardTo start
    4284 
    4285 Sim termination reason: None 
    4286 reverting to start 
    4287 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4288 chains... 
    4289 ISOLDE: stopped sim 
    4290 Computing secondary structure 
    4291 s1:
    4292 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4293 s2:
    4294 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4295 s1:
    4296 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIIS..GKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALR........IRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4297 s2:
    4298 ...........................................................................VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSL.KSRVTISVD.TSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.................................................................................................................................................................. 
    4299 s1:
    4300 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4301 s2:
    4302 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    4303 s1:
    4304 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4305 s2:
    4306 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    4307 s1:
    4308 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4309 s2:
    4310 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    4311 s1:
    4312 ...........................................................................VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSL.KSRVTISVD.TSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.................................................................................................................................................................. 
    4313 s2:
    4314 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIIS..GKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALR........IRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4315 s1:
    4316 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    4317 s2:
    4318 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    4319 s1:
    4320 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    4321 s2:
    4322 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    4323 s1:
    4324 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    4325 s2:
    4326 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    4327 s1:
    4328 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    4329 s2:
    4330 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    4331 s1:
    4332 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    4333 s2:
    4334 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4335 s1:
    4336 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    4337 s2:
    4338 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    4339 s1:
    4340 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    4341 s2:
    4342 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    4343 s1:
    4344 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    4345 s2:
    4346 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    4347 s1:
    4348 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    4349 s2:
    4350 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    4351 s1:
    4352 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    4353 s2:
    4354 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4355 s1:
    4356 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    4357 s2:
    4358 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    4359 s1:
    4360 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    4361 s2:
    4362 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    4363 s1:
    4364 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    4365 s2:
    4366 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    4367 s1:
    4368 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    4369 s2:
    4370 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    4371 s1:
    4372 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    4373 s2:
    4374 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    4375 s1:
    4376 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    4377 s2:
    4378 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    4379 s1:
    4380 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    4381 s2:
    4382 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    4383 s1:
    4384 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    4385 s2:
    4386 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    4387 s1:
    4388 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    4389 s2:
    4390 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    4391 
    4392 "Adjust for PAE" is checked in the distance restraint options, but the
    4393 reference model has no PAE matrix assigned. This option has been ignored. 
    4394 
    4395 > isolde restrain distances "#1.2/A","#1.2/B","#1.2/C","#1.2/D","#1.2/E"
    4396 > templateAtoms "#1.2/A","#1.2/B","#1.2/C","#1.2/D","#1.2/E" perChain false
    4397 > adjustForConfidence false useCoordinateAlignment false kappa 4.40 fallOff
    4398 > 2.50 groupName "Reference Distance Restraints"
    4399 
    4400 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4401 chains... 
    4402 
    4403 > isolde restrain torsions #1.2/A templateResidues #1.2/A adjustForConfidence
    4404 > false sidechains true springConstant 250.00 alpha 0.20
    4405 
    4406 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4407 chains... 
    4408 
    4409 > isolde restrain torsions #1.2/B templateResidues #1.2/B adjustForConfidence
    4410 > false sidechains true springConstant 250.00 alpha 0.20
    4411 
    4412 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4413 chains... 
    4414 
    4415 > isolde restrain torsions #1.2/C templateResidues #1.2/C adjustForConfidence
    4416 > false sidechains true springConstant 250.00 alpha 0.20
    4417 
    4418 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4419 chains... 
    4420 
    4421 > isolde restrain torsions #1.2/D templateResidues #1.2/D adjustForConfidence
    4422 > false sidechains true springConstant 250.00 alpha 0.20
    4423 
    4424 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4425 chains... 
    4426 
    4427 > isolde restrain torsions #1.2/E templateResidues #1.2/E adjustForConfidence
    4428 > false sidechains true springConstant 250.00 alpha 0.20
    4429 
    4430 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4431 chains... 
    4432 
    4433 > isolde sim start /A:107
    4434 
    4435 ISOLDE: started sim 
    4436 
    4437 > isolde sim stop
    4438 
    4439 Sim termination reason: None 
    4440 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4441 chains... 
    4442 ISOLDE: stopped sim 
    4443 
    4444 > ; #1
    4445 
    4446 Incomplete command: sequence 
    4447 
    4448 > select #1
    4449 
    4450 12454 atoms, 12616 bonds, 796 residues, 21 models selected 
    4451 
    4452 > isolde sim start /A-E
    4453 
    4454 ISOLDE: started sim 
    4455 
    4456 > isolde sim stop
    4457 
    4458 Sim termination reason: None 
    4459 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4460 chains... 
    4461 ISOLDE: Corrected atom nomenclature of 2 residues in model #1.2 to IUPAC-IUB
    4462 standards. 
    4463 ISOLDE: stopped sim 
    4464 
    4465 > save "/Users/zhouling95/Documents/Academic/McLellan
    4466 > Lab/MPXV/OPG153/AF3_J108_zflip_141-isolde.pdb"
    4467 
    4468 > close #1
    4469 
    4470 > open "/Users/zhouling95/Documents/Academic/McLellan
    4471 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    4472 
    4473 Opened P913_J108_DeepEMhancer_zflipped.mrc as #1, grid size 384,384,384, pixel
    4474 0.933, shown at level 0.000654, step 2, values float32 
    4475 
    4476 > open "/Users/zhouling95/Documents/Academic/McLellan
    4477 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_145/AF3_J108_zflip_141-isolde_real_space_refined_145.pdb"
    4478 
    4479 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145.pdb #2 
    4480 --- 
    4481 Chain | Description 
    4482 A | No description available 
    4483 B | No description available 
    4484 C | No description available 
    4485 D | No description available 
    4486 E | No description available 
    4487  
    4488 
    4489 > color byhetero
    4490 
    4491 > style stick
    4492 
    4493 Changed 12454 atom styles 
    4494 
    4495 > volume #1 step 1
    4496 
    4497 > volume #1 color #b2b2b26b
    4498 
    4499 > surface dust #1 size 9.33
    4500 
    4501 > hide H
    4502 
    4503 > show cartoons
    4504 
    4505 > volume #1 level 0.01616
    4506 
    4507 > volume #1 level 0.00996
    4508 
    4509 > color bychain
    4510 
    4511 > color byhetero
    4512 
    4513 > open
    4514 > /Users/zhouling95/Library/Containers/net.whatsapp.WhatsApp/Data/tmp/documents/0F160952-8339-44A6-A51F-F6112F38230F/153G-02M12-Kabat_fit-
    4515 > coot-20.pdb
    4516 
    4517 Summary of feedback from opening
    4518 /Users/zhouling95/Library/Containers/net.whatsapp.WhatsApp/Data/tmp/documents/0F160952-8339-44A6-A51F-F6112F38230F/153G-02M12-Kabat_fit-
    4519 coot-20.pdb 
    4520 --- 
    4521 warning | Cannot find LINK/SSBOND residue CYS (25 ) 
    4522  
    4523 Chain information for 153G-02M12-Kabat_fit-coot-20.pdb #3 
    4524 --- 
    4525 Chain | Description 
    4526 A | No description available 
    4527 B | No description available 
    4528 C | No description available 
    4529  
    4530 
    4531 > mmaker #3 to #2
    4532 
    4533 Computing secondary structure 
    4534 Parameters 
    4535 --- 
    4536 Chain pairing | bb 
    4537 Alignment algorithm | Needleman-Wunsch 
    4538 Similarity matrix | BLOSUM-62 
    4539 SS fraction | 0.3 
    4540 Gap open (HH/SS/other) | 18/18/6 
    4541 Gap extend | 1 
    4542 SS matrix |  |  | H | S | O 
    4543 ---|---|---|--- 
    4544 H | 6 | -9 | -6 
    4545 S |  | 6 | -6 
    4546 O |  |  | 4 
    4547 Iteration cutoff | 2 
    4548  
    4549 Matchmaker AF3_J108_zflip_141-isolde_real_space_refined_145.pdb, chain A (#2)
    4550 with 153G-02M12-Kabat_fit-coot-20.pdb, chain A (#3), sequence alignment score
    4551 = 1739.7 
    4552 RMSD between 343 pruned atom pairs is 0.537 angstroms; (across all 345 pairs:
    4553 0.567) 
    4554  
    4555 
    4556 > show atoms
    4557 
    4558 > hide H
    4559 
    4560 > hide #3 models
    4561 
    4562 > show #3 models
    4563 
    4564 > open "/Users/zhouling95/Documents/Academic/McLellan
    4565 > Lab/MPXV/OPG153/AF3_J108_zflip_141-isolde_real_space_refined_145-coot-0.pdb"
    4566 
    4567 Chain information for
    4568 AF3_J108_zflip_141-isolde_real_space_refined_145-coot-0.pdb #4 
    4569 --- 
    4570 Chain | Description 
    4571 A | No description available 
    4572 B | No description available 
    4573 C | No description available 
    4574 D | No description available 
    4575 E | No description available 
    4576  
    4577 
    4578 > show atoms
    4579 
    4580 > style stick
    4581 
    4582 Changed 23384 atom styles 
    4583 
    4584 > show cartoons
    4585 
    4586 > hide H
    4587 
    4588 > color #4 #4fee55ff
    4589 
    4590 > color byhetero
    4591 
    4592 > hide #4 models
    4593 
    4594 > show #4 models
    4595 
    4596 > hide #4 models
    4597 
    4598 > show #4 models
    4599 
    4600 > hide #4 models
    4601 
    4602 > show #4 models
    4603 
    4604 > close #4
    4605 
    4606 > open "/Users/zhouling95/Documents/Academic/McLellan
    4607 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_145/AF3_J108_zflip_141-isolde_real_space_refined_145-pm.pdb"
    4608 
    4609 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145-pm.pdb
    4610 #4 
    4611 --- 
    4612 Chain | Description 
    4613 A | No description available 
    4614 B | No description available 
    4615 C | No description available 
    4616 D | No description available 
    4617 E | No description available 
    4618  
    4619 
    4620 > style stick
    4621 
    4622 Changed 29515 atom styles 
    4623 
    4624 > color byhetero
    4625 
    4626 > show cartoons
    4627 
    4628 Computing secondary structure 
    4629 
    4630 > hide H
    4631 
    4632 > hide #3 models
    4633 
    4634 > hide #2 models
    4635 
    4636 > show #2 models
    4637 
    4638 > hide #2 models
    4639 
    4640 > show #2 models
    4641 
    4642 > hide #4 models
    4643 
    4644 > show #4 models
    4645 
    4646 > hide #4 models
    4647 
    4648 > show #4 models
    4649 
    4650 > hide #2 models
    4651 
    4652 > show #!1 models
    4653 
    4654 > show #2 models
    4655 
    4656 > hide #4 models
    4657 
    4658 > volume #1 level 0.0006542
    4659 
    4660 > volume #1 level 0.006858
    4661 
    4662 > dssp
    4663 
    4664 Computing secondary structure 
    4665 
    4666 > volume #1 level 0.003756
    4667 
    4668 > ui tool show "Model-map Q-Score"
    4669 
    4670 > style #2 stick
    4671 
    4672 Changed 12454 atom styles 
    4673 
    4674 > color #2 byhetero
    4675 
    4676 > transparency #1 60
    4677 
    4678 > qscore #2 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
    4679 > maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails false
    4680 
    4681 Overall mean Q-Score: 0.68 
    4682 
    4683 > volume #1 level 0.01616
    4684 
    4685 > ui tool show "Show Sequence Viewer"
    4686 
    4687 > sequence chain #4/A
    4688 
    4689 Alignment identifier is 4/A 
    4690 
    4691 > select #4/A:19
    4692 
    4693 16 atoms, 15 bonds, 1 residue, 1 model selected 
    4694 
    4695 > select #4/A
    4696 
    4697 5649 atoms, 5718 bonds, 346 residues, 1 model selected 
    4698 
    4699 > ui tool show "Show Sequence Viewer"
    4700 
    4701 > sequence chain #4/D
    4702 
    4703 Alignment identifier is 4/D 
    4704 
    4705 > select #4/D:113
    4706 
    4707 12 atoms, 11 bonds, 1 residue, 1 model selected 
    4708 
    4709 > select #4/D
    4710 
    4711 1784 atoms, 1807 bonds, 120 residues, 1 model selected 
    4712 
    4713 > ui tool show "Show Sequence Viewer"
    4714 
    4715 > sequence chain #4/E
    4716 
    4717 Alignment identifier is 4/E 
    4718 
    4719 > select #4/E:107
    4720 
    4721 23 atoms, 22 bonds, 1 residue, 1 model selected 
    4722 
    4723 > select #4/E
    4724 
    4725 1610 atoms, 1627 bonds, 107 residues, 1 model selected 
    4726 
    4727 > ui tool show "Show Sequence Viewer"
    4728 
    4729 > sequence chain #4/B
    4730 
    4731 Alignment identifier is 4/B 
    4732 
    4733 > select #4/B:110-111
    4734 
    4735 31 atoms, 30 bonds, 2 residues, 1 model selected 
    4736 
    4737 > select #4/B
    4738 
    4739 1823 atoms, 1851 bonds, 117 residues, 1 model selected 
    4740 
    4741 > ui tool show "Show Sequence Viewer"
    4742 
    4743 > sequence chain #4/C
    4744 
    4745 Alignment identifier is 4/C 
    4746 
    4747 > select #4/C:2
    4748 
    4749 21 atoms, 20 bonds, 1 residue, 1 model selected 
    4750 
    4751 > select #4/C
    4752 
    4753 1588 atoms, 1608 bonds, 106 residues, 1 model selected 
    4754 
    4755 > ui tool show "Show Sequence Viewer"
    4756 
    4757 > sequence chain #4/D
    4758 
    4759 Alignment identifier is 4/D 
    4760 
    4761 > ui tool show "Show Sequence Viewer"
    4762 
    4763 > sequence chain #4/E
    4764 
    4765 Alignment identifier is 4/E 
    4766 
    4767 > ui tool show "Show Sequence Viewer"
    4768 
    4769 > sequence chain #4/D
    4770 
    4771 Destroying pre-existing alignment with identifier 4/D 
    4772 Alignment identifier is 4/D 
    4773 
    4774 > ui tool show "Show Sequence Viewer"
    4775 
    4776 > sequence chain #4/E
    4777 
    4778 Destroying pre-existing alignment with identifier 4/E 
    4779 Alignment identifier is 4/E 
    4780 
    4781 > select
    4782 > #4/D:3-7,10-12,18-25,34-39,45-51,57-59,67-72,77-82,88-98,100A-103,107-111
    4783 
    4784 1086 atoms, 1093 bonds, 67 residues, 1 model selected 
    4785 
    4786 > select #4/E:4-7,10-12,19-25,33-38,45-48,62-66,71-75,85-90,103-105
    4787 
    4788 699 atoms, 697 bonds, 43 residues, 1 model selected 
    4789 
    4790 > ui tool show "Show Sequence Viewer"
    4791 
    4792 > sequence chain #4/B
    4793 
    4794 Alignment identifier is 4/B 
    4795 
    4796 > ui tool show "Show Sequence Viewer"
    4797 
    4798 > sequence chain #4/C
    4799 
    4800 Alignment identifier is 4/C 
    4801 
    4802 > select #4/B:3-6,18-25,33-39,46-52,57-59,67-72,77-82,88-95,100D-103,107-109
    4803 
    4804 948 atoms, 956 bonds, 56 residues, 1 model selected 
    4805 
    4806 > show #3 models
    4807 
    4808 > show #4 models
    4809 
    4810 > hide #4 models
    4811 
    4812 > hide #3 models
    4813 
    4814 > hide #!1 models
    4815 
    4816 > show #!1 models
    4817 
    4818 > close #2
    4819 
    4820 > close #1
    4821 
    4822 > open "/Users/zhouling95/Documents/Academic/McLellan
    4823 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_145/AF3_J108_zflip_141-isolde_real_space_refined_145.pdb"
    4824 
    4825 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145.pdb #1 
    4826 --- 
    4827 Chain | Description 
    4828 A | No description available 
    4829 B | No description available 
    4830 C | No description available 
    4831 D | No description available 
    4832 E | No description available 
    4833  
    4834 
    4835 > open "/Users/zhouling95/Documents/Academic/McLellan
    4836 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    4837 
    4838 Opened P913_J108_DeepEMhancer_zflipped.mrc as #2, grid size 384,384,384, pixel
    4839 0.933, shown at level 0.000654, step 2, values float32 
    4840 
    4841 > style #1 stick
    4842 
    4843 Changed 12454 atom styles 
    4844 
    4845 > surface dust #2 size 9.33
    4846 
    4847 > volume #2 step 1
    4848 
    4849 > volume #2 level 0.01306
    4850 
    4851 > color #1 byhetero
    4852 
    4853 > hide H
    4854 
    4855 > volume #2 color #b2b2b270
    4856 
    4857 > isolde start
    4858 
    4859 > set selectionWidth 4
    4860 
    4861 Done loading forcefield 
    4862 
    4863 > isolde set simFidelityMode Medium/Medium
    4864 
    4865 ISOLDE: setting sim fidelity mode to Medium/Medium 
    4866 nonbonded_cutoff_distance = 0.900000 
    4867 use_gbsa = True 
    4868 gbsa_cutoff = 1.100000 
    4869 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4870 chains... 
    4871 ISOLDE: Corrected atom nomenclature of 42 residues in model #1 to IUPAC-IUB
    4872 standards. 
    4873 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145.pdb 
    4874 --- 
    4875 Chain | Description 
    4876 1.2/A | No description available 
    4877 1.2/B | No description available 
    4878 1.2/C | No description available 
    4879 1.2/D | No description available 
    4880 1.2/E | No description available 
    4881  
    4882 
    4883 > close #1.2
    4884 
    4885 Deleting atomic symmetry model... 
    4886 Deleting atomic symmetry model... 
    4887 
    4888 > open "/Users/zhouling95/Documents/Academic/McLellan
    4889 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_145/AF3_J108_zflip_141-isolde_real_space_refined_145.pdb"
    4890 
    4891 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145.pdb #5 
    4892 --- 
    4893 Chain | Description 
    4894 A | No description available 
    4895 B | No description available 
    4896 C | No description available 
    4897 D | No description available 
    4898 E | No description available 
    4899  
    4900 
    4901 > style #5 stick
    4902 
    4903 Changed 12454 atom styles 
    4904 
    4905 > show #5 cartoons
    4906 
    4907 > hide H
    4908 
    4909 > color #5 byhetero
    4910 
    4911 > select #5:Cys
    4912 
    4913 122 atoms, 115 bonds, 12 residues, 1 model selected 
    4914 
    4915 > ui tool show "Side View"
    4916 
    4917 > select #5:Pro
    4918 
    4919 378 atoms, 380 bonds, 27 residues, 1 model selected 
    4920 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    4921 chains... 
    4922 ISOLDE: Corrected atom nomenclature of 42 residues in model #5 to IUPAC-IUB
    4923 standards. 
    4924 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145.pdb 
    4925 --- 
    4926 Chain | Description 
    4927 5.2/A | No description available 
    4928 5.2/B | No description available 
    4929 5.2/C | No description available 
    4930 5.2/D | No description available 
    4931 5.2/E | No description available 
    4932  
    4933 Deleting atomic symmetry model... 
    4934 
    4935 > select #5/C:8,95
    4936 
    4937 28 atoms, 28 bonds, 2 residues, 1 model selected 
    4938 
    4939 > view #5/C:8,95
    4940 
    4941 > close #5
    4942 
    4943 Deleting atomic symmetry model... 
    4944 
    4945 > open "/Users/zhouling95/Documents/Academic/McLellan
    4946 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_145/AF3_J108_zflip_141-isolde_real_space_refined_145.pdb"
    4947 
    4948 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145.pdb #5 
    4949 --- 
    4950 Chain | Description 
    4951 A | No description available 
    4952 B | No description available 
    4953 C | No description available 
    4954 D | No description available 
    4955 E | No description available 
    4956  
    4957 
    4958 > style #5 stick
    4959 
    4960 Changed 12454 atom styles 
    4961 
    4962 > show #5 cartoons
    4963 
    4964 > color #5 byhetero
    4965 
    4966 > hide H
    4967 
    4968 > volume #2 level 0.006858
    4969 
    4970 > close #5
    4971 
    4972 Deleting atomic symmetry model... 
    4973 
    4974 > open "/Users/zhouling95/Documents/Academic/McLellan
    4975 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_145/AF3_J108_zflip_141-isolde_real_space_refined_145.pdb"
    4976 
    4977 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145.pdb #5 
    4978 --- 
    4979 Chain | Description 
    4980 A | No description available 
    4981 B | No description available 
    4982 C | No description available 
    4983 D | No description available 
    4984 E | No description available 
    4985  
    4986 
    4987 > style #5 stick
    4988 
    4989 Changed 12454 atom styles 
    4990 
    4991 > show #5 cartoons
    4992 
    4993 > color #5 byhetero
    4994 
    4995 > hide H
    4996 
    4997 > open "/Users/zhouling95/Documents/Academic/McLellan
    4998 > Lab/MPXV/OPG153/AF3_J108_zflip_145-coot-0.pdb"
    4999 
    5000 Chain information for AF3_J108_zflip_145-coot-0.pdb #6 
    5001 --- 
    5002 Chain | Description 
    5003 A | No description available 
    5004 B | No description available 
    5005 C | No description available 
    5006 D | No description available 
    5007 E | No description available 
    5008  
    5009 
    5010 > style #5-6 stick
    5011 
    5012 Changed 18777 atom styles 
    5013 
    5014 > show #5-6 cartoons
    5015 
    5016 > color #5-6 byhetero
    5017 
    5018 > volume #2 level 0.0004824
    5019 
    5020 > volume #2 level 0.01005
    5021 
    5022 > volume #2 level 0.006858
    5023 
    5024 > open "/Users/zhouling95/Documents/Academic/McLellan
    5025 > Lab/MPXV/OPG153/AF3_J108_zflip_145-coot-2.pdb"
    5026 
    5027 Chain information for AF3_J108_zflip_145-coot-2.pdb #7 
    5028 --- 
    5029 Chain | Description 
    5030 A | No description available 
    5031 B | No description available 
    5032 C | No description available 
    5033 D | No description available 
    5034 E | No description available 
    5035  
    5036 
    5037 > style #5-7 stick
    5038 
    5039 Changed 25100 atom styles 
    5040 
    5041 > show #5-7 cartoons
    5042 
    5043 > color #7 #446feeff
    5044 
    5045 > color #5-7 byhetero
    5046 
    5047 > close #6
    5048 
    5049 Deleting atomic symmetry model... 
    5050 
    5051 > close #4
    5052 
    5053 Deleting atomic symmetry model... 
    5054 
    5055 > open "/Users/zhouling95/Documents/Academic/McLellan
    5056 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_149/AF3_J108_zflip_145-coot-0_real_space_refined_149.pdb"
    5057 
    5058 Chain information for AF3_J108_zflip_145-coot-0_real_space_refined_149.pdb #4 
    5059 --- 
    5060 Chain | Description 
    5061 A | No description available 
    5062 B | No description available 
    5063 C | No description available 
    5064 D | No description available 
    5065 E | No description available 
    5066  
    5067 
    5068 > style #4-5,7 stick
    5069 
    5070 Changed 25100 atom styles 
    5071 
    5072 > color #4-5,7 byhetero
    5073 
    5074 > color #4 #e0ee1dff
    5075 
    5076 > color #4-5,7 byhetero
    5077 
    5078 > show #4-5,7 cartoons
    5079 
    5080 > hide #5 models
    5081 
    5082 > open "/Users/zhouling95/Documents/Academic/McLellan
    5083 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_152/AF3_J108_zflip_145-coot-2_real_space_refined_152.pdb"
    5084 
    5085 Chain information for AF3_J108_zflip_145-coot-2_real_space_refined_152.pdb #6 
    5086 --- 
    5087 Chain | Description 
    5088 A | No description available 
    5089 B | No description available 
    5090 C | No description available 
    5091 D | No description available 
    5092 E | No description available 
    5093  
    5094 
    5095 > style #4,6-7 stick
    5096 
    5097 Changed 18969 atom styles 
    5098 
    5099 > show #4,6-7 cartoons
    5100 
    5101 > color #4,6-7 byhetero
    5102 
    5103 > color #6 #21ee18ff
    5104 
    5105 > color #4,6-7 byhetero
    5106 
    5107 > open "/Users/zhouling95/Documents/Academic/McLellan
    5108 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_153/AF3_J108_zflip_145-coot-2_real_space_refined_153.pdb"
    5109 
    5110 Chain information for AF3_J108_zflip_145-coot-2_real_space_refined_153.pdb #8 
    5111 --- 
    5112 Chain | Description 
    5113 A | No description available 
    5114 B | No description available 
    5115 C | No description available 
    5116 D | No description available 
    5117 E | No description available 
    5118  
    5119 
    5120 > show #4,6-8 atoms
    5121 
    5122 > style #4,6-8 stick
    5123 
    5124 Changed 25292 atom styles 
    5125 
    5126 > show #4,6-8 cartoons
    5127 
    5128 > open "/Users/zhouling95/Documents/Academic/McLellan
    5129 > Lab/MPXV/OPG153/AF3_J108_zflip_153-coot-0.pdb"
    5130 
    5131 Chain information for AF3_J108_zflip_153-coot-0.pdb #9 
    5132 --- 
    5133 Chain | Description 
    5134 A | No description available 
    5135 B | No description available 
    5136 C | No description available 
    5137 D | No description available 
    5138 E | No description available 
    5139  
    5140 
    5141 > style #4,6-9 stick
    5142 
    5143 Changed 31615 atom styles 
    5144 
    5145 > close #8
    5146 
    5147 Deleting atomic symmetry model... 
    5148 
    5149 > close #7
    5150 
    5151 Deleting atomic symmetry model... 
    5152 
    5153 > close #4-6
    5154 
    5155 Deleting atomic symmetry model... 
    5156 
    5157 > close #3
    5158 
    5159 Deleting atomic symmetry model... 
    5160 
    5161 > close #1
    5162 
    5163 Deleting atomic symmetry model... 
    5164 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5165 chains... 
    5166 ISOLDE: Corrected atom nomenclature of 43 residues in model #9 to IUPAC-IUB
    5167 standards. 
    5168 Chain information for AF3_J108_zflip_153-coot-0.pdb 
    5169 --- 
    5170 Chain | Description 
    5171 1.2/A | No description available 
    5172 1.2/B | No description available 
    5173 1.2/C | No description available 
    5174 1.2/D | No description available 
    5175 1.2/E | No description available 
    5176  
    5177 
    5178 > clipper associate #2 toModel #1
    5179 
    5180 Opened P913_J108_DeepEMhancer_zflipped.mrc as #1.1.1.1, grid size 384,384,384,
    5181 pixel 0.933, shown at step 1, values float32 
    5182 
    5183 > addh
    5184 
    5185 Summary of feedback from adding hydrogens to AF3_J108_zflip_153-coot-0.pdb
    5186 #1.2 
    5187 --- 
    5188 notes | No usable SEQRES records for AF3_J108_zflip_153-coot-0.pdb (#1.2) chain A; guessing termini instead 
    5189 No usable SEQRES records for AF3_J108_zflip_153-coot-0.pdb (#1.2) chain B;
    5190 guessing termini instead 
    5191 No usable SEQRES records for AF3_J108_zflip_153-coot-0.pdb (#1.2) chain C;
    5192 guessing termini instead 
    5193 No usable SEQRES records for AF3_J108_zflip_153-coot-0.pdb (#1.2) chain D;
    5194 guessing termini instead 
    5195 No usable SEQRES records for AF3_J108_zflip_153-coot-0.pdb (#1.2) chain E;
    5196 guessing termini instead 
    5197 Chain-initial residues that are actual N termini: /A ASN 19, /B VAL 2, /C ILE
    5198 2, /D VAL 2, /E ALA 1 
    5199 Chain-initial residues that are not actual N termini: 
    5200 Chain-final residues that are actual C termini: /B VAL 111, /C LYS 107, /D SER
    5201 113, /E LYS 107 
    5202 Chain-final residues that are not actual C termini: /A ASN 364 
    5203 652 hydrogen bonds 
    5204 /A ASN 364 is not terminus, removing H atom from 'C' 
    5205 6131 hydrogens added 
    5206  
    5207 
    5208 > volume #1.1.1.1 level 0.05947
    5209 
    5210 Computing secondary structure 
    5211 s1:
    5212 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5213 s2:
    5214 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5215 s1:
    5216 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIIS..GKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALR........IRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5217 s2:
    5218 ...........................................................................VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSL.KSRVTISVD.TSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.................................................................................................................................................................. 
    5219 s1:
    5220 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5221 s2:
    5222 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    5223 s1:
    5224 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5225 s2:
    5226 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    5227 s1:
    5228 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5229 s2:
    5230 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    5231 s1:
    5232 ...........................................................................VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSL.KSRVTISVD.TSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.................................................................................................................................................................. 
    5233 s2:
    5234 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIIS..GKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALR........IRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5235 s1:
    5236 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    5237 s2:
    5238 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    5239 s1:
    5240 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    5241 s2:
    5242 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    5243 s1:
    5244 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    5245 s2:
    5246 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5247 s1:
    5248 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    5249 s2:
    5250 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    5251 s1:
    5252 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    5253 s2:
    5254 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5255 s1:
    5256 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    5257 s2:
    5258 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    5259 s1:
    5260 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    5261 s2:
    5262 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    5263 s1:
    5264 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    5265 s2:
    5266 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5267 s1:
    5268 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    5269 s2:
    5270 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    5271 s1:
    5272 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    5273 s2:
    5274 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5275 s1:
    5276 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5277 s2:
    5278 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    5279 s1:
    5280 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5281 s2:
    5282 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    5283 s1:
    5284 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5285 s2:
    5286 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5287 s1:
    5288 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5289 s2:
    5290 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    5291 s1:
    5292 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    5293 s2:
    5294 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5295 s1:
    5296 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    5297 s2:
    5298 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    5299 s1:
    5300 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    5301 s2:
    5302 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    5303 s1:
    5304 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    5305 s2:
    5306 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5307 s1:
    5308 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    5309 s2:
    5310 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    5311 
    5312 "Adjust for PAE" is checked in the distance restraint options, but the
    5313 reference model has no PAE matrix assigned. This option has been ignored. 
    5314 
    5315 > isolde restrain distances "#1.2/A","#1.2/B","#1.2/C","#1.2/D","#1.2/E"
    5316 > templateAtoms "#1.2/A","#1.2/B","#1.2/C","#1.2/D","#1.2/E" perChain false
    5317 > adjustForConfidence false useCoordinateAlignment false kappa 4.40 fallOff
    5318 > 2.50 groupName "Reference Distance Restraints"
    5319 
    5320 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5321 chains... 
    5322 
    5323 > isolde restrain torsions #1.2/A templateResidues #1.2/A adjustForConfidence
    5324 > false sidechains true springConstant 250.00 alpha 0.20
    5325 
    5326 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5327 chains... 
    5328 
    5329 > isolde restrain torsions #1.2/B templateResidues #1.2/B adjustForConfidence
    5330 > false sidechains true springConstant 250.00 alpha 0.20
    5331 
    5332 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5333 chains... 
    5334 
    5335 > isolde restrain torsions #1.2/C templateResidues #1.2/C adjustForConfidence
    5336 > false sidechains true springConstant 250.00 alpha 0.20
    5337 
    5338 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5339 chains... 
    5340 
    5341 > isolde restrain torsions #1.2/D templateResidues #1.2/D adjustForConfidence
    5342 > false sidechains true springConstant 250.00 alpha 0.20
    5343 
    5344 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5345 chains... 
    5346 
    5347 > isolde restrain torsions #1.2/E templateResidues #1.2/E adjustForConfidence
    5348 > false sidechains true springConstant 250.00 alpha 0.20
    5349 
    5350 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5351 chains... 
    5352 
    5353 > ui tool show "Ramachandran Plot"
    5354 
    5355 > select #1
    5356 
    5357 12454 atoms, 12616 bonds, 796 residues, 17 models selected 
    5358 
    5359 > isolde sim start /A-E
    5360 
    5361 ISOLDE: started sim 
    5362 
    5363 > isolde sim stop
    5364 
    5365 Sim termination reason: None 
    5366 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5367 chains... 
    5368 ISOLDE: Corrected atom nomenclature of 5 residues in model #1.2 to IUPAC-IUB
    5369 standards. 
    5370 ISOLDE: stopped sim 
    5371 
    5372 > save "/Users/zhouling95/Documents/Academic/McLellan
    5373 > Lab/MPXV/OPG153/AF3_J108_zflip_153-coot-0-isolde.pdb"
    5374 
    5375 > close #1
    5376 
    5377 > open "/Users/zhouling95/Documents/Academic/McLellan
    5378 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    5379 
    5380 Opened P913_J108_DeepEMhancer_zflipped.mrc as #1, grid size 384,384,384, pixel
    5381 0.933, shown at level 0.000654, step 2, values float32 
    5382 
    5383 > surface dust #1 size 9.33
    5384 
    5385 > volume #1 step 1
    5386 
    5387 > volume #1 level 0.01022
    5388 
    5389 > open "/Users/zhouling95/Documents/Academic/McLellan
    5390 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_154/AF3_J108_zflip_141-isolde_real_space_refined_145_real_space_refined_154.pdb"
    5391 
    5392 Chain information for
    5393 AF3_J108_zflip_141-isolde_real_space_refined_145_real_space_refined_154.pdb #2 
    5394 --- 
    5395 Chain | Description 
    5396 A | No description available 
    5397 B | No description available 
    5398 C | No description available 
    5399 D | No description available 
    5400 E | No description available 
    5401  
    5402 
    5403 > style stick
    5404 
    5405 Changed 12454 atom styles 
    5406 
    5407 > show cartoons
    5408 
    5409 > color bychain
    5410 
    5411 > color byhetero
    5412 
    5413 > hide H
    5414 
    5415 > volume #1 level 0.00703
    5416 
    5417 > open "/Users/zhouling95/Documents/Academic/McLellan
    5418 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_153/AF3_J108_zflip_145-coot-2_real_space_refined_153.pdb"
    5419 
    5420 Chain information for AF3_J108_zflip_145-coot-2_real_space_refined_153.pdb #3 
    5421 --- 
    5422 Chain | Description 
    5423 A | No description available 
    5424 B | No description available 
    5425 C | No description available 
    5426 D | No description available 
    5427 E | No description available 
    5428  
    5429 
    5430 > style stick
    5431 
    5432 Changed 18777 atom styles 
    5433 
    5434 > hide #2 models
    5435 
    5436 > color #3 byhetero
    5437 
    5438 > show #2 models
    5439 
    5440 > open "/Users/zhouling95/Documents/Academic/McLellan
    5441 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_155/AF3_J108_zflip_153-coot-0-isolde_real_space_refined_155.pdb"
    5442 
    5443 Chain information for
    5444 AF3_J108_zflip_153-coot-0-isolde_real_space_refined_155.pdb #4 
    5445 --- 
    5446 Chain | Description 
    5447 A | No description available 
    5448 B | No description available 
    5449 C | No description available 
    5450 D | No description available 
    5451 E | No description available 
    5452  
    5453 
    5454 > style stick
    5455 
    5456 Changed 31231 atom styles 
    5457 
    5458 > color byhetero
    5459 
    5460 > hide H
    5461 
    5462 > hide #4 models
    5463 
    5464 > show #4 models
    5465 
    5466 > hide #4 models
    5467 
    5468 > hide #2 models
    5469 
    5470 > select add #2
    5471 
    5472 12454 atoms, 12616 bonds, 796 residues, 1 model selected 
    5473 
    5474 > show #4 models
    5475 
    5476 > hide #4 models
    5477 
    5478 > volume #1 color #b2b2b270
    5479 
    5480 > show #3 cartoons
    5481 
    5482 > show #4 models
    5483 
    5484 > show #3-4 cartoons
    5485 
    5486 > color #4 #6b73eeff
    5487 
    5488 > color #3-4 byhetero
    5489 
    5490 > open "/Users/zhouling95/Documents/Academic/McLellan
    5491 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_156/AF3_J108_zflip_153-coot-0-isolde_real_space_refined_156.pdb"
    5492 
    5493 Chain information for
    5494 AF3_J108_zflip_153-coot-0-isolde_real_space_refined_156.pdb #5 
    5495 --- 
    5496 Chain | Description 
    5497 A | No description available 
    5498 B | No description available 
    5499 C | No description available 
    5500 D | No description available 
    5501 E | No description available 
    5502  
    5503 
    5504 > style #3-5 stick
    5505 
    5506 Changed 31231 atom styles 
    5507 
    5508 > show #3-5 cartoons
    5509 
    5510 > color #5 #eeea42ff
    5511 
    5512 > color #3-5 byhetero
    5513 
    5514 > hide H
    5515 
    5516 > hide #4 models
    5517 
    5518 > hide #!1 models
    5519 
    5520 > show #!1 models
    5521 
    5522 > select subtract #2
    5523 
    5524 Nothing selected 
    5525 
    5526 > hide #5 models
    5527 
    5528 > open "/Users/zhouling95/Documents/Academic/McLellan
    5529 > Lab/MPXV/OPG153/AF3_J108_zflip_153-coot-0-isolde.pdb"
    5530 
    5531 Chain information for AF3_J108_zflip_153-coot-0-isolde.pdb #6 
    5532 --- 
    5533 Chain | Description 
    5534 A | No description available 
    5535 B | No description available 
    5536 C | No description available 
    5537 D | No description available 
    5538 E | No description available 
    5539  
    5540 
    5541 > close #6
    5542 
    5543 > open "/Users/zhouling95/Documents/Academic/McLellan
    5544 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_145/AF3_J108_zflip_141-isolde_real_space_refined_145.pdb"
    5545 
    5546 Chain information for AF3_J108_zflip_141-isolde_real_space_refined_145.pdb #6 
    5547 --- 
    5548 Chain | Description 
    5549 A | No description available 
    5550 B | No description available 
    5551 C | No description available 
    5552 D | No description available 
    5553 E | No description available 
    5554  
    5555 
    5556 > style #3,6 stick
    5557 
    5558 Changed 18777 atom styles 
    5559 
    5560 > show #3,6 cartoons
    5561 
    5562 > color #6 #4f6aeeff
    5563 
    5564 > color #6 #49d3eeff
    5565 
    5566 > color #3,6 byhetero
    5567 
    5568 > hide H
    5569 
    5570 > hide #6 models
    5571 
    5572 > select #3/B:31
    5573 
    5574 8 atoms, 7 bonds, 1 residue, 1 model selected 
    5575 
    5576 > volume #1 level 0.01978
    5577 
    5578 > volume #1 level 0.003842
    5579 
    5580 > select #3/D:64
    5581 
    5582 9 atoms, 8 bonds, 1 residue, 1 model selected 
    5583 
    5584 > select #3/64
    5585 
    5586 Nothing selected 
    5587 
    5588 > select #3:64
    5589 
    5590 33 atoms, 29 bonds, 5 residues, 1 model selected 
    5591 
    5592 > volume #1 level 0.01659
    5593 
    5594 > volume #1 level 0.01022
    5595 
    5596 > volume #1 level 0.003842
    5597 
    5598 > volume #1 level 0.01341
    5599 
    5600 > select #3/B:31
    5601 
    5602 8 atoms, 7 bonds, 1 residue, 1 model selected 
    5603 
    5604 > view #3/B:31
    5605 
    5606 > volume #1 level 0.01978
    5607 
    5608 > open "/Users/zhouling95/Documents/Academic/McLellan
    5609 > Lab/MPXV/OPG153/AF3_J108_zflip_153-coot-1.pdb"
    5610 
    5611 Chain information for AF3_J108_zflip_153-coot-1.pdb #7 
    5612 --- 
    5613 Chain | Description 
    5614 A | No description available 
    5615 B | No description available 
    5616 C | No description available 
    5617 D | No description available 
    5618 E | No description available 
    5619  
    5620 
    5621 > style sel stick
    5622 
    5623 Changed 8 atom styles 
    5624 
    5625 > show sel cartoons
    5626 
    5627 > select add #7
    5628 
    5629 6331 atoms, 6492 bonds, 797 residues, 2 models selected 
    5630 
    5631 > style sel stick
    5632 
    5633 Changed 6331 atom styles 
    5634 
    5635 > show sel cartoons
    5636 
    5637 > color sel byhetero
    5638 
    5639 > select subtract #7
    5640 
    5641 8 atoms, 7 bonds, 1 residue, 1 model selected 
    5642 
    5643 > volume #1 level 0.003842
    5644 
    5645 > volume #1 level 0.01022
    5646 
    5647 > ui tool show "Show Sequence Viewer"
    5648 
    5649 > sequence chain #7/A
    5650 
    5651 Alignment identifier is 7/A 
    5652 
    5653 > select #3/A:asn
    5654 
    5655 232 atoms, 204 bonds, 29 residues, 1 model selected 
    5656 
    5657 > select #7/A:asn
    5658 
    5659 232 atoms, 204 bonds, 29 residues, 1 model selected 
    5660 
    5661 > select #7/A:194,320,351
    5662 
    5663 24 atoms, 21 bonds, 3 residues, 1 model selected 
    5664 
    5665 > close #2-7
    5666 
    5667 > open "/Users/zhouling95/Documents/Academic/McLellan
    5668 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_158/AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb"
    5669 
    5670 Chain information for AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb #2 
    5671 --- 
    5672 Chain | Description 
    5673 A | No description available 
    5674 B | No description available 
    5675 C | No description available 
    5676 D | No description available 
    5677 E | No description available 
    5678  
    5679 
    5680 > isolde start
    5681 
    5682 > set selectionWidth 4
    5683 
    5684 Done loading forcefield 
    5685 
    5686 > isolde set simFidelityMode Medium/Medium
    5687 
    5688 ISOLDE: setting sim fidelity mode to Medium/Medium 
    5689 nonbonded_cutoff_distance = 0.900000 
    5690 use_gbsa = True 
    5691 gbsa_cutoff = 1.100000 
    5692 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5693 chains... 
    5694 ISOLDE: Corrected atom nomenclature of 41 residues in model #2 to IUPAC-IUB
    5695 standards. 
    5696 Chain information for AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb 
    5697 --- 
    5698 Chain | Description 
    5699 2.2/A | No description available 
    5700 2.2/B | No description available 
    5701 2.2/C | No description available 
    5702 2.2/D | No description available 
    5703 2.2/E | No description available 
    5704  
    5705 
    5706 > clipper associate #1 toModel #2
    5707 
    5708 Opened P913_J108_DeepEMhancer_zflipped.mrc as #2.1.1.1, grid size 384,384,384,
    5709 pixel 0.933, shown at step 1, values float32 
    5710 
    5711 > addh
    5712 
    5713 Summary of feedback from adding hydrogens to
    5714 AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb #2.2 
    5715 --- 
    5716 notes | No usable SEQRES records for AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb (#2.2) chain A; guessing termini instead 
    5717 No usable SEQRES records for
    5718 AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb (#2.2) chain B; guessing
    5719 termini instead 
    5720 No usable SEQRES records for
    5721 AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb (#2.2) chain C; guessing
    5722 termini instead 
    5723 No usable SEQRES records for
    5724 AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb (#2.2) chain D; guessing
    5725 termini instead 
    5726 No usable SEQRES records for
    5727 AF3_J108_zflip_153-coot-1_real_space_refined_158.pdb (#2.2) chain E; guessing
    5728 termini instead 
    5729 Chain-initial residues that are actual N termini: /A ASN 19, /B VAL 2, /C ILE
    5730 2, /D VAL 2, /E ALA 1 
    5731 Chain-initial residues that are not actual N termini: 
    5732 Chain-final residues that are actual C termini: /B VAL 111, /C LYS 107, /D SER
    5733 113, /E LYS 107 
    5734 Chain-final residues that are not actual C termini: /A ASN 364 
    5735 656 hydrogen bonds 
    5736 /A ASN 364 is not terminus, removing H atom from 'C' 
    5737 6131 hydrogens added 
    5738  
    5739 
    5740 > volume #2.1.1.1 level 0.02859
    5741 
    5742 Computing secondary structure 
    5743 s1:
    5744 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5745 s2:
    5746 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5747 s1:
    5748 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIIS..GKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALR........IRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5749 s2:
    5750 ...........................................................................VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSL.KSRVTISVD.TSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.................................................................................................................................................................. 
    5751 s1:
    5752 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5753 s2:
    5754 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    5755 s1:
    5756 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5757 s2:
    5758 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    5759 s1:
    5760 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5761 s2:
    5762 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    5763 s1:
    5764 ...........................................................................VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSL.KSRVTISVD.TSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.................................................................................................................................................................. 
    5765 s2:
    5766 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIIS..GKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALR........IRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5767 s1:
    5768 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    5769 s2:
    5770 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    5771 s1:
    5772 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    5773 s2:
    5774 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    5775 s1:
    5776 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    5777 s2:
    5778 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5779 s1:
    5780 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    5781 s2:
    5782 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    5783 s1:
    5784 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    5785 s2:
    5786 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5787 s1:
    5788 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    5789 s2:
    5790 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    5791 s1:
    5792 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    5793 s2:
    5794 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    5795 s1:
    5796 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    5797 s2:
    5798 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5799 s1:
    5800 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    5801 s2:
    5802 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    5803 s1:
    5804 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    5805 s2:
    5806 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5807 s1:
    5808 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5809 s2:
    5810 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    5811 s1:
    5812 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5813 s2:
    5814 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    5815 s1:
    5816 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5817 s2:
    5818 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5819 s1:
    5820 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5821 s2:
    5822 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    5823 s1:
    5824 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    5825 s2:
    5826 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    5827 s1:
    5828 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    5829 s2:
    5830 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    5831 s1:
    5832 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    5833 s2:
    5834 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    5835 s1:
    5836 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    5837 s2:
    5838 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    5839 s1:
    5840 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    5841 s2:
    5842 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    5843 
    5844 "Adjust for PAE" is checked in the distance restraint options, but the
    5845 reference model has no PAE matrix assigned. This option has been ignored. 
    5846 
    5847 > isolde restrain distances "#2.2/A","#2.2/B","#2.2/C","#2.2/D","#2.2/E"
    5848 > templateAtoms "#2.2/A","#2.2/B","#2.2/C","#2.2/D","#2.2/E" perChain false
    5849 > adjustForConfidence false useCoordinateAlignment false kappa 3.30 fallOff
    5850 > 2.90 groupName "Reference Distance Restraints"
    5851 
    5852 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5853 chains... 
    5854 
    5855 > isolde restrain torsions #2.2/A templateResidues #2.2/A adjustForConfidence
    5856 > false sidechains true springConstant 145.00 alpha 0.20
    5857 
    5858 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5859 chains... 
    5860 
    5861 > isolde restrain torsions #2.2/B templateResidues #2.2/B adjustForConfidence
    5862 > false sidechains true springConstant 145.00 alpha 0.20
    5863 
    5864 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5865 chains... 
    5866 
    5867 > isolde restrain torsions #2.2/C templateResidues #2.2/C adjustForConfidence
    5868 > false sidechains true springConstant 145.00 alpha 0.20
    5869 
    5870 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5871 chains... 
    5872 
    5873 > isolde restrain torsions #2.2/D templateResidues #2.2/D adjustForConfidence
    5874 > false sidechains true springConstant 145.00 alpha 0.20
    5875 
    5876 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5877 chains... 
    5878 
    5879 > isolde restrain torsions #2.2/E templateResidues #2.2/E adjustForConfidence
    5880 > false sidechains true springConstant 145.00 alpha 0.20
    5881 
    5882 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5883 chains... 
    5884 
    5885 > ui tool show "Ramachandran Plot"
    5886 
    5887 > select #1
    5888 
    5889 Nothing selected 
    5890 
    5891 > select #2
    5892 
    5893 12454 atoms, 12616 bonds, 796 residues, 17 models selected 
    5894 
    5895 > isolde sim start /A-E
    5896 
    5897 ISOLDE: started sim 
    5898 
    5899 > isolde pepflip /B:32
    5900 
    5901 > isolde pepflip /B:41
    5902 
    5903 Unable to flip peptide bond after 50 rounds. Giving up. 
    5904 
    5905 > isolde sim stop
    5906 
    5907 Sim termination reason: None 
    5908 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    5909 chains... 
    5910 ISOLDE: Corrected atom nomenclature of 5 residues in model #2.2 to IUPAC-IUB
    5911 standards. 
    5912 ISOLDE: stopped sim 
    5913 
    5914 > save "/Users/zhouling95/Documents/Academic/McLellan
    5915 > Lab/MPXV/OPG153/AF3_J108_zflip_158-isolde.pdb"
    5916 
    5917 > close #2
    5918 
    5919 > open "/Users/zhouling95/Documents/Academic/McLellan
    5920 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_164/AF3_J108_zflip_141-isolde_real_space_refined_145_real_space_refined_164.pdb"
    5921 
    5922 Chain information for
    5923 AF3_J108_zflip_141-isolde_real_space_refined_145_real_space_refined_164.pdb #1 
    5924 --- 
    5925 Chain | Description 
    5926 A | No description available 
    5927 B | No description available 
    5928 C | No description available 
    5929 D | No description available 
    5930 E | No description available 
    5931  
    5932 
    5933 > open "/Users/zhouling95/Documents/Academic/McLellan
    5934 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    5935 
    5936 Opened P913_J108_DeepEMhancer_zflipped.mrc as #2, grid size 384,384,384, pixel
    5937 0.933, shown at level 0.000654, step 2, values float32 
    5938 
    5939 > style stick
    5940 
    5941 Changed 12454 atom styles 
    5942 
    5943 > show cartoons
    5944 
    5945 > volume #2 step 1
    5946 
    5947 > surface dust #2 size 9.33
    5948 
    5949 > volume #2 level 0.01022
    5950 
    5951 > color byhetero
    5952 
    5953 > hide H
    5954 
    5955 > volume #2 color #b2b2b27c
    5956 
    5957 > volume #2 color #b2b2b27d
    5958 
    5959 > volume #2 level 0.00703
    5960 
    5961 > volume #2 level 0.003842
    5962 
    5963 > open "/Users/zhouling95/Documents/Academic/McLellan
    5964 > Lab/MPXV/OPG153/AF3_J108_zflip_158-isolde.pdb"
    5965 
    5966 Chain information for AF3_J108_zflip_158-isolde.pdb #3 
    5967 --- 
    5968 Chain | Description 
    5969 A | No description available 
    5970 B | No description available 
    5971 C | No description available 
    5972 D | No description available 
    5973 E | No description available 
    5974  
    5975 
    5976 > style stick
    5977 
    5978 Changed 24908 atom styles 
    5979 
    5980 > color byhetero
    5981 
    5982 > show cartoons
    5983 
    5984 > color #3 #6a75ffff
    5985 
    5986 > color byhetero
    5987 
    5988 > hide H
    5989 
    5990 > volume #2 level 0.0006542
    5991 
    5992 > volume #2 level -0.005722
    5993 
    5994 > volume #2 level 0.00703
    5995 
    5996 > volume #2 level 0.01659
    5997 
    5998 > volume #2 level 0.003842
    5999 
    6000 > volume #2 level 0.0006542
    6001 
    6002 > volume #2 level 0.00703
    6003 
    6004 > lighting simple
    6005 
    6006 > close #3
    6007 
    6008 > close #1
    6009 
    6010 > open "/Users/zhouling95/Documents/Academic/McLellan
    6011 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_170/AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb"
    6012 
    6013 Chain information for AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb #1 
    6014 --- 
    6015 Chain | Description 
    6016 A | No description available 
    6017 B | No description available 
    6018 C | No description available 
    6019 D | No description available 
    6020 E | No description available 
    6021  
    6022 
    6023 > isolde start
    6024 
    6025 > set selectionWidth 4
    6026 
    6027 Done loading forcefield 
    6028 
    6029 > isolde set simFidelityMode Medium/Medium
    6030 
    6031 ISOLDE: setting sim fidelity mode to Medium/Medium 
    6032 nonbonded_cutoff_distance = 0.900000 
    6033 use_gbsa = True 
    6034 gbsa_cutoff = 1.100000 
    6035 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6036 chains... 
    6037 ISOLDE: Corrected atom nomenclature of 38 residues in model #1 to IUPAC-IUB
    6038 standards. 
    6039 Chain information for AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb 
    6040 --- 
    6041 Chain | Description 
    6042 1.2/A | No description available 
    6043 1.2/B | No description available 
    6044 1.2/C | No description available 
    6045 1.2/D | No description available 
    6046 1.2/E | No description available 
    6047  
    6048 
    6049 > clipper associate #2 toModel #1
    6050 
    6051 Opened P913_J108_DeepEMhancer_zflipped.mrc as #1.1.1.1, grid size 384,384,384,
    6052 pixel 0.933, shown at step 1, values float32 
    6053 
    6054 > addh
    6055 
    6056 Summary of feedback from adding hydrogens to
    6057 AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb #1.2 
    6058 --- 
    6059 notes | No usable SEQRES records for AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb (#1.2) chain A; guessing termini instead 
    6060 No usable SEQRES records for
    6061 AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb (#1.2) chain B; guessing
    6062 termini instead 
    6063 No usable SEQRES records for
    6064 AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb (#1.2) chain C; guessing
    6065 termini instead 
    6066 No usable SEQRES records for
    6067 AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb (#1.2) chain D; guessing
    6068 termini instead 
    6069 No usable SEQRES records for
    6070 AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb (#1.2) chain E; guessing
    6071 termini instead 
    6072 Chain-initial residues that are actual N termini: /A ASN 19, /B VAL 2, /C ILE
    6073 2, /D VAL 2, /E ALA 1 
    6074 Chain-initial residues that are not actual N termini: 
    6075 Chain-final residues that are actual C termini: /B VAL 111, /C LYS 107, /D SER
    6076 113, /E LYS 107 
    6077 Chain-final residues that are not actual C termini: /A ASN 364 
    6078 640 hydrogen bonds 
    6079 /A ASN 364 is not terminus, removing H atom from 'C' 
    6080 6131 hydrogens added 
    6081  
    6082 Computing secondary structure 
    6083 s1:
    6084 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6085 s2:
    6086 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6087 s1:
    6088 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIIS..GKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALR........IRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6089 s2:
    6090 ...........................................................................VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSL.KSRVTISVD.TSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.................................................................................................................................................................. 
    6091 s1:
    6092 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6093 s2:
    6094 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    6095 s1:
    6096 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6097 s2:
    6098 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    6099 s1:
    6100 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6101 s2:
    6102 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    6103 s1:
    6104 ...........................................................................VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSL.KSRVTISVD.TSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.................................................................................................................................................................. 
    6105 s2:
    6106 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIIS..GKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALR........IRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6107 s1:
    6108 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    6109 s2:
    6110 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    6111 s1:
    6112 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    6113 s2:
    6114 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    6115 s1:
    6116 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    6117 s2:
    6118 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6119 s1:
    6120 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    6121 s2:
    6122 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    6123 s1:
    6124 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    6125 s2:
    6126 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6127 s1:
    6128 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    6129 s2:
    6130 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    6131 s1:
    6132 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    6133 s2:
    6134 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    6135 s1:
    6136 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    6137 s2:
    6138 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6139 s1:
    6140 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    6141 s2:
    6142 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    6143 s1:
    6144 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    6145 s2:
    6146 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6147 s1:
    6148 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6149 s2:
    6150 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    6151 s1:
    6152 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6153 s2:
    6154 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    6155 s1:
    6156 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6157 s2:
    6158 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6159 s1:
    6160 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6161 s2:
    6162 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    6163 s1:
    6164 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    6165 s2:
    6166 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6167 s1:
    6168 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    6169 s2:
    6170 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    6171 s1:
    6172 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    6173 s2:
    6174 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    6175 s1:
    6176 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    6177 s2:
    6178 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6179 s1:
    6180 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    6181 s2:
    6182 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    6183 
    6184 "Adjust for PAE" is checked in the distance restraint options, but the
    6185 reference model has no PAE matrix assigned. This option has been ignored. 
    6186 
    6187 > isolde restrain distances "#1.2/A","#1.2/B","#1.2/C","#1.2/D","#1.2/E"
    6188 > templateAtoms "#1.2/A","#1.2/B","#1.2/C","#1.2/D","#1.2/E" perChain false
    6189 > adjustForConfidence false useCoordinateAlignment false kappa 4.40 fallOff
    6190 > 2.50 groupName "Reference Distance Restraints"
    6191 
    6192 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6193 chains... 
    6194 
    6195 > isolde restrain torsions #1.2/A templateResidues #1.2/A adjustForConfidence
    6196 > false sidechains true springConstant 250.00 alpha 0.20
    6197 
    6198 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6199 chains... 
    6200 
    6201 > isolde restrain torsions #1.2/B templateResidues #1.2/B adjustForConfidence
    6202 > false sidechains true springConstant 250.00 alpha 0.20
    6203 
    6204 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6205 chains... 
    6206 
    6207 > isolde restrain torsions #1.2/C templateResidues #1.2/C adjustForConfidence
    6208 > false sidechains true springConstant 250.00 alpha 0.20
    6209 
    6210 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6211 chains... 
    6212 
    6213 > isolde restrain torsions #1.2/D templateResidues #1.2/D adjustForConfidence
    6214 > false sidechains true springConstant 250.00 alpha 0.20
    6215 
    6216 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6217 chains... 
    6218 
    6219 > isolde restrain torsions #1.2/E templateResidues #1.2/E adjustForConfidence
    6220 > false sidechains true springConstant 250.00 alpha 0.20
    6221 
    6222 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6223 chains... 
    6224 
    6225 > ui tool show "Ramachandran Plot"
    6226 
    6227 > isolde sim start /A-E
    6228 
    6229 ISOLDE: started sim 
    6230 
    6231 > volume #1.1.1.1 level 0.03426
    6232 
    6233 > isolde pepflip /B:32
    6234 
    6235 > isolde pepflip /B:31
    6236 
    6237 > isolde sim stop discardTo start
    6238 
    6239 Sim termination reason: None 
    6240 reverting to start 
    6241 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6242 chains... 
    6243 ISOLDE: stopped sim 
    6244 
    6245 > isolde sim start /B:32
    6246 
    6247 ISOLDE: started sim 
    6248 
    6249 > isolde pepflip /B:32
    6250 
    6251 > isolde sim stop discardTo start
    6252 
    6253 Sim termination reason: None 
    6254 reverting to start 
    6255 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6256 chains... 
    6257 ISOLDE: stopped sim 
    6258 
    6259 > select #1
    6260 
    6261 12454 atoms, 12616 bonds, 796 residues, 21 models selected 
    6262 
    6263 > isolde sim start /A-E
    6264 
    6265 ISOLDE: started sim 
    6266 
    6267 > isolde sim stop
    6268 
    6269 Sim termination reason: None 
    6270 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6271 chains... 
    6272 ISOLDE: Corrected atom nomenclature of 3 residues in model #1.2 to IUPAC-IUB
    6273 standards. 
    6274 ISOLDE: stopped sim 
    6275 
    6276 "Adjust for PAE" is checked in the distance restraint options, but the
    6277 reference model has no PAE matrix assigned. This option has been ignored. 
    6278 
    6279 > isolde restrain distances "#1.2/A","#1.2/B","#1.2/C","#1.2/D","#1.2/E"
    6280 > templateAtoms "#1.2/A","#1.2/B","#1.2/C","#1.2/D","#1.2/E" perChain false
    6281 > adjustForConfidence false useCoordinateAlignment false kappa 2.40 fallOff
    6282 > 2.50 groupName "Reference Distance Restraints"
    6283 
    6284 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6285 chains... 
    6286 
    6287 > isolde restrain torsions #1.2/A templateResidues #1.2/A adjustForConfidence
    6288 > false sidechains true springConstant 130.00 alpha 0.20
    6289 
    6290 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6291 chains... 
    6292 
    6293 > isolde restrain torsions #1.2/B templateResidues #1.2/B adjustForConfidence
    6294 > false sidechains true springConstant 130.00 alpha 0.20
    6295 
    6296 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6297 chains... 
    6298 
    6299 > isolde restrain torsions #1.2/C templateResidues #1.2/C adjustForConfidence
    6300 > false sidechains true springConstant 130.00 alpha 0.20
    6301 
    6302 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6303 chains... 
    6304 
    6305 > isolde restrain torsions #1.2/D templateResidues #1.2/D adjustForConfidence
    6306 > false sidechains true springConstant 130.00 alpha 0.20
    6307 
    6308 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6309 chains... 
    6310 
    6311 > isolde restrain torsions #1.2/E templateResidues #1.2/E adjustForConfidence
    6312 > false sidechains true springConstant 130.00 alpha 0.20
    6313 
    6314 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6315 chains... 
    6316 
    6317 > isolde sim start /A-E
    6318 
    6319 ISOLDE: started sim 
    6320 
    6321 > isolde pepflip /B:32
    6322 
    6323 > isolde pepflip /B:31
    6324 
    6325 > isolde sim stop discardTo start
    6326 
    6327 Sim termination reason: None 
    6328 reverting to start 
    6329 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6330 chains... 
    6331 ISOLDE: stopped sim 
    6332 
    6333 > save "/Users/zhouling95/Documents/Academic/McLellan
    6334 > Lab/MPXV/OPG153/AF3_J108_zflip_168-coot-0_170-isolde.pdb"
    6335 
    6336 > close #1.2.5
    6337 
    6338 > isolde sim start /B:32
    6339 
    6340 ISOLDE: started sim 
    6341 
    6342 > isolde pepflip /B:32
    6343 
    6344 > isolde sim stop
    6345 
    6346 Sim termination reason: None 
    6347 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6348 chains... 
    6349 ISOLDE: stopped sim 
    6350 
    6351 > save "/Users/zhouling95/Documents/Academic/McLellan
    6352 > Lab/MPXV/OPG153/AF3_J108_zflip_168-coot-0_170-isolde-1.pdb"
    6353 
    6354 > open "/Users/zhouling95/Documents/Academic/McLellan
    6355 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_174/AF3_J108_zflip_168-coot-0_170-isolde-1_real_space_refined_174.pdb"
    6356 
    6357 Chain information for
    6358 AF3_J108_zflip_168-coot-0_170-isolde-1_real_space_refined_174.pdb #2 
    6359 --- 
    6360 Chain | Description 
    6361 A | No description available 
    6362 B | No description available 
    6363 C | No description available 
    6364 D | No description available 
    6365 E | No description available 
    6366  
    6367 
    6368 > close #1
    6369 
    6370 > open "/Users/zhouling95/Documents/Academic/McLellan
    6371 > Lab/MPXV/P913_J108_DeepEMhancer_zflipped.mrc"
    6372 
    6373 Opened P913_J108_DeepEMhancer_zflipped.mrc as #1, grid size 384,384,384, pixel
    6374 0.933, shown at level 0.000654, step 2, values float32 
    6375 
    6376 > style stick
    6377 
    6378 Changed 12454 atom styles 
    6379 
    6380 > volume #1 step 1
    6381 
    6382 > volume #1 level 0.01022
    6383 
    6384 > surface dust #1 size 9.33
    6385 
    6386 > color byhetero
    6387 
    6388 > hide H
    6389 
    6390 > volume #1 color #b2b2b273
    6391 
    6392 > show cartoons
    6393 
    6394 > volume #1 level 0.003842
    6395 
    6396 > open "/Users/zhouling95/Documents/Academic/McLellan
    6397 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_170/AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb"
    6398 
    6399 Chain information for AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb #3 
    6400 --- 
    6401 Chain | Description 
    6402 A | No description available 
    6403 B | No description available 
    6404 C | No description available 
    6405 D | No description available 
    6406 E | No description available 
    6407  
    6408 
    6409 > show atoms
    6410 
    6411 > style stick
    6412 
    6413 Changed 18777 atom styles 
    6414 
    6415 > show cartoons
    6416 
    6417 > color #3 #556deeff
    6418 
    6419 > color byhetero
    6420 
    6421 > hide H
    6422 
    6423 > volume #1 level 0.01022
    6424 
    6425 > volume #1 level 0.00703
    6426 
    6427 > open
    6428 > /Users/zhouling95/Library/Containers/net.whatsapp.WhatsApp/Data/tmp/documents/394357D8-FE34-479D-853C-C1932E3CC4B7/153G-02M12-Kabat_fit-
    6429 > coot-20.pdb
    6430 
    6431 Summary of feedback from opening
    6432 /Users/zhouling95/Library/Containers/net.whatsapp.WhatsApp/Data/tmp/documents/394357D8-FE34-479D-853C-C1932E3CC4B7/153G-02M12-Kabat_fit-
    6433 coot-20.pdb 
    6434 --- 
    6435 warning | Cannot find LINK/SSBOND residue CYS (25 ) 
    6436  
    6437 Chain information for 153G-02M12-Kabat_fit-coot-20.pdb #4 
    6438 --- 
    6439 Chain | Description 
    6440 A | No description available 
    6441 B | No description available 
    6442 C | No description available 
    6443  
    6444 
    6445 > mmaker #4 to #3
    6446 
    6447 Computing secondary structure 
    6448 Parameters 
    6449 --- 
    6450 Chain pairing | bb 
    6451 Alignment algorithm | Needleman-Wunsch 
    6452 Similarity matrix | BLOSUM-62 
    6453 SS fraction | 0.3 
    6454 Gap open (HH/SS/other) | 18/18/6 
    6455 Gap extend | 1 
    6456 SS matrix |  |  | H | S | O 
    6457 ---|---|---|--- 
    6458 H | 6 | -9 | -6 
    6459 S |  | 6 | -6 
    6460 O |  |  | 4 
    6461 Iteration cutoff | 2 
    6462  
    6463 Matchmaker AF3_J108_zflip_168-coot-0_real_space_refined_170.pdb, chain A (#3)
    6464 with 153G-02M12-Kabat_fit-coot-20.pdb, chain A (#4), sequence alignment score
    6465 = 1751.1 
    6466 RMSD between 343 pruned atom pairs is 0.537 angstroms; (across all 345 pairs:
    6467 0.567) 
    6468  
    6469 
    6470 > show atoms
    6471 
    6472 > hide H
    6473 
    6474 > hide #2 models
    6475 
    6476 > hide #4 models
    6477 
    6478 > open "/Users/zhouling95/Documents/Academic/McLellan
    6479 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_176/AF3_J108_zflip_170-coot-0_real_space_refined_176.pdb"
    6480 
    6481 Chain information for AF3_J108_zflip_170-coot-0_real_space_refined_176.pdb #5 
    6482 --- 
    6483 Chain | Description 
    6484 A | No description available 
    6485 B | No description available 
    6486 C | No description available 
    6487 D | No description available 
    6488 E | No description available 
    6489  
    6490 
    6491 > color #5 #d2ee5eff
    6492 
    6493 > style #3,5 stick
    6494 
    6495 Changed 12646 atom styles 
    6496 
    6497 > show #3,5 cartoons
    6498 
    6499 > color #3,5 byhetero
    6500 
    6501 > select #3/B:27
    6502 
    6503 4 atoms, 3 bonds, 1 residue, 1 model selected 
    6504 
    6505 > open "/Users/zhouling95/Documents/Academic/McLellan
    6506 > Lab/MPXV/OPG153/AF3_J108_zflip_170-coot-0.pdb"
    6507 
    6508 Chain information for AF3_J108_zflip_170-coot-0.pdb #6 
    6509 --- 
    6510 Chain | Description 
    6511 A | No description available 
    6512 B | No description available 
    6513 C | No description available 
    6514 D | No description available 
    6515 E | No description available 
    6516  
    6517 
    6518 > style sel stick
    6519 
    6520 Changed 4 atom styles 
    6521 
    6522 > show sel cartoons
    6523 
    6524 > select add #6
    6525 
    6526 6327 atoms, 6488 bonds, 797 residues, 2 models selected 
    6527 
    6528 > select add #3
    6529 
    6530 12646 atoms, 12970 bonds, 1592 residues, 2 models selected 
    6531 
    6532 > select subtract #3
    6533 
    6534 6323 atoms, 6485 bonds, 796 residues, 1 model selected 
    6535 
    6536 > style sel stick
    6537 
    6538 Changed 6323 atom styles 
    6539 
    6540 > show sel cartoons
    6541 
    6542 > color sel byhetero
    6543 
    6544 > select subtract #6
    6545 
    6546 Nothing selected 
    6547 
    6548 > hide #6 models
    6549 
    6550 > open "/Users/zhouling95/Documents/Academic/McLellan
    6551 > Lab/MPXV/OPG153/AF3_J108_zflip_170-coot-1.pdb"
    6552 
    6553 Chain information for AF3_J108_zflip_170-coot-1.pdb #7 
    6554 --- 
    6555 Chain | Description 
    6556 A | No description available 
    6557 B | No description available 
    6558 C | No description available 
    6559 D | No description available 
    6560 E | No description available 
    6561  
    6562 
    6563 > style #3,5,7 stick
    6564 
    6565 Changed 18969 atom styles 
    6566 
    6567 > show #3,5,7 cartoons
    6568 
    6569 > color #3,5,7 byhetero
    6570 
    6571 > open "/Users/zhouling95/Documents/Academic/McLellan
    6572 > Lab/MPXV/OPG153/AF3_J108_zflip_170-coot-2.pdb"
    6573 
    6574 Chain information for AF3_J108_zflip_170-coot-2.pdb #8 
    6575 --- 
    6576 Chain | Description 
    6577 A | No description available 
    6578 B | No description available 
    6579 C | No description available 
    6580 D | No description available 
    6581 E | No description available 
    6582  
    6583 
    6584 > style #3,5,7-8 stick
    6585 
    6586 Changed 25292 atom styles 
    6587 
    6588 > show #3,5,7-8 cartoons
    6589 
    6590 > hide #7 models
    6591 
    6592 > color #3,5,8 byhetero
    6593 
    6594 > color #8 #4eee38ff
    6595 
    6596 > color #3,5,8 byhetero
    6597 
    6598 > volume #1 level 0.003842
    6599 
    6600 > close #2-7
    6601 
    6602 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6603 chains... 
    6604 ISOLDE: Corrected atom nomenclature of 33 residues in model #8 to IUPAC-IUB
    6605 standards. 
    6606 Chain information for AF3_J108_zflip_170-coot-2.pdb 
    6607 --- 
    6608 Chain | Description 
    6609 2.2/A | No description available 
    6610 2.2/B | No description available 
    6611 2.2/C | No description available 
    6612 2.2/D | No description available 
    6613 2.2/E | No description available 
    6614  
    6615 
    6616 > clipper associate #1 toModel #2
    6617 
    6618 Opened P913_J108_DeepEMhancer_zflipped.mrc as #2.1.1.1, grid size 384,384,384,
    6619 pixel 0.933, shown at step 1, values float32 
    6620 
    6621 > volume #2.1.1.1 level 0.03537
    6622 
    6623 Computing secondary structure 
    6624 s1:
    6625 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6626 s2:
    6627 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6628 s1:
    6629 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLT.QYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6630 s2:
    6631 .........VQLQESGPGLVKPSETLSLTCTVS.GGSISNYYWSWIRQ......PPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKL.SSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV..................................................................................................................................................................................................................... 
    6632 s1:
    6633 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6634 s2:
    6635 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    6636 s1:
    6637 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6638 s2:
    6639 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    6640 s1:
    6641 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6642 s2:
    6643 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    6644 s1:
    6645 .........VQLQESGPGLVKPSETLSLTCTVS.GGSISNYYWSWIRQ......PPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKL.SSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV..................................................................................................................................................................................................................... 
    6646 s2:
    6647 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLT.QYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6648 s1:
    6649 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    6650 s2:
    6651 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV 
    6652 s1:
    6653 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    6654 s2:
    6655 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    6656 s1:
    6657 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    6658 s2:
    6659 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6660 s1:
    6661 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    6662 s2:
    6663 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    6664 s1:
    6665 ..........................................................................................................................IQMTQSPSSVSASVGDRVTITCRA.SQGISSWLAWYQQK...PGKAPKLLMY..DASDLQSGVPSR...FSGSGSGT.....DFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK.......................................................................................................... 
    6666 s2:
    6667 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIG.SPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLG.ESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6668 s1:
    6669 IQMTQS.PSSVSASVGDRVTITCRASQG.ISS.WLAWYQQKPGKAPKLLMY....DASDLQSGVPSR..FSGSGSGTDFTLTISSLQPEDFATYYCQQ.ANSFPWTF....GQGTKVEIK 
    6670 s2:
    6671 VQLQESGPGLVKPS..ETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    6672 s1:
    6673 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    6674 s2:
    6675 IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    6676 s1:
    6677 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    6678 s2:
    6679 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6680 s1:
    6681 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    6682 s2:
    6683 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    6684 s1:
    6685 ...........................................................................................................................................................................................................VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKG.LEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS........................ 
    6686 s2:
    6687 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVNGSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSISGRFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTED..KPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6688 s1:
    6689 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6690 s2:
    6691 VQLQESGPGLVKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGT.TNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV.. 
    6692 s1:
    6693 VQLVQSGGGVV.QPGRSLRLSCAAS.GFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6694 s2:
    6695 IQMTQSPSSVSASVGDRVTITCRASQGI...SSWLAWYQQKPGKA...PKLLMYDASDLQSG..VPSRFSGSGSGTDFTLTI..SSLQPEDFATYYCQQANSFPW.....TFGQGTKVEIK. 
    6696 s1:
    6697 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6698 s2:
    6699 VQLVQSGGGVVQPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6700 s1:
    6701 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6702 s2:
    6703 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    6704 s1:
    6705 ................................................................................................................................................................AIQMTQSPSSLSASVGDRVTITCRASQNI.DSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIIS....SLQREDFATYYCQQS.YSTPPTFGQGTKLEIK................................................................................... 
    6706 s2:
    6707 NVASITAFKSMIDETWDKKIEANTCISRKHRNIIHEVIRDFMKAYPKMDENRKSPLGAPMQWLTQYYILKNEYHKTMLAYDDGSLNTKFKTLNIYMITNVGQYILYIVFCIISGKNHDGTPYIYDSEITSNDKNLINDRIKYACKQILHGQLTMALRIRNKFMFIGSPMYLWFNVN.....GSHVYHEIYDRNVGFHNKEIGRLLYAFMYYLSI..SG...RFLNDLALLKFTYLGESWTFSLSVPEYILYGLGYSVFDTIEKFSNDAILVYIRTNNRNGYDYAEFNKKGIVKVTEDKPDNDKRIHAIRLINYSSDVQHIHFGFRNTLIIDNECTSIQSSAENATDTGHHQDSKIN 
    6708 s1:
    6709 AIQMTQSPSSLSASVGDRVTITCRASQNIDS..YLNWYQQKPGEAPKLLMY....AASSLQSGVPSR..FSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTF.....GQGTKLEIK 
    6710 s2:
    6711 .VQLQESGPGL.VKPSETLSLTCTVSGGSISNYYWSWIRQPPGKGLEWIGYIYYIGTTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARHTDSRAWYYFDYWGQGTLVTV. 
    6712 s1:
    6713 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    6714 s2:
    6715 .IQMTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLMYDASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANSFPWTFGQGTKVEIK 
    6716 s1:
    6717 AIQMTQSPSSLSASVGDRVTITCRASQ.NIDSY.LNWYQQKPG...EAPKLLMYAASSLQSG..VPSRFSGSGSGTDFTLII..SSLQREDFATYYCQQSYSTP.....PTFGQGTKLEIK. 
    6718 s2:
    6719 .VQLVQSGGGVV.QPGRSLRLSCAASGFTFSSHGMHWVRQAPGKGLEWVAVISYDGSNEHYGDSVKGRFTISRDNSKNTLSLQMNSLRAEDTAVYYCARPFSYGAGYYFDSWGQGALVTVSS 
    6720 s1:
    6721 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    6722 s2:
    6723 AIQMTQSPSSLSASVGDRVTITCRASQNIDSYLNWYQQKPGEAPKLLMYAASSLQSGVPSRFSGSGSGTDFTLIISSLQREDFATYYCQQSYSTPPTFGQGTKLEIK 
    6724 
    6725 "Adjust for PAE" is checked in the distance restraint options, but the
    6726 reference model has no PAE matrix assigned. This option has been ignored. 
    6727 
    6728 > isolde restrain distances "#2.2/A","#2.2/B","#2.2/C","#2.2/D","#2.2/E"
    6729 > templateAtoms "#2.2/A","#2.2/B","#2.2/C","#2.2/D","#2.2/E" perChain false
    6730 > adjustForConfidence false useCoordinateAlignment false kappa 2.10 fallOff
    6731 > 2.50 groupName "Reference Distance Restraints"
    6732 
    6733 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6734 chains... 
    6735 
    6736 > isolde restrain torsions #2.2/A templateResidues #2.2/A adjustForConfidence
    6737 > false sidechains true springConstant 130.00 alpha 0.20
    6738 
    6739 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6740 chains... 
    6741 
    6742 > isolde restrain torsions #2.2/B templateResidues #2.2/B adjustForConfidence
    6743 > false sidechains true springConstant 130.00 alpha 0.20
    6744 
    6745 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6746 chains... 
    6747 
    6748 > isolde restrain torsions #2.2/C templateResidues #2.2/C adjustForConfidence
    6749 > false sidechains true springConstant 130.00 alpha 0.20
    6750 
    6751 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6752 chains... 
    6753 
    6754 > isolde restrain torsions #2.2/D templateResidues #2.2/D adjustForConfidence
    6755 > false sidechains true springConstant 130.00 alpha 0.20
    6756 
    6757 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6758 chains... 
    6759 
    6760 > isolde restrain torsions #2.2/E templateResidues #2.2/E adjustForConfidence
    6761 > false sidechains true springConstant 130.00 alpha 0.20
    6762 
    6763 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6764 chains... 
    6765 
    6766 > addh
    6767 
    6768 Summary of feedback from adding hydrogens to AF3_J108_zflip_170-coot-2.pdb
    6769 #2.2 
    6770 --- 
    6771 notes | No usable SEQRES records for AF3_J108_zflip_170-coot-2.pdb (#2.2) chain A; guessing termini instead 
    6772 No usable SEQRES records for AF3_J108_zflip_170-coot-2.pdb (#2.2) chain B;
    6773 guessing termini instead 
    6774 No usable SEQRES records for AF3_J108_zflip_170-coot-2.pdb (#2.2) chain C;
    6775 guessing termini instead 
    6776 No usable SEQRES records for AF3_J108_zflip_170-coot-2.pdb (#2.2) chain D;
    6777 guessing termini instead 
    6778 No usable SEQRES records for AF3_J108_zflip_170-coot-2.pdb (#2.2) chain E;
    6779 guessing termini instead 
    6780 Chain-initial residues that are actual N termini: /A ASN 19, /B VAL 2, /C ILE
    6781 2, /D VAL 2, /E ALA 1 
    6782 Chain-initial residues that are not actual N termini: 
    6783 Chain-final residues that are actual C termini: /B VAL 111, /C LYS 107, /D SER
    6784 113, /E LYS 107 
    6785 Chain-final residues that are not actual C termini: /A ASN 364 
    6786 646 hydrogen bonds 
    6787 /A ASN 364 is not terminus, removing H atom from 'C' 
    6788 6131 hydrogens added 
    6789  
    6790 
    6791 > ui tool show "Ramachandran Plot"
    6792 
    6793 > isolde sim start /A-E
    6794 
    6795 ISOLDE: started sim 
    6796 
    6797 > isolde sim stop discardTo start
    6798 
    6799 Sim termination reason: None 
    6800 reverting to start 
    6801 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6802 chains... 
    6803 ISOLDE: stopped sim 
    6804 
    6805 "Adjust for PAE" is checked in the distance restraint options, but the
    6806 reference model has no PAE matrix assigned. This option has been ignored. 
    6807 
    6808 > isolde restrain distances "#2.2/A","#2.2/B","#2.2/C","#2.2/D","#2.2/E"
    6809 > templateAtoms "#2.2/A","#2.2/B","#2.2/C","#2.2/D","#2.2/E" perChain false
    6810 > adjustForConfidence false useCoordinateAlignment false kappa 2.10 fallOff
    6811 > 2.50 groupName "Reference Distance Restraints"
    6812 
    6813 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6814 chains... 
    6815 
    6816 > isolde restrain torsions #2.2/A templateResidues #2.2/A adjustForConfidence
    6817 > false sidechains true springConstant 130.00 alpha 0.20
    6818 
    6819 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6820 chains... 
    6821 
    6822 > isolde restrain torsions #2.2/B templateResidues #2.2/B adjustForConfidence
    6823 > false sidechains true springConstant 130.00 alpha 0.20
    6824 
    6825 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6826 chains... 
    6827 
    6828 > isolde restrain torsions #2.2/C templateResidues #2.2/C adjustForConfidence
    6829 > false sidechains true springConstant 130.00 alpha 0.20
    6830 
    6831 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6832 chains... 
    6833 
    6834 > isolde restrain torsions #2.2/D templateResidues #2.2/D adjustForConfidence
    6835 > false sidechains true springConstant 130.00 alpha 0.20
    6836 
    6837 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6838 chains... 
    6839 
    6840 > isolde restrain torsions #2.2/E templateResidues #2.2/E adjustForConfidence
    6841 > false sidechains true springConstant 130.00 alpha 0.20
    6842 
    6843 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6844 chains... 
    6845 
    6846 "Adjust for PAE" is checked in the distance restraint options, but the
    6847 reference model has no PAE matrix assigned. This option has been ignored. 
    6848 
    6849 > isolde restrain distances "#2.2/A","#2.2/B","#2.2/C","#2.2/D","#2.2/E"
    6850 > templateAtoms "#2.2/A","#2.2/B","#2.2/C","#2.2/D","#2.2/E" perChain false
    6851 > adjustForConfidence false useCoordinateAlignment false kappa 2.10 fallOff
    6852 > 2.50 groupName "Reference Distance Restraints"
    6853 
    6854 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6855 chains... 
    6856 
    6857 > isolde restrain torsions #2.2/A templateResidues #2.2/A adjustForConfidence
    6858 > false sidechains true springConstant 130.00 alpha 0.20
    6859 
    6860 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6861 chains... 
    6862 
    6863 > isolde restrain torsions #2.2/B templateResidues #2.2/B adjustForConfidence
    6864 > false sidechains true springConstant 130.00 alpha 0.20
    6865 
    6866 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6867 chains... 
    6868 
    6869 > isolde restrain torsions #2.2/C templateResidues #2.2/C adjustForConfidence
    6870 > false sidechains true springConstant 130.00 alpha 0.20
    6871 
    6872 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6873 chains... 
    6874 
    6875 > isolde restrain torsions #2.2/D templateResidues #2.2/D adjustForConfidence
    6876 > false sidechains true springConstant 130.00 alpha 0.20
    6877 
    6878 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6879 chains... 
    6880 
    6881 > isolde restrain torsions #2.2/E templateResidues #2.2/E adjustForConfidence
    6882 > false sidechains true springConstant 130.00 alpha 0.20
    6883 
    6884 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6885 chains... 
    6886 
    6887 > isolde sim start /A-E
    6888 
    6889 ISOLDE: started sim 
    6890 
    6891 > isolde pepflip /B:31
    6892 
    6893 > isolde sim stop discardTo start
    6894 
    6895 Sim termination reason: None 
    6896 reverting to start 
    6897 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6898 chains... 
    6899 ISOLDE: stopped sim 
    6900 
    6901 > isolde sim start /B:28
    6902 
    6903 ISOLDE: started sim 
    6904 
    6905 > isolde sim stop discardTo start
    6906 
    6907 Sim termination reason: None 
    6908 reverting to start 
    6909 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6910 chains... 
    6911 ISOLDE: stopped sim 
    6912 
    6913 > isolde sim start /B:25-31
    6914 
    6915 ISOLDE: started sim 
    6916 
    6917 > isolde sim stop discardTo start
    6918 
    6919 Sim termination reason: None 
    6920 reverting to start 
    6921 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6922 chains... 
    6923 ISOLDE: stopped sim 
    6924 
    6925 > isolde sim start /B:28
    6926 
    6927 ISOLDE: started sim 
    6928 
    6929 > isolde sim stop
    6930 
    6931 Sim termination reason: None 
    6932 ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
    6933 chains... 
    6934 ISOLDE: stopped sim 
    6935 
    6936 > save "/Users/zhouling95/Documents/Academic/McLellan
    6937 > Lab/MPXV/OPG153/AF3_J108_zflip_170-coot-2-isolde.pdb"
    6938 
    6939 > close #2
    6940 
    6941 > open "/Users/zhouling95/Documents/Academic/McLellan
    6942 > Lab/MPXV/OPG153/Phenix/RealSpaceRefine_178/AF3_J108_zflip_170-coot-2_real_space_refined_178.pdb"
     443[deleted to fit within ticket limits]
    6943444
    6944445Chain information for AF3_J108_zflip_170-coot-2_real_space_refined_178.pdb #1