Changes between Initial Version and Version 1 of Ticket #17319
- Timestamp:
- Apr 8, 2025, 9:11:09 AM (7 months ago)
Legend:
- Unmodified
- Added
- Removed
- Modified
-
Ticket #17319
- Property Component Unassigned → Window Toolkit
- Property Owner set to
- Property Platform → all
- Property Project → ChimeraX
- Property Status new → accepted
- Property Summary ChimeraX bug report submission → Crash on Mac waking from sleep
-
Ticket #17319 – Description
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"\/Applications\/ChimeraX-1.9-rc2024.11.08.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/PyQt6\/Qt6\/lib\/QtOpenGLWidgets.framework\/Versions\/A\/QtOpenGLWidgets", 2501 "name" : "QtOpenGLWidgets" 2502 }, 2503 { 2504 "source" : "P", 2505 "arch" : "arm64", 2506 "base" : 13154385920, 2507 "size" : 98304, 2508 "uuid" : "973c4f7d-c0b8-363d-89e3-45f93f6b7562", 2509 "path" : "\/Users\/USER\/Library\/Application Support\/ChimeraX\/*\/_map_mask.cpython-311-darwin.so", 2510 "name" : "_map_mask.cpython-311-darwin.so" 2511 }, 2512 { 2513 "source" : "P", 2514 "arch" : "arm64", 2515 "base" : 13168263168, 2516 "size" : 147456, 2517 "uuid" : "0455daf3-f249-39d0-8ad4-7b635a5e2d0d", 2518 "path" : "\/Users\/USER\/Library\/Application Support\/ChimeraX\/*\/contour_thread.cpython-311-darwin.so", 2519 "name" : "contour_thread.cpython-311-darwin.so" 2520 }, 2521 { 2522 "source" : "P", 2523 "arch" : "arm64", 2524 "base" : 13162102784, 2525 "size" : 475136, 2526 "uuid" : "5935fcff-3b1b-329e-94f3-ef792541aff0", 2527 "path" : "\/Applications\/ChimeraX-1.9-rc2024.11.08.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/contourpy\/_contourpy.cpython-311-darwin.so", 2528 "name" : "_contourpy.cpython-311-darwin.so" 2529 }, 2530 { 2531 "source" : "P", 2532 "arch" : "arm64", 2533 "base" : 13170163712, 2534 "size" : 65536, 2535 "uuid" : "f42c2198-e70f-370a-bf3e-45bfe48aaeeb", 2536 "path" : "\/Applications\/ChimeraX-1.9-rc2024.11.08.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/chimerax\/chem_group\/_chem_group.cpython-311-darwin.so", 2537 "name" : "_chem_group.cpython-311-darwin.so" 2538 }, 2539 { 2540 "source" : "P", 2541 "arch" : "arm64", 2542 "base" : 13128155136, 2543 "size" : 114688, 2544 "uuid" : "b7dfd81c-234e-3c95-b116-b19f73d890ec", 2545 "path" : "\/Users\/USER\/Library\/Application Support\/ChimeraX\/*\/_kmeans.cpython-311-darwin.so", 2546 "name" : "_kmeans.cpython-311-darwin.so" 2547 }, 2548 { 2549 "source" : "P", 2550 "arch" : "arm64", 2551 "base" : 5215158272, 2552 "size" : 16384, 2553 "uuid" : "9a311fc2-7396-35e1-887a-e2f26734ed80", 2554 "path" : "\/Applications\/ChimeraX-1.9-rc2024.11.08.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/chimerax\/alignment_algs\/_sw.cpython-311-darwin.so", 2555 "name" : "_sw.cpython-311-darwin.so" 2556 }, 2557 { 2558 "source" : "P", 2559 "arch" : "arm64", 2560 "base" : 5217271808, 2561 "size" : 16384, 2562 "uuid" : "7adb2a08-5754-39d0-97f1-7f5d00dfbcb4", 2563 "path" : "\/Applications\/ChimeraX-1.9-rc2024.11.08.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/chimerax\/alignment_algs\/libalign_algs.dylib", 2564 "name" : "libalign_algs.dylib" 2565 }, 2566 { 2567 "source" : "P", 2568 "arch" : "arm64", 2569 "base" : 5217828864, 2570 "size" : 16384, 2571 "uuid" : "6e1ca997-a4fa-30db-a7c9-ac7aee7a8901", 2572 "path" : "\/Applications\/ChimeraX-1.9-rc2024.11.08.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/chimerax\/dssp\/_dssp.cpython-311-darwin.so", 2573 "name" : "_dssp.cpython-311-darwin.so" 2574 }, 2575 { 2576 "source" : "P", 2577 "arch" : "arm64", 2578 "base" : 5225021440, 2579 "size" : 32768, 2580 "uuid" : "c97b4fa0-737f-3e41-855b-f9a36866a348", 2581 "path" : "\/Applications\/ChimeraX-1.9-rc2024.11.08.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/site-packages\/chimerax\/alignment_algs\/_nw.cpython-311-darwin.so", 2582 "name" : "_nw.cpython-311-darwin.so" 2583 }, 2584 { 2585 "source" : "P", 2586 "arch" : "arm64e", 2587 "base" : 6944739328, 2588 "size" : 241656, 2589 "uuid" : "9fea25a4-e8ca-3f3d-901c-a53ff2bc7217", 2590 "path" : "\/usr\/lib\/system\/libsystem_kernel.dylib", 2591 "name" : "libsystem_kernel.dylib" 2592 }, 2593 { 2594 "source" : "P", 2595 "arch" : "arm64e", 2596 "base" : 6944980992, 2597 "size" : 53248, 2598 "uuid" : "97366a98-0b27-364f-bf0e-395bf521343f", 2599 "path" : "\/usr\/lib\/system\/libsystem_pthread.dylib", 2600 "name" : "libsystem_pthread.dylib" 2601 }, 2602 { 2603 "source" : "P", 2604 "arch" : "arm64e", 2605 "base" : 6943514624, 2606 "size" : 532476, 2607 "uuid" : "1e4faad7-b0c8-33e0-8a98-28f82e466a55", 2608 "path" : "\/usr\/lib\/system\/libsystem_c.dylib", 2609 "name" : "libsystem_c.dylib" 2610 }, 2611 { 2612 "source" : "P", 2613 "arch" : "arm64e", 2614 "base" : 6945210368, 2615 "size" : 32756, 2616 "uuid" : "870911cb-d326-3c49-99bd-211466ee84b8", 2617 "path" : "\/usr\/lib\/system\/libsystem_platform.dylib", 2618 "name" : "libsystem_platform.dylib" 2619 }, 2620 { 2621 "source" : "P", 2622 "arch" : "arm64e", 2623 "base" : 7007752192, 2624 "CFBundleShortVersionString" : "6.9", 2625 "CFBundleIdentifier" : "com.apple.AppKit", 2626 "size" : 20955136, 2627 "uuid" : "f6d80158-7279-340b-81e7-94e875967778", 2628 "path" : "\/System\/Library\/Frameworks\/AppKit.framework\/Versions\/C\/AppKit", 2629 "name" : "AppKit", 2630 "CFBundleVersion" : "2575.20.21" 2631 }, 2632 { 2633 "source" : "P", 2634 "arch" : "arm64e", 2635 "base" : 7041032192, 2636 "CFBundleShortVersionString" : "1.600.0", 2637 "CFBundleIdentifier" : "com.apple.SkyLight", 2638 "size" : 5341184, 2639 "uuid" : "889ca71f-313d-351b-8072-4abdf50c310f", 2640 "path" : "\/System\/Library\/PrivateFrameworks\/SkyLight.framework\/Versions\/A\/SkyLight", 2641 "name" : "SkyLight" 2642 }, 2643 { 2644 "source" : "P", 2645 "arch" : "arm64e", 2646 "base" : 6943211520, 2647 "size" : 290816, 2648 "uuid" : "567f0d28-5eeb-3713-89bb-c221d61a30cd", 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 2729 177 ], 2730 178 "sharedCache" : { … … 2993 441 2994 442 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] 6943 444 6944 445 Chain information for AF3_J108_zflip_170-coot-2_real_space_refined_178.pdb #1