| 1 | MODEL 1
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| 2 | REMARK VINA RESULT: -5.9 0.000 0.000
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| 3 | REMARK 9 active torsions:
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| 4 | REMARK status: ('A' for Active; 'I' for Inactive)
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| 5 | REMARK 1 A between atoms: C_1 and C_7
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| 6 | REMARK 2 A between atoms: C_4 and O_23
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| 7 | REMARK 3 A between atoms: C_7 and C_8
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| 8 | REMARK 4 A between atoms: C_9 and C_10
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| 9 | REMARK 5 A between atoms: C_9 and C_11
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| 10 | REMARK 6 A between atoms: C_19 and O_29
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| 11 | REMARK 7 A between atoms: O_23 and C_24
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| 12 | REMARK 8 A between atoms: C_24 and C_25
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| 13 | REMARK 9 A between atoms: C_25 and N_26
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| 14 | ROOT
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| 15 | HETATM 1 C LIG 1 32.061 -1.920 25.415 1.00 0.00 -0.024 C
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| 16 | HETATM 2 C LIG 1 32.542 -3.207 25.147 1.00 0.00 0.015 C
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| 17 | HETATM 3 C LIG 1 32.473 -3.780 23.857 1.00 0.00 0.037 C
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| 18 | HETATM 4 C LIG 1 32.095 -3.023 22.755 1.00 0.00 0.068 C
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| 19 | HETATM 5 C LIG 1 31.737 -1.708 22.966 1.00 0.00 0.037 C
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| 20 | HETATM 6 C LIG 1 31.630 -1.217 24.274 1.00 0.00 0.015 C
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| 21 | ENDROOT
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| 22 | BRANCH 1 7
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| 23 | HETATM 7 C LIG 1 31.986 -1.318 26.837 1.00 0.00 -0.009 C
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| 24 | HETATM 8 C LIG 1 30.770 -1.237 27.529 1.00 0.00 -0.036 C
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| 25 | BRANCH 7 9
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| 26 | HETATM 9 C LIG 1 33.306 -0.814 27.485 1.00 0.00 -0.024 C
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| 27 | HETATM 10 C LIG 1 33.370 0.128 28.536 1.00 0.00 0.015 C
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| 28 | HETATM 11 C LIG 1 34.550 0.539 29.162 1.00 0.00 0.037 C
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| 29 | HETATM 12 C LIG 1 35.743 -0.038 28.779 1.00 0.00 0.065 C
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| 30 | HETATM 13 C LIG 1 35.752 -0.932 27.725 1.00 0.00 0.037 C
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| 31 | HETATM 14 C LIG 1 34.563 -1.240 27.030 1.00 0.00 0.015 C
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| 32 | BRANCH 12 15
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| 33 | HETATM 15 O LIG 1 36.849 0.327 29.482 1.00 0.00 -0.361 OA
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| 34 | HETATM 16 H LIG 1 36.747 1.257 29.751 1.00 0.00 0.217 HD
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| 35 | ENDBRANCH 12 15
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| 36 | ENDBRANCH 7 9
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| 37 | BRANCH 8 17
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| 38 | HETATM 17 C LIG 1 30.486 -0.589 28.933 1.00 0.00 0.036 C
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| 39 | HETATM 18 C LIG 1 29.717 0.685 29.268 1.00 0.00 0.010 C
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| 40 | ENDBRANCH 8 17
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| 41 | BRANCH 8 19
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| 42 | HETATM 19 C LIG 1 29.377 -1.756 27.032 1.00 0.00 -0.029 C
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| 43 | HETATM 20 C LIG 1 28.700 -1.137 25.953 1.00 0.00 0.012 C
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| 44 | HETATM 21 C LIG 1 27.514 -1.656 25.388 1.00 0.00 0.001 C
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| 45 | HETATM 22 C LIG 1 26.898 -2.752 25.964 1.00 0.00 0.000 C
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| 46 | HETATM 23 C LIG 1 27.490 -3.348 27.070 1.00 0.00 0.001 C
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| 47 | HETATM 24 C LIG 1 28.745 -2.904 27.540 1.00 0.00 0.012 C
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| 48 | ENDBRANCH 8 19
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| 49 | ENDBRANCH 1 7
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| 50 | BRANCH 4 25
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| 51 | HETATM 25 O LIG 1 32.001 -3.426 21.456 1.00 0.00 -0.349 OA
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| 52 | BRANCH 25 26
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| 53 | HETATM 26 C LIG 1 33.174 -3.935 20.820 1.00 0.00 0.206 C
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| 54 | BRANCH 26 27
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| 55 | HETATM 27 C LIG 1 34.315 -2.896 20.841 1.00 0.00 0.297 C
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| 56 | BRANCH 27 28
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| 57 | HETATM 28 N LIG 1 35.363 -3.112 19.821 1.00 0.00 0.082 N
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| 58 | HETATM 29 C LIG 1 35.443 -4.537 19.473 1.00 0.00 0.309 C
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| 59 | HETATM 30 C LIG 1 36.676 -2.649 20.268 1.00 0.00 0.309 C
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| 60 | ENDBRANCH 27 28
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| 61 | ENDBRANCH 26 27
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| 62 | ENDBRANCH 25 26
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| 63 | ENDBRANCH 4 25
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| 64 | TORSDOF 9
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| 65 | BEGIN_RES HIS A 524
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| 66 | REMARK 2 active torsions:
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| 67 | REMARK status: ('A' for Active; 'I' for Inactive)
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| 68 | REMARK 1 A between atoms: CA and CB
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| 69 | REMARK 2 A between atoms: CB and CG
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| 70 | ROOT
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| 71 | ATOM 1 CA HIS A 524 40.455 2.427 25.607 1.00 39.13 0.192 C
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| 72 | ENDROOT
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| 73 | BRANCH 1 2
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| 74 | ATOM 2 CB HIS A 524 39.678 2.092 26.877 1.00 40.53 0.082 C
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| 75 | BRANCH 2 3
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| 76 | ATOM 3 CG HIS A 524 38.199 2.005 26.659 1.00 48.63 0.082 A
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| 77 | ATOM 4 ND1 HIS A 524 37.288 2.655 27.464 1.00 49.43 -0.227 NA
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| 78 | ATOM 5 CE1 HIS A 524 36.067 2.434 27.010 1.00 51.20 0.199 A
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| 79 | ATOM 6 NE2 HIS A 524 36.153 1.663 25.941 1.00 52.58 -0.221 NA
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| 80 | ATOM 7 CD2 HIS A 524 37.475 1.379 25.700 1.00 49.07 0.116 A
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| 81 | ENDBRANCH 2 3
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| 82 | ENDBRANCH 1 2
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| 83 | END_RES HIS A 524
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| 84 | BEGIN_RES ARG A 394
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| 85 | REMARK 5 active torsions:
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| 86 | REMARK status: ('A' for Active; 'I' for Inactive)
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| 87 | REMARK 3 A between atoms: CA and CB
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| 88 | REMARK 4 A between atoms: CB and CG
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| 89 | REMARK 5 A between atoms: CG and CD
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| 90 | REMARK 6 A between atoms: CD and NE
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| 91 | REMARK 7 A between atoms: NE and CZ
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| 92 | ROOT
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| 93 | ATOM 8 CA ARG A 394 18.287 1.729 32.786 1.00 36.71 0.186 C
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| 94 | ENDROOT
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| 95 | BRANCH 8 9
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| 96 | ATOM 9 CB ARG A 394 18.493 0.390 32.065 1.00 36.56 0.036 C
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| 97 | BRANCH 9 10
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| 98 | ATOM 10 CG ARG A 394 17.590 0.120 30.897 1.00 36.81 0.029 C
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| 99 | BRANCH 10 11
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| 100 | ATOM 11 CD ARG A 394 18.437 -0.185 29.661 1.00 36.79 0.145 C
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| 101 | BRANCH 11 12
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| 102 | ATOM 12 NE ARG A 394 17.635 -0.259 28.447 1.00 34.16 -0.083 NA
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| 103 | BRANCH 12 13
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| 104 | ATOM 13 CZ ARG A 394 18.026 0.215 27.265 1.00 31.63 0.782 C
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| 105 | ATOM 14 NH1 ARG A 394 17.867 1.498 26.983 1.00 31.81 0.063 N
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| 106 | ATOM 15 NH2 ARG A 394 18.568 -0.598 26.370 1.00 30.50 0.063 N
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| 107 | ENDBRANCH 12 13
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| 108 | ENDBRANCH 11 12
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| 109 | ENDBRANCH 10 11
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| 110 | ENDBRANCH 9 10
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| 111 | ENDBRANCH 8 9
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| 112 | END_RES ARG A 394
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| 113 | BEGIN_RES LEU A 391
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| 114 | REMARK 2 active torsions:
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| 115 | REMARK status: ('A' for Active; 'I' for Inactive)
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| 116 | REMARK 8 A between atoms: CA and CB
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| 117 | REMARK 9 A between atoms: CB and CG
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| 118 | ROOT
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| 119 | ATOM 16 CA LEU A 391 22.956 2.091 29.984 1.00 29.31 0.186 C
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| 120 | ENDROOT
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| 121 | BRANCH 16 17
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| 122 | ATOM 17 CB LEU A 391 24.476 1.936 29.898 1.00 28.20 0.034 C
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| 123 | BRANCH 17 18
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| 124 | ATOM 18 CG LEU A 391 25.033 1.425 28.572 1.00 31.08 0.002 C
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| 125 | ATOM 19 CD1 LEU A 391 26.499 1.835 28.440 1.00 26.14 0.000 C
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| 126 | ATOM 20 CD2 LEU A 391 24.882 -0.089 28.506 1.00 25.10 0.000 C
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| 127 | ENDBRANCH 17 18
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| 128 | ENDBRANCH 16 17
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| 129 | END_RES LEU A 391
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| 130 | BEGIN_RES ASP A 351
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| 131 | REMARK 2 active torsions:
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| 132 | REMARK status: ('A' for Active; 'I' for Inactive)
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| 133 | REMARK 10 A between atoms: CA and CB
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| 134 | REMARK 11 A between atoms: CB and CG
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| 135 | ROOT
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| 136 | ATOM 21 CA ASP A 351 28.105 -7.157 20.124 1.00 29.86 0.197 C
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| 137 | ENDROOT
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| 138 | BRANCH 21 22
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| 139 | ATOM 22 CB ASP A 351 29.050 -8.360 20.034 1.00 34.42 0.132 C
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| 140 | BRANCH 22 23
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| 141 | ATOM 23 CG ASP A 351 29.235 -9.059 21.369 1.00 38.17 0.188 C
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| 142 | ATOM 24 OD2 ASP A 351 30.398 -9.325 21.735 1.00 38.36 -0.647 OA
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| 143 | ATOM 25 OD1 ASP A 351 28.223 -9.341 22.049 1.00 35.42 -0.647 OA
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| 144 | ENDBRANCH 22 23
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| 145 | ENDBRANCH 21 22
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| 146 | END_RES ASP A 351
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| 147 | BEGIN_RES GLU A 353
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| 148 | REMARK 3 active torsions:
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| 149 | REMARK status: ('A' for Active; 'I' for Inactive)
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| 150 | REMARK 12 A between atoms: CA and CB
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| 151 | REMARK 13 A between atoms: CB and CG
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| 152 | REMARK 14 A between atoms: CG and CD
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| 153 | ROOT
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| 154 | ATOM 26 CA GLU A 353 23.055 -5.177 21.259 1.00 26.41 0.187 C
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| 155 | ENDROOT
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| 156 | BRANCH 26 27
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| 157 | ATOM 27 CB GLU A 353 23.474 -4.202 22.359 1.00 25.00 0.045 C
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| 158 | BRANCH 27 28
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| 159 | ATOM 28 CG GLU A 353 23.422 -2.740 21.962 1.00 28.26 0.100 C
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| 160 | BRANCH 28 29
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| 161 | ATOM 29 CD GLU A 353 22.089 -2.106 22.305 1.00 31.14 0.185 C
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| 162 | ATOM 30 OE1 GLU A 353 21.041 -2.691 21.951 1.00 30.57 -0.647 OA
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| 163 | ATOM 31 OE2 GLU A 353 22.091 -1.022 22.923 1.00 29.90 -0.647 OA
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| 164 | ENDBRANCH 28 29
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| 165 | ENDBRANCH 27 28
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| 166 | ENDBRANCH 26 27
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| 167 | END_RES GLU A 353
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| 168 | ENDMDL
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| 169 | MODEL 2
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| 170 | REMARK VINA RESULT: -5.2 1.539 4.270
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| 171 | REMARK 9 active torsions:
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| 172 | REMARK status: ('A' for Active; 'I' for Inactive)
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| 173 | REMARK 1 A between atoms: C_1 and C_7
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| 174 | REMARK 2 A between atoms: C_4 and O_23
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| 175 | REMARK 3 A between atoms: C_7 and C_8
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| 176 | REMARK 4 A between atoms: C_9 and C_10
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| 177 | REMARK 5 A between atoms: C_9 and C_11
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| 178 | REMARK 6 A between atoms: C_19 and O_29
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| 179 | REMARK 7 A between atoms: O_23 and C_24
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| 180 | REMARK 8 A between atoms: C_24 and C_25
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| 181 | REMARK 9 A between atoms: C_25 and N_26
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| 182 | ROOT
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| 183 | HETATM 1 C LIG 1 31.378 -1.802 26.248 1.00 0.00 -0.024 C
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| 184 | HETATM 2 C LIG 1 31.435 -1.054 25.066 1.00 0.00 0.015 C
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| 185 | HETATM 3 C LIG 1 32.359 -1.344 24.037 1.00 0.00 0.037 C
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| 186 | HETATM 4 C LIG 1 33.129 -2.501 24.070 1.00 0.00 0.068 C
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| 187 | HETATM 5 C LIG 1 33.001 -3.331 25.164 1.00 0.00 0.037 C
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| 188 | HETATM 6 C LIG 1 32.223 -2.928 26.256 1.00 0.00 0.015 C
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| 189 | ENDROOT
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| 190 | BRANCH 1 7
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| 191 | HETATM 7 C LIG 1 30.484 -1.426 27.452 1.00 0.00 -0.009 C
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| 192 | HETATM 8 C LIG 1 31.011 -0.763 28.568 1.00 0.00 -0.036 C
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| 193 | BRANCH 7 9
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| 194 | HETATM 9 C LIG 1 28.976 -1.796 27.383 1.00 0.00 -0.024 C
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| 195 | HETATM 10 C LIG 1 28.314 -2.620 28.320 1.00 0.00 0.015 C
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| 196 | HETATM 11 C LIG 1 26.946 -2.907 28.296 1.00 0.00 0.037 C
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| 197 | HETATM 12 C LIG 1 26.158 -2.317 27.329 1.00 0.00 0.065 C
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| 198 | HETATM 13 C LIG 1 26.755 -1.539 26.355 1.00 0.00 0.037 C
|
|---|
| 199 | HETATM 14 C LIG 1 28.156 -1.361 26.331 1.00 0.00 0.015 C
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| 200 | BRANCH 12 15
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| 201 | HETATM 15 O LIG 1 24.820 -2.554 27.405 1.00 0.00 -0.361 OA
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| 202 | HETATM 16 H LIG 1 24.618 -3.339 26.865 1.00 0.00 0.217 HD
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| 203 | ENDBRANCH 12 15
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| 204 | ENDBRANCH 7 9
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| 205 | BRANCH 8 17
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| 206 | HETATM 17 C LIG 1 30.283 -0.377 29.908 1.00 0.00 0.036 C
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| 207 | HETATM 18 C LIG 1 29.424 0.845 30.220 1.00 0.00 0.010 C
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| 208 | ENDBRANCH 8 17
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| 209 | BRANCH 8 19
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| 210 | HETATM 19 C LIG 1 32.488 -0.274 28.753 1.00 0.00 -0.029 C
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| 211 | HETATM 20 C LIG 1 33.493 -1.135 29.257 1.00 0.00 0.012 C
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| 212 | HETATM 21 C LIG 1 34.858 -0.777 29.309 1.00 0.00 0.001 C
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| 213 | HETATM 22 C LIG 1 35.249 0.504 28.967 1.00 0.00 0.000 C
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| 214 | HETATM 23 C LIG 1 34.284 1.406 28.536 1.00 0.00 0.001 C
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| 215 | HETATM 24 C LIG 1 32.945 0.995 28.357 1.00 0.00 0.012 C
|
|---|
| 216 | ENDBRANCH 8 19
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| 217 | ENDBRANCH 1 7
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| 218 | BRANCH 4 25
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| 219 | HETATM 25 O LIG 1 34.041 -2.924 23.150 1.00 0.00 -0.349 OA
|
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| 220 | BRANCH 25 26
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| 221 | HETATM 26 C LIG 1 33.826 -4.187 22.517 1.00 0.00 0.206 C
|
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| 222 | BRANCH 26 27
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| 223 | HETATM 27 C LIG 1 35.118 -4.704 21.851 1.00 0.00 0.297 C
|
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| 224 | BRANCH 27 28
|
|---|
| 225 | HETATM 28 N LIG 1 35.211 -4.437 20.400 1.00 0.00 0.082 N
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|---|
| 226 | HETATM 29 C LIG 1 36.100 -3.295 20.152 1.00 0.00 0.309 C
|
|---|
| 227 | HETATM 30 C LIG 1 33.904 -4.172 19.800 1.00 0.00 0.309 C
|
|---|
| 228 | ENDBRANCH 27 28
|
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| 229 | ENDBRANCH 26 27
|
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| 230 | ENDBRANCH 25 26
|
|---|
| 231 | ENDBRANCH 4 25
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|---|
| 232 | TORSDOF 9
|
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| 233 | BEGIN_RES HIS A 524
|
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| 234 | REMARK 2 active torsions:
|
|---|
| 235 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 236 | REMARK 1 A between atoms: CA and CB
|
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| 237 | REMARK 2 A between atoms: CB and CG
|
|---|
| 238 | ROOT
|
|---|
| 239 | ATOM 1 CA HIS A 524 40.455 2.427 25.607 1.00 39.13 0.192 C
|
|---|
| 240 | ENDROOT
|
|---|
| 241 | BRANCH 1 2
|
|---|
| 242 | ATOM 2 CB HIS A 524 39.678 2.092 26.877 1.00 40.53 0.082 C
|
|---|
| 243 | BRANCH 2 3
|
|---|
| 244 | ATOM 3 CG HIS A 524 38.239 1.767 26.621 1.00 48.63 0.082 A
|
|---|
| 245 | ATOM 4 ND1 HIS A 524 37.217 2.655 26.881 1.00 49.43 -0.227 NA
|
|---|
| 246 | ATOM 5 CE1 HIS A 524 36.066 2.117 26.518 1.00 51.20 0.199 A
|
|---|
| 247 | ATOM 6 NE2 HIS A 524 36.305 0.911 26.032 1.00 52.58 -0.221 NA
|
|---|
| 248 | ATOM 7 CD2 HIS A 524 37.655 0.668 26.086 1.00 49.07 0.116 A
|
|---|
| 249 | ENDBRANCH 2 3
|
|---|
| 250 | ENDBRANCH 1 2
|
|---|
| 251 | END_RES HIS A 524
|
|---|
| 252 | BEGIN_RES ARG A 394
|
|---|
| 253 | REMARK 5 active torsions:
|
|---|
| 254 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 255 | REMARK 3 A between atoms: CA and CB
|
|---|
| 256 | REMARK 4 A between atoms: CB and CG
|
|---|
| 257 | REMARK 5 A between atoms: CG and CD
|
|---|
| 258 | REMARK 6 A between atoms: CD and NE
|
|---|
| 259 | REMARK 7 A between atoms: NE and CZ
|
|---|
| 260 | ROOT
|
|---|
| 261 | ATOM 8 CA ARG A 394 18.287 1.729 32.786 1.00 36.71 0.186 C
|
|---|
| 262 | ENDROOT
|
|---|
| 263 | BRANCH 8 9
|
|---|
| 264 | ATOM 9 CB ARG A 394 18.493 0.390 32.065 1.00 36.56 0.036 C
|
|---|
| 265 | BRANCH 9 10
|
|---|
| 266 | ATOM 10 CG ARG A 394 17.594 0.122 30.893 1.00 36.81 0.029 C
|
|---|
| 267 | BRANCH 10 11
|
|---|
| 268 | ATOM 11 CD ARG A 394 18.314 0.513 29.602 1.00 36.79 0.145 C
|
|---|
| 269 | BRANCH 11 12
|
|---|
| 270 | ATOM 12 NE ARG A 394 17.589 0.084 28.414 1.00 34.16 -0.083 NA
|
|---|
| 271 | BRANCH 12 13
|
|---|
| 272 | ATOM 13 CZ ARG A 394 18.162 -0.482 27.353 1.00 31.63 0.782 C
|
|---|
| 273 | ATOM 14 NH1 ARG A 394 18.292 0.205 26.229 1.00 31.81 0.063 N
|
|---|
| 274 | ATOM 15 NH2 ARG A 394 18.599 -1.731 27.421 1.00 30.50 0.063 N
|
|---|
| 275 | ENDBRANCH 12 13
|
|---|
| 276 | ENDBRANCH 11 12
|
|---|
| 277 | ENDBRANCH 10 11
|
|---|
| 278 | ENDBRANCH 9 10
|
|---|
| 279 | ENDBRANCH 8 9
|
|---|
| 280 | END_RES ARG A 394
|
|---|
| 281 | BEGIN_RES LEU A 391
|
|---|
| 282 | REMARK 2 active torsions:
|
|---|
| 283 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 284 | REMARK 8 A between atoms: CA and CB
|
|---|
| 285 | REMARK 9 A between atoms: CB and CG
|
|---|
| 286 | ROOT
|
|---|
| 287 | ATOM 16 CA LEU A 391 22.956 2.091 29.984 1.00 29.31 0.186 C
|
|---|
| 288 | ENDROOT
|
|---|
| 289 | BRANCH 16 17
|
|---|
| 290 | ATOM 17 CB LEU A 391 24.476 1.936 29.898 1.00 28.20 0.034 C
|
|---|
| 291 | BRANCH 17 18
|
|---|
| 292 | ATOM 18 CG LEU A 391 25.048 1.593 28.525 1.00 31.08 0.002 C
|
|---|
| 293 | ATOM 19 CD1 LEU A 391 26.573 1.581 28.594 1.00 26.14 0.000 C
|
|---|
| 294 | ATOM 20 CD2 LEU A 391 24.511 0.241 28.073 1.00 25.10 0.000 C
|
|---|
| 295 | ENDBRANCH 17 18
|
|---|
| 296 | ENDBRANCH 16 17
|
|---|
| 297 | END_RES LEU A 391
|
|---|
| 298 | BEGIN_RES ASP A 351
|
|---|
| 299 | REMARK 2 active torsions:
|
|---|
| 300 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 301 | REMARK 10 A between atoms: CA and CB
|
|---|
| 302 | REMARK 11 A between atoms: CB and CG
|
|---|
| 303 | ROOT
|
|---|
| 304 | ATOM 21 CA ASP A 351 28.105 -7.157 20.124 1.00 29.86 0.197 C
|
|---|
| 305 | ENDROOT
|
|---|
| 306 | BRANCH 21 22
|
|---|
| 307 | ATOM 22 CB ASP A 351 29.050 -8.360 20.034 1.00 34.42 0.132 C
|
|---|
| 308 | BRANCH 22 23
|
|---|
| 309 | ATOM 23 CG ASP A 351 29.244 -9.052 21.371 1.00 38.17 0.188 C
|
|---|
| 310 | ATOM 24 OD2 ASP A 351 28.229 -9.324 22.044 1.00 38.36 -0.647 OA
|
|---|
| 311 | ATOM 25 OD1 ASP A 351 30.406 -9.324 21.748 1.00 35.42 -0.647 OA
|
|---|
| 312 | ENDBRANCH 22 23
|
|---|
| 313 | ENDBRANCH 21 22
|
|---|
| 314 | END_RES ASP A 351
|
|---|
| 315 | BEGIN_RES GLU A 353
|
|---|
| 316 | REMARK 3 active torsions:
|
|---|
| 317 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 318 | REMARK 12 A between atoms: CA and CB
|
|---|
| 319 | REMARK 13 A between atoms: CB and CG
|
|---|
| 320 | REMARK 14 A between atoms: CG and CD
|
|---|
| 321 | ROOT
|
|---|
| 322 | ATOM 26 CA GLU A 353 23.055 -5.177 21.259 1.00 26.41 0.187 C
|
|---|
| 323 | ENDROOT
|
|---|
| 324 | BRANCH 26 27
|
|---|
| 325 | ATOM 27 CB GLU A 353 23.474 -4.202 22.359 1.00 25.00 0.045 C
|
|---|
| 326 | BRANCH 27 28
|
|---|
| 327 | ATOM 28 CG GLU A 353 23.377 -2.738 21.977 1.00 28.26 0.100 C
|
|---|
| 328 | BRANCH 28 29
|
|---|
| 329 | ATOM 29 CD GLU A 353 21.938 -2.276 21.865 1.00 31.14 0.185 C
|
|---|
| 330 | ATOM 30 OE1 GLU A 353 21.673 -1.332 21.087 1.00 30.57 -0.647 OA
|
|---|
| 331 | ATOM 31 OE2 GLU A 353 21.076 -2.853 22.558 1.00 29.90 -0.647 OA
|
|---|
| 332 | ENDBRANCH 28 29
|
|---|
| 333 | ENDBRANCH 27 28
|
|---|
| 334 | ENDBRANCH 26 27
|
|---|
| 335 | END_RES GLU A 353
|
|---|
| 336 | ENDMDL
|
|---|
| 337 | MODEL 3
|
|---|
| 338 | REMARK VINA RESULT: -3.5 1.530 4.166
|
|---|
| 339 | REMARK 9 active torsions:
|
|---|
| 340 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 341 | REMARK 1 A between atoms: C_1 and C_7
|
|---|
| 342 | REMARK 2 A between atoms: C_4 and O_23
|
|---|
| 343 | REMARK 3 A between atoms: C_7 and C_8
|
|---|
| 344 | REMARK 4 A between atoms: C_9 and C_10
|
|---|
| 345 | REMARK 5 A between atoms: C_9 and C_11
|
|---|
| 346 | REMARK 6 A between atoms: C_19 and O_29
|
|---|
| 347 | REMARK 7 A between atoms: O_23 and C_24
|
|---|
| 348 | REMARK 8 A between atoms: C_24 and C_25
|
|---|
| 349 | REMARK 9 A between atoms: C_25 and N_26
|
|---|
| 350 | ROOT
|
|---|
| 351 | HETATM 1 C LIG 1 31.647 -2.074 25.540 1.00 0.00 -0.024 C
|
|---|
| 352 | HETATM 2 C LIG 1 31.643 -1.303 24.371 1.00 0.00 0.015 C
|
|---|
| 353 | HETATM 3 C LIG 1 32.436 -1.635 23.250 1.00 0.00 0.037 C
|
|---|
| 354 | HETATM 4 C LIG 1 33.115 -2.845 23.185 1.00 0.00 0.068 C
|
|---|
| 355 | HETATM 5 C LIG 1 33.035 -3.691 24.272 1.00 0.00 0.037 C
|
|---|
| 356 | HETATM 6 C LIG 1 32.402 -3.259 25.445 1.00 0.00 0.015 C
|
|---|
| 357 | ENDROOT
|
|---|
| 358 | BRANCH 1 7
|
|---|
| 359 | HETATM 7 C LIG 1 30.909 -1.663 26.835 1.00 0.00 -0.009 C
|
|---|
| 360 | HETATM 8 C LIG 1 31.600 -1.113 27.923 1.00 0.00 -0.036 C
|
|---|
| 361 | BRANCH 7 9
|
|---|
| 362 | HETATM 9 C LIG 1 29.369 -1.866 26.890 1.00 0.00 -0.024 C
|
|---|
| 363 | HETATM 10 C LIG 1 28.718 -2.799 27.728 1.00 0.00 0.015 C
|
|---|
| 364 | HETATM 11 C LIG 1 27.331 -2.945 27.826 1.00 0.00 0.037 C
|
|---|
| 365 | HETATM 12 C LIG 1 26.520 -2.096 27.101 1.00 0.00 0.065 C
|
|---|
| 366 | HETATM 13 C LIG 1 27.096 -1.194 26.227 1.00 0.00 0.037 C
|
|---|
| 367 | HETATM 14 C LIG 1 28.498 -1.148 26.058 1.00 0.00 0.015 C
|
|---|
| 368 | BRANCH 12 15
|
|---|
| 369 | HETATM 15 O LIG 1 25.179 -2.216 27.301 1.00 0.00 -0.361 OA
|
|---|
| 370 | HETATM 16 H LIG 1 24.721 -1.850 26.524 1.00 0.00 0.217 HD
|
|---|
| 371 | ENDBRANCH 12 15
|
|---|
| 372 | ENDBRANCH 7 9
|
|---|
| 373 | BRANCH 8 17
|
|---|
| 374 | HETATM 17 C LIG 1 31.039 -0.716 29.337 1.00 0.00 0.036 C
|
|---|
| 375 | HETATM 18 C LIG 1 29.983 0.324 29.697 1.00 0.00 0.010 C
|
|---|
| 376 | ENDBRANCH 8 17
|
|---|
| 377 | BRANCH 8 19
|
|---|
| 378 | HETATM 19 C LIG 1 33.133 -0.794 27.989 1.00 0.00 -0.029 C
|
|---|
| 379 | HETATM 20 C LIG 1 33.724 -0.251 29.156 1.00 0.00 0.012 C
|
|---|
| 380 | HETATM 21 C LIG 1 35.118 -0.077 29.304 1.00 0.00 0.001 C
|
|---|
| 381 | HETATM 22 C LIG 1 35.962 -0.331 28.238 1.00 0.00 0.000 C
|
|---|
| 382 | HETATM 23 C LIG 1 35.416 -0.797 27.049 1.00 0.00 0.001 C
|
|---|
| 383 | HETATM 24 C LIG 1 34.039 -1.096 26.958 1.00 0.00 0.012 C
|
|---|
| 384 | ENDBRANCH 8 19
|
|---|
| 385 | ENDBRANCH 1 7
|
|---|
| 386 | BRANCH 4 25
|
|---|
| 387 | HETATM 25 O LIG 1 33.897 -3.312 22.171 1.00 0.00 -0.349 OA
|
|---|
| 388 | BRANCH 25 26
|
|---|
| 389 | HETATM 26 C LIG 1 33.600 -4.599 21.627 1.00 0.00 0.206 C
|
|---|
| 390 | BRANCH 26 27
|
|---|
| 391 | HETATM 27 C LIG 1 34.451 -4.884 20.371 1.00 0.00 0.297 C
|
|---|
| 392 | BRANCH 27 28
|
|---|
| 393 | HETATM 28 N LIG 1 35.908 -4.925 20.611 1.00 0.00 0.082 N
|
|---|
| 394 | HETATM 29 C LIG 1 36.187 -5.524 21.923 1.00 0.00 0.309 C
|
|---|
| 395 | HETATM 30 C LIG 1 36.519 -3.598 20.546 1.00 0.00 0.309 C
|
|---|
| 396 | ENDBRANCH 27 28
|
|---|
| 397 | ENDBRANCH 26 27
|
|---|
| 398 | ENDBRANCH 25 26
|
|---|
| 399 | ENDBRANCH 4 25
|
|---|
| 400 | TORSDOF 9
|
|---|
| 401 | BEGIN_RES HIS A 524
|
|---|
| 402 | REMARK 2 active torsions:
|
|---|
| 403 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 404 | REMARK 1 A between atoms: CA and CB
|
|---|
| 405 | REMARK 2 A between atoms: CB and CG
|
|---|
| 406 | ROOT
|
|---|
| 407 | ATOM 1 CA HIS A 524 40.455 2.427 25.607 1.00 39.13 0.192 C
|
|---|
| 408 | ENDROOT
|
|---|
| 409 | BRANCH 1 2
|
|---|
| 410 | ATOM 2 CB HIS A 524 39.678 2.092 26.877 1.00 40.53 0.082 C
|
|---|
| 411 | BRANCH 2 3
|
|---|
| 412 | ATOM 3 CG HIS A 524 38.194 2.086 26.677 1.00 48.63 0.082 A
|
|---|
| 413 | ATOM 4 ND1 HIS A 524 37.319 2.655 27.577 1.00 49.43 -0.227 NA
|
|---|
| 414 | ATOM 5 CE1 HIS A 524 36.084 2.538 27.121 1.00 51.20 0.199 A
|
|---|
| 415 | ATOM 6 NE2 HIS A 524 36.127 1.912 25.959 1.00 52.58 -0.221 NA
|
|---|
| 416 | ATOM 7 CD2 HIS A 524 37.434 1.618 25.658 1.00 49.07 0.116 A
|
|---|
| 417 | ENDBRANCH 2 3
|
|---|
| 418 | ENDBRANCH 1 2
|
|---|
| 419 | END_RES HIS A 524
|
|---|
| 420 | BEGIN_RES ARG A 394
|
|---|
| 421 | REMARK 5 active torsions:
|
|---|
| 422 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 423 | REMARK 3 A between atoms: CA and CB
|
|---|
| 424 | REMARK 4 A between atoms: CB and CG
|
|---|
| 425 | REMARK 5 A between atoms: CG and CD
|
|---|
| 426 | REMARK 6 A between atoms: CD and NE
|
|---|
| 427 | REMARK 7 A between atoms: NE and CZ
|
|---|
| 428 | ROOT
|
|---|
| 429 | ATOM 8 CA ARG A 394 18.287 1.729 32.786 1.00 36.71 0.186 C
|
|---|
| 430 | ENDROOT
|
|---|
| 431 | BRANCH 8 9
|
|---|
| 432 | ATOM 9 CB ARG A 394 18.493 0.390 32.065 1.00 36.56 0.036 C
|
|---|
| 433 | BRANCH 9 10
|
|---|
| 434 | ATOM 10 CG ARG A 394 17.591 0.120 30.895 1.00 36.81 0.029 C
|
|---|
| 435 | BRANCH 10 11
|
|---|
| 436 | ATOM 11 CD ARG A 394 18.315 -0.778 29.893 1.00 36.79 0.145 C
|
|---|
| 437 | BRANCH 11 12
|
|---|
| 438 | ATOM 12 NE ARG A 394 17.721 -0.715 28.565 1.00 34.16 -0.083 NA
|
|---|
| 439 | BRANCH 12 13
|
|---|
| 440 | ATOM 13 CZ ARG A 394 18.331 -1.123 27.454 1.00 31.63 0.782 C
|
|---|
| 441 | ATOM 14 NH1 ARG A 394 18.229 -0.409 26.344 1.00 31.81 0.063 N
|
|---|
| 442 | ATOM 15 NH2 ARG A 394 19.036 -2.245 27.457 1.00 30.50 0.063 N
|
|---|
| 443 | ENDBRANCH 12 13
|
|---|
| 444 | ENDBRANCH 11 12
|
|---|
| 445 | ENDBRANCH 10 11
|
|---|
| 446 | ENDBRANCH 9 10
|
|---|
| 447 | ENDBRANCH 8 9
|
|---|
| 448 | END_RES ARG A 394
|
|---|
| 449 | BEGIN_RES LEU A 391
|
|---|
| 450 | REMARK 2 active torsions:
|
|---|
| 451 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 452 | REMARK 8 A between atoms: CA and CB
|
|---|
| 453 | REMARK 9 A between atoms: CB and CG
|
|---|
| 454 | ROOT
|
|---|
| 455 | ATOM 16 CA LEU A 391 22.956 2.091 29.984 1.00 29.31 0.186 C
|
|---|
| 456 | ENDROOT
|
|---|
| 457 | BRANCH 16 17
|
|---|
| 458 | ATOM 17 CB LEU A 391 24.476 1.936 29.898 1.00 28.20 0.034 C
|
|---|
| 459 | BRANCH 17 18
|
|---|
| 460 | ATOM 18 CG LEU A 391 24.997 0.870 28.937 1.00 31.08 0.002 C
|
|---|
| 461 | ATOM 19 CD1 LEU A 391 24.038 0.731 27.758 1.00 26.14 0.000 C
|
|---|
| 462 | ATOM 20 CD2 LEU A 391 26.394 1.252 28.463 1.00 25.10 0.000 C
|
|---|
| 463 | ENDBRANCH 17 18
|
|---|
| 464 | ENDBRANCH 16 17
|
|---|
| 465 | END_RES LEU A 391
|
|---|
| 466 | BEGIN_RES ASP A 351
|
|---|
| 467 | REMARK 2 active torsions:
|
|---|
| 468 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 469 | REMARK 10 A between atoms: CA and CB
|
|---|
| 470 | REMARK 11 A between atoms: CB and CG
|
|---|
| 471 | ROOT
|
|---|
| 472 | ATOM 21 CA ASP A 351 28.105 -7.157 20.124 1.00 29.86 0.197 C
|
|---|
| 473 | ENDROOT
|
|---|
| 474 | BRANCH 21 22
|
|---|
| 475 | ATOM 22 CB ASP A 351 29.050 -8.360 20.034 1.00 34.42 0.132 C
|
|---|
| 476 | BRANCH 22 23
|
|---|
| 477 | ATOM 23 CG ASP A 351 29.229 -9.064 21.367 1.00 38.17 0.188 C
|
|---|
| 478 | ATOM 24 OD2 ASP A 351 30.389 -9.341 21.734 1.00 38.36 -0.647 OA
|
|---|
| 479 | ATOM 25 OD1 ASP A 351 28.214 -9.340 22.045 1.00 35.42 -0.647 OA
|
|---|
| 480 | ENDBRANCH 22 23
|
|---|
| 481 | ENDBRANCH 21 22
|
|---|
| 482 | END_RES ASP A 351
|
|---|
| 483 | BEGIN_RES GLU A 353
|
|---|
| 484 | REMARK 3 active torsions:
|
|---|
| 485 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 486 | REMARK 12 A between atoms: CA and CB
|
|---|
| 487 | REMARK 13 A between atoms: CB and CG
|
|---|
| 488 | REMARK 14 A between atoms: CG and CD
|
|---|
| 489 | ROOT
|
|---|
| 490 | ATOM 26 CA GLU A 353 23.055 -5.177 21.259 1.00 26.41 0.187 C
|
|---|
| 491 | ENDROOT
|
|---|
| 492 | BRANCH 26 27
|
|---|
| 493 | ATOM 27 CB GLU A 353 23.474 -4.202 22.359 1.00 25.00 0.045 C
|
|---|
| 494 | BRANCH 27 28
|
|---|
| 495 | ATOM 28 CG GLU A 353 23.390 -2.739 21.973 1.00 28.26 0.100 C
|
|---|
| 496 | BRANCH 28 29
|
|---|
| 497 | ATOM 29 CD GLU A 353 21.956 -2.259 21.877 1.00 31.14 0.185 C
|
|---|
| 498 | ATOM 30 OE1 GLU A 353 21.069 -2.901 22.482 1.00 30.57 -0.647 OA
|
|---|
| 499 | ATOM 31 OE2 GLU A 353 21.717 -1.243 21.192 1.00 29.90 -0.647 OA
|
|---|
| 500 | ENDBRANCH 28 29
|
|---|
| 501 | ENDBRANCH 27 28
|
|---|
| 502 | ENDBRANCH 26 27
|
|---|
| 503 | END_RES GLU A 353
|
|---|
| 504 | ENDMDL
|
|---|
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