REMARK Name = BDB050223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 7 -3.658 -0.868 -1.547 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 7 -2.723 0.102 -0.971 0.00 0.00 -0.302 N ATOM 3 H TRP A 7 -3.084 0.690 -0.230 0.00 0.00 +0.150 HD ATOM 4 C TYR A 6 -1.644 0.553 -1.708 0.00 0.00 +0.234 C ATOM 5 O TYR A 6 -1.071 -0.135 -2.553 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA TYR A 6 -1.278 2.021 -1.434 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N TYR A 6 0.162 2.215 -1.383 0.00 0.00 -0.302 N ATOM 8 H TYR A 6 0.643 2.167 -2.273 0.00 0.00 +0.150 HD ATOM 9 C GLU A 5 0.867 1.841 -0.265 0.00 0.00 +0.234 C ATOM 10 O GLU A 5 0.367 1.174 0.639 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA GLU A 5 2.354 2.225 -0.265 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N GLU A 5 3.141 1.109 -0.767 0.00 0.00 -0.302 N ATOM 13 H GLU A 5 2.819 0.625 -1.610 0.00 0.00 +0.150 HD ATOM 14 C ALA A 4 4.253 0.653 -0.091 0.00 0.00 +0.234 C ATOM 15 O ALA A 4 4.622 1.124 0.992 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ALA A 4 4.970 -0.529 -0.784 0.00 0.00 +0.156 C ATOM 17 CB ALA A 4 6.132 -1.014 0.081 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 18 N ALA A 4 5.334 -0.094 -2.146 0.00 0.00 -0.303 N ATOM 19 H ALA A 4 4.815 0.715 -2.475 0.00 0.00 +0.149 HD ATOM 20 C PHE A 3 5.629 -0.885 -3.225 0.00 0.00 +0.234 C ATOM 21 O PHE A 3 5.215 -0.520 -4.327 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 CA PHE A 3 6.548 -2.113 -3.070 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 N PHE A 3 6.000 -3.311 -3.722 0.00 0.00 -0.302 N ATOM 24 H PHE A 3 6.692 -3.978 -4.047 0.00 0.00 +0.150 HD ATOM 25 C SER A 2 4.783 -3.833 -3.333 0.00 0.00 +0.236 C ATOM 26 O SER A 2 4.025 -3.216 -2.579 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA SER A 2 4.459 -5.260 -3.842 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 N SER A 2 3.059 -5.536 -3.468 0.00 0.00 -0.301 N ATOM 29 H SER A 2 2.796 -5.191 -2.544 0.00 0.00 +0.150 HD ATOM 30 C THR A 1 1.989 -5.522 -4.337 0.00 0.00 +0.233 C ATOM 31 O THR A 1 2.088 -5.825 -5.526 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 CA THR A 1 0.646 -5.207 -3.643 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N THR A 1 0.896 -4.417 -2.390 0.00 0.00 -0.318 NA ATOM 34 H1 THR A 1 1.440 -3.597 -2.693 0.00 0.00 +0.119 HD ATOM 35 H2 THR A 1 -0.001 -3.968 -2.181 0.00 0.00 +0.119 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 CB THR A 1 -0.295 -4.453 -4.612 0.00 0.00 +0.137 C ATOM 37 CG2 THR A 1 -1.760 -4.613 -4.205 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 OG1 THR A 1 0.041 -3.058 -4.581 0.00 0.00 -0.390 OA ATOM 39 HG1 THR A 1 -0.671 -2.557 -5.018 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 CB SER A 2 4.814 -5.429 -5.327 0.00 0.00 +0.187 C BRANCH 40 41 ATOM 41 OG SER A 2 4.586 -6.767 -5.760 0.00 0.00 -0.393 OA ATOM 42 H SER A 2 3.616 -6.822 -5.921 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 43 ATOM 43 CB PHE A 3 7.905 -1.760 -3.711 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 CG PHE A 3 8.695 -0.714 -2.961 0.00 0.00 -0.045 A ATOM 45 CD2 PHE A 3 8.661 0.627 -3.373 0.00 0.00 +0.004 A ATOM 46 CE2 PHE A 3 9.382 1.594 -2.675 0.00 0.00 +0.000 A ATOM 47 CZ PHE A 3 10.140 1.237 -1.562 0.00 0.00 +0.000 A ATOM 48 CE1 PHE A 3 10.179 -0.093 -1.146 0.00 0.00 +0.000 A ATOM 49 CD1 PHE A 3 9.459 -1.068 -1.841 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 22 43 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 50 ATOM 50 CB GLU A 5 2.708 3.523 -0.999 0.00 0.00 +0.043 C BRANCH 50 51 ATOM 51 CG GLU A 5 2.097 4.749 -0.321 0.00 0.00 +0.123 C BRANCH 51 52 ATOM 52 CD GLU A 5 2.384 6.014 -1.092 0.00 0.00 +0.305 C ATOM 53 OE1 GLU A 5 2.630 6.071 -2.286 0.00 0.00 -0.251 OA BRANCH 52 54 ATOM 54 OE2 GLU A 5 2.272 7.125 -0.330 0.00 0.00 -0.481 OA ATOM 55 HE2 GLU A 5 2.051 6.958 0.604 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 11 50 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 56 ATOM 56 CB TYR A 6 -1.965 2.952 -2.464 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 CG TYR A 6 -1.238 3.052 -3.793 0.00 0.00 -0.045 A ATOM 58 CD2 TYR A 6 -0.339 4.107 -4.028 0.00 0.00 +0.007 A ATOM 59 CE2 TYR A 6 0.424 4.135 -5.194 0.00 0.00 +0.045 A ATOM 60 CZ TYR A 6 0.291 3.118 -6.127 0.00 0.00 +0.117 A ATOM 61 CE1 TYR A 6 -0.617 2.084 -5.930 0.00 0.00 +0.045 A ATOM 62 CD1 TYR A 6 -1.389 2.059 -4.768 0.00 0.00 +0.007 A BRANCH 60 63 ATOM 63 OH TYR A 6 1.083 3.158 -7.236 0.00 0.00 -0.507 OA ATOM 64 HH TYR A 6 1.061 2.286 -7.666 0.00 0.00 +0.292 HD ENDBRANCH 60 63 ENDBRANCH 56 57 ENDBRANCH 6 56 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 67 ATOM 65 N ASN A 8 -5.649 0.527 -1.023 0.00 0.00 -0.302 N ATOM 66 H ASN A 8 -5.792 -0.073 -0.210 0.00 0.00 +0.150 HD ATOM 67 C TRP A 7 -4.814 0.040 -2.020 0.00 0.00 +0.234 C ATOM 68 O TRP A 7 -4.882 0.458 -3.174 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 CA ASN A 8 -6.864 1.260 -1.394 0.00 0.00 +0.168 C BRANCH 69 72 ATOM 70 N LEU A 9 -6.750 2.964 0.485 0.00 0.00 -0.302 N ATOM 71 H LEU A 9 -7.275 3.281 1.295 0.00 0.00 +0.150 HD ATOM 72 C ASN A 8 -7.484 2.064 -0.230 0.00 0.00 +0.234 C ATOM 73 O ASN A 8 -8.695 2.016 0.013 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 CA LEU A 9 -5.300 3.153 0.550 0.00 0.00 +0.159 C BRANCH 74 75 ATOM 75 C LEU A 9 -4.747 2.214 1.654 0.00 0.00 +0.234 C ATOM 76 N LEU A 10 -3.377 2.205 1.812 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -2.829 2.994 1.482 0.00 0.00 +0.150 HD ATOM 78 O LEU A 9 -5.480 1.476 2.310 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 CA LEU A 10 -2.744 1.476 2.930 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 C LEU A 10 -1.310 2.056 3.076 0.00 0.00 +0.234 C ATOM 81 N HIS A 11 -0.478 1.340 3.897 0.00 0.00 -0.302 N ATOM 82 H HIS A 11 -0.900 0.754 4.609 0.00 0.00 +0.150 HD ATOM 83 O LEU A 10 -0.972 3.095 2.502 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 CA HIS A 11 0.930 1.658 4.124 0.00 0.00 +0.165 C BRANCH 84 85 ATOM 85 C HIS A 11 1.107 2.328 5.505 0.00 0.00 +0.237 C ATOM 86 N PRO A 12 2.258 3.062 5.733 0.00 0.00 -0.286 N ATOM 87 CA PRO A 12 3.050 3.769 4.718 0.00 0.00 +0.184 C ATOM 88 CB PRO A 12 3.750 4.892 5.492 0.00 0.00 +0.035 C ATOM 89 CG PRO A 12 3.837 4.339 6.911 0.00 0.00 +0.021 C ATOM 90 CD PRO A 12 2.521 3.598 7.056 0.00 0.00 +0.109 C ATOM 91 O HIS A 11 0.281 2.146 6.405 0.00 0.00 -0.274 OA BRANCH 87 92 ATOM 92 C PRO A 12 4.105 2.910 4.013 0.00 0.00 +0.325 C ATOM 93 O PRO A 12 4.997 2.249 4.506 0.00 0.00 -0.249 OA BRANCH 92 94 ATOM 94 OXT PRO A 12 3.981 3.002 2.667 0.00 0.00 -0.479 OA ATOM 95 HXT PRO A 12 4.579 2.313 2.272 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 87 92 ENDBRANCH 84 85 BRANCH 84 96 ATOM 96 CB HIS A 11 1.810 0.394 4.036 0.00 0.00 +0.086 C BRANCH 96 97 ATOM 97 CG HIS A 11 1.249 -0.826 4.699 0.00 0.00 +0.038 A ATOM 98 ND1 HIS A 11 1.157 -2.036 4.049 0.00 0.00 -0.348 N ATOM 99 HD1 HIS A 11 1.435 -2.228 3.096 0.00 0.00 +0.166 HD ATOM 100 CE1 HIS A 11 0.636 -2.943 4.922 0.00 0.00 +0.196 A ATOM 101 NE2 HIS A 11 0.385 -2.396 6.089 0.00 0.00 -0.244 NA ATOM 102 CD2 HIS A 11 0.778 -1.087 5.970 0.00 0.00 +0.133 A ENDBRANCH 96 97 ENDBRANCH 84 96 ENDBRANCH 81 84 ENDBRANCH 79 80 BRANCH 79 103 ATOM 103 CB LEU A 10 -2.753 -0.042 2.666 0.00 0.00 +0.034 C BRANCH 103 104 ATOM 104 CG LEU A 10 -3.074 -0.920 3.897 0.00 0.00 -0.015 C ATOM 105 CD2 LEU A 10 -2.877 -2.399 3.538 0.00 0.00 +0.007 C ATOM 106 CD1 LEU A 10 -4.502 -0.721 4.405 0.00 0.00 +0.007 C ENDBRANCH 103 104 ENDBRANCH 79 103 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 107 ATOM 107 CB LEU A 9 -4.975 4.626 0.879 0.00 0.00 +0.034 C BRANCH 107 109 ATOM 108 CD1 LEU A 9 -4.497 6.955 0.082 0.00 0.00 +0.007 C ATOM 109 CG LEU A 9 -5.039 5.584 -0.330 0.00 0.00 -0.015 C ATOM 110 CD2 LEU A 9 -6.450 5.747 -0.900 0.00 0.00 +0.007 C ENDBRANCH 107 109 ENDBRANCH 74 107 ENDBRANCH 70 74 ENDBRANCH 69 72 BRANCH 69 111 ATOM 111 CB ASN A 8 -7.931 0.324 -1.996 0.00 0.00 +0.127 C BRANCH 111 112 ATOM 112 CG ASN A 8 -8.289 -0.790 -1.031 0.00 0.00 +0.213 C ATOM 113 OD1 ASN A 8 -7.476 -1.332 -0.288 0.00 0.00 -0.276 OA ATOM 114 ND2 ASN A 8 -9.576 -1.236 -1.115 0.00 0.00 -0.329 N ATOM 115 HD21 ASN A 8 -10.308 -0.552 -1.274 0.00 0.00 +0.145 HD ATOM 116 HD22 ASN A 8 -9.821 -1.939 -0.423 0.00 0.00 +0.145 HD ENDBRANCH 111 112 ENDBRANCH 69 111 ENDBRANCH 65 69 ENDBRANCH 1 67 BRANCH 1 117 ATOM 117 CB TRP A 7 -4.112 -1.969 -0.585 0.00 0.00 +0.069 C BRANCH 117 118 ATOM 118 CG TRP A 7 -3.097 -3.030 -0.272 0.00 0.00 -0.020 A ATOM 119 CD2 TRP A 7 -3.403 -4.370 0.153 0.00 0.00 +0.003 A ATOM 120 CE2 TRP A 7 -2.197 -5.038 0.351 0.00 0.00 +0.047 A ATOM 121 CZ2 TRP A 7 -2.126 -6.374 0.768 0.00 0.00 +0.026 A ATOM 122 CH2 TRP A 7 -3.330 -7.047 0.989 0.00 0.00 +0.002 A ATOM 123 CZ3 TRP A 7 -4.554 -6.406 0.809 0.00 0.00 +0.001 A ATOM 124 NE1 TRP A 7 -1.192 -4.147 0.071 0.00 0.00 -0.360 N ATOM 125 HE1 TRP A 7 -0.207 -4.370 0.087 0.00 0.00 +0.165 HD ATOM 126 CE3 TRP A 7 -4.605 -5.071 0.393 0.00 0.00 +0.010 A ATOM 127 CD1 TRP A 7 -1.720 -2.936 -0.291 0.00 0.00 +0.087 A ENDBRANCH 117 118 ENDBRANCH 1 117 TORSDOF 47