REMARK Name = BDB050219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N TRP A 7 -2.376 -1.621 -3.128 0.00 0.00 -0.302 N ATOM 2 H TRP A 7 -1.873 -2.454 -3.408 0.00 0.00 +0.150 HD ATOM 3 C TYR A 6 -1.872 -0.962 -2.030 0.00 0.00 +0.234 C ATOM 4 O TYR A 6 -2.613 -0.300 -1.294 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 CA TYR A 6 -0.349 -1.025 -1.773 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N TYR A 6 -0.177 -1.323 -0.353 0.00 0.00 -0.302 N ATOM 7 H TYR A 6 -0.357 -2.278 -0.063 0.00 0.00 +0.150 HD ATOM 8 C GLU A 5 0.293 -0.420 0.566 0.00 0.00 +0.234 C ATOM 9 O GLU A 5 0.404 0.786 0.342 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 CA GLU A 5 0.681 -1.072 1.907 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 N GLU A 5 1.831 -0.398 2.485 0.00 0.00 -0.302 N ATOM 12 H GLU A 5 2.131 0.473 2.050 0.00 0.00 +0.150 HD ATOM 13 C ALA A 4 2.694 -1.062 3.324 0.00 0.00 +0.234 C ATOM 14 O ALA A 4 2.457 -2.193 3.745 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 CA ALA A 4 3.914 -0.263 3.809 0.00 0.00 +0.156 C ATOM 16 CB ALA A 4 3.499 0.584 5.006 0.00 0.00 +0.038 C BRANCH 15 17 ATOM 17 N ALA A 4 4.403 0.593 2.735 0.00 0.00 -0.303 N ATOM 18 H ALA A 4 4.041 1.540 2.702 0.00 0.00 +0.149 HD ATOM 19 C PHE A 3 5.325 0.406 1.752 0.00 0.00 +0.234 C ATOM 20 O PHE A 3 5.569 1.434 1.107 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PHE A 3 6.184 -0.891 1.591 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N PHE A 3 5.575 -2.200 1.905 0.00 0.00 -0.302 N ATOM 23 H PHE A 3 4.740 -2.220 2.470 0.00 0.00 +0.150 HD ATOM 24 C SER A 2 6.425 -3.281 2.142 0.00 0.00 +0.236 C ATOM 25 O SER A 2 7.429 -3.491 1.464 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 CA SER A 2 6.170 -4.007 3.479 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 N SER A 2 4.769 -4.232 3.829 0.00 0.00 -0.301 N ATOM 28 H SER A 2 4.498 -4.084 4.802 0.00 0.00 +0.150 HD ATOM 29 C THR A 1 3.981 -5.177 3.204 0.00 0.00 +0.233 C ATOM 30 O THR A 1 4.225 -5.620 2.082 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 CA THR A 1 2.844 -5.694 4.118 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N THR A 1 2.518 -4.664 5.148 0.00 0.00 -0.318 NA ATOM 33 H1 THR A 1 2.218 -3.808 4.647 0.00 0.00 +0.119 HD ATOM 34 H2 THR A 1 1.645 -4.992 5.584 0.00 0.00 +0.119 HD ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 CB THR A 1 1.606 -6.147 3.314 0.00 0.00 +0.137 C ATOM 36 CG2 THR A 1 1.762 -7.580 2.802 0.00 0.00 +0.040 C BRANCH 35 37 ATOM 37 OG1 THR A 1 0.441 -6.086 4.161 0.00 0.00 -0.390 OA ATOM 38 HG1 THR A 1 -0.205 -6.735 3.834 0.00 0.00 +0.210 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 CB SER A 2 7.050 -5.252 3.660 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 OG SER A 2 7.239 -5.498 5.060 0.00 0.00 -0.393 OA ATOM 41 H SER A 2 6.620 -6.202 5.334 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 42 ATOM 42 CB PHE A 3 6.963 -0.833 0.248 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 CG PHE A 3 6.145 -0.937 -1.021 0.00 0.00 -0.045 A ATOM 44 CD2 PHE A 3 5.818 0.223 -1.744 0.00 0.00 +0.004 A ATOM 45 CE2 PHE A 3 5.122 0.140 -2.952 0.00 0.00 +0.000 A ATOM 46 CZ PHE A 3 4.747 -1.103 -3.451 0.00 0.00 +0.000 A ATOM 47 CE1 PHE A 3 5.072 -2.265 -2.747 0.00 0.00 +0.000 A ATOM 48 CD1 PHE A 3 5.763 -2.179 -1.533 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 21 42 ENDBRANCH 19 21 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 49 ATOM 49 CB GLU A 5 -0.511 -1.169 2.864 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 CG GLU A 5 -1.042 0.186 3.322 0.00 0.00 +0.123 C BRANCH 50 51 ATOM 51 CD GLU A 5 -2.056 0.020 4.418 0.00 0.00 +0.305 C ATOM 52 OE1 GLU A 5 -1.988 0.499 5.536 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 OE2 GLU A 5 -3.118 -0.716 4.044 0.00 0.00 -0.481 OA ATOM 54 HE2 GLU A 5 -3.711 -0.711 4.822 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 10 49 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 55 ATOM 55 CB TYR A 6 0.541 -1.897 -2.689 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 CG TYR A 6 1.093 -3.150 -2.042 0.00 0.00 -0.045 A ATOM 57 CD2 TYR A 6 0.559 -4.418 -2.293 0.00 0.00 +0.007 A ATOM 58 CE2 TYR A 6 1.087 -5.535 -1.638 0.00 0.00 +0.045 A ATOM 59 CZ TYR A 6 2.133 -5.387 -0.734 0.00 0.00 +0.117 A ATOM 60 CE1 TYR A 6 2.679 -4.138 -0.481 0.00 0.00 +0.045 A ATOM 61 CD1 TYR A 6 2.166 -3.027 -1.142 0.00 0.00 +0.007 A BRANCH 59 62 ATOM 62 OH TYR A 6 2.623 -6.496 -0.109 0.00 0.00 -0.507 OA ATOM 63 HH TYR A 6 3.389 -6.222 0.445 0.00 0.00 +0.292 HD ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 5 55 ENDBRANCH 3 5 BRANCH 1 64 ATOM 64 CA TRP A 7 -3.828 -1.727 -3.344 0.00 0.00 +0.163 C BRANCH 64 67 ATOM 65 N ASN A 8 -3.985 0.471 -4.603 0.00 0.00 -0.302 N ATOM 66 H ASN A 8 -4.573 1.282 -4.771 0.00 0.00 +0.150 HD ATOM 67 C TRP A 7 -4.524 -0.382 -3.676 0.00 0.00 +0.234 C ATOM 68 O TRP A 7 -5.646 -0.088 -3.249 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 CA ASN A 8 -2.728 0.353 -5.362 0.00 0.00 +0.168 C BRANCH 69 72 ATOM 70 N LEU A 9 -1.935 2.020 -3.733 0.00 0.00 -0.302 N ATOM 71 H LEU A 9 -2.918 2.073 -3.476 0.00 0.00 +0.150 HD ATOM 72 C ASN A 8 -1.578 0.963 -4.532 0.00 0.00 +0.234 C ATOM 73 O ASN A 8 -0.410 0.608 -4.697 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 CA LEU A 9 -0.984 2.738 -2.881 0.00 0.00 +0.159 C BRANCH 74 75 ATOM 75 C LEU A 9 -1.853 3.645 -1.994 0.00 0.00 +0.234 C ATOM 76 N LEU A 10 -1.893 3.325 -0.653 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -1.364 2.522 -0.318 0.00 0.00 +0.150 HD ATOM 78 O LEU A 9 -2.521 4.566 -2.462 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 CA LEU A 10 -2.886 3.930 0.256 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 C LEU A 10 -2.393 5.252 0.909 0.00 0.00 +0.234 C ATOM 81 N THR A 11 -1.385 5.888 0.232 0.00 0.00 -0.300 N ATOM 82 H THR A 11 -1.136 5.500 -0.666 0.00 0.00 +0.150 HD ATOM 83 O LEU A 10 -2.952 5.755 1.881 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 CA THR A 11 -0.836 7.198 0.576 0.00 0.00 +0.187 C BRANCH 84 85 ATOM 85 C THR A 11 -1.774 8.431 0.429 0.00 0.00 +0.239 C ATOM 86 N PRO A 12 -2.731 8.441 -0.567 0.00 0.00 -0.286 N ATOM 87 CA PRO A 12 -3.641 9.584 -0.715 0.00 0.00 +0.184 C ATOM 88 CB PRO A 12 -4.344 9.344 -2.059 0.00 0.00 +0.035 C ATOM 89 CG PRO A 12 -3.390 8.434 -2.817 0.00 0.00 +0.021 C ATOM 90 CD PRO A 12 -2.816 7.559 -1.716 0.00 0.00 +0.109 C ATOM 91 O THR A 11 -1.554 9.455 1.087 0.00 0.00 -0.273 OA BRANCH 87 92 ATOM 92 C PRO A 12 -4.703 9.717 0.384 0.00 0.00 +0.325 C ATOM 93 O PRO A 12 -5.582 10.568 0.407 0.00 0.00 -0.249 OA BRANCH 92 94 ATOM 94 OXT PRO A 12 -4.635 8.788 1.353 0.00 0.00 -0.479 OA ATOM 95 HXT PRO A 12 -5.359 8.998 1.978 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 87 92 ENDBRANCH 84 85 BRANCH 84 96 ATOM 96 CB THR A 11 -0.008 7.223 1.890 0.00 0.00 +0.141 C ATOM 97 CG2 THR A 11 -0.779 7.251 3.205 0.00 0.00 +0.040 C BRANCH 96 98 ATOM 98 OG1 THR A 11 0.889 8.348 1.877 0.00 0.00 -0.390 OA ATOM 99 HG1 THR A 11 0.325 9.149 1.882 0.00 0.00 +0.210 HD ENDBRANCH 96 98 ENDBRANCH 84 96 ENDBRANCH 81 84 ENDBRANCH 79 80 BRANCH 79 100 ATOM 100 CB LEU A 10 -3.298 2.907 1.334 0.00 0.00 +0.034 C BRANCH 100 101 ATOM 101 CG LEU A 10 -4.679 3.148 1.983 0.00 0.00 -0.015 C ATOM 102 CD2 LEU A 10 -4.864 2.206 3.174 0.00 0.00 +0.007 C ATOM 103 CD1 LEU A 10 -5.829 2.952 0.992 0.00 0.00 +0.007 C ENDBRANCH 100 101 ENDBRANCH 79 100 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 104 ATOM 104 CB LEU A 9 0.005 3.575 -3.724 0.00 0.00 +0.034 C BRANCH 104 106 ATOM 105 CD1 LEU A 9 2.187 2.501 -2.952 0.00 0.00 +0.007 C ATOM 106 CG LEU A 9 1.399 3.803 -3.107 0.00 0.00 -0.015 C ATOM 107 CD2 LEU A 9 1.352 4.560 -1.779 0.00 0.00 +0.007 C ENDBRANCH 104 106 ENDBRANCH 74 104 ENDBRANCH 70 74 ENDBRANCH 69 72 BRANCH 69 108 ATOM 108 CB ASN A 8 -2.821 1.123 -6.681 0.00 0.00 +0.127 C BRANCH 108 109 ATOM 109 CG ASN A 8 -1.887 0.573 -7.733 0.00 0.00 +0.213 C ATOM 110 OD1 ASN A 8 -2.308 0.086 -8.779 0.00 0.00 -0.276 OA ATOM 111 ND2 ASN A 8 -0.550 0.684 -7.500 0.00 0.00 -0.329 N ATOM 112 HD21 ASN A 8 -0.174 0.763 -6.559 0.00 0.00 +0.145 HD ATOM 113 HD22 ASN A 8 0.049 0.229 -8.182 0.00 0.00 +0.145 HD ENDBRANCH 108 109 ENDBRANCH 69 108 ENDBRANCH 65 69 ENDBRANCH 64 67 BRANCH 64 114 ATOM 114 CB TRP A 7 -4.558 -2.489 -2.215 0.00 0.00 +0.069 C BRANCH 114 115 ATOM 115 CG TRP A 7 -3.902 -3.810 -1.915 0.00 0.00 -0.020 A ATOM 116 CD2 TRP A 7 -3.898 -4.972 -2.752 0.00 0.00 +0.003 A ATOM 117 CE2 TRP A 7 -3.108 -5.935 -2.123 0.00 0.00 +0.047 A ATOM 118 CZ2 TRP A 7 -2.864 -7.196 -2.682 0.00 0.00 +0.026 A ATOM 119 CH2 TRP A 7 -3.443 -7.476 -3.924 0.00 0.00 +0.002 A ATOM 120 CZ3 TRP A 7 -4.250 -6.542 -4.567 0.00 0.00 +0.001 A ATOM 121 NE1 TRP A 7 -2.688 -5.401 -0.927 0.00 0.00 -0.360 N ATOM 122 HE1 TRP A 7 -2.092 -5.880 -0.267 0.00 0.00 +0.165 HD ATOM 123 CE3 TRP A 7 -4.487 -5.288 -3.992 0.00 0.00 +0.010 A ATOM 124 CD1 TRP A 7 -3.135 -4.112 -0.806 0.00 0.00 +0.087 A ENDBRANCH 114 115 ENDBRANCH 64 114 ENDBRANCH 1 64 TORSDOF 47