REMARK Name = BDB050222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 7 0.853 0.222 -4.524 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 7 0.862 1.537 -3.866 0.00 0.00 -0.302 N ATOM 3 H TRP A 7 -0.015 2.056 -3.876 0.00 0.00 +0.150 HD ATOM 4 C TYR A 6 2.038 2.221 -3.620 0.00 0.00 +0.234 C ATOM 5 O TYR A 6 3.117 1.641 -3.561 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA TYR A 6 1.859 3.713 -3.284 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N TYR A 6 0.663 4.223 -3.979 0.00 0.00 -0.302 N ATOM 8 H TYR A 6 0.446 3.780 -4.870 0.00 0.00 +0.150 HD ATOM 9 C GLU A 5 0.336 5.570 -3.927 0.00 0.00 +0.234 C ATOM 10 O GLU A 5 1.060 6.405 -3.390 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA GLU A 5 -0.957 5.940 -4.681 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N GLU A 5 -1.900 4.829 -4.574 0.00 0.00 -0.302 N ATOM 13 H GLU A 5 -1.580 3.963 -4.151 0.00 0.00 +0.150 HD ATOM 14 C ALA A 4 -3.088 4.785 -5.273 0.00 0.00 +0.234 C ATOM 15 O ALA A 4 -3.445 5.703 -6.006 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ALA A 4 -3.852 3.446 -5.110 0.00 0.00 +0.156 C ATOM 17 CB ALA A 4 -5.229 3.518 -5.755 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 18 N ALA A 4 -3.965 3.033 -3.708 0.00 0.00 -0.303 N ATOM 19 H ALA A 4 -4.839 3.210 -3.224 0.00 0.00 +0.149 HD ATOM 20 C PHE A 3 -2.963 2.375 -3.033 0.00 0.00 +0.234 C ATOM 21 O PHE A 3 -1.849 2.190 -3.531 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 CA PHE A 3 -3.324 1.885 -1.620 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 N PHE A 3 -2.999 0.457 -1.580 0.00 0.00 -0.302 N ATOM 24 H PHE A 3 -2.058 0.210 -1.859 0.00 0.00 +0.150 HD ATOM 25 C SER A 2 -3.988 -0.489 -1.756 0.00 0.00 +0.236 C ATOM 26 O SER A 2 -5.180 -0.189 -1.806 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA SER A 2 -3.527 -1.953 -1.695 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 N SER A 2 -2.234 -2.140 -2.373 0.00 0.00 -0.301 N ATOM 29 H SER A 2 -1.437 -1.731 -1.905 0.00 0.00 +0.150 HD ATOM 30 C THR A 1 -1.841 -3.243 -3.070 0.00 0.00 +0.233 C ATOM 31 O THR A 1 -0.651 -3.554 -2.972 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 CA THR A 1 -2.776 -4.077 -3.963 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N THR A 1 -3.860 -4.705 -3.186 0.00 0.00 -0.318 NA ATOM 34 H1 THR A 1 -3.462 -5.178 -2.371 0.00 0.00 +0.119 HD ATOM 35 H2 THR A 1 -4.291 -5.439 -3.747 0.00 0.00 +0.119 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 CB THR A 1 -3.237 -3.341 -5.247 0.00 0.00 +0.137 C ATOM 37 CG2 THR A 1 -4.147 -2.139 -5.048 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 OG1 THR A 1 -2.115 -2.908 -6.026 0.00 0.00 -0.390 OA ATOM 39 HG1 THR A 1 -1.602 -3.698 -6.276 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 -3.401 -2.340 -0.207 0.00 0.00 +0.187 C BRANCH 40 41 ATOM 41 OG SER A 2 -2.994 -3.700 -0.039 0.00 0.00 -0.393 OA ATOM 42 H SER A 2 -2.113 -3.793 -0.448 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 -2.499 2.652 -0.577 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 CG PHE A 3 -3.028 4.042 -0.312 0.00 0.00 -0.045 A ATOM 45 CD2 PHE A 3 -4.293 4.229 0.263 0.00 0.00 +0.004 A ATOM 46 CE2 PHE A 3 -4.783 5.513 0.504 0.00 0.00 +0.000 A ATOM 47 CZ PHE A 3 -4.007 6.625 0.184 0.00 0.00 +0.000 A ATOM 48 CE1 PHE A 3 -2.744 6.453 -0.378 0.00 0.00 +0.000 A ATOM 49 CD1 PHE A 3 -2.256 5.169 -0.624 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 -1.571 7.232 -4.121 0.00 0.00 +0.043 C BRANCH 50 51 ATOM 51 CG GLU A 5 -1.238 8.435 -4.997 0.00 0.00 +0.123 C BRANCH 51 52 ATOM 52 CD GLU A 5 -2.179 9.568 -4.686 0.00 0.00 +0.305 C ATOM 53 OE1 GLU A 5 -1.921 10.500 -3.941 0.00 0.00 -0.251 OA BRANCH 52 54 ATOM 54 OE2 GLU A 5 -3.375 9.442 -5.303 0.00 0.00 -0.481 OA ATOM 55 HE2 GLU A 5 -3.476 8.625 -5.834 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 1.757 3.869 -1.753 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 CG TYR A 6 3.103 4.121 -1.116 0.00 0.00 -0.045 A ATOM 58 CD2 TYR A 6 3.868 3.069 -0.597 0.00 0.00 +0.007 A ATOM 59 CE2 TYR A 6 5.130 3.315 -0.048 0.00 0.00 +0.045 A ATOM 60 CZ TYR A 6 5.633 4.614 -0.030 0.00 0.00 +0.117 A ATOM 61 CE1 TYR A 6 4.887 5.668 -0.540 0.00 0.00 +0.045 A ATOM 62 CD1 TYR A 6 3.627 5.425 -1.086 0.00 0.00 +0.007 A BRANCH 60 63 ATOM 63 OH TYR A 6 6.869 4.892 0.475 0.00 0.00 -0.507 OA ATOM 64 HH TYR A 6 7.259 4.069 0.811 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 0.940 -0.585 -2.237 0.00 0.00 -0.302 N ATOM 66 H ASN A 8 0.769 0.399 -2.038 0.00 0.00 +0.150 HD ATOM 67 C TRP A 7 1.296 -0.879 -3.536 0.00 0.00 +0.234 C ATOM 68 O TRP A 7 1.789 -1.950 -3.868 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 CA ASN A 8 1.228 -1.450 -1.101 0.00 0.00 +0.168 C BRANCH 69 72 ATOM 70 N LEU A 9 0.653 -1.425 1.291 0.00 0.00 -0.302 N ATOM 71 H LEU A 9 1.226 -2.275 1.321 0.00 0.00 +0.150 HD ATOM 72 C ASN A 8 0.609 -0.725 0.114 0.00 0.00 +0.234 C ATOM 73 O ASN A 8 0.096 0.393 0.020 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 CA LEU A 9 0.418 -0.775 2.587 0.00 0.00 +0.159 C BRANCH 74 75 ATOM 75 C LEU A 9 1.535 -1.312 3.509 0.00 0.00 +0.234 C ATOM 76 N LEU A 10 1.425 -1.079 4.857 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 0.522 -0.826 5.241 0.00 0.00 +0.150 HD ATOM 78 O LEU A 9 2.505 -1.927 3.054 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 CA LEU A 10 2.387 -1.676 5.802 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 C LEU A 10 1.994 -3.158 6.078 0.00 0.00 +0.234 C ATOM 81 N TYR A 11 1.861 -3.911 4.928 0.00 0.00 -0.302 N ATOM 82 H TYR A 11 2.191 -3.475 4.070 0.00 0.00 +0.150 HD ATOM 83 O LEU A 10 1.884 -3.629 7.205 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 CA TYR A 11 1.631 -5.355 4.880 0.00 0.00 +0.163 C BRANCH 84 85 ATOM 85 C TYR A 11 2.916 -6.159 5.184 0.00 0.00 +0.237 C ATOM 86 N PRO A 12 4.073 -5.803 4.506 0.00 0.00 -0.286 N ATOM 87 CA PRO A 12 5.327 -6.517 4.776 0.00 0.00 +0.184 C ATOM 88 CB PRO A 12 6.286 -6.018 3.688 0.00 0.00 +0.035 C ATOM 89 CG PRO A 12 5.359 -5.576 2.564 0.00 0.00 +0.021 C ATOM 90 CD PRO A 12 4.181 -4.979 3.316 0.00 0.00 +0.109 C ATOM 91 O TYR A 11 2.900 -7.152 5.916 0.00 0.00 -0.274 OA BRANCH 87 92 ATOM 92 C PRO A 12 5.937 -6.227 6.149 0.00 0.00 +0.325 C ATOM 93 O PRO A 12 6.943 -6.758 6.604 0.00 0.00 -0.249 OA BRANCH 92 94 ATOM 94 OXT PRO A 12 5.321 -5.255 6.851 0.00 0.00 -0.479 OA ATOM 95 HXT PRO A 12 5.789 -5.231 7.710 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 87 92 ENDBRANCH 84 85 BRANCH 84 96 ATOM 96 CB TYR A 11 0.427 -5.844 5.708 0.00 0.00 +0.067 C BRANCH 96 97 ATOM 97 CG TYR A 11 -0.879 -5.220 5.260 0.00 0.00 -0.045 A ATOM 98 CD2 TYR A 11 -1.479 -4.205 6.018 0.00 0.00 +0.007 A ATOM 99 CE2 TYR A 11 -2.664 -3.610 5.585 0.00 0.00 +0.045 A ATOM 100 CZ TYR A 11 -3.243 -4.021 4.390 0.00 0.00 +0.117 A ATOM 101 CE1 TYR A 11 -2.664 -5.026 3.623 0.00 0.00 +0.045 A ATOM 102 CD1 TYR A 11 -1.487 -5.629 4.062 0.00 0.00 +0.007 A BRANCH 100 103 ATOM 103 OH TYR A 11 -4.396 -3.406 3.993 0.00 0.00 -0.507 OA ATOM 104 HH TYR A 11 -4.721 -3.862 3.200 0.00 0.00 +0.292 HD ENDBRANCH 100 103 ENDBRANCH 96 97 ENDBRANCH 84 96 ENDBRANCH 81 84 ENDBRANCH 79 80 BRANCH 79 105 ATOM 105 CB LEU A 10 2.439 -0.827 7.078 0.00 0.00 +0.034 C BRANCH 105 106 ATOM 106 CG LEU A 10 3.699 -1.051 7.938 0.00 0.00 -0.015 C ATOM 107 CD2 LEU A 10 4.964 -0.522 7.261 0.00 0.00 +0.007 C ATOM 108 CD1 LEU A 10 3.522 -0.366 9.297 0.00 0.00 +0.007 C ENDBRANCH 105 106 ENDBRANCH 79 105 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 109 ATOM 109 CB LEU A 9 -1.010 -1.051 3.077 0.00 0.00 +0.034 C BRANCH 109 111 ATOM 110 CD1 LEU A 9 -1.333 1.140 4.356 0.00 0.00 +0.007 C ATOM 111 CG LEU A 9 -1.854 0.235 3.236 0.00 0.00 -0.015 C ATOM 112 CD2 LEU A 9 -3.314 -0.120 3.514 0.00 0.00 +0.007 C ENDBRANCH 109 111 ENDBRANCH 74 109 ENDBRANCH 70 74 ENDBRANCH 69 72 BRANCH 69 113 ATOM 113 CB ASN A 8 2.720 -1.694 -0.892 0.00 0.00 +0.127 C BRANCH 113 114 ATOM 114 CG ASN A 8 2.880 -3.145 -0.513 0.00 0.00 +0.213 C ATOM 115 OD1 ASN A 8 2.396 -3.617 0.512 0.00 0.00 -0.276 OA ATOM 116 ND2 ASN A 8 3.571 -3.911 -1.400 0.00 0.00 -0.329 N ATOM 117 HD21 ASN A 8 3.587 -3.638 -2.380 0.00 0.00 +0.145 HD ATOM 118 HD22 ASN A 8 3.550 -4.910 -1.235 0.00 0.00 +0.145 HD ENDBRANCH 113 114 ENDBRANCH 69 113 ENDBRANCH 65 69 ENDBRANCH 1 67 BRANCH 1 119 ATOM 119 CB TRP A 7 1.633 0.150 -5.849 0.00 0.00 +0.069 C BRANCH 119 120 ATOM 120 CG TRP A 7 1.546 1.399 -6.683 0.00 0.00 -0.020 A ATOM 121 CD2 TRP A 7 0.390 1.972 -7.302 0.00 0.00 +0.003 A ATOM 122 CE2 TRP A 7 0.795 3.158 -7.918 0.00 0.00 +0.047 A ATOM 123 CZ2 TRP A 7 -0.088 4.000 -8.605 0.00 0.00 +0.026 A ATOM 124 CH2 TRP A 7 -1.428 3.612 -8.678 0.00 0.00 +0.002 A ATOM 125 CZ3 TRP A 7 -1.860 2.426 -8.091 0.00 0.00 +0.001 A ATOM 126 NE1 TRP A 7 2.152 3.275 -7.727 0.00 0.00 -0.360 N ATOM 127 HE1 TRP A 7 2.727 4.024 -8.093 0.00 0.00 +0.165 HD ATOM 128 CE3 TRP A 7 -0.968 1.604 -7.390 0.00 0.00 +0.010 A ATOM 129 CD1 TRP A 7 2.609 2.232 -6.977 0.00 0.00 +0.087 A ENDBRANCH 119 120 ENDBRANCH 1 119 TORSDOF 48