REMARK Name = BDB050220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 7 -3.853 4.854 1.931 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 7 -2.470 4.495 2.262 0.00 0.00 -0.302 N ATOM 3 H TRP A 7 -2.359 3.811 3.004 0.00 0.00 +0.150 HD ATOM 4 C TYR A 6 -1.387 5.290 1.955 0.00 0.00 +0.234 C ATOM 5 O TYR A 6 -1.483 6.313 1.280 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA TYR A 6 -0.042 4.711 2.444 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N TYR A 6 0.899 4.596 1.325 0.00 0.00 -0.302 N ATOM 8 H TYR A 6 1.531 5.380 1.182 0.00 0.00 +0.150 HD ATOM 9 C GLU A 5 0.695 3.700 0.295 0.00 0.00 +0.234 C ATOM 10 O GLU A 5 -0.332 3.015 0.235 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA GLU A 5 1.858 3.567 -0.733 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N GLU A 5 1.548 2.593 -1.791 0.00 0.00 -0.302 N ATOM 13 H GLU A 5 0.618 2.611 -2.207 0.00 0.00 +0.150 HD ATOM 14 C ALA A 4 2.494 1.679 -2.220 0.00 0.00 +0.234 C ATOM 15 O ALA A 4 3.606 1.609 -1.690 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ALA A 4 2.159 0.855 -3.491 0.00 0.00 +0.156 C ATOM 17 CB ALA A 4 0.706 0.426 -3.640 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 18 N ALA A 4 3.092 -0.265 -3.656 0.00 0.00 -0.303 N ATOM 19 H ALA A 4 4.033 -0.006 -3.935 0.00 0.00 +0.149 HD ATOM 20 C PHE A 3 2.968 -1.471 -2.991 0.00 0.00 +0.234 C ATOM 21 O PHE A 3 2.116 -1.643 -2.115 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 CA PHE A 3 4.038 -2.559 -3.327 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 N PHE A 3 3.470 -3.895 -3.089 0.00 0.00 -0.302 N ATOM 24 H PHE A 3 3.955 -4.506 -2.428 0.00 0.00 +0.150 HD ATOM 25 C SER A 2 2.467 -4.415 -3.877 0.00 0.00 +0.236 C ATOM 26 O SER A 2 1.942 -3.772 -4.786 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA SER A 2 2.057 -5.857 -3.550 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 N SER A 2 0.657 -6.028 -3.927 0.00 0.00 -0.301 N ATOM 29 H SER A 2 0.292 -5.508 -4.723 0.00 0.00 +0.150 HD ATOM 30 C THR A 1 -0.128 -7.061 -3.472 0.00 0.00 +0.233 C ATOM 31 O THR A 1 0.286 -7.881 -2.658 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 CA THR A 1 -1.561 -7.030 -4.050 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N THR A 1 -1.478 -6.785 -5.520 0.00 0.00 -0.318 NA ATOM 34 H1 THR A 1 -1.208 -7.695 -5.920 0.00 0.00 +0.119 HD ATOM 35 H2 THR A 1 -2.425 -6.644 -5.868 0.00 0.00 +0.119 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 CB THR A 1 -2.325 -8.329 -3.712 0.00 0.00 +0.137 C ATOM 37 CG2 THR A 1 -3.835 -8.155 -3.841 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 OG1 THR A 1 -1.935 -9.365 -4.630 0.00 0.00 -0.390 OA ATOM 39 HG1 THR A 1 -2.182 -10.212 -4.217 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 2.973 -6.847 -4.277 0.00 0.00 +0.187 C BRANCH 40 41 ATOM 41 OG SER A 2 2.958 -8.138 -3.666 0.00 0.00 -0.393 OA ATOM 42 H SER A 2 2.067 -8.285 -3.285 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 4.664 -2.484 -4.738 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 CG PHE A 3 5.867 -1.573 -4.872 0.00 0.00 -0.045 A ATOM 45 CD2 PHE A 3 5.932 -0.647 -5.922 0.00 0.00 +0.004 A ATOM 46 CE2 PHE A 3 7.049 0.176 -6.081 0.00 0.00 +0.000 A ATOM 47 CZ PHE A 3 8.120 0.073 -5.193 0.00 0.00 +0.000 A ATOM 48 CE1 PHE A 3 8.080 -0.860 -4.162 0.00 0.00 +0.000 A ATOM 49 CD1 PHE A 3 6.966 -1.684 -4.005 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 2.369 4.876 -1.363 0.00 0.00 +0.043 C BRANCH 50 51 ATOM 51 CG GLU A 5 1.292 5.746 -2.018 0.00 0.00 +0.123 C BRANCH 51 52 ATOM 52 CD GLU A 5 0.594 6.581 -0.983 0.00 0.00 +0.305 C ATOM 53 OE1 GLU A 5 1.137 7.103 -0.020 0.00 0.00 -0.251 OA BRANCH 52 54 ATOM 54 OE2 GLU A 5 -0.735 6.615 -1.163 0.00 0.00 -0.481 OA ATOM 55 HE2 GLU A 5 -1.110 6.910 -0.290 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 0.471 5.622 3.569 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 CG TYR A 6 1.639 5.044 4.330 0.00 0.00 -0.045 A ATOM 58 CD2 TYR A 6 1.419 4.113 5.357 0.00 0.00 +0.007 A ATOM 59 CE2 TYR A 6 2.494 3.582 6.068 0.00 0.00 +0.045 A ATOM 60 CZ TYR A 6 3.788 3.979 5.755 0.00 0.00 +0.117 A ATOM 61 CE1 TYR A 6 4.027 4.902 4.741 0.00 0.00 +0.045 A ATOM 62 CD1 TYR A 6 2.951 5.434 4.027 0.00 0.00 +0.007 A BRANCH 60 63 ATOM 63 OH TYR A 6 4.808 3.436 6.479 0.00 0.00 -0.507 OA ATOM 64 HH TYR A 6 5.645 3.819 6.168 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 -3.221 4.112 -0.328 0.00 0.00 -0.302 N ATOM 66 H ASN A 8 -2.336 3.861 0.104 0.00 0.00 +0.150 HD ATOM 67 C TRP A 7 -4.146 4.811 0.415 0.00 0.00 +0.234 C ATOM 68 O TRP A 7 -5.190 5.241 -0.069 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 CA ASN A 8 -3.445 3.747 -1.721 0.00 0.00 +0.168 C BRANCH 69 72 ATOM 70 N LEU A 9 -2.445 1.447 -1.435 0.00 0.00 -0.302 N ATOM 71 H LEU A 9 -1.853 0.745 -1.867 0.00 0.00 +0.150 HD ATOM 72 C ASN A 8 -2.440 2.637 -2.104 0.00 0.00 +0.234 C ATOM 73 O ASN A 8 -1.618 2.763 -3.020 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 CA LEU A 9 -3.221 1.011 -0.262 0.00 0.00 +0.159 C BRANCH 74 75 ATOM 75 C LEU A 9 -2.355 -0.104 0.372 0.00 0.00 +0.234 C ATOM 76 N LEU A 10 -1.116 0.340 0.833 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -0.937 1.322 0.615 0.00 0.00 +0.150 HD ATOM 78 O LEU A 9 -2.717 -1.272 0.438 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 CA LEU A 10 0.048 -0.502 0.577 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 C LEU A 10 0.008 -2.015 0.914 0.00 0.00 +0.234 C ATOM 81 N PHE A 11 0.697 -2.760 -0.025 0.00 0.00 -0.302 N ATOM 82 H PHE A 11 1.139 -2.277 -0.810 0.00 0.00 +0.150 HD ATOM 83 O LEU A 10 -0.504 -2.511 1.912 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 CA PHE A 11 0.577 -4.201 -0.152 0.00 0.00 +0.163 C BRANCH 84 85 ATOM 85 C PHE A 11 1.378 -4.975 0.917 0.00 0.00 +0.237 C ATOM 86 N PRO A 12 2.544 -4.301 1.336 0.00 0.00 -0.286 N ATOM 87 CA PRO A 12 3.801 -5.036 1.207 0.00 0.00 +0.184 C ATOM 88 CB PRO A 12 3.966 -5.782 2.519 0.00 0.00 +0.035 C ATOM 89 CG PRO A 12 3.454 -4.752 3.520 0.00 0.00 +0.021 C ATOM 90 CD PRO A 12 2.454 -3.889 2.736 0.00 0.00 +0.109 C ATOM 91 O PHE A 11 1.220 -6.173 1.164 0.00 0.00 -0.274 OA BRANCH 87 92 ATOM 92 C PRO A 12 3.990 -5.830 -0.088 0.00 0.00 +0.325 C ATOM 93 O PRO A 12 4.650 -5.417 -1.036 0.00 0.00 -0.249 OA BRANCH 92 94 ATOM 94 OXT PRO A 12 3.294 -6.983 -0.166 0.00 0.00 -0.479 OA ATOM 95 HXT PRO A 12 2.587 -7.074 0.520 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 87 92 ENDBRANCH 84 85 BRANCH 84 96 ATOM 96 CB PHE A 11 -0.866 -4.710 -0.305 0.00 0.00 +0.067 C BRANCH 96 97 ATOM 97 CG PHE A 11 -1.710 -4.062 -1.394 0.00 0.00 -0.045 A ATOM 98 CD2 PHE A 11 -3.107 -4.094 -1.266 0.00 0.00 +0.004 A ATOM 99 CE2 PHE A 11 -3.932 -3.521 -2.237 0.00 0.00 +0.000 A ATOM 100 CZ PHE A 11 -3.373 -2.912 -3.358 0.00 0.00 +0.000 A ATOM 101 CE1 PHE A 11 -1.990 -2.884 -3.510 0.00 0.00 +0.000 A ATOM 102 CD1 PHE A 11 -1.167 -3.458 -2.538 0.00 0.00 +0.004 A ENDBRANCH 96 97 ENDBRANCH 84 96 ENDBRANCH 81 84 ENDBRANCH 79 80 BRANCH 79 103 ATOM 103 CB LEU A 10 1.356 0.092 1.137 0.00 0.00 +0.034 C BRANCH 103 104 ATOM 104 CG LEU A 10 1.332 0.678 2.560 0.00 0.00 -0.015 C ATOM 105 CD2 LEU A 10 0.785 -0.265 3.626 0.00 0.00 +0.007 C ATOM 106 CD1 LEU A 10 2.752 1.116 2.936 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 -4.628 0.541 -0.661 0.00 0.00 +0.034 C BRANCH 107 109 ATOM 108 CD1 LEU A 9 -5.406 0.178 1.756 0.00 0.00 +0.007 C ATOM 109 CG LEU A 9 -5.695 0.846 0.413 0.00 0.00 -0.015 C ATOM 110 CD2 LEU A 9 -7.076 0.414 -0.089 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 -3.283 4.949 -2.654 0.00 0.00 +0.127 C BRANCH 111 112 ATOM 112 CG ASN A 8 -3.866 4.652 -4.014 0.00 0.00 +0.213 C ATOM 113 OD1 ASN A 8 -4.658 3.745 -4.250 0.00 0.00 -0.276 OA ATOM 114 ND2 ASN A 8 -3.482 5.518 -4.999 0.00 0.00 -0.329 N ATOM 115 HD21 ASN A 8 -2.691 6.137 -4.889 0.00 0.00 +0.145 HD ATOM 116 HD22 ASN A 8 -3.785 5.294 -5.939 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 -4.358 6.162 2.560 0.00 0.00 +0.069 C BRANCH 117 118 ATOM 118 CG TRP A 7 -4.201 6.178 4.053 0.00 0.00 -0.020 A ATOM 119 CD2 TRP A 7 -3.277 6.965 4.813 0.00 0.00 +0.003 A ATOM 120 CE2 TRP A 7 -3.456 6.636 6.156 0.00 0.00 +0.047 A ATOM 121 CZ2 TRP A 7 -2.697 7.212 7.183 0.00 0.00 +0.026 A ATOM 122 CH2 TRP A 7 -1.730 8.155 6.827 0.00 0.00 +0.002 A ATOM 123 CZ3 TRP A 7 -1.532 8.509 5.494 0.00 0.00 +0.001 A ATOM 124 NE1 TRP A 7 -4.473 5.714 6.218 0.00 0.00 -0.360 N ATOM 125 HE1 TRP A 7 -4.834 5.318 7.075 0.00 0.00 +0.165 HD ATOM 126 CE3 TRP A 7 -2.298 7.925 4.479 0.00 0.00 +0.010 A ATOM 127 CD1 TRP A 7 -4.927 5.428 4.959 0.00 0.00 +0.087 A ENDBRANCH 117 118 ENDBRANCH 1 117 TORSDOF 47