REMARK Name = BDB049047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C VAL A 1 0.474 2.550 -4.802 0.00 0.00 +0.234 C ATOM 2 N VAL A 1 1.200 1.376 -4.669 0.00 0.00 -0.302 N ATOM 3 H VAL A 1 2.147 1.618 -4.957 0.00 0.00 +0.150 HD ATOM 4 O VAL A 1 1.077 3.554 -5.188 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 CA VAL A 1 1.177 0.598 -3.429 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C VAL A 1 2.621 0.307 -2.932 0.00 0.00 +0.234 C ATOM 7 N MET A 2 3.217 -0.850 -3.389 0.00 0.00 -0.302 N ATOM 8 H MET A 2 2.986 -1.063 -4.357 0.00 0.00 +0.150 HD ATOM 9 O VAL A 1 3.222 1.112 -2.235 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 CA MET A 2 4.629 -1.137 -3.063 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 C MET A 2 4.952 -1.246 -1.541 0.00 0.00 +0.234 C ATOM 12 N ARG A 3 4.099 -2.053 -0.792 0.00 0.00 -0.302 N ATOM 13 H ARG A 3 3.690 -2.834 -1.321 0.00 0.00 +0.150 HD ATOM 14 O MET A 2 5.973 -0.759 -1.052 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA ARG A 3 4.498 -2.353 0.590 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C ARG A 3 3.715 -3.517 1.246 0.00 0.00 +0.234 C ATOM 17 N ASP A 4 2.374 -3.570 0.944 0.00 0.00 -0.302 N ATOM 18 H ASP A 4 2.038 -3.024 0.160 0.00 0.00 +0.150 HD ATOM 19 O ARG A 3 4.215 -4.201 2.139 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 CA ASP A 4 1.398 -4.136 1.892 0.00 0.00 +0.169 C BRANCH 20 21 ATOM 21 C ASP A 4 0.446 -5.118 1.154 0.00 0.00 +0.234 C ATOM 22 N TRP A 5 -0.544 -5.681 1.927 0.00 0.00 -0.302 N ATOM 23 H TRP A 5 -0.900 -5.154 2.729 0.00 0.00 +0.150 HD ATOM 24 O ASP A 4 0.617 -5.465 -0.020 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 CA TRP A 5 -1.503 -6.665 1.422 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C TRP A 5 -2.824 -5.959 1.056 0.00 0.00 +0.234 C ATOM 27 N MET A 6 -3.704 -6.704 0.305 0.00 0.00 -0.301 N ATOM 28 H MET A 6 -3.555 -7.701 0.182 0.00 0.00 +0.150 HD ATOM 29 O TRP A 5 -3.087 -4.810 1.405 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 CA MET A 6 -5.063 -6.224 0.031 0.00 0.00 +0.182 C BRANCH 30 31 ATOM 31 C MET A 6 -5.975 -7.383 -0.383 0.00 0.00 +0.325 C ATOM 32 O MET A 6 -7.173 -7.324 -0.607 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 OXT MET A 6 -5.321 -8.563 -0.498 0.00 0.00 -0.479 OA ATOM 34 HXT MET A 6 -6.032 -9.196 -0.742 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 CB MET A 6 -5.092 -5.104 -1.020 0.00 0.00 +0.044 C BRANCH 35 36 ATOM 36 CG MET A 6 -4.518 -5.532 -2.372 0.00 0.00 +0.071 C BRANCH 36 37 ATOM 37 SD MET A 6 -4.366 -4.082 -3.473 0.00 0.00 -0.164 S ATOM 38 CE MET A 6 -4.253 -4.949 -5.058 0.00 0.00 +0.084 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 27 30 ENDBRANCH 25 26 BRANCH 25 39 ATOM 39 CB TRP A 5 -1.730 -7.801 2.437 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 CG TRP A 5 -2.155 -7.328 3.797 0.00 0.00 -0.020 A ATOM 41 CD2 TRP A 5 -1.294 -6.995 4.897 0.00 0.00 +0.003 A ATOM 42 CE2 TRP A 5 -2.100 -6.523 5.934 0.00 0.00 +0.047 A ATOM 43 CZ2 TRP A 5 -1.583 -6.077 7.155 0.00 0.00 +0.026 A ATOM 44 CH2 TRP A 5 -0.195 -6.115 7.323 0.00 0.00 +0.002 A ATOM 45 CZ3 TRP A 5 0.638 -6.575 6.310 0.00 0.00 +0.001 A ATOM 46 NE1 TRP A 5 -3.402 -6.583 5.492 0.00 0.00 -0.360 N ATOM 47 HE1 TRP A 5 -4.204 -6.309 6.037 0.00 0.00 +0.165 HD ATOM 48 CE3 TRP A 5 0.103 -7.022 5.095 0.00 0.00 +0.010 A ATOM 49 CD1 TRP A 5 -3.451 -7.093 4.218 0.00 0.00 +0.087 A ENDBRANCH 39 40 ENDBRANCH 25 39 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 50 ATOM 50 CB ASP A 4 0.692 -2.972 2.579 0.00 0.00 +0.152 C BRANCH 50 51 ATOM 51 CG ASP A 4 0.120 -3.375 3.895 0.00 0.00 +0.307 C ATOM 52 OD1 ASP A 4 -0.991 -3.854 4.048 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 OD2 ASP A 4 0.973 -3.250 4.924 0.00 0.00 -0.481 OA ATOM 54 HD2 ASP A 4 0.467 -3.595 5.692 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 20 50 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 55 ATOM 55 CB ARG A 3 4.300 -1.109 1.486 0.00 0.00 +0.033 C BRANCH 55 56 ATOM 56 CG ARG A 3 5.132 -1.115 2.776 0.00 0.00 +0.023 C BRANCH 56 57 ATOM 57 CD ARG A 3 6.626 -0.881 2.543 0.00 0.00 +0.115 C BRANCH 57 58 ATOM 58 NE ARG A 3 6.847 0.437 2.000 0.00 0.00 -0.356 N ATOM 59 HE ARG A 3 6.915 0.477 0.981 0.00 0.00 +0.162 HD BRANCH 58 60 ATOM 60 CZ ARG A 3 7.177 1.583 2.612 0.00 0.00 +0.188 C ATOM 61 NH1 ARG A 3 7.493 2.619 1.919 0.00 0.00 -0.269 NA ATOM 62 HH1 ARG A 3 7.707 3.352 2.606 0.00 0.00 +0.190 HD BRANCH 60 63 ATOM 63 NH2 ARG A 3 7.132 1.629 3.956 0.00 0.00 -0.370 N ATOM 64 HH21 ARG A 3 6.190 1.397 4.262 0.00 0.00 +0.159 HD ATOM 65 HH22 ARG A 3 7.678 0.868 4.346 0.00 0.00 +0.159 HD ENDBRANCH 60 63 ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 15 55 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 66 ATOM 66 CB MET A 2 5.582 -0.174 -3.789 0.00 0.00 +0.042 C BRANCH 66 67 ATOM 67 CG MET A 2 6.986 -0.752 -3.998 0.00 0.00 +0.071 C BRANCH 67 68 ATOM 68 SD MET A 2 7.134 -1.719 -5.545 0.00 0.00 -0.164 S ATOM 69 CE MET A 2 6.684 -3.374 -4.962 0.00 0.00 +0.084 C ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 10 66 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 70 ATOM 70 CB VAL A 1 0.261 -0.644 -3.430 0.00 0.00 +0.033 C BRANCH 70 71 ATOM 71 CG VAL A 1 0.368 -1.610 -4.627 0.00 0.00 +0.023 C BRANCH 71 72 ATOM 72 CD VAL A 1 0.440 -3.081 -4.194 0.00 0.00 +0.115 C BRANCH 72 73 ATOM 73 NE VAL A 1 1.677 -3.339 -3.505 0.00 0.00 -0.356 N ATOM 74 HE VAL A 1 2.257 -2.536 -3.293 0.00 0.00 +0.162 HD BRANCH 73 75 ATOM 75 CZ VAL A 1 2.018 -4.376 -2.724 0.00 0.00 +0.188 C ATOM 76 NH1 VAL A 1 3.095 -4.279 -2.024 0.00 0.00 -0.269 NA ATOM 77 HH1 VAL A 1 3.189 -5.176 -1.518 0.00 0.00 +0.190 HD BRANCH 75 78 ATOM 78 NH2 VAL A 1 1.207 -5.444 -2.655 0.00 0.00 -0.370 N ATOM 79 HH21 VAL A 1 1.097 -5.748 -1.685 0.00 0.00 +0.159 HD ATOM 80 HH22 VAL A 1 0.277 -5.292 -3.022 0.00 0.00 +0.159 HD ENDBRANCH 75 78 ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 5 70 ENDBRANCH 2 5 BRANCH 1 81 ATOM 81 CA VAL A 1 -1.056 2.515 -4.518 0.00 0.00 +0.162 C BRANCH 81 82 ATOM 82 N VAL A 1 -1.525 3.734 -3.850 0.00 0.00 -0.302 N ATOM 83 H VAL A 1 -1.283 3.826 -2.862 0.00 0.00 +0.150 HD ATOM 84 C VAL A 1 -1.751 4.934 -4.499 0.00 0.00 +0.234 C ATOM 85 O VAL A 1 -1.548 5.116 -5.697 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 CA VAL A 1 -2.245 6.086 -3.593 0.00 0.00 +0.169 C BRANCH 86 87 ATOM 87 N VAL A 1 -2.739 5.624 -2.290 0.00 0.00 -0.302 N ATOM 88 H VAL A 1 -2.079 5.384 -1.559 0.00 0.00 +0.150 HD ATOM 89 C VAL A 1 -4.082 5.392 -2.074 0.00 0.00 +0.236 C ATOM 90 O VAL A 1 -4.915 5.456 -2.978 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 CA VAL A 1 -4.460 4.832 -0.678 0.00 0.00 +0.187 C BRANCH 91 92 ATOM 92 N VAL A 1 -3.447 4.929 0.368 0.00 0.00 -0.300 N ATOM 93 H VAL A 1 -3.401 4.128 1.006 0.00 0.00 +0.150 HD ATOM 94 C VAL A 1 -2.972 6.123 0.855 0.00 0.00 +0.234 C ATOM 95 O VAL A 1 -3.148 7.206 0.305 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 CA VAL A 1 -2.116 5.969 2.127 0.00 0.00 +0.163 C BRANCH 96 97 ATOM 97 N VAL A 1 -1.149 7.059 2.165 0.00 0.00 -0.302 N ATOM 98 H VAL A 1 -1.569 7.979 2.067 0.00 0.00 +0.150 HD ATOM 99 C VAL A 1 0.079 7.067 1.577 0.00 0.00 +0.234 C ATOM 100 O VAL A 1 0.472 8.168 1.176 0.00 0.00 -0.274 OA BRANCH 99 101 ATOM 101 CA VAL A 1 0.913 5.762 1.389 0.00 0.00 +0.163 C BRANCH 101 102 ATOM 102 N VAL A 1 0.422 5.054 0.188 0.00 0.00 -0.302 N ATOM 103 H VAL A 1 0.430 5.599 -0.672 0.00 0.00 +0.150 HD ATOM 104 C VAL A 1 -0.166 3.836 0.033 0.00 0.00 +0.234 C ATOM 105 O VAL A 1 -0.677 3.589 -1.071 0.00 0.00 -0.274 OA BRANCH 104 106 ATOM 106 CA VAL A 1 -0.230 2.776 1.178 0.00 0.00 +0.161 C BRANCH 106 107 ATOM 107 N VAL A 1 -1.120 1.704 0.702 0.00 0.00 -0.302 N ATOM 108 H VAL A 1 -0.836 1.228 -0.145 0.00 0.00 +0.150 HD ATOM 109 C UNK A 0 -2.476 1.758 0.901 0.00 0.00 +0.231 C ATOM 110 O UNK A 0 -3.010 2.590 1.638 0.00 0.00 -0.274 OA BRANCH 109 111 ATOM 111 C UNK A 0 -3.319 0.795 0.051 0.00 0.00 +0.200 C BRANCH 111 112 ATOM 112 N UNK A 0 -2.579 -0.234 -0.667 0.00 0.00 -0.307 N ATOM 113 H UNK A 0 -2.890 -0.416 -1.614 0.00 0.00 +0.149 HD ATOM 114 C UNK A 0 -2.156 -1.338 0.046 0.00 0.00 +0.210 C ATOM 115 O UNK A 0 -2.143 -1.369 1.272 0.00 0.00 -0.276 OA ATOM 116 C UNK A 0 -1.669 -2.481 -0.797 0.00 0.00 +0.109 C ENDBRANCH 111 112 ENDBRANCH 109 111 ENDBRANCH 106 107 BRANCH 106 117 ATOM 117 CB VAL A 1 1.141 2.224 1.598 0.00 0.00 +0.012 C ATOM 118 CG2 VAL A 1 1.922 1.634 0.431 0.00 0.00 +0.009 C ATOM 119 CG1 VAL A 1 1.006 1.185 2.719 0.00 0.00 +0.009 C ENDBRANCH 106 117 ENDBRANCH 104 106 ENDBRANCH 101 102 BRANCH 101 120 ATOM 120 CB VAL A 1 2.386 6.236 1.247 0.00 0.00 +0.069 C BRANCH 120 121 ATOM 121 CG VAL A 1 3.400 5.228 0.806 0.00 0.00 -0.020 A ATOM 122 CD2 VAL A 1 3.904 5.076 -0.529 0.00 0.00 +0.003 A ATOM 123 CE2 VAL A 1 4.868 4.074 -0.507 0.00 0.00 +0.047 A ATOM 124 CZ2 VAL A 1 5.552 3.648 -1.652 0.00 0.00 +0.026 A ATOM 125 CH2 VAL A 1 5.255 4.287 -2.858 0.00 0.00 +0.002 A ATOM 126 CZ3 VAL A 1 4.327 5.322 -2.910 0.00 0.00 +0.001 A ATOM 127 NE1 VAL A 1 5.012 3.679 0.803 0.00 0.00 -0.360 N ATOM 128 HE1 VAL A 1 5.737 3.042 1.123 0.00 0.00 +0.165 HD ATOM 129 CE3 VAL A 1 3.653 5.731 -1.753 0.00 0.00 +0.010 A ATOM 130 CD1 VAL A 1 4.126 4.361 1.601 0.00 0.00 +0.087 A ENDBRANCH 120 121 ENDBRANCH 101 120 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 131 ATOM 131 CB VAL A 1 -3.014 5.940 3.372 0.00 0.00 +0.067 C BRANCH 131 132 ATOM 132 CG VAL A 1 -2.274 5.317 4.536 0.00 0.00 -0.045 A ATOM 133 CD2 VAL A 1 -2.356 3.936 4.768 0.00 0.00 +0.007 A ATOM 134 CE2 VAL A 1 -1.595 3.344 5.779 0.00 0.00 +0.045 A ATOM 135 CZ VAL A 1 -0.760 4.132 6.563 0.00 0.00 +0.117 A ATOM 136 CE1 VAL A 1 -0.685 5.506 6.364 0.00 0.00 +0.045 A ATOM 137 CD1 VAL A 1 -1.440 6.100 5.350 0.00 0.00 +0.007 A BRANCH 135 138 ATOM 138 OH VAL A 1 -0.022 3.511 7.528 0.00 0.00 -0.507 OA ATOM 139 HH VAL A 1 0.478 4.183 8.017 0.00 0.00 +0.292 HD ENDBRANCH 135 138 ENDBRANCH 131 132 ENDBRANCH 96 131 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 140 ATOM 140 CB VAL A 1 -5.896 5.263 -0.250 0.00 0.00 +0.141 C ATOM 141 CG2 VAL A 1 -6.697 4.069 0.267 0.00 0.00 +0.040 C BRANCH 140 142 ATOM 142 OG1 VAL A 1 -5.881 6.236 0.800 0.00 0.00 -0.390 OA ATOM 143 HG1 VAL A 1 -6.750 6.673 0.802 0.00 0.00 +0.210 HD ENDBRANCH 140 142 ENDBRANCH 91 140 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 144 ATOM 144 CB VAL A 1 -1.227 7.215 -3.457 0.00 0.00 +0.152 C BRANCH 144 145 ATOM 145 CG VAL A 1 0.216 6.814 -3.377 0.00 0.00 +0.307 C ATOM 146 OD1 VAL A 1 1.169 7.539 -3.633 0.00 0.00 -0.251 OA BRANCH 145 147 ATOM 147 OD2 VAL A 1 0.437 5.597 -2.847 0.00 0.00 -0.481 OA ATOM 148 HD2 VAL A 1 1.381 5.413 -3.075 0.00 0.00 +0.295 HD ENDBRANCH 145 147 ENDBRANCH 144 145 ENDBRANCH 86 144 ENDBRANCH 84 86 ENDBRANCH 81 82 BRANCH 81 149 ATOM 149 CB VAL A 1 -1.963 2.101 -5.723 0.00 0.00 +0.015 C ATOM 150 CG2 VAL A 1 -1.284 1.166 -6.722 0.00 0.00 +0.010 C BRANCH 149 152 ATOM 151 CD1 VAL A 1 -4.297 1.124 -6.234 0.00 0.00 +0.004 C ATOM 152 CG1 VAL A 1 -3.279 1.502 -5.169 0.00 0.00 +0.002 C ENDBRANCH 149 152 ENDBRANCH 81 149 ENDBRANCH 1 81 TORSDOF 63