REMARK Name = BDB055854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C CYS A 7 -2.332 0.377 -2.637 0.00 0.00 +0.235 C ATOM 2 N TRP A 8 -1.837 -0.206 -3.777 0.00 0.00 -0.302 N ATOM 3 H TRP A 8 -0.964 0.210 -4.069 0.00 0.00 +0.150 HD ATOM 4 O CYS A 7 -1.632 1.239 -2.089 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA CYS A 7 -3.731 -0.037 -2.097 0.00 0.00 +0.168 C BRANCH 5 7 ATOM 6 C PHE A 6 -4.305 1.086 0.104 0.00 0.00 +0.234 C ATOM 7 N CYS A 7 -3.815 0.044 -0.634 0.00 0.00 -0.302 N ATOM 8 H CYS A 7 -3.134 -0.553 -0.153 0.00 0.00 +0.150 HD ATOM 9 O PHE A 6 -4.662 2.159 -0.379 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA PHE A 6 -4.370 0.809 1.620 0.00 0.00 +0.163 C BRANCH 10 12 ATOM 11 C LYS A 5 -2.198 0.443 2.729 0.00 0.00 +0.234 C ATOM 12 N PHE A 6 -3.147 1.314 2.233 0.00 0.00 -0.302 N ATOM 13 H PHE A 6 -2.857 2.258 2.018 0.00 0.00 +0.150 HD ATOM 14 O LYS A 5 -2.417 -0.754 2.891 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA LYS A 5 -0.901 1.112 3.238 0.00 0.00 +0.159 C BRANCH 15 17 ATOM 16 C GLN A 4 0.079 2.174 1.224 0.00 0.00 +0.234 C ATOM 17 N LYS A 5 -0.583 2.299 2.431 0.00 0.00 -0.302 N ATOM 18 H LYS A 5 -0.544 3.185 2.914 0.00 0.00 +0.150 HD ATOM 19 O GLN A 4 0.422 1.077 0.772 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 CA GLN A 4 0.465 3.517 0.550 0.00 0.00 +0.159 C BRANCH 20 22 ATOM 21 C VAL A 3 2.230 3.202 -1.084 0.00 0.00 +0.234 C ATOM 22 N GLN A 4 0.878 3.376 -0.849 0.00 0.00 -0.302 N ATOM 23 H GLN A 4 0.323 2.683 -1.350 0.00 0.00 +0.150 HD ATOM 24 O VAL A 3 2.967 2.659 -0.265 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 CA VAL A 3 2.780 4.031 -2.263 0.00 0.00 +0.161 C BRANCH 25 27 ATOM 26 C CYS A 2 2.627 3.755 -4.715 0.00 0.00 +0.235 C ATOM 27 N VAL A 3 1.995 3.834 -3.492 0.00 0.00 -0.302 N ATOM 28 H VAL A 3 0.996 4.003 -3.459 0.00 0.00 +0.150 HD ATOM 29 O CYS A 2 3.841 3.561 -4.804 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 CA CYS A 2 1.728 3.822 -5.968 0.00 0.00 +0.168 C BRANCH 30 32 ATOM 31 C VAL A 1 -0.689 4.532 -6.417 0.00 0.00 +0.231 C ATOM 32 N CYS A 2 0.488 4.570 -5.718 0.00 0.00 -0.302 N ATOM 33 H CYS A 2 0.544 5.378 -5.111 0.00 0.00 +0.150 HD ATOM 34 O VAL A 1 -1.581 5.321 -6.080 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 CA VAL A 1 -0.870 3.514 -7.578 0.00 0.00 +0.140 C BRANCH 35 37 ATOM 36 CG1 VAL A 1 -3.442 3.329 -7.807 0.00 0.00 +0.009 C ATOM 37 CB VAL A 1 -2.127 3.798 -8.439 0.00 0.00 +0.009 C ATOM 38 CG2 VAL A 1 -1.989 3.195 -9.839 0.00 0.00 +0.009 C ENDBRANCH 35 37 BRANCH 35 39 ATOM 39 N VAL A 1 -0.808 2.134 -7.055 0.00 0.00 -0.320 NA ATOM 40 H1 VAL A 1 -0.901 1.491 -7.841 0.00 0.00 +0.119 HD ATOM 41 H2 VAL A 1 -1.641 1.979 -6.478 0.00 0.00 +0.119 HD ENDBRANCH 35 39 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 42 ATOM 42 CB CYS A 2 2.544 4.355 -7.168 0.00 0.00 +0.097 C BRANCH 42 43 ATOM 43 SG CYS A 2 3.022 6.116 -7.024 0.00 0.00 -0.176 S ATOM 44 HG CYS A 2 4.060 5.919 -6.199 0.00 0.00 +0.102 HD ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 45 ATOM 45 CB VAL A 3 2.805 5.538 -1.858 0.00 0.00 +0.012 C ATOM 46 CG2 VAL A 3 3.298 6.450 -2.985 0.00 0.00 +0.009 C ATOM 47 CG1 VAL A 3 3.680 5.780 -0.622 0.00 0.00 +0.009 C ENDBRANCH 25 45 ENDBRANCH 21 25 ENDBRANCH 20 22 BRANCH 20 48 ATOM 48 CB GLN A 4 -0.589 4.625 0.658 0.00 0.00 +0.041 C BRANCH 48 49 ATOM 49 CG GLN A 4 -1.900 4.317 -0.058 0.00 0.00 +0.098 C BRANCH 49 50 ATOM 50 CD GLN A 4 -2.979 5.234 0.469 0.00 0.00 +0.211 C ATOM 51 OE1 GLN A 4 -2.787 6.397 0.795 0.00 0.00 -0.276 OA ATOM 52 NE2 GLN A 4 -4.198 4.645 0.627 0.00 0.00 -0.329 N ATOM 53 HE21 GLN A 4 -4.449 3.843 0.045 0.00 0.00 +0.145 HD ATOM 54 HE22 GLN A 4 -4.968 5.256 0.886 0.00 0.00 +0.145 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 20 48 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 55 ATOM 55 CB LYS A 5 -1.034 1.504 4.717 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 CG LYS A 5 -1.178 0.298 5.653 0.00 0.00 +0.003 C BRANCH 56 57 ATOM 57 CD LYS A 5 -1.079 0.672 7.137 0.00 0.00 +0.015 C BRANCH 57 58 ATOM 58 CE LYS A 5 0.368 0.888 7.583 0.00 0.00 +0.077 C BRANCH 58 59 ATOM 59 NZ LYS A 5 0.423 1.217 9.001 0.00 0.00 -0.330 NA ATOM 60 HZ1 LYS A 5 -0.033 2.110 9.179 0.00 0.00 +0.118 HD ATOM 61 HZ2 LYS A 5 1.398 1.324 9.285 0.00 0.00 +0.118 HD ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 15 55 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 62 ATOM 62 CB PHE A 6 -5.637 1.480 2.191 0.00 0.00 +0.067 C BRANCH 62 63 ATOM 63 CG PHE A 6 -6.027 0.969 3.557 0.00 0.00 -0.045 A ATOM 64 CD2 PHE A 6 -6.439 -0.361 3.723 0.00 0.00 +0.004 A ATOM 65 CE2 PHE A 6 -6.803 -0.838 4.985 0.00 0.00 +0.000 A ATOM 66 CZ PHE A 6 -6.768 0.011 6.086 0.00 0.00 +0.000 A ATOM 67 CE1 PHE A 6 -6.369 1.337 5.929 0.00 0.00 +0.000 A ATOM 68 CD1 PHE A 6 -5.998 1.815 4.671 0.00 0.00 +0.004 A ENDBRANCH 62 63 ENDBRANCH 10 62 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 69 ATOM 69 CB CYS A 7 -4.937 0.517 -2.870 0.00 0.00 +0.097 C BRANCH 69 70 ATOM 70 SG CYS A 7 -4.790 2.238 -3.461 0.00 0.00 -0.176 S ATOM 71 HG CYS A 7 -4.707 2.779 -2.230 0.00 0.00 +0.102 HD ENDBRANCH 69 70 ENDBRANCH 5 69 ENDBRANCH 1 5 BRANCH 2 72 ATOM 72 CA TRP A 8 -2.509 -1.104 -4.733 0.00 0.00 +0.163 C BRANCH 72 73 ATOM 73 C TRP A 8 -2.946 -2.424 -4.076 0.00 0.00 +0.234 C ATOM 74 N ARG A 9 -1.966 -3.101 -3.385 0.00 0.00 -0.302 N ATOM 75 H ARG A 9 -1.028 -2.706 -3.431 0.00 0.00 +0.150 HD ATOM 76 O TRP A 8 -4.112 -2.804 -4.120 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA ARG A 9 -2.317 -3.725 -2.102 0.00 0.00 +0.159 C BRANCH 77 78 ATOM 78 C ARG A 9 -1.455 -2.936 -1.098 0.00 0.00 +0.234 C ATOM 79 N GLY A 10 -0.114 -3.249 -1.104 0.00 0.00 -0.305 N ATOM 80 H GLY A 10 0.126 -4.205 -1.372 0.00 0.00 +0.149 HD ATOM 81 O ARG A 9 -1.920 -1.950 -0.517 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 CA GLY A 10 0.827 -2.475 -0.318 0.00 0.00 +0.200 C BRANCH 82 83 ATOM 83 C GLY A 10 0.693 -2.643 1.200 0.00 0.00 +0.231 C ATOM 84 N TRP A 11 1.764 -2.160 1.911 0.00 0.00 -0.302 N ATOM 85 H TRP A 11 2.689 -2.199 1.477 0.00 0.00 +0.150 HD ATOM 86 O GLY A 10 -0.312 -3.080 1.755 0.00 0.00 -0.274 OA BRANCH 84 87 ATOM 87 CA TRP A 11 1.716 -2.006 3.368 0.00 0.00 +0.163 C BRANCH 87 88 ATOM 88 C TRP A 11 2.703 -0.901 3.817 0.00 0.00 +0.234 C ATOM 89 N CYS A 12 2.954 0.082 2.869 0.00 0.00 -0.302 N ATOM 90 H CYS A 12 2.381 0.059 2.020 0.00 0.00 +0.150 HD ATOM 91 O TRP A 11 3.152 -0.810 4.959 0.00 0.00 -0.274 OA BRANCH 89 92 ATOM 92 CA CYS A 12 4.313 0.628 2.738 0.00 0.00 +0.169 C BRANCH 92 93 ATOM 93 C CYS A 12 4.467 2.174 2.851 0.00 0.00 +0.237 C ATOM 94 N PRO A 13 4.165 2.803 4.040 0.00 0.00 -0.286 N ATOM 95 CA PRO A 13 4.611 4.182 4.289 0.00 0.00 +0.184 C ATOM 96 CB PRO A 13 4.054 4.537 5.675 0.00 0.00 +0.035 C ATOM 97 CG PRO A 13 2.968 3.506 5.923 0.00 0.00 +0.021 C ATOM 98 CD PRO A 13 3.462 2.271 5.191 0.00 0.00 +0.109 C ATOM 99 O CYS A 12 5.014 2.842 1.965 0.00 0.00 -0.274 OA BRANCH 95 100 ATOM 100 C PRO A 13 6.153 4.291 4.290 0.00 0.00 +0.325 C ATOM 101 O PRO A 13 6.870 4.198 5.280 0.00 0.00 -0.249 OA BRANCH 100 102 ATOM 102 OXT PRO A 13 6.691 4.399 3.049 0.00 0.00 -0.479 OA ATOM 103 HXT PRO A 13 6.033 4.172 2.341 0.00 0.00 +0.295 HD ENDBRANCH 100 102 ENDBRANCH 95 100 ENDBRANCH 92 93 BRANCH 92 104 ATOM 104 CB CYS A 12 4.949 0.190 1.395 0.00 0.00 +0.097 C BRANCH 104 105 ATOM 105 SG CYS A 12 5.004 -1.625 1.146 0.00 0.00 -0.176 S ATOM 106 HG CYS A 12 5.728 -1.605 0.019 0.00 0.00 +0.102 HD ENDBRANCH 104 105 ENDBRANCH 92 104 ENDBRANCH 89 92 ENDBRANCH 87 88 BRANCH 87 107 ATOM 107 CB TRP A 11 1.882 -3.322 4.137 0.00 0.00 +0.069 C BRANCH 107 108 ATOM 108 CG TRP A 11 3.252 -3.936 4.082 0.00 0.00 -0.020 A ATOM 109 CD2 TRP A 11 3.743 -4.924 3.171 0.00 0.00 +0.003 A ATOM 110 CE2 TRP A 11 5.060 -5.217 3.538 0.00 0.00 +0.047 A ATOM 111 CZ2 TRP A 11 5.840 -6.160 2.859 0.00 0.00 +0.026 A ATOM 112 CH2 TRP A 11 5.261 -6.832 1.776 0.00 0.00 +0.002 A ATOM 113 CZ3 TRP A 11 3.943 -6.574 1.399 0.00 0.00 +0.001 A ATOM 114 NE1 TRP A 11 5.359 -4.440 4.629 0.00 0.00 -0.360 N ATOM 115 HE1 TRP A 11 6.231 -4.475 5.139 0.00 0.00 +0.165 HD ATOM 116 CE3 TRP A 11 3.177 -5.634 2.093 0.00 0.00 +0.010 A ATOM 117 CD1 TRP A 11 4.272 -3.697 4.990 0.00 0.00 +0.087 A ENDBRANCH 107 108 ENDBRANCH 87 107 ENDBRANCH 84 87 ENDBRANCH 82 83 ENDBRANCH 79 82 ENDBRANCH 77 78 BRANCH 77 118 ATOM 118 CB ARG A 9 -2.189 -5.248 -2.132 0.00 0.00 +0.033 C BRANCH 118 119 ATOM 119 CG ARG A 9 -2.745 -5.930 -0.872 0.00 0.00 +0.026 C BRANCH 119 120 ATOM 120 CD ARG A 9 -1.774 -6.059 0.310 0.00 0.00 +0.145 C BRANCH 120 121 ATOM 121 NE ARG A 9 -0.931 -7.250 0.195 0.00 0.00 -0.253 NA ATOM 122 CZ ARG A 9 0.208 -7.149 -0.372 0.00 0.00 +0.188 C BRANCH 122 123 ATOM 123 NH2 ARG A 9 0.993 -8.241 -0.481 0.00 0.00 -0.370 N ATOM 124 HH21 ARG A 9 0.499 -9.014 -0.030 0.00 0.00 +0.159 HD ATOM 125 HH22 ARG A 9 1.154 -8.503 -1.448 0.00 0.00 +0.159 HD ENDBRANCH 122 123 BRANCH 122 126 ATOM 126 NH1 ARG A 9 0.817 -6.054 -0.888 0.00 0.00 -0.370 N ATOM 127 HH11 ARG A 9 1.034 -5.443 -0.102 0.00 0.00 +0.159 HD ATOM 128 HH12 ARG A 9 1.714 -6.273 -1.299 0.00 0.00 +0.159 HD ENDBRANCH 122 126 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 77 118 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 129 ATOM 129 CB TRP A 8 -1.691 -1.369 -6.008 0.00 0.00 +0.069 C BRANCH 129 130 ATOM 130 CG TRP A 8 -0.246 -1.734 -5.825 0.00 0.00 -0.020 A ATOM 131 CD2 TRP A 8 0.318 -3.055 -5.897 0.00 0.00 +0.003 A ATOM 132 CE2 TRP A 8 1.702 -2.927 -5.810 0.00 0.00 +0.047 A ATOM 133 CZ2 TRP A 8 2.574 -4.024 -5.922 0.00 0.00 +0.026 A ATOM 134 CH2 TRP A 8 2.009 -5.286 -6.128 0.00 0.00 +0.002 A ATOM 135 CZ3 TRP A 8 0.629 -5.438 -6.224 0.00 0.00 +0.001 A ATOM 136 NE1 TRP A 8 1.976 -1.593 -5.642 0.00 0.00 -0.360 N ATOM 137 HE1 TRP A 8 2.895 -1.177 -5.608 0.00 0.00 +0.165 HD ATOM 138 CE3 TRP A 8 -0.231 -4.334 -6.114 0.00 0.00 +0.010 A ATOM 139 CD1 TRP A 8 0.814 -0.864 -5.641 0.00 0.00 +0.087 A ENDBRANCH 129 130 ENDBRANCH 72 129 ENDBRANCH 2 72 TORSDOF 54