REMARK Name = BDB058979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 14 2.673 3.655 0.194 0.00 0.00 +0.159 C ATOM 2 C ARG A 14 2.450 3.435 -1.318 0.00 0.00 +0.234 C ATOM 3 O ARG A 14 3.208 3.979 -2.130 0.00 0.00 -0.274 OA ATOM 4 N CYS A 1 1.440 2.686 -1.818 0.00 0.00 -0.302 N ATOM 5 H CYS A 1 1.474 2.666 -2.835 0.00 0.00 +0.150 HD ATOM 6 CA CYS A 1 0.409 1.821 -1.205 0.00 0.00 +0.169 C ATOM 7 C CYS A 1 -0.785 2.633 -0.674 0.00 0.00 +0.235 C ATOM 8 N GLN A 2 -0.756 3.983 -0.973 0.00 0.00 -0.302 N ATOM 9 H GLN A 2 -0.085 4.254 -1.692 0.00 0.00 +0.150 HD ATOM 10 CA GLN A 2 -1.985 4.785 -0.982 0.00 0.00 +0.159 C ATOM 11 C GLN A 2 -2.231 5.065 -2.476 0.00 0.00 +0.234 C ATOM 12 N UNK A 3 -3.483 4.989 -3.011 0.00 0.00 -0.302 N ATOM 13 H UNK A 3 -3.421 5.013 -4.025 0.00 0.00 +0.150 HD ATOM 14 C UNK A 3 -4.587 4.156 -2.492 0.00 0.00 +0.163 C ATOM 15 C UNK A 3 -4.256 2.708 -2.900 0.00 0.00 +0.234 C ATOM 16 N SER A 4 -4.614 1.623 -2.176 0.00 0.00 -0.301 N ATOM 17 H SER A 4 -4.270 0.790 -2.632 0.00 0.00 +0.150 HD ATOM 18 CA SER A 4 -5.538 1.329 -1.062 0.00 0.00 +0.184 C ATOM 19 C SER A 4 -6.823 0.714 -1.647 0.00 0.00 +0.236 C ATOM 20 N GLU A 5 -7.398 -0.355 -1.030 0.00 0.00 -0.302 N ATOM 21 H GLU A 5 -8.229 -0.709 -1.509 0.00 0.00 +0.150 HD ATOM 22 CA GLU A 5 -6.871 -1.249 0.019 0.00 0.00 +0.160 C ATOM 23 C GLU A 5 -7.698 -2.558 0.041 0.00 0.00 +0.237 C ATOM 24 N PRO A 6 -7.235 -3.591 0.818 0.00 0.00 -0.288 N ATOM 25 CA PRO A 6 -5.855 -3.884 1.237 0.00 0.00 +0.162 C ATOM 26 C PRO A 6 -5.205 -5.039 0.410 0.00 0.00 +0.237 C ATOM 27 N PRO A 7 -3.836 -5.218 0.481 0.00 0.00 -0.288 N ATOM 28 CA PRO A 7 -2.800 -4.233 0.843 0.00 0.00 +0.162 C ATOM 29 C PRO A 7 -2.679 -3.173 -0.292 0.00 0.00 +0.234 C ATOM 30 N GLU A 8 -1.901 -3.236 -1.400 0.00 0.00 -0.302 N ATOM 31 H GLU A 8 -2.103 -2.455 -2.022 0.00 0.00 +0.150 HD ATOM 32 CA GLU A 8 -0.729 -4.023 -1.811 0.00 0.00 +0.159 C ATOM 33 C GLU A 8 0.138 -3.158 -2.748 0.00 0.00 +0.234 C ATOM 34 N CYS A 9 1.183 -2.394 -2.302 0.00 0.00 -0.302 N ATOM 35 H CYS A 9 1.577 -1.975 -3.141 0.00 0.00 +0.150 HD ATOM 36 CA CYS A 9 2.282 -2.736 -1.345 0.00 0.00 +0.169 C ATOM 37 CB CYS A 9 1.925 -3.098 0.092 0.00 0.00 +0.112 C ATOM 38 SG CYS A 9 1.066 -1.881 1.185 0.00 0.00 -0.091 S ATOM 39 SG CYS A 1 -0.083 -0.673 0.001 0.00 0.00 -0.091 S ATOM 40 C CYS A 9 3.179 -3.773 -2.082 0.00 0.00 +0.235 C ATOM 41 O CYS A 9 3.063 -3.931 -3.313 0.00 0.00 -0.274 OA ATOM 42 N PHE A 10 4.161 -4.472 -1.454 0.00 0.00 -0.302 N ATOM 43 H PHE A 10 4.618 -5.084 -2.135 0.00 0.00 +0.150 HD ATOM 44 CA PHE A 10 5.168 -3.940 -0.505 0.00 0.00 +0.163 C ATOM 45 C PHE A 10 6.533 -3.926 -1.256 0.00 0.00 +0.237 C ATOM 46 O PHE A 10 6.657 -4.582 -2.295 0.00 0.00 -0.274 OA ATOM 47 N PRO A 11 7.604 -3.241 -0.726 0.00 0.00 -0.288 N ATOM 48 CA PRO A 11 7.633 -2.321 0.416 0.00 0.00 +0.162 C ATOM 49 CB PRO A 11 9.129 -2.220 0.739 0.00 0.00 +0.033 C ATOM 50 CG PRO A 11 9.781 -2.327 -0.637 0.00 0.00 +0.021 C ATOM 51 C PRO A 11 7.088 -0.924 0.039 0.00 0.00 +0.234 C ATOM 52 O PRO A 11 6.655 -0.654 -1.082 0.00 0.00 -0.274 OA ATOM 53 N ASP A 12 7.092 0.058 0.997 0.00 0.00 -0.302 N ATOM 54 H ASP A 12 6.759 0.939 0.588 0.00 0.00 +0.150 HD ATOM 55 CA ASP A 12 6.684 -0.168 2.387 0.00 0.00 +0.169 C ATOM 56 C ASP A 12 5.158 -0.430 2.349 0.00 0.00 +0.234 C ATOM 57 O ASP A 12 4.783 -1.604 2.270 0.00 0.00 -0.274 OA ATOM 58 N GLY A 13 4.214 0.543 2.216 0.00 0.00 -0.305 N ATOM 59 H GLY A 13 3.288 0.134 2.149 0.00 0.00 +0.149 HD ATOM 60 CA GLY A 13 4.292 2.000 2.280 0.00 0.00 +0.200 C ATOM 61 C GLY A 13 4.847 2.649 1.003 0.00 0.00 +0.231 C ATOM 62 O GLY A 13 5.960 2.361 0.552 0.00 0.00 -0.274 OA ATOM 63 CD PRO A 11 8.921 -3.358 -1.342 0.00 0.00 +0.109 C ATOM 64 O GLU A 8 -0.150 -3.067 -3.953 0.00 0.00 -0.274 OA ATOM 65 O PRO A 7 -3.471 -2.216 -0.257 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 7 -1.598 -5.075 1.265 0.00 0.00 +0.033 C ATOM 67 CG PRO A 7 -2.187 -6.444 1.584 0.00 0.00 +0.021 C ATOM 68 CD PRO A 7 -3.325 -6.572 0.588 0.00 0.00 +0.109 C ATOM 69 O PRO A 6 -5.901 -5.894 -0.142 0.00 0.00 -0.274 OA ATOM 70 CB PRO A 6 -6.081 -4.404 2.659 0.00 0.00 +0.033 C ATOM 71 CG PRO A 6 -7.380 -5.210 2.537 0.00 0.00 +0.021 C ATOM 72 CD PRO A 6 -8.168 -4.522 1.425 0.00 0.00 +0.109 C ATOM 73 O GLU A 5 -8.807 -2.593 -0.506 0.00 0.00 -0.274 OA ATOM 74 O SER A 4 -7.375 1.198 -2.636 0.00 0.00 -0.274 OA ATOM 75 O UNK A 3 -3.593 2.490 -3.922 0.00 0.00 -0.274 OA ATOM 76 O GLN A 2 -1.292 5.385 -3.209 0.00 0.00 -0.274 OA ATOM 77 O CYS A 1 -1.728 2.109 -0.086 0.00 0.00 -0.274 OA ATOM 78 CB CYS A 1 0.958 0.813 -0.181 0.00 0.00 +0.112 C ATOM 79 N ARG A 14 4.130 3.595 0.338 0.00 0.00 -0.303 N ATOM 80 H ARG A 14 4.626 3.899 -0.507 0.00 0.00 +0.149 HD ENDROOT BRANCH 32 81 ATOM 81 CB GLU A 8 -1.188 -5.307 -2.533 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 CG GLU A 8 -0.093 -6.181 -3.154 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 CD GLU A 8 0.855 -6.761 -2.133 0.00 0.00 +0.305 C ATOM 84 OE1 GLU A 8 1.077 -6.269 -1.035 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 OE2 GLU A 8 1.481 -7.884 -2.551 0.00 0.00 -0.481 OA ATOM 86 HE2 GLU A 8 1.265 -8.152 -3.471 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 32 81 BRANCH 22 87 ATOM 87 CB GLU A 5 -6.948 -0.596 1.414 0.00 0.00 +0.043 C BRANCH 87 88 ATOM 88 CG GLU A 5 -8.329 -0.008 1.726 0.00 0.00 +0.123 C BRANCH 88 89 ATOM 89 CD GLU A 5 -8.405 0.537 3.126 0.00 0.00 +0.305 C ATOM 90 OE1 GLU A 5 -9.210 0.204 3.978 0.00 0.00 -0.251 OA BRANCH 89 91 ATOM 91 OE2 GLU A 5 -7.513 1.516 3.364 0.00 0.00 -0.481 OA ATOM 92 HE2 GLU A 5 -7.732 1.784 4.283 0.00 0.00 +0.295 HD ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 22 87 BRANCH 55 93 ATOM 93 CB ASP A 12 7.151 0.916 3.352 0.00 0.00 +0.152 C BRANCH 93 94 ATOM 94 CG ASP A 12 8.612 0.761 3.646 0.00 0.00 +0.307 C ATOM 95 OD1 ASP A 12 9.234 -0.286 3.711 0.00 0.00 -0.251 OA BRANCH 94 96 ATOM 96 OD2 ASP A 12 9.210 1.949 3.864 0.00 0.00 -0.481 OA ATOM 97 HD2 ASP A 12 10.164 1.766 3.966 0.00 0.00 +0.295 HD ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 55 93 BRANCH 44 98 ATOM 98 CB PHE A 10 5.224 -4.828 0.762 0.00 0.00 +0.067 C BRANCH 98 99 ATOM 99 CG PHE A 10 5.827 -6.199 0.560 0.00 0.00 -0.045 A ATOM 100 CD2 PHE A 10 7.174 -6.428 0.874 0.00 0.00 +0.004 A ATOM 101 CE2 PHE A 10 7.750 -7.680 0.652 0.00 0.00 +0.000 A ATOM 102 CZ PHE A 10 6.986 -8.714 0.119 0.00 0.00 +0.000 A ATOM 103 CE1 PHE A 10 5.644 -8.500 -0.189 0.00 0.00 +0.000 A ATOM 104 CD1 PHE A 10 5.063 -7.251 0.033 0.00 0.00 +0.004 A ENDBRANCH 98 99 ENDBRANCH 44 98 BRANCH 18 105 ATOM 105 CB SER A 4 -5.949 2.464 -0.117 0.00 0.00 +0.187 C BRANCH 105 106 ATOM 106 OG SER A 4 -4.838 2.944 0.635 0.00 0.00 -0.393 OA ATOM 107 H SER A 4 -5.178 3.298 1.474 0.00 0.00 +0.209 HD ENDBRANCH 105 106 ENDBRANCH 18 105 BRANCH 1 108 ATOM 108 CB ARG A 14 2.111 5.019 0.626 0.00 0.00 +0.033 C BRANCH 108 109 ATOM 109 CG ARG A 14 2.712 5.588 1.916 0.00 0.00 +0.023 C BRANCH 109 110 ATOM 110 CD ARG A 14 3.950 6.449 1.656 0.00 0.00 +0.115 C BRANCH 110 111 ATOM 111 NE ARG A 14 4.556 6.866 2.905 0.00 0.00 -0.356 N ATOM 112 HE ARG A 14 4.502 6.180 3.651 0.00 0.00 +0.162 HD BRANCH 111 115 ATOM 113 NH1 ARG A 14 6.504 7.296 4.018 0.00 0.00 -0.269 NA ATOM 114 HH1 ARG A 14 7.317 7.912 3.889 0.00 0.00 +0.190 HD ATOM 115 CZ ARG A 14 5.734 7.513 3.014 0.00 0.00 +0.188 C BRANCH 115 116 ATOM 116 NH2 ARG A 14 6.059 8.380 2.041 0.00 0.00 -0.370 N ATOM 117 HH21 ARG A 14 5.271 8.996 1.865 0.00 0.00 +0.159 HD ATOM 118 HH22 ARG A 14 6.166 7.899 1.156 0.00 0.00 +0.159 HD ENDBRANCH 115 116 ENDBRANCH 111 115 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 1 108 BRANCH 14 119 ATOM 119 C UNK A 3 -5.933 4.589 -3.099 0.00 0.00 +0.067 C BRANCH 119 120 ATOM 120 C UNK A 3 -6.456 5.881 -2.495 0.00 0.00 -0.045 A ATOM 121 C UNK A 3 -5.908 7.119 -2.870 0.00 0.00 +0.005 A ATOM 122 C UNK A 3 -6.376 8.303 -2.294 0.00 0.00 +0.020 A ATOM 123 C UNK A 3 -7.400 8.261 -1.353 0.00 0.00 +0.041 A ATOM 124 CL UNK A 3 -7.964 9.715 -0.633 0.00 0.00 -0.084 Cl ATOM 125 C UNK A 3 -7.967 7.042 -0.983 0.00 0.00 +0.020 A ATOM 126 C UNK A 3 -7.502 5.857 -1.558 0.00 0.00 +0.005 A ENDBRANCH 119 120 ENDBRANCH 14 119 BRANCH 10 127 ATOM 127 CB GLN A 2 -1.771 6.089 -0.208 0.00 0.00 +0.041 C BRANCH 127 128 ATOM 128 CG GLN A 2 -3.026 6.964 -0.170 0.00 0.00 +0.098 C BRANCH 128 129 ATOM 129 CD GLN A 2 -2.881 8.113 0.803 0.00 0.00 +0.211 C ATOM 130 OE1 GLN A 2 -1.950 8.249 1.587 0.00 0.00 -0.276 OA ATOM 131 NE2 GLN A 2 -3.905 9.012 0.765 0.00 0.00 -0.329 N ATOM 132 HE21 GLN A 2 -4.691 8.947 0.128 0.00 0.00 +0.145 HD ATOM 133 HE22 GLN A 2 -3.873 9.798 1.397 0.00 0.00 +0.145 HD ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 10 127 TORSDOF 26