REMARK Name = BDB054210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 10 -0.832 1.914 -3.297 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N SER A 11 0.046 1.435 -1.029 0.00 0.00 -0.301 N ATOM 3 H SER A 11 -0.161 2.405 -0.796 0.00 0.00 +0.150 HD ATOM 4 C ARG A 10 -0.420 0.902 -2.211 0.00 0.00 +0.234 C ATOM 5 O ARG A 10 -0.449 -0.317 -2.409 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA SER A 11 0.337 0.547 0.103 0.00 0.00 +0.184 C BRANCH 6 9 ATOM 7 N ILE A 12 0.530 0.634 2.562 0.00 0.00 -0.302 N ATOM 8 H ILE A 12 0.053 -0.263 2.560 0.00 0.00 +0.150 HD ATOM 9 C SER A 11 0.481 1.372 1.396 0.00 0.00 +0.236 C ATOM 10 O SER A 11 0.566 2.603 1.397 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA ILE A 12 0.844 1.253 3.854 0.00 0.00 +0.162 C BRANCH 11 14 ATOM 12 N HIS A 13 -0.620 3.192 3.909 0.00 0.00 -0.302 N ATOM 13 H HIS A 13 -0.220 3.337 2.975 0.00 0.00 +0.150 HD ATOM 14 C ILE A 12 -0.441 1.914 4.403 0.00 0.00 +0.234 C ATOM 15 O ILE A 12 -1.211 1.389 5.198 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA HIS A 13 -1.785 4.003 4.242 0.00 0.00 +0.165 C BRANCH 16 19 ATOM 17 N GLU A 14 -3.920 4.673 3.169 0.00 0.00 -0.302 N ATOM 18 H GLU A 14 -4.014 5.326 3.939 0.00 0.00 +0.150 HD ATOM 19 C HIS A 13 -2.756 3.941 3.042 0.00 0.00 +0.234 C ATOM 20 O HIS A 13 -2.550 3.237 2.055 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA GLU A 14 -4.803 4.884 2.013 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 N ILE A 15 -5.974 2.871 2.732 0.00 0.00 -0.302 N ATOM 23 H ILE A 15 -5.550 3.119 3.618 0.00 0.00 +0.150 HD ATOM 24 C GLU A 14 -5.529 3.569 1.628 0.00 0.00 +0.234 C ATOM 25 O GLU A 14 -5.821 3.262 0.478 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA ILE A 15 -6.831 1.686 2.672 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C ILE A 15 -6.053 0.453 2.103 0.00 0.00 +0.237 C ATOM 28 N PRO A 16 -4.912 0.028 2.771 0.00 0.00 -0.288 N ATOM 29 CA PRO A 16 -4.327 -1.306 2.503 0.00 0.00 +0.162 C ATOM 30 CB PRO A 16 -3.381 -1.548 3.690 0.00 0.00 +0.033 C ATOM 31 CG PRO A 16 -3.960 -0.686 4.796 0.00 0.00 +0.021 C ATOM 32 CD PRO A 16 -4.407 0.547 4.034 0.00 0.00 +0.109 C ATOM 33 O ILE A 15 -6.485 -0.190 1.142 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 34 C PRO A 16 -3.568 -1.483 1.161 0.00 0.00 +0.234 C ATOM 35 N ARG A 17 -4.389 -1.506 0.057 0.00 0.00 -0.301 N ATOM 36 H ARG A 17 -5.362 -1.217 0.180 0.00 0.00 +0.150 HD ATOM 37 O PRO A 16 -2.353 -1.674 1.099 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 CA ARG A 17 -3.920 -1.792 -1.306 0.00 0.00 +0.182 C BRANCH 38 39 ATOM 39 C ARG A 17 -4.998 -1.291 -2.272 0.00 0.00 +0.325 C ATOM 40 O ARG A 17 -6.205 -1.411 -2.115 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 OXT ARG A 17 -4.463 -0.700 -3.361 0.00 0.00 -0.479 OA ATOM 42 HXT ARG A 17 -5.161 -0.097 -3.743 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 CB ARG A 17 -3.700 -3.297 -1.507 0.00 0.00 +0.035 C BRANCH 43 44 ATOM 44 CG ARG A 17 -3.222 -3.644 -2.924 0.00 0.00 +0.023 C BRANCH 44 45 ATOM 45 CD ARG A 17 -2.898 -5.129 -3.111 0.00 0.00 +0.115 C BRANCH 45 46 ATOM 46 NE ARG A 17 -4.092 -5.953 -2.971 0.00 0.00 -0.356 N ATOM 47 HE ARG A 17 -4.882 -5.562 -3.471 0.00 0.00 +0.162 HD BRANCH 46 48 ATOM 48 CZ ARG A 17 -4.428 -6.612 -1.839 0.00 0.00 +0.188 C ATOM 49 NH1 ARG A 17 -5.635 -6.808 -1.447 0.00 0.00 -0.269 NA ATOM 50 HH1 ARG A 17 -6.281 -6.380 -2.114 0.00 0.00 +0.190 HD BRANCH 48 51 ATOM 51 NH2 ARG A 17 -3.416 -7.108 -1.104 0.00 0.00 -0.370 N ATOM 52 HH21 ARG A 17 -3.792 -7.729 -0.394 0.00 0.00 +0.159 HD ATOM 53 HH22 ARG A 17 -2.724 -7.582 -1.673 0.00 0.00 +0.159 HD ENDBRANCH 48 51 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 35 38 ENDBRANCH 29 34 ENDBRANCH 26 27 BRANCH 26 54 ATOM 54 CB ILE A 15 -8.200 1.950 1.978 0.00 0.00 +0.015 C ATOM 55 CG2 ILE A 15 -9.187 0.792 2.224 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 CD1 ILE A 15 -9.123 3.453 3.884 0.00 0.00 +0.004 C ATOM 57 CG1 ILE A 15 -8.866 3.288 2.391 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 26 54 ENDBRANCH 22 26 ENDBRANCH 21 24 BRANCH 21 58 ATOM 58 CB GLU A 14 -4.082 5.572 0.852 0.00 0.00 +0.043 C BRANCH 58 59 ATOM 59 CG GLU A 14 -5.033 6.253 -0.125 0.00 0.00 +0.123 C BRANCH 59 60 ATOM 60 CD GLU A 14 -4.245 7.092 -1.087 0.00 0.00 +0.305 C ATOM 61 OE1 GLU A 14 -3.614 6.694 -2.051 0.00 0.00 -0.251 OA BRANCH 60 62 ATOM 62 OE2 GLU A 14 -4.228 8.396 -0.750 0.00 0.00 -0.481 OA ATOM 63 HE2 GLU A 14 -3.668 8.812 -1.436 0.00 0.00 +0.295 HD ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 21 58 ENDBRANCH 17 21 ENDBRANCH 16 19 BRANCH 16 64 ATOM 64 CB HIS A 13 -1.312 5.431 4.564 0.00 0.00 +0.086 C BRANCH 64 65 ATOM 65 CG HIS A 13 -2.228 6.172 5.476 0.00 0.00 +0.038 A ATOM 66 ND1 HIS A 13 -2.494 5.779 6.768 0.00 0.00 -0.348 N ATOM 67 HD1 HIS A 13 -2.126 4.962 7.242 0.00 0.00 +0.166 HD ATOM 68 CE1 HIS A 13 -3.404 6.657 7.285 0.00 0.00 +0.196 A ATOM 69 NE2 HIS A 13 -3.680 7.619 6.431 0.00 0.00 -0.244 NA ATOM 70 CD2 HIS A 13 -2.947 7.336 5.309 0.00 0.00 +0.133 A ENDBRANCH 64 65 ENDBRANCH 16 64 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 71 ATOM 71 CB ILE A 12 1.481 0.226 4.819 0.00 0.00 +0.015 C ATOM 72 CG2 ILE A 12 2.883 -0.153 4.316 0.00 0.00 +0.010 C BRANCH 71 73 ATOM 73 CG1 ILE A 12 1.590 0.684 6.293 0.00 0.00 +0.002 C ATOM 74 CD1 ILE A 12 2.300 2.013 6.518 0.00 0.00 +0.004 C ENDBRANCH 71 73 ENDBRANCH 11 71 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 75 ATOM 75 CB SER A 11 1.602 -0.310 -0.122 0.00 0.00 +0.187 C BRANCH 75 76 ATOM 76 OG SER A 11 2.808 0.463 -0.177 0.00 0.00 -0.393 OA ATOM 77 H SER A 11 2.663 1.128 -0.877 0.00 0.00 +0.209 HD ENDBRANCH 75 76 ENDBRANCH 6 75 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 78 ATOM 78 N ARG A 10 -0.264 1.348 -4.519 0.00 0.00 -0.303 N ATOM 79 H ARG A 10 -0.483 0.362 -4.685 0.00 0.00 +0.149 HD ATOM 80 C GLY A 9 0.211 2.073 -5.580 0.00 0.00 +0.231 C ATOM 81 O GLY A 9 0.228 3.305 -5.588 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA GLY A 9 0.630 1.250 -6.809 0.00 0.00 +0.200 C BRANCH 82 83 ATOM 83 N GLY A 9 1.218 -0.043 -6.477 0.00 0.00 -0.305 N ATOM 84 H GLY A 9 2.207 -0.195 -6.683 0.00 0.00 +0.149 HD ATOM 85 C ALA A 8 0.453 -1.143 -6.169 0.00 0.00 +0.233 C ATOM 86 O ALA A 8 -0.774 -1.072 -6.134 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 CA ALA A 8 1.237 -2.453 -5.948 0.00 0.00 +0.156 C ATOM 88 CB ALA A 8 0.296 -3.550 -5.466 0.00 0.00 +0.038 C BRANCH 87 89 ATOM 89 N ALA A 8 2.359 -2.285 -5.015 0.00 0.00 -0.303 N ATOM 90 H ALA A 8 2.151 -2.290 -4.018 0.00 0.00 +0.149 HD ATOM 91 C GLU A 7 3.567 -1.754 -5.423 0.00 0.00 +0.234 C ATOM 92 O GLU A 7 3.722 -1.342 -6.573 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA GLU A 7 4.667 -1.752 -4.339 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N GLU A 7 4.878 -3.156 -3.978 0.00 0.00 -0.302 N ATOM 95 H GLU A 7 4.100 -3.775 -4.183 0.00 0.00 +0.150 HD ATOM 96 C LYS A 6 5.667 -3.507 -2.901 0.00 0.00 +0.234 C ATOM 97 O LYS A 6 6.444 -2.712 -2.377 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA LYS A 6 5.568 -4.993 -2.448 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 N LYS A 6 4.454 -5.683 -3.119 0.00 0.00 -0.302 N ATOM 100 H LYS A 6 4.581 -5.737 -4.127 0.00 0.00 +0.150 HD ATOM 101 C VAL A 5 3.118 -5.616 -2.831 0.00 0.00 +0.234 C ATOM 102 O VAL A 5 2.374 -5.648 -3.817 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 CA VAL A 5 2.556 -5.762 -1.389 0.00 0.00 +0.161 C BRANCH 103 104 ATOM 104 N VAL A 5 3.303 -5.193 -0.277 0.00 0.00 -0.302 N ATOM 105 H VAL A 5 3.485 -5.803 0.508 0.00 0.00 +0.150 HD ATOM 106 C THR A 4 3.527 -3.838 -0.126 0.00 0.00 +0.236 C ATOM 107 O THR A 4 3.289 -3.028 -1.019 0.00 0.00 -0.274 OA BRANCH 106 108 ATOM 108 CA THR A 4 4.175 -3.467 1.220 0.00 0.00 +0.187 C BRANCH 108 109 ATOM 109 N THR A 4 4.767 -2.128 1.139 0.00 0.00 -0.300 N ATOM 110 H THR A 4 4.131 -1.359 0.949 0.00 0.00 +0.150 HD ATOM 111 C ALA A 3 6.066 -2.031 0.682 0.00 0.00 +0.234 C ATOM 112 O ALA A 3 6.761 -3.046 0.562 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 CA ALA A 3 6.703 -0.626 0.611 0.00 0.00 +0.156 C ATOM 114 CB ALA A 3 7.419 -0.432 1.957 0.00 0.00 +0.038 C BRANCH 113 115 ATOM 115 N ALA A 3 5.868 0.547 0.319 0.00 0.00 -0.303 N ATOM 116 H ALA A 3 4.849 0.488 0.280 0.00 0.00 +0.149 HD ATOM 117 C VAL A 2 6.490 1.748 0.034 0.00 0.00 +0.234 C ATOM 118 O VAL A 2 7.707 1.817 -0.162 0.00 0.00 -0.274 OA BRANCH 117 119 ATOM 119 CA VAL A 2 5.644 3.046 0.087 0.00 0.00 +0.161 C BRANCH 119 120 ATOM 120 N VAL A 2 4.599 3.064 -0.945 0.00 0.00 -0.302 N ATOM 121 H VAL A 2 4.800 2.495 -1.761 0.00 0.00 +0.150 HD ATOM 122 C LEU A 1 3.954 4.263 -1.224 0.00 0.00 +0.230 C ATOM 123 O LEU A 1 3.727 5.116 -0.367 0.00 0.00 -0.274 OA BRANCH 122 124 ATOM 124 CA LEU A 1 3.616 4.486 -2.720 0.00 0.00 +0.138 C BRANCH 124 125 ATOM 125 N LEU A 1 2.823 3.354 -3.272 0.00 0.00 -0.320 NA ATOM 126 H1 LEU A 1 1.935 3.331 -2.760 0.00 0.00 +0.119 HD ATOM 127 H2 LEU A 1 2.519 3.645 -4.216 0.00 0.00 +0.119 HD ENDBRANCH 124 125 BRANCH 124 128 ATOM 128 CB LEU A 1 2.981 5.874 -2.962 0.00 0.00 +0.031 C BRANCH 128 129 ATOM 129 CG LEU A 1 1.532 6.041 -2.442 0.00 0.00 -0.015 C ATOM 130 CD2 LEU A 1 1.393 7.300 -1.579 0.00 0.00 +0.007 C ATOM 131 CD1 LEU A 1 0.549 6.135 -3.611 0.00 0.00 +0.007 C ENDBRANCH 128 129 ENDBRANCH 124 128 ENDBRANCH 122 124 ENDBRANCH 119 120 BRANCH 119 132 ATOM 132 CB VAL A 2 5.208 3.417 1.530 0.00 0.00 +0.012 C ATOM 133 CG2 VAL A 2 4.034 2.600 2.058 0.00 0.00 +0.009 C ATOM 134 CG1 VAL A 2 6.373 3.366 2.524 0.00 0.00 +0.009 C ENDBRANCH 119 132 ENDBRANCH 117 119 ENDBRANCH 113 115 ENDBRANCH 111 113 ENDBRANCH 108 109 BRANCH 108 135 ATOM 135 CB THR A 4 3.204 -3.670 2.401 0.00 0.00 +0.141 C ATOM 136 CG2 THR A 4 3.936 -3.601 3.738 0.00 0.00 +0.040 C BRANCH 135 137 ATOM 137 OG1 THR A 4 2.144 -2.718 2.387 0.00 0.00 -0.390 OA ATOM 138 HG1 THR A 4 1.583 -2.887 3.164 0.00 0.00 +0.210 HD ENDBRANCH 135 137 ENDBRANCH 108 135 ENDBRANCH 106 108 ENDBRANCH 103 104 BRANCH 103 139 ATOM 139 CB VAL A 5 1.019 -5.511 -1.312 0.00 0.00 +0.012 C ATOM 140 CG2 VAL A 5 0.416 -6.098 -0.029 0.00 0.00 +0.009 C ATOM 141 CG1 VAL A 5 0.601 -4.045 -1.446 0.00 0.00 +0.009 C ENDBRANCH 103 139 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 142 ATOM 142 CB LYS A 6 6.897 -5.713 -2.751 0.00 0.00 +0.032 C BRANCH 142 143 ATOM 143 CG LYS A 6 7.269 -6.783 -1.710 0.00 0.00 +0.003 C BRANCH 143 144 ATOM 144 CD LYS A 6 6.297 -7.965 -1.651 0.00 0.00 +0.015 C BRANCH 144 145 ATOM 145 CE LYS A 6 6.635 -8.978 -0.555 0.00 0.00 +0.077 C BRANCH 145 146 ATOM 146 NZ LYS A 6 7.900 -9.667 -0.767 0.00 0.00 -0.330 NA ATOM 147 HZ1 LYS A 6 7.923 -10.086 -1.697 0.00 0.00 +0.118 HD ATOM 148 HZ2 LYS A 6 8.675 -9.008 -0.742 0.00 0.00 +0.118 HD ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 98 142 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 149 ATOM 149 CB GLU A 7 5.957 -1.052 -4.819 0.00 0.00 +0.043 C BRANCH 149 150 ATOM 150 CG GLU A 7 6.360 0.131 -3.939 0.00 0.00 +0.123 C BRANCH 150 151 ATOM 151 CD GLU A 7 5.436 1.305 -4.100 0.00 0.00 +0.305 C ATOM 152 OE1 GLU A 7 5.660 2.317 -4.743 0.00 0.00 -0.251 OA BRANCH 151 153 ATOM 153 OE2 GLU A 7 4.291 1.161 -3.401 0.00 0.00 -0.481 OA ATOM 154 HE2 GLU A 7 3.734 1.967 -3.575 0.00 0.00 +0.295 HD ENDBRANCH 151 153 ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 93 149 ENDBRANCH 91 93 ENDBRANCH 87 89 ENDBRANCH 85 87 ENDBRANCH 82 83 ENDBRANCH 80 82 ENDBRANCH 1 78 BRANCH 1 155 ATOM 155 CB ARG A 10 -2.356 2.012 -3.428 0.00 0.00 +0.033 C BRANCH 155 156 ATOM 156 CG ARG A 10 -2.958 3.215 -2.696 0.00 0.00 +0.023 C BRANCH 156 157 ATOM 157 CD ARG A 10 -4.454 3.361 -3.005 0.00 0.00 +0.115 C BRANCH 157 158 ATOM 158 NE ARG A 10 -5.233 2.483 -2.149 0.00 0.00 -0.356 N ATOM 159 HE ARG A 10 -5.430 2.901 -1.236 0.00 0.00 +0.162 HD BRANCH 158 160 ATOM 160 CZ ARG A 10 -6.230 1.701 -2.618 0.00 0.00 +0.188 C ATOM 161 NH1 ARG A 10 -6.292 1.193 -3.801 0.00 0.00 -0.269 NA ATOM 162 HH1 ARG A 10 -7.181 0.674 -3.845 0.00 0.00 +0.190 HD BRANCH 160 163 ATOM 163 NH2 ARG A 10 -7.106 1.351 -1.660 0.00 0.00 -0.370 N ATOM 164 HH21 ARG A 10 -7.475 0.409 -1.776 0.00 0.00 +0.159 HD ATOM 165 HH22 ARG A 10 -6.709 1.404 -0.724 0.00 0.00 +0.159 HD ENDBRANCH 160 163 ENDBRANCH 158 160 ENDBRANCH 157 158 ENDBRANCH 156 157 ENDBRANCH 155 156 ENDBRANCH 1 155 TORSDOF 73