REMARK Name = BDB052443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 9 6.970 -2.909 1.266 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C ARG A 9 5.962 -3.275 2.386 0.00 0.00 +0.234 C ATOM 3 N LYS A 10 5.191 -2.313 2.978 0.00 0.00 -0.302 N ATOM 4 H LYS A 10 4.770 -2.700 3.812 0.00 0.00 +0.150 HD ATOM 5 O ARG A 9 5.896 -4.427 2.825 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA LYS A 10 4.216 -1.544 2.197 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LYS A 10 4.303 -0.044 2.539 0.00 0.00 +0.234 C ATOM 8 N UNK A 11 5.449 0.297 3.212 0.00 0.00 -0.301 N ATOM 9 H UNK A 11 6.073 -0.450 3.493 0.00 0.00 +0.150 HD ATOM 10 O LYS A 10 3.485 0.801 2.169 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 11 5.777 1.688 3.538 0.00 0.00 +0.184 C BRANCH 11 12 ATOM 12 C UNK A 11 6.440 2.381 2.328 0.00 0.00 +0.236 C ATOM 13 N UNK A 11 5.621 2.478 1.227 0.00 0.00 -0.314 N ATOM 14 H UNK A 11 4.683 2.077 1.287 0.00 0.00 +0.149 HD ATOM 15 O UNK A 11 7.598 2.800 2.346 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C UNK A 11 6.010 3.200 0.042 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C UNK A 11 5.010 3.119 -1.108 0.00 0.00 +0.019 C BRANCH 17 18 ATOM 18 C UNK A 11 3.573 3.537 -0.779 0.00 0.00 +0.002 C BRANCH 18 19 ATOM 19 C UNK A 11 3.437 4.977 -0.265 0.00 0.00 +0.009 C BRANCH 19 20 ATOM 20 C UNK A 11 1.960 5.364 -0.128 0.00 0.00 +0.096 C BRANCH 20 21 ATOM 21 C UNK A 11 1.698 6.344 0.999 0.00 0.00 +0.213 C ATOM 22 N UNK A 11 1.810 5.781 2.246 0.00 0.00 -0.315 N ATOM 23 H UNK A 11 2.050 4.794 2.305 0.00 0.00 +0.149 HD ATOM 24 O UNK A 11 1.365 7.506 0.787 0.00 0.00 -0.276 OA BRANCH 22 25 ATOM 25 C UNK A 11 1.490 6.498 3.463 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C UNK A 11 1.453 5.580 4.685 0.00 0.00 +0.019 C BRANCH 26 27 ATOM 27 C UNK A 11 0.133 4.831 4.911 0.00 0.00 +0.002 C BRANCH 27 28 ATOM 28 C UNK A 11 -0.463 4.156 3.677 0.00 0.00 +0.009 C BRANCH 28 29 ATOM 29 C UNK A 11 -1.549 3.137 4.035 0.00 0.00 +0.096 C BRANCH 29 30 ATOM 30 C UNK A 11 -0.992 1.727 4.194 0.00 0.00 +0.214 C ATOM 31 N UNK A 11 -1.971 0.778 4.286 0.00 0.00 -0.304 N ATOM 32 H UNK A 11 -2.945 1.030 4.430 0.00 0.00 +0.149 HD ATOM 33 O UNK A 11 0.207 1.465 4.246 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C UNK A 11 -1.683 -0.639 4.129 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C UNK A 11 -0.993 -1.286 5.346 0.00 0.00 +0.231 C ATOM 36 O UNK A 11 -0.246 -2.259 5.275 0.00 0.00 -0.274 OA ATOM 37 N UNK A 11 -1.496 -0.875 6.560 0.00 0.00 -0.328 N ATOM 38 H UNK A 11 -1.121 -1.266 7.411 0.00 0.00 +0.145 HD ATOM 39 H UNK A 11 -2.119 -0.080 6.598 0.00 0.00 +0.145 HD ENDBRANCH 34 35 BRANCH 34 40 ATOM 40 C UNK A 11 -1.049 -1.004 2.775 0.00 0.00 +0.032 C BRANCH 40 41 ATOM 41 C UNK A 11 -1.739 -2.248 2.199 0.00 0.00 +0.004 C BRANCH 41 42 ATOM 42 C UNK A 11 -1.179 -2.704 0.852 0.00 0.00 +0.019 C BRANCH 42 43 ATOM 43 C UNK A 11 -1.837 -4.023 0.465 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 N UNK A 11 -1.539 -4.435 -0.911 0.00 0.00 -0.311 N ATOM 45 H UNK A 11 -0.563 -4.771 -0.963 0.00 0.00 +0.149 HD ATOM 46 C UNK A 11 -2.413 -5.402 -1.403 0.00 0.00 +0.245 C ATOM 47 O UNK A 11 -3.220 -6.036 -0.735 0.00 0.00 -0.270 OA BRANCH 46 48 ATOM 48 C UNK A 11 -2.567 -5.416 -2.868 0.00 0.00 +0.058 A ATOM 49 C UNK A 11 -2.128 -6.519 -3.640 0.00 0.00 -0.004 A ATOM 50 C UNK A 11 -2.588 -6.633 -4.968 0.00 0.00 +0.009 A ATOM 51 C UNK A 11 -3.409 -5.657 -5.532 0.00 0.00 +0.001 A ATOM 52 C UNK A 11 -3.778 -4.545 -4.779 0.00 0.00 +0.016 A ATOM 53 C UNK A 11 -3.378 -4.421 -3.445 0.00 0.00 +0.071 A BRANCH 49 54 ATOM 54 C UNK A 11 -1.192 -7.560 -3.132 0.00 0.00 +0.004 A ATOM 55 C UNK A 11 -1.593 -8.645 -2.203 0.00 0.00 +0.026 A ATOM 56 C UNK A 11 -0.622 -9.491 -1.659 0.00 0.00 +0.140 A ATOM 57 C UNK A 11 -0.952 -10.488 -0.742 0.00 0.00 +0.092 A ATOM 58 C UNK A 11 -2.278 -10.676 -0.389 0.00 0.00 +0.120 A ATOM 59 C UNK A 11 -3.269 -9.884 -0.957 0.00 0.00 +0.046 A ATOM 60 O UNK A 11 0.695 -9.416 -2.023 0.00 0.00 -0.455 OA ATOM 61 C UNK A 11 1.030 -8.618 -3.112 0.00 0.00 +0.140 A ATOM 62 C UNK A 11 2.221 -8.814 -3.710 0.00 0.00 +0.097 A ATOM 63 C UNK A 11 2.663 -7.939 -4.813 0.00 0.00 +0.183 A ATOM 64 O UNK A 11 3.765 -8.067 -5.332 0.00 0.00 -0.288 OA ATOM 65 C UNK A 11 1.765 -6.832 -5.218 0.00 0.00 +0.051 A ATOM 66 C UNK A 11 0.586 -6.651 -4.607 0.00 0.00 +0.016 A ATOM 67 C UNK A 11 -2.929 -8.877 -1.860 0.00 0.00 +0.016 A ATOM 68 C UNK A 11 0.092 -7.598 -3.588 0.00 0.00 +0.026 A BRANCH 58 69 ATOM 69 O UNK A 11 -2.666 -11.630 0.496 0.00 0.00 -0.507 OA ATOM 70 H UNK A 11 -1.878 -12.032 0.892 0.00 0.00 +0.292 HD ENDBRANCH 58 69 ENDBRANCH 49 54 BRANCH 53 71 ATOM 71 C UNK A 11 -3.888 -3.232 -2.725 0.00 0.00 +0.338 C ATOM 72 O UNK A 11 -5.023 -2.795 -2.855 0.00 0.00 -0.245 OA BRANCH 71 73 ATOM 73 O UNK A 11 -2.917 -2.504 -2.132 0.00 0.00 -0.477 OA ATOM 74 H UNK A 11 -2.122 -3.019 -1.868 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 53 71 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 75 ATOM 75 C UNK A 11 6.713 1.737 4.754 0.00 0.00 +0.187 C BRANCH 75 76 ATOM 76 O UNK A 11 6.139 1.062 5.878 0.00 0.00 -0.393 OA ATOM 77 H UNK A 11 5.188 1.311 5.917 0.00 0.00 +0.209 HD ENDBRANCH 75 76 ENDBRANCH 11 75 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 78 ATOM 78 CB LYS A 10 2.762 -2.019 2.395 0.00 0.00 +0.032 C BRANCH 78 79 ATOM 79 CG LYS A 10 2.518 -3.530 2.318 0.00 0.00 +0.003 C BRANCH 79 80 ATOM 80 CD LYS A 10 2.536 -4.216 3.693 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 CE LYS A 10 1.480 -5.311 3.860 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 NZ LYS A 10 0.124 -4.785 3.801 0.00 0.00 -0.330 NA ATOM 83 HZ1 LYS A 10 -0.462 -5.279 4.467 0.00 0.00 +0.118 HD ATOM 84 HZ2 LYS A 10 0.117 -3.817 4.158 0.00 0.00 +0.118 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 6 78 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 86 ATOM 85 C LEU A 8 6.645 -1.102 -0.542 0.00 0.00 +0.234 C ATOM 86 N ARG A 9 6.980 -1.549 0.706 0.00 0.00 -0.302 N ATOM 87 H ARG A 9 7.394 -0.805 1.273 0.00 0.00 +0.150 HD ATOM 88 O LEU A 8 6.979 0.038 -0.861 0.00 0.00 -0.274 OA BRANCH 85 89 ATOM 89 CA LEU A 8 5.872 -2.043 -1.503 0.00 0.00 +0.159 C BRANCH 89 91 ATOM 90 C HIS A 7 3.752 -0.815 -1.663 0.00 0.00 +0.234 C ATOM 91 N LEU A 8 4.844 -1.380 -2.301 0.00 0.00 -0.302 N ATOM 92 H LEU A 8 4.708 -1.736 -3.233 0.00 0.00 +0.150 HD ATOM 93 O HIS A 7 3.879 -0.214 -0.597 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 CA HIS A 7 2.342 -1.074 -2.244 0.00 0.00 +0.165 C BRANCH 94 96 ATOM 95 C VAL A 6 1.656 0.857 -3.615 0.00 0.00 +0.234 C ATOM 96 N HIS A 7 1.535 0.117 -2.469 0.00 0.00 -0.302 N ATOM 97 H HIS A 7 0.647 0.162 -1.966 0.00 0.00 +0.150 HD ATOM 98 O VAL A 6 2.676 0.809 -4.297 0.00 0.00 -0.274 OA BRANCH 95 99 ATOM 99 CA VAL A 6 0.295 1.481 -4.096 0.00 0.00 +0.161 C BRANCH 99 101 ATOM 100 C GLU A 5 -1.214 1.630 -2.107 0.00 0.00 +0.234 C ATOM 101 N VAL A 6 -0.445 2.237 -3.070 0.00 0.00 -0.302 N ATOM 102 H VAL A 6 -0.605 3.225 -3.220 0.00 0.00 +0.150 HD ATOM 103 O GLU A 5 -0.972 0.498 -1.699 0.00 0.00 -0.274 OA BRANCH 100 104 ATOM 104 CA GLU A 5 -2.546 2.348 -1.776 0.00 0.00 +0.159 C BRANCH 104 106 ATOM 105 C ALA A 4 -2.053 4.487 -0.614 0.00 0.00 +0.234 C ATOM 106 N GLU A 5 -2.455 3.817 -1.758 0.00 0.00 -0.302 N ATOM 107 H GLU A 5 -3.164 4.300 -2.297 0.00 0.00 +0.150 HD ATOM 108 O ALA A 4 -1.377 3.963 0.266 0.00 0.00 -0.274 OA BRANCH 105 109 ATOM 109 CA ALA A 4 -2.729 5.887 -0.504 0.00 0.00 +0.156 C ATOM 110 CB ALA A 4 -2.104 6.815 0.522 0.00 0.00 +0.038 C BRANCH 109 112 ATOM 111 C ARG A 3 -4.667 5.149 0.891 0.00 0.00 +0.234 C ATOM 112 N ALA A 4 -4.162 5.625 -0.308 0.00 0.00 -0.303 N ATOM 113 H ALA A 4 -4.826 6.115 -0.891 0.00 0.00 +0.149 HD ATOM 114 O ARG A 3 -4.013 5.130 1.930 0.00 0.00 -0.274 OA BRANCH 111 115 ATOM 115 CA ARG A 3 -5.999 4.363 0.789 0.00 0.00 +0.159 C BRANCH 115 117 ATOM 116 C ALA A 2 -8.059 4.207 -0.577 0.00 0.00 +0.234 C ATOM 117 N ARG A 3 -6.796 4.720 -0.387 0.00 0.00 -0.302 N ATOM 118 H ARG A 3 -6.332 4.951 -1.255 0.00 0.00 +0.150 HD ATOM 119 O ALA A 2 -8.653 3.533 0.261 0.00 0.00 -0.274 OA BRANCH 116 120 ATOM 120 CA ALA A 2 -8.730 4.663 -1.902 0.00 0.00 +0.156 C ATOM 121 CB ALA A 2 -9.575 3.569 -2.539 0.00 0.00 +0.038 C BRANCH 120 123 ATOM 122 C SER A 1 -6.848 4.635 -3.582 0.00 0.00 +0.236 C ATOM 123 N ALA A 2 -7.799 5.299 -2.841 0.00 0.00 -0.303 N ATOM 124 H ALA A 2 -8.122 6.185 -3.237 0.00 0.00 +0.149 HD ATOM 125 O SER A 1 -6.636 3.433 -3.439 0.00 0.00 -0.274 OA BRANCH 122 126 ATOM 126 CA SER A 1 -6.057 5.533 -4.574 0.00 0.00 +0.184 C BRANCH 126 128 ATOM 127 C UNK A 0 -6.165 7.742 -3.482 0.00 0.00 +0.231 C ATOM 128 N SER A 1 -5.411 6.664 -3.865 0.00 0.00 -0.301 N ATOM 129 H SER A 1 -4.510 6.899 -4.283 0.00 0.00 +0.150 HD ATOM 130 O UNK A 0 -7.391 7.763 -3.602 0.00 0.00 -0.274 OA BRANCH 127 131 ATOM 131 C UNK A 0 -5.394 8.900 -2.834 0.00 0.00 +0.200 C BRANCH 131 134 ATOM 132 C UNK A 0 -4.757 11.133 -0.960 0.00 0.00 +0.109 C ATOM 133 C UNK A 0 -6.158 10.877 -1.448 0.00 0.00 +0.210 C ATOM 134 N UNK A 0 -6.368 9.823 -2.273 0.00 0.00 -0.307 N ATOM 135 H UNK A 0 -7.332 9.741 -2.592 0.00 0.00 +0.149 HD ATOM 136 O UNK A 0 -7.113 11.582 -1.116 0.00 0.00 -0.276 OA ENDBRANCH 131 134 ENDBRANCH 127 131 ENDBRANCH 126 128 BRANCH 126 137 ATOM 137 CB SER A 1 -5.007 4.698 -5.308 0.00 0.00 +0.187 C BRANCH 137 138 ATOM 138 OG SER A 1 -3.997 5.547 -5.870 0.00 0.00 -0.393 OA ATOM 139 H SER A 1 -3.770 5.124 -6.724 0.00 0.00 +0.209 HD ENDBRANCH 137 138 ENDBRANCH 126 137 ENDBRANCH 122 126 ENDBRANCH 120 123 ENDBRANCH 116 120 ENDBRANCH 115 117 BRANCH 115 140 ATOM 140 CB ARG A 3 -5.606 2.869 0.774 0.00 0.00 +0.033 C BRANCH 140 141 ATOM 141 CG ARG A 3 -6.351 2.049 1.829 0.00 0.00 +0.023 C BRANCH 141 142 ATOM 142 CD ARG A 3 -5.417 1.086 2.572 0.00 0.00 +0.115 C BRANCH 142 143 ATOM 143 NE ARG A 3 -6.201 0.030 3.182 0.00 0.00 -0.356 N ATOM 144 HE ARG A 3 -6.709 -0.502 2.482 0.00 0.00 +0.162 HD BRANCH 143 145 ATOM 145 CZ ARG A 3 -5.685 -0.793 4.111 0.00 0.00 +0.188 C ATOM 146 NH1 ARG A 3 -4.830 -0.457 5.018 0.00 0.00 -0.269 NA ATOM 147 HH1 ARG A 3 -4.710 -1.272 5.620 0.00 0.00 +0.190 HD BRANCH 145 148 ATOM 148 NH2 ARG A 3 -6.243 -2.016 4.024 0.00 0.00 -0.370 N ATOM 149 HH21 ARG A 3 -5.771 -2.729 4.566 0.00 0.00 +0.159 HD ATOM 150 HH22 ARG A 3 -7.217 -2.019 4.321 0.00 0.00 +0.159 HD ENDBRANCH 145 148 ENDBRANCH 143 145 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 115 140 ENDBRANCH 111 115 ENDBRANCH 109 112 ENDBRANCH 105 109 ENDBRANCH 104 106 BRANCH 104 151 ATOM 151 CB GLU A 5 -3.571 1.999 -2.870 0.00 0.00 +0.043 C BRANCH 151 152 ATOM 152 CG GLU A 5 -3.945 0.525 -3.049 0.00 0.00 +0.123 C BRANCH 152 153 ATOM 153 CD GLU A 5 -4.679 0.334 -4.359 0.00 0.00 +0.305 C ATOM 154 OE1 GLU A 5 -4.588 1.106 -5.312 0.00 0.00 -0.251 OA BRANCH 153 155 ATOM 155 OE2 GLU A 5 -5.412 -0.793 -4.427 0.00 0.00 -0.481 OA ATOM 156 HE2 GLU A 5 -5.388 -1.379 -3.630 0.00 0.00 +0.295 HD ENDBRANCH 153 155 ENDBRANCH 152 153 ENDBRANCH 151 152 ENDBRANCH 104 151 ENDBRANCH 100 104 ENDBRANCH 99 101 BRANCH 99 157 ATOM 157 CB VAL A 6 0.375 2.290 -5.429 0.00 0.00 +0.012 C ATOM 158 CG2 VAL A 6 1.079 1.522 -6.563 0.00 0.00 +0.009 C ATOM 159 CG1 VAL A 6 -1.040 2.622 -5.941 0.00 0.00 +0.009 C ENDBRANCH 99 157 ENDBRANCH 95 99 ENDBRANCH 94 96 BRANCH 94 160 ATOM 160 CB HIS A 7 2.247 -2.098 -3.399 0.00 0.00 +0.086 C BRANCH 160 161 ATOM 161 CG HIS A 7 2.625 -3.480 -2.953 0.00 0.00 +0.038 A ATOM 162 ND1 HIS A 7 3.515 -4.286 -3.620 0.00 0.00 -0.348 N ATOM 163 HD1 HIS A 7 3.971 -4.105 -4.511 0.00 0.00 +0.166 HD ATOM 164 CE1 HIS A 7 3.717 -5.401 -2.854 0.00 0.00 +0.196 A ATOM 165 NE2 HIS A 7 2.952 -5.396 -1.789 0.00 0.00 -0.244 NA ATOM 166 CD2 HIS A 7 2.264 -4.209 -1.838 0.00 0.00 +0.133 A ENDBRANCH 160 161 ENDBRANCH 94 160 ENDBRANCH 90 94 ENDBRANCH 89 91 BRANCH 89 167 ATOM 167 CB LEU A 8 6.842 -2.878 -2.357 0.00 0.00 +0.034 C BRANCH 167 168 ATOM 168 CG LEU A 8 7.817 -2.141 -3.298 0.00 0.00 -0.015 C ATOM 169 CD2 LEU A 8 8.762 -3.179 -3.919 0.00 0.00 +0.007 C ATOM 170 CD1 LEU A 8 7.127 -1.369 -4.425 0.00 0.00 +0.007 C ENDBRANCH 167 168 ENDBRANCH 89 167 ENDBRANCH 85 89 ENDBRANCH 1 86 BRANCH 1 171 ATOM 171 CB ARG A 9 8.377 -3.279 1.785 0.00 0.00 +0.033 C BRANCH 171 172 ATOM 172 CG ARG A 9 8.890 -2.315 2.869 0.00 0.00 +0.023 C BRANCH 172 173 ATOM 173 CD ARG A 9 10.033 -2.918 3.690 0.00 0.00 +0.115 C BRANCH 173 174 ATOM 174 NE ARG A 9 9.563 -3.950 4.577 0.00 0.00 -0.356 N ATOM 175 HE ARG A 9 9.654 -4.906 4.244 0.00 0.00 +0.162 HD BRANCH 174 176 ATOM 176 CZ ARG A 9 8.907 -3.864 5.742 0.00 0.00 +0.188 C ATOM 177 NH1 ARG A 9 8.506 -4.952 6.304 0.00 0.00 -0.269 NA ATOM 178 HH1 ARG A 9 8.008 -4.718 7.161 0.00 0.00 +0.190 HD BRANCH 176 179 ATOM 179 NH2 ARG A 9 8.653 -2.645 6.242 0.00 0.00 -0.370 N ATOM 180 HH21 ARG A 9 9.284 -1.908 5.986 0.00 0.00 +0.159 HD ATOM 181 HH22 ARG A 9 8.342 -2.592 7.203 0.00 0.00 +0.159 HD ENDBRANCH 176 179 ENDBRANCH 174 176 ENDBRANCH 173 174 ENDBRANCH 172 173 ENDBRANCH 171 172 ENDBRANCH 1 171 TORSDOF 78