REMARK Name = BDB049981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 10 7.985 0.033 -1.541 0.00 0.00 +0.193 C ENDROOT BRANCH 1 3 ATOM 2 N ARG A 11 7.276 2.087 -2.751 0.00 0.00 -0.203 NA ATOM 3 C ARG A 10 7.458 0.739 -2.859 0.00 0.00 +0.255 C ATOM 4 O ARG A 10 7.439 0.173 -3.992 0.00 0.00 -0.272 OA BRANCH 2 5 ATOM 5 CA ARG A 11 5.816 2.475 -2.464 0.00 0.00 +0.193 C BRANCH 5 7 ATOM 6 N LYS A 12 4.047 2.336 -4.325 0.00 0.00 -0.203 NA ATOM 7 C ARG A 11 5.110 3.016 -3.809 0.00 0.00 +0.255 C ATOM 8 O ARG A 11 5.617 3.937 -4.440 0.00 0.00 -0.272 OA BRANCH 6 9 ATOM 9 CA LYS A 12 2.738 2.598 -3.700 0.00 0.00 +0.192 C BRANCH 9 11 ATOM 10 N LEU A 13 0.460 2.975 -5.162 0.00 0.00 -0.203 NA ATOM 11 C LYS A 12 1.275 2.095 -4.464 0.00 0.00 +0.255 C ATOM 12 O LYS A 12 1.003 0.915 -4.171 0.00 0.00 -0.272 OA BRANCH 10 13 ATOM 13 CA LEU A 13 -0.818 2.374 -5.720 0.00 0.00 +0.192 C BRANCH 13 15 ATOM 14 N SER A 14 -1.837 4.415 -7.068 0.00 0.00 -0.200 NA ATOM 15 C LEU A 13 -1.525 3.091 -7.077 0.00 0.00 +0.256 C ATOM 16 O LEU A 13 -2.152 2.277 -7.851 0.00 0.00 -0.272 OA BRANCH 14 17 ATOM 17 CA SER A 14 -1.032 5.503 -7.724 0.00 0.00 +0.225 C BRANCH 17 19 ATOM 18 N SER A 15 -1.507 8.149 -7.074 0.00 0.00 -0.200 NA ATOM 19 C SER A 14 -2.036 6.954 -7.430 0.00 0.00 +0.258 C ATOM 20 O SER A 14 -3.246 6.927 -7.833 0.00 0.00 -0.272 OA BRANCH 18 21 ATOM 21 CA SER A 15 -0.440 8.520 -5.839 0.00 0.00 +0.225 C BRANCH 21 23 ATOM 22 N ILE A 16 -1.648 8.733 -3.373 0.00 0.00 -0.203 NA ATOM 23 C SER A 15 -1.257 9.438 -4.548 0.00 0.00 +0.258 C ATOM 24 O SER A 15 -1.297 10.666 -4.560 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 CA ILE A 16 -2.497 9.512 -2.094 0.00 0.00 +0.189 C BRANCH 25 26 ATOM 26 C ILE A 16 -2.357 8.943 -0.562 0.00 0.00 +0.255 C ATOM 27 N GLU A 17 -3.559 8.550 0.093 0.00 0.00 -0.203 NA ATOM 28 O ILE A 16 -1.226 9.124 -0.036 0.00 0.00 -0.272 OA BRANCH 27 29 ATOM 29 CA GLU A 17 -3.630 7.343 1.343 0.00 0.00 +0.193 C BRANCH 29 30 ATOM 30 C GLU A 17 -5.279 7.204 2.119 0.00 0.00 +0.256 C ATOM 31 N SER A 18 -5.688 5.761 2.562 0.00 0.00 -0.200 NA ATOM 32 O GLU A 17 -5.880 8.284 2.628 0.00 0.00 -0.272 OA BRANCH 31 33 ATOM 33 CA SER A 18 -6.876 5.486 3.664 0.00 0.00 +0.225 C BRANCH 33 34 ATOM 34 C SER A 18 -8.667 5.280 3.634 0.00 0.00 +0.258 C ATOM 35 N ASP A 19 -9.355 4.454 2.708 0.00 0.00 -0.202 NA ATOM 36 O SER A 18 -9.313 5.868 4.600 0.00 0.00 -0.272 OA BRANCH 35 37 ATOM 37 CA ASP A 19 -10.207 3.170 3.080 0.00 0.00 +0.204 C BRANCH 37 38 ATOM 38 C ASP A 19 -11.622 2.677 2.430 0.00 0.00 +0.256 C ATOM 39 N VAL A 20 -11.548 1.936 1.265 0.00 0.00 -0.201 NA ATOM 40 O ASP A 19 -12.655 2.942 3.019 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 CA VAL A 20 -12.369 0.615 1.118 0.00 0.00 +0.218 C BRANCH 41 42 ATOM 42 CB VAL A 20 -13.297 0.295 2.309 0.00 0.00 +0.025 C ATOM 43 CG2 VAL A 20 -13.250 -1.104 3.140 0.00 0.00 +0.002 C ATOM 44 CG1 VAL A 20 -14.883 0.847 2.594 0.00 0.00 +0.002 C ENDBRANCH 41 42 BRANCH 41 45 ATOM 45 C VAL A 20 -13.204 0.210 -0.112 0.00 0.00 +0.378 C ATOM 46 OXT VAL A 20 -14.059 1.009 -0.659 0.00 0.00 -0.244 OA ATOM 47 O VAL A 20 -13.168 -1.036 -0.435 0.00 0.00 -0.244 OA ENDBRANCH 41 45 ENDBRANCH 39 41 ENDBRANCH 37 38 BRANCH 37 48 ATOM 48 CB ASP A 19 -10.508 2.972 4.767 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 CG ASP A 19 -10.848 2.564 6.216 0.00 0.00 +0.367 C ATOM 50 OD2 ASP A 19 -10.085 1.643 6.797 0.00 0.00 -0.246 OA ATOM 51 OD1 ASP A 19 -11.667 3.407 6.967 0.00 0.00 -0.246 OA ENDBRANCH 48 49 ENDBRANCH 37 48 ENDBRANCH 35 37 ENDBRANCH 33 34 BRANCH 33 52 ATOM 52 CB SER A 18 -6.512 5.942 5.108 0.00 0.00 +0.207 C ATOM 53 OG SER A 18 -6.185 6.229 6.534 0.00 0.00 -0.218 OA ENDBRANCH 33 52 ENDBRANCH 31 33 ENDBRANCH 29 30 BRANCH 29 54 ATOM 54 CB GLU A 17 -2.595 7.448 2.457 0.00 0.00 +0.037 C BRANCH 54 55 ATOM 55 CG GLU A 17 -1.464 7.227 3.818 0.00 0.00 +0.116 C BRANCH 55 56 ATOM 56 CD GLU A 17 -0.451 7.313 5.062 0.00 0.00 +0.365 C ATOM 57 OE2 GLU A 17 -0.965 7.622 6.208 0.00 0.00 -0.246 OA ATOM 58 OE1 GLU A 17 0.781 7.209 4.799 0.00 0.00 -0.246 OA ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 29 54 ENDBRANCH 27 29 ENDBRANCH 25 26 BRANCH 25 59 ATOM 59 CB ILE A 16 -3.879 10.062 -2.530 0.00 0.00 +0.036 C ATOM 60 CG2 ILE A 16 -4.121 11.683 -1.671 0.00 0.00 -0.002 C BRANCH 59 62 ATOM 61 CD1 ILE A 16 -4.330 11.561 -5.221 0.00 0.00 -0.000 C ATOM 62 CG1 ILE A 16 -4.026 10.567 -3.972 0.00 0.00 -0.002 C ENDBRANCH 59 62 ENDBRANCH 25 59 ENDBRANCH 22 25 ENDBRANCH 21 23 BRANCH 21 63 ATOM 63 CB SER A 15 0.620 9.437 -6.570 0.00 0.00 +0.207 C ATOM 64 OG SER A 15 1.674 10.340 -7.092 0.00 0.00 -0.218 OA ENDBRANCH 21 63 ENDBRANCH 18 21 ENDBRANCH 17 19 BRANCH 17 65 ATOM 65 CB SER A 14 -0.971 5.271 -9.368 0.00 0.00 +0.207 C ATOM 66 OG SER A 14 -0.871 5.151 -10.892 0.00 0.00 -0.218 OA ENDBRANCH 17 65 ENDBRANCH 14 17 ENDBRANCH 13 15 BRANCH 13 67 ATOM 67 CB LEU A 13 -1.819 1.931 -4.742 0.00 0.00 +0.025 C BRANCH 67 68 ATOM 68 CG LEU A 13 -2.841 1.633 -3.775 0.00 0.00 +0.002 C ATOM 69 CD2 LEU A 13 -3.788 2.710 -3.115 0.00 0.00 +0.000 C ATOM 70 CD1 LEU A 13 -3.802 0.332 -3.994 0.00 0.00 +0.000 C ENDBRANCH 67 68 ENDBRANCH 13 67 ENDBRANCH 10 13 ENDBRANCH 9 11 BRANCH 9 71 ATOM 71 CB LYS A 12 2.426 4.024 -3.340 0.00 0.00 +0.025 C BRANCH 71 72 ATOM 72 CG LYS A 12 1.397 5.164 -3.168 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 CD LYS A 12 -0.069 5.714 -3.263 0.00 0.00 +0.021 C BRANCH 73 74 ATOM 74 CE LYS A 12 -1.511 5.647 -3.818 0.00 0.00 +0.109 C ATOM 75 NZ LYS A 12 -2.883 5.646 -4.345 0.00 0.00 -0.131 NA ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 9 71 ENDBRANCH 6 9 ENDBRANCH 5 7 BRANCH 5 76 ATOM 76 CB ARG A 11 5.870 3.553 -1.285 0.00 0.00 +0.027 C BRANCH 76 77 ATOM 77 CG ARG A 11 6.165 4.657 -0.178 0.00 0.00 +0.028 C BRANCH 77 78 ATOM 78 CD ARG A 11 6.380 5.352 1.126 0.00 0.00 +0.129 C BRANCH 78 79 ATOM 79 NE ARG A 11 7.142 5.528 2.317 0.00 0.00 -0.234 NA ATOM 80 CZ ARG A 11 8.193 6.257 2.303 0.00 0.00 +0.284 C ATOM 81 NH2 ARG A 11 8.668 7.103 1.081 0.00 0.00 -0.104 NA ATOM 82 NH1 ARG A 11 8.891 6.518 3.506 0.00 0.00 -0.104 NA ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 5 76 ENDBRANCH 2 5 ENDBRANCH 1 3 BRANCH 1 83 ATOM 83 N ARG A 10 7.559 0.109 -0.150 0.00 0.00 -0.203 NA ATOM 84 C ARG A 9 8.430 -0.212 0.842 0.00 0.00 +0.255 C ATOM 85 O ARG A 9 9.538 -0.811 0.840 0.00 0.00 -0.272 OA BRANCH 84 86 ATOM 86 CA ARG A 9 7.957 0.633 2.197 0.00 0.00 +0.193 C BRANCH 86 87 ATOM 87 N ARG A 9 8.670 0.326 3.541 0.00 0.00 -0.203 NA ATOM 88 C GLN A 8 7.805 0.541 4.616 0.00 0.00 +0.255 C ATOM 89 O GLN A 8 8.058 1.428 5.403 0.00 0.00 -0.272 OA BRANCH 88 90 ATOM 90 CA GLN A 8 6.630 -0.481 4.818 0.00 0.00 +0.193 C BRANCH 90 91 ATOM 91 N GLN A 8 5.400 -0.152 5.577 0.00 0.00 -0.203 NA ATOM 92 C ARG A 7 4.431 0.655 5.014 0.00 0.00 +0.255 C ATOM 93 O ARG A 7 4.693 1.748 4.577 0.00 0.00 -0.272 OA BRANCH 92 94 ATOM 94 CA ARG A 7 2.863 0.144 5.263 0.00 0.00 +0.193 C BRANCH 94 95 ATOM 95 N ARG A 7 2.396 -1.347 5.161 0.00 0.00 -0.203 NA ATOM 96 C ARG A 6 2.158 -1.643 3.819 0.00 0.00 +0.255 C ATOM 97 O ARG A 6 2.978 -1.465 2.889 0.00 0.00 -0.272 OA BRANCH 96 98 ATOM 98 CA ARG A 6 0.861 -2.483 3.558 0.00 0.00 +0.193 C BRANCH 98 99 ATOM 99 N ARG A 6 0.180 -2.388 2.167 0.00 0.00 -0.203 NA ATOM 100 C LYS A 5 -0.847 -3.148 1.944 0.00 0.00 +0.255 C ATOM 101 O LYS A 5 -1.532 -3.696 2.821 0.00 0.00 -0.272 OA BRANCH 100 102 ATOM 102 CA LYS A 5 -0.968 -3.737 0.440 0.00 0.00 +0.192 C BRANCH 102 103 ATOM 103 N LYS A 5 -0.621 -3.042 -0.881 0.00 0.00 -0.203 NA ATOM 104 C LYS A 4 -0.236 -3.770 -1.927 0.00 0.00 +0.255 C ATOM 105 O LYS A 4 0.960 -3.966 -2.176 0.00 0.00 -0.272 OA BRANCH 104 106 ATOM 106 CA LYS A 4 -1.352 -4.352 -3.056 0.00 0.00 +0.192 C BRANCH 106 107 ATOM 107 N LYS A 4 -2.293 -5.452 -2.731 0.00 0.00 -0.203 NA ATOM 108 C ARG A 3 -2.846 -6.126 -3.818 0.00 0.00 +0.255 C ATOM 109 O ARG A 3 -3.934 -5.852 -4.388 0.00 0.00 -0.272 OA BRANCH 108 110 ATOM 110 CA ARG A 3 -1.874 -7.248 -4.410 0.00 0.00 +0.193 C BRANCH 110 111 ATOM 111 N ARG A 3 -2.241 -8.657 -4.183 0.00 0.00 -0.202 NA ATOM 112 C GLY A 2 -2.874 -8.970 -2.981 0.00 0.00 +0.264 C ATOM 113 O GLY A 2 -4.084 -8.700 -2.750 0.00 0.00 -0.271 OA BRANCH 112 114 ATOM 114 CA GLY A 2 -2.135 -9.709 -1.912 0.00 0.00 +0.201 C BRANCH 114 115 ATOM 115 N GLY A 2 -1.046 -10.774 -1.056 0.00 0.00 -0.195 NA ATOM 116 C TYR A 1 -1.279 -11.077 0.260 0.00 0.00 +0.254 C ATOM 117 O TYR A 1 -1.637 -12.194 0.589 0.00 0.00 -0.272 OA BRANCH 116 118 ATOM 118 CA TYR A 1 -1.111 -9.855 1.307 0.00 0.00 +0.192 C ATOM 119 N TYR A 1 -2.436 -9.692 2.033 0.00 0.00 -0.129 NA BRANCH 118 120 ATOM 120 CB TYR A 1 -0.100 -10.019 2.405 0.00 0.00 +0.048 C BRANCH 120 121 ATOM 121 CG TYR A 1 0.997 -10.195 3.432 0.00 0.00 -0.037 A ATOM 122 CD2 TYR A 1 1.171 -11.467 3.978 0.00 0.00 +0.008 A ATOM 123 CE2 TYR A 1 2.069 -11.621 4.999 0.00 0.00 +0.051 A ATOM 124 CZ TYR A 1 2.955 -10.519 5.370 0.00 0.00 +0.179 A ATOM 125 OH TYR A 1 3.839 -10.793 6.233 0.00 0.00 -0.288 OA ATOM 126 CE1 TYR A 1 2.720 -9.211 4.759 0.00 0.00 +0.051 A ATOM 127 CD1 TYR A 1 1.647 -9.011 3.867 0.00 0.00 +0.008 A ENDBRANCH 120 121 ENDBRANCH 118 120 ENDBRANCH 116 118 ENDBRANCH 114 115 ENDBRANCH 112 114 ENDBRANCH 110 111 BRANCH 110 128 ATOM 128 CB ARG A 3 -2.082 -6.886 -5.944 0.00 0.00 +0.027 C BRANCH 128 129 ATOM 129 CG ARG A 3 -2.467 -6.189 -7.449 0.00 0.00 +0.028 C BRANCH 129 130 ATOM 130 CD ARG A 3 -3.106 -5.250 -8.511 0.00 0.00 +0.129 C BRANCH 130 131 ATOM 131 NE ARG A 3 -3.264 -4.150 -9.308 0.00 0.00 -0.234 NA ATOM 132 CZ ARG A 3 -2.179 -3.695 -9.957 0.00 0.00 +0.284 C ATOM 133 NH2 ARG A 3 -2.501 -2.550 -10.873 0.00 0.00 -0.104 NA ATOM 134 NH1 ARG A 3 -0.806 -4.278 -9.999 0.00 0.00 -0.104 NA ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 110 128 ENDBRANCH 108 110 ENDBRANCH 106 107 BRANCH 106 135 ATOM 135 CB LYS A 4 -1.938 -3.287 -4.002 0.00 0.00 +0.025 C BRANCH 135 136 ATOM 136 CG LYS A 4 -2.314 -2.301 -5.108 0.00 0.00 +0.003 C BRANCH 136 137 ATOM 137 CD LYS A 4 -2.689 -1.303 -6.200 0.00 0.00 +0.021 C BRANCH 137 138 ATOM 138 CE LYS A 4 -3.350 -0.729 -7.630 0.00 0.00 +0.109 C ATOM 139 NZ LYS A 4 -4.158 -0.491 -8.940 0.00 0.00 -0.131 NA ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 106 135 ENDBRANCH 104 106 ENDBRANCH 102 103 BRANCH 102 140 ATOM 140 CB LYS A 5 -0.430 -5.131 0.518 0.00 0.00 +0.025 C BRANCH 140 141 ATOM 141 CG LYS A 5 0.274 -6.469 0.067 0.00 0.00 +0.003 C BRANCH 141 142 ATOM 142 CD LYS A 5 0.978 -7.691 -0.554 0.00 0.00 +0.021 C BRANCH 142 143 ATOM 143 CE LYS A 5 1.668 -8.953 -1.113 0.00 0.00 +0.109 C ATOM 144 NZ LYS A 5 2.074 -10.267 -1.656 0.00 0.00 -0.131 NA ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 102 140 ENDBRANCH 100 102 ENDBRANCH 98 99 BRANCH 98 145 ATOM 145 CB ARG A 6 1.137 -3.902 3.836 0.00 0.00 +0.027 C BRANCH 145 146 ATOM 146 CG ARG A 6 0.501 -5.261 4.211 0.00 0.00 +0.028 C BRANCH 146 147 ATOM 147 CD ARG A 6 -0.732 -5.599 5.045 0.00 0.00 +0.129 C BRANCH 147 148 ATOM 148 NE ARG A 6 -1.961 -5.220 5.452 0.00 0.00 -0.234 NA ATOM 149 CZ ARG A 6 -2.054 -4.008 5.810 0.00 0.00 +0.284 C ATOM 150 NH2 ARG A 6 -0.972 -3.466 6.582 0.00 0.00 -0.104 NA ATOM 151 NH1 ARG A 6 -3.343 -3.377 5.943 0.00 0.00 -0.104 NA ENDBRANCH 147 148 ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 98 145 ENDBRANCH 96 98 ENDBRANCH 94 95 BRANCH 94 152 ATOM 152 CB ARG A 7 2.592 0.610 6.734 0.00 0.00 +0.027 C BRANCH 152 153 ATOM 153 CG ARG A 7 3.126 1.050 8.141 0.00 0.00 +0.028 C BRANCH 153 154 ATOM 154 CD ARG A 7 4.122 0.757 9.381 0.00 0.00 +0.129 C BRANCH 154 155 ATOM 155 NE ARG A 7 4.944 -0.319 9.425 0.00 0.00 -0.234 NA ATOM 156 CZ ARG A 7 6.083 -0.084 8.733 0.00 0.00 +0.284 C ATOM 157 NH2 ARG A 7 6.771 1.279 8.725 0.00 0.00 -0.104 NA ATOM 158 NH1 ARG A 7 6.822 -1.252 8.195 0.00 0.00 -0.104 NA ENDBRANCH 154 155 ENDBRANCH 153 154 ENDBRANCH 152 153 ENDBRANCH 94 152 ENDBRANCH 92 94 ENDBRANCH 90 91 BRANCH 90 159 ATOM 159 CB GLN A 8 6.292 -1.413 3.724 0.00 0.00 +0.035 C BRANCH 159 160 ATOM 160 CG GLN A 8 5.770 -2.278 2.549 0.00 0.00 +0.090 C BRANCH 160 161 ATOM 161 CD GLN A 8 5.633 -3.280 1.595 0.00 0.00 +0.261 C ATOM 162 OE1 GLN A 8 6.648 -3.968 1.372 0.00 0.00 -0.272 OA ATOM 163 NE2 GLN A 8 4.368 -3.738 1.001 0.00 0.00 -0.088 NA ENDBRANCH 160 161 ENDBRANCH 159 160 ENDBRANCH 90 159 ENDBRANCH 88 90 ENDBRANCH 86 87 BRANCH 86 164 ATOM 164 CB ARG A 9 8.459 1.977 1.864 0.00 0.00 +0.027 C BRANCH 164 165 ATOM 165 CG ARG A 9 9.152 3.030 0.944 0.00 0.00 +0.028 C BRANCH 165 166 ATOM 166 CD ARG A 9 9.915 3.860 -0.106 0.00 0.00 +0.129 C BRANCH 166 167 ATOM 167 NE ARG A 9 10.665 4.868 -0.606 0.00 0.00 -0.234 NA ATOM 168 CZ ARG A 9 10.570 5.462 -1.754 0.00 0.00 +0.284 C ATOM 169 NH2 ARG A 9 10.952 6.888 -1.734 0.00 0.00 -0.104 NA ATOM 170 NH1 ARG A 9 9.961 4.913 -2.902 0.00 0.00 -0.104 NA ENDBRANCH 166 167 ENDBRANCH 165 166 ENDBRANCH 164 165 ENDBRANCH 86 164 ENDBRANCH 84 86 ENDBRANCH 1 83 BRANCH 1 171 ATOM 171 CB ARG A 10 8.064 -1.508 -1.957 0.00 0.00 +0.027 C BRANCH 171 172 ATOM 172 CG ARG A 10 7.937 -2.796 -2.933 0.00 0.00 +0.028 C BRANCH 172 173 ATOM 173 CD ARG A 10 7.444 -3.942 -3.926 0.00 0.00 +0.129 C BRANCH 173 174 ATOM 174 NE ARG A 10 6.459 -4.371 -4.740 0.00 0.00 -0.234 NA ATOM 175 CZ ARG A 10 5.240 -4.065 -4.692 0.00 0.00 +0.284 C ATOM 176 NH2 ARG A 10 4.682 -2.893 -3.872 0.00 0.00 -0.104 NA ATOM 177 NH1 ARG A 10 4.257 -4.827 -5.554 0.00 0.00 -0.104 NA ENDBRANCH 173 174 ENDBRANCH 172 173 ENDBRANCH 171 172 ENDBRANCH 1 171 TORSDOF 93