REMARK Name = BDB058211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 9 -0.701 -2.121 -2.297 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 9 0.406 -1.450 -1.559 0.00 0.00 -0.302 N ATOM 3 H HIS A 9 0.911 -2.131 -0.982 0.00 0.00 +0.150 HD ATOM 4 C HIS A 8 1.295 -0.615 -2.223 0.00 0.00 +0.234 C ATOM 5 O HIS A 8 1.015 -0.110 -3.310 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA HIS A 8 2.500 -0.128 -1.373 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N HIS A 8 3.005 -1.092 -0.408 0.00 0.00 -0.302 N ATOM 8 H HIS A 8 2.904 -0.871 0.583 0.00 0.00 +0.150 HD ATOM 9 C LEU A 7 3.537 -2.315 -0.764 0.00 0.00 +0.234 C ATOM 10 O LEU A 7 3.645 -2.687 -1.925 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA LEU A 7 3.913 -3.185 0.456 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 7 3.443 -4.557 0.348 0.00 0.00 -0.302 N ATOM 13 H LEU A 7 3.868 -5.203 0.998 0.00 0.00 +0.150 HD ATOM 14 C ILE A 6 2.088 -4.769 0.123 0.00 0.00 +0.234 C ATOM 15 O ILE A 6 1.341 -3.865 -0.250 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ILE A 6 1.623 -6.209 0.447 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 N ILE A 6 1.601 -6.293 1.912 0.00 0.00 -0.302 N ATOM 18 H ILE A 6 2.502 -6.418 2.371 0.00 0.00 +0.150 HD ATOM 19 C PRO A 5 0.637 -5.680 2.696 0.00 0.00 +0.234 C ATOM 20 O PRO A 5 -0.361 -5.128 2.242 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PRO A 5 1.021 -5.627 4.192 0.00 0.00 +0.162 C ATOM 22 N PRO A 5 1.589 -4.303 4.476 0.00 0.00 -0.288 N ATOM 23 C LEU A 4 2.852 -3.984 4.035 0.00 0.00 +0.237 C ATOM 24 O LEU A 4 3.511 -4.831 3.410 0.00 0.00 -0.274 OA ATOM 25 CD PRO A 5 0.635 -3.475 5.199 0.00 0.00 +0.109 C ATOM 26 CG PRO A 5 -0.650 -4.286 5.273 0.00 0.00 +0.021 C ATOM 27 CB PRO A 5 -0.190 -5.727 5.115 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 CA LEU A 4 3.540 -2.647 4.427 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LEU A 4 2.706 -1.472 4.655 0.00 0.00 -0.302 N ATOM 30 H LEU A 4 2.241 -1.380 5.555 0.00 0.00 +0.150 HD ATOM 31 C GLN A 3 2.418 -0.535 3.687 0.00 0.00 +0.234 C ATOM 32 O GLN A 3 2.768 -0.668 2.514 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA GLN A 3 1.509 0.641 4.165 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N GLN A 3 1.741 0.991 5.576 0.00 0.00 -0.302 N ATOM 35 H GLN A 3 2.422 1.715 5.801 0.00 0.00 +0.150 HD ATOM 36 C LEU A 2 1.039 0.408 6.607 0.00 0.00 +0.234 C ATOM 37 O LEU A 2 0.218 -0.488 6.399 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 CA LEU A 2 1.359 0.957 8.007 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 N LEU A 2 0.706 2.255 8.133 0.00 0.00 -0.303 N ATOM 40 H LEU A 2 -0.316 2.279 8.144 0.00 0.00 +0.149 HD ATOM 41 C SER A 1 1.331 3.435 7.807 0.00 0.00 +0.233 C ATOM 42 O SER A 1 2.490 3.479 7.393 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA SER A 1 0.464 4.688 8.049 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N SER A 1 1.315 5.896 8.083 0.00 0.00 -0.318 NA ATOM 45 H1 SER A 1 1.989 5.779 8.845 0.00 0.00 +0.119 HD ATOM 46 H2 SER A 1 1.900 5.894 7.242 0.00 0.00 +0.119 HD ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 CB SER A 1 -0.620 4.779 6.969 0.00 0.00 +0.183 C BRANCH 47 48 ATOM 48 OG SER A 1 -1.581 3.725 7.135 0.00 0.00 -0.393 OA ATOM 49 H SER A 1 -2.299 3.912 6.500 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 50 ATOM 50 CB LEU A 2 0.860 0.026 9.126 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 CG LEU A 2 1.582 -1.332 9.211 0.00 0.00 -0.015 C ATOM 52 CD2 LEU A 2 3.065 -1.187 9.556 0.00 0.00 +0.007 C ATOM 53 CD1 LEU A 2 0.893 -2.217 10.255 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 54 ATOM 54 CB GLN A 3 1.694 1.881 3.277 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 CG GLN A 3 0.790 1.843 2.045 0.00 0.00 +0.098 C BRANCH 55 56 ATOM 56 CD GLN A 3 1.202 2.901 1.044 0.00 0.00 +0.211 C ATOM 57 OE1 GLN A 3 2.309 2.938 0.518 0.00 0.00 -0.276 OA ATOM 58 NE2 GLN A 3 0.244 3.811 0.719 0.00 0.00 -0.329 N ATOM 59 HE21 GLN A 3 -0.580 3.977 1.287 0.00 0.00 +0.145 HD ATOM 60 HE22 GLN A 3 0.519 4.594 0.135 0.00 0.00 +0.145 HD ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 33 54 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 61 ATOM 61 CB LEU A 4 4.434 -2.911 5.654 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 CG LEU A 4 5.424 -1.774 5.991 0.00 0.00 -0.015 C ATOM 63 CD2 LEU A 4 6.393 -1.476 4.844 0.00 0.00 +0.007 C ATOM 64 CD1 LEU A 4 6.225 -2.134 7.247 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 28 61 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 65 ATOM 65 CB ILE A 6 0.316 -6.644 -0.261 0.00 0.00 +0.015 C ATOM 66 CG2 ILE A 6 0.511 -6.613 -1.784 0.00 0.00 +0.010 C BRANCH 65 67 ATOM 67 CG1 ILE A 6 -0.110 -8.058 0.203 0.00 0.00 +0.002 C ATOM 68 CD1 ILE A 6 -1.444 -8.530 -0.362 0.00 0.00 +0.004 C ENDBRANCH 65 67 ENDBRANCH 16 65 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 69 ATOM 69 CB LEU A 7 5.413 -3.077 0.767 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 CG LEU A 7 6.397 -3.515 -0.338 0.00 0.00 -0.015 C ATOM 71 CD2 LEU A 7 6.303 -5.005 -0.672 0.00 0.00 +0.007 C ATOM 72 CD1 LEU A 7 7.828 -3.178 0.096 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 11 69 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 73 ATOM 73 CB HIS A 8 3.568 0.656 -2.149 0.00 0.00 +0.086 C BRANCH 73 74 ATOM 74 CG HIS A 8 4.212 -0.007 -3.319 0.00 0.00 +0.038 A ATOM 75 ND1 HIS A 8 3.612 -0.111 -4.551 0.00 0.00 -0.348 N ATOM 76 HD1 HIS A 8 2.665 0.168 -4.792 0.00 0.00 +0.166 HD ATOM 77 CE1 HIS A 8 4.506 -0.688 -5.405 0.00 0.00 +0.196 A ATOM 78 NE2 HIS A 8 5.634 -0.982 -4.800 0.00 0.00 -0.244 NA ATOM 79 CD2 HIS A 8 5.460 -0.566 -3.503 0.00 0.00 +0.133 A ENDBRANCH 73 74 ENDBRANCH 6 73 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 82 ATOM 80 N ALA A 10 -1.790 0.095 -2.335 0.00 0.00 -0.303 N ATOM 81 H ALA A 10 -0.927 0.377 -1.880 0.00 0.00 +0.149 HD ATOM 82 C HIS A 9 -1.730 -1.142 -2.929 0.00 0.00 +0.234 C ATOM 83 O HIS A 9 -2.570 -1.519 -3.747 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 CA ALA A 10 -3.037 0.573 -1.766 0.00 0.00 +0.156 C ATOM 85 CB ALA A 10 -2.719 1.385 -0.516 0.00 0.00 +0.038 C BRANCH 84 88 ATOM 86 N TYR A 11 -4.083 2.606 -2.792 0.00 0.00 -0.302 N ATOM 87 H TYR A 11 -3.481 3.104 -2.147 0.00 0.00 +0.150 HD ATOM 88 C ALA A 10 -4.023 1.232 -2.774 0.00 0.00 +0.234 C ATOM 89 O ALA A 10 -4.718 0.549 -3.527 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 CA TYR A 11 -5.336 3.329 -3.066 0.00 0.00 +0.163 C BRANCH 90 93 ATOM 91 N LEU A 12 -5.775 2.934 -0.624 0.00 0.00 -0.302 N ATOM 92 H LEU A 12 -6.468 2.370 -0.146 0.00 0.00 +0.150 HD ATOM 93 C TYR A 11 -6.322 3.094 -1.891 0.00 0.00 +0.234 C ATOM 94 O TYR A 11 -7.545 3.176 -1.985 0.00 0.00 -0.274 OA BRANCH 91 95 ATOM 95 CA LEU A 12 -5.550 4.131 0.213 0.00 0.00 +0.159 C BRANCH 95 98 ATOM 96 CA PRO A 13 -3.237 7.194 -0.378 0.00 0.00 +0.162 C ATOM 97 N PRO A 13 -4.264 6.303 0.176 0.00 0.00 -0.288 N ATOM 98 C LEU A 12 -4.385 5.020 -0.310 0.00 0.00 +0.237 C ATOM 99 O LEU A 12 -3.561 4.611 -1.127 0.00 0.00 -0.274 OA ATOM 100 CD PRO A 13 -5.236 7.060 0.956 0.00 0.00 +0.109 C ATOM 101 CG PRO A 13 -5.020 8.498 0.518 0.00 0.00 +0.021 C ATOM 102 CB PRO A 13 -3.518 8.545 0.290 0.00 0.00 +0.033 C BRANCH 96 105 ATOM 103 N SER A 14 -1.124 6.204 -1.178 0.00 0.00 -0.301 N ATOM 104 H SER A 14 -1.777 5.822 -1.864 0.00 0.00 +0.150 HD ATOM 105 C PRO A 13 -1.802 6.709 -0.071 0.00 0.00 +0.234 C ATOM 106 O PRO A 13 -1.302 6.681 1.051 0.00 0.00 -0.274 OA BRANCH 103 107 ATOM 107 CA SER A 14 -0.130 7.093 -1.809 0.00 0.00 +0.184 C BRANCH 107 110 ATOM 108 N ILE A 15 0.459 5.133 -3.181 0.00 0.00 -0.302 N ATOM 109 H ILE A 15 0.026 4.592 -2.440 0.00 0.00 +0.150 HD ATOM 110 C SER A 14 0.290 6.502 -3.170 0.00 0.00 +0.236 C ATOM 111 O SER A 14 0.561 7.208 -4.137 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 CA ILE A 15 0.783 4.401 -4.409 0.00 0.00 +0.162 C BRANCH 112 113 ATOM 113 C ILE A 15 -0.190 3.195 -4.471 0.00 0.00 +0.234 C ATOM 114 N HIS A 16 -0.047 2.386 -5.572 0.00 0.00 -0.302 N ATOM 115 H HIS A 16 0.775 2.468 -6.157 0.00 0.00 +0.150 HD ATOM 116 O ILE A 15 -1.086 3.043 -3.636 0.00 0.00 -0.274 OA BRANCH 114 117 ATOM 117 CA HIS A 16 -0.813 1.142 -5.780 0.00 0.00 +0.165 C BRANCH 117 118 ATOM 118 C HIS A 16 0.237 0.061 -6.113 0.00 0.00 +0.234 C ATOM 119 N GLY A 17 -0.171 -1.241 -6.027 0.00 0.00 -0.305 N ATOM 120 H GLY A 17 -1.156 -1.475 -5.877 0.00 0.00 +0.149 HD ATOM 121 O HIS A 16 1.403 0.359 -6.411 0.00 0.00 -0.274 OA BRANCH 119 122 ATOM 122 CA GLY A 17 0.745 -2.337 -6.263 0.00 0.00 +0.200 C BRANCH 122 123 ATOM 123 C GLY A 17 0.156 -3.669 -5.818 0.00 0.00 +0.231 C ATOM 124 N VAL A 18 0.966 -4.766 -5.785 0.00 0.00 -0.301 N ATOM 125 H VAL A 18 0.444 -5.618 -5.590 0.00 0.00 +0.150 HD ATOM 126 O GLY A 17 -1.026 -3.778 -5.468 0.00 0.00 -0.274 OA BRANCH 124 127 ATOM 127 CA VAL A 18 2.277 -4.928 -6.425 0.00 0.00 +0.184 C BRANCH 127 128 ATOM 128 CB VAL A 18 3.279 -5.691 -5.533 0.00 0.00 +0.014 C ATOM 129 CG2 VAL A 18 3.597 -4.895 -4.266 0.00 0.00 +0.009 C ATOM 130 CG1 VAL A 18 2.813 -7.099 -5.162 0.00 0.00 +0.009 C ENDBRANCH 127 128 BRANCH 127 131 ATOM 131 C VAL A 18 2.093 -5.633 -7.785 0.00 0.00 +0.326 C ATOM 132 O VAL A 18 1.090 -6.258 -8.107 0.00 0.00 -0.249 OA BRANCH 131 133 ATOM 133 OXT VAL A 18 3.157 -5.513 -8.615 0.00 0.00 -0.479 OA ATOM 134 HXT VAL A 18 3.911 -5.000 -8.263 0.00 0.00 +0.295 HD ENDBRANCH 131 133 ENDBRANCH 127 131 ENDBRANCH 124 127 ENDBRANCH 122 123 ENDBRANCH 119 122 ENDBRANCH 117 118 BRANCH 117 135 ATOM 135 CB HIS A 16 -1.833 1.333 -6.904 0.00 0.00 +0.086 C BRANCH 135 136 ATOM 136 CG HIS A 16 -2.804 0.212 -7.083 0.00 0.00 +0.038 A ATOM 137 ND1 HIS A 16 -3.693 -0.200 -6.120 0.00 0.00 -0.348 N ATOM 138 HD1 HIS A 16 -3.809 0.151 -5.174 0.00 0.00 +0.166 HD ATOM 139 CE1 HIS A 16 -4.415 -1.235 -6.650 0.00 0.00 +0.196 A ATOM 140 NE2 HIS A 16 -4.067 -1.494 -7.885 0.00 0.00 -0.244 NA ATOM 141 CD2 HIS A 16 -3.065 -0.601 -8.167 0.00 0.00 +0.133 A ENDBRANCH 135 136 ENDBRANCH 117 135 ENDBRANCH 114 117 ENDBRANCH 112 113 BRANCH 112 142 ATOM 142 CB ILE A 15 2.282 3.987 -4.522 0.00 0.00 +0.015 C ATOM 143 CG2 ILE A 15 2.830 4.421 -5.892 0.00 0.00 +0.010 C BRANCH 142 145 ATOM 144 CD1 ILE A 15 4.638 4.139 -3.485 0.00 0.00 +0.004 C ATOM 145 CG1 ILE A 15 3.169 4.538 -3.381 0.00 0.00 +0.002 C ENDBRANCH 142 145 ENDBRANCH 112 142 ENDBRANCH 108 112 ENDBRANCH 107 110 BRANCH 107 146 ATOM 146 CB SER A 14 1.133 7.318 -0.959 0.00 0.00 +0.187 C BRANCH 146 147 ATOM 147 OG SER A 14 1.690 8.604 -1.242 0.00 0.00 -0.393 OA ATOM 148 H SER A 14 2.574 8.632 -0.841 0.00 0.00 +0.209 HD ENDBRANCH 146 147 ENDBRANCH 107 146 ENDBRANCH 103 107 ENDBRANCH 96 105 ENDBRANCH 95 98 BRANCH 95 149 ATOM 149 CB LEU A 12 -5.202 3.740 1.667 0.00 0.00 +0.034 C BRANCH 149 150 ATOM 150 CG LEU A 12 -6.335 3.254 2.596 0.00 0.00 -0.015 C ATOM 151 CD2 LEU A 12 -6.762 1.804 2.352 0.00 0.00 +0.007 C ATOM 152 CD1 LEU A 12 -7.540 4.186 2.611 0.00 0.00 +0.007 C ENDBRANCH 149 150 ENDBRANCH 95 149 ENDBRANCH 91 95 ENDBRANCH 90 93 BRANCH 90 153 ATOM 153 CB TYR A 11 -6.006 3.105 -4.433 0.00 0.00 +0.067 C BRANCH 153 154 ATOM 154 CG TYR A 11 -5.287 3.672 -5.642 0.00 0.00 -0.045 A ATOM 155 CD2 TYR A 11 -5.304 2.956 -6.848 0.00 0.00 +0.007 A ATOM 156 CE2 TYR A 11 -4.722 3.484 -8.004 0.00 0.00 +0.045 A ATOM 157 CZ TYR A 11 -4.132 4.739 -7.971 0.00 0.00 +0.117 A ATOM 158 CE1 TYR A 11 -4.115 5.477 -6.792 0.00 0.00 +0.045 A ATOM 159 CD1 TYR A 11 -4.703 4.950 -5.638 0.00 0.00 +0.007 A BRANCH 157 160 ATOM 160 OH TYR A 11 -3.589 5.232 -9.118 0.00 0.00 -0.507 OA ATOM 161 HH TYR A 11 -3.419 6.178 -8.991 0.00 0.00 +0.292 HD ENDBRANCH 157 160 ENDBRANCH 153 154 ENDBRANCH 90 153 ENDBRANCH 86 90 ENDBRANCH 84 88 ENDBRANCH 80 84 ENDBRANCH 1 82 BRANCH 1 162 ATOM 162 CB HIS A 9 -1.535 -2.993 -1.320 0.00 0.00 +0.086 C BRANCH 162 163 ATOM 163 CG HIS A 9 -2.306 -4.139 -1.904 0.00 0.00 +0.038 A ATOM 164 ND1 HIS A 9 -2.501 -4.388 -3.236 0.00 0.00 -0.348 N ATOM 165 HD1 HIS A 9 -2.166 -3.856 -4.040 0.00 0.00 +0.166 HD ATOM 166 CE1 HIS A 9 -3.205 -5.556 -3.341 0.00 0.00 +0.196 A ATOM 167 NE2 HIS A 9 -3.525 -6.038 -2.162 0.00 0.00 -0.244 NA ATOM 168 CD2 HIS A 9 -2.984 -5.159 -1.265 0.00 0.00 +0.133 A ENDBRANCH 162 163 ENDBRANCH 1 162 TORSDOF 64