REMARK Name = BDB065225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 10 -1.817 6.738 5.481 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N ARG A 10 -1.226 5.739 6.378 0.00 0.00 -0.303 N ATOM 3 H ARG A 10 -0.687 6.106 7.156 0.00 0.00 +0.149 HD ATOM 4 C GLY A 9 -0.732 4.549 5.850 0.00 0.00 +0.231 C ATOM 5 O GLY A 9 -0.802 4.278 4.652 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA GLY A 9 -0.060 3.646 6.889 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 N GLY A 9 0.460 2.422 6.305 0.00 0.00 -0.305 N ATOM 8 H GLY A 9 1.334 2.498 5.801 0.00 0.00 +0.149 HD ATOM 9 C ALA A 8 -0.352 1.324 6.101 0.00 0.00 +0.233 C ATOM 10 O ALA A 8 -1.534 1.313 6.442 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA ALA A 8 0.356 0.053 5.573 0.00 0.00 +0.156 C ATOM 12 CB ALA A 8 1.470 0.296 4.565 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 N ALA A 8 -0.588 -0.970 5.116 0.00 0.00 -0.303 N ATOM 14 H ALA A 8 -1.087 -1.452 5.852 0.00 0.00 +0.149 HD ATOM 15 C GLU A 7 -1.185 -0.969 3.867 0.00 0.00 +0.234 C ATOM 16 O GLU A 7 -1.039 -0.080 3.034 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA GLU A 7 -1.979 -2.269 3.571 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 N GLU A 7 -2.783 -2.088 2.363 0.00 0.00 -0.302 N ATOM 19 H GLU A 7 -2.354 -1.520 1.627 0.00 0.00 +0.150 HD ATOM 20 C LYS A 6 -3.962 -2.758 2.132 0.00 0.00 +0.234 C ATOM 21 O LYS A 6 -4.467 -3.503 2.970 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 CA LYS A 6 -4.558 -2.576 0.715 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 N LYS A 6 -4.418 -3.814 -0.073 0.00 0.00 -0.302 N ATOM 24 H LYS A 6 -5.157 -3.980 -0.745 0.00 0.00 +0.150 HD ATOM 25 C VAL A 5 -3.205 -4.390 -0.396 0.00 0.00 +0.234 C ATOM 26 O VAL A 5 -2.143 -4.072 0.147 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA VAL A 5 -3.295 -5.503 -1.485 0.00 0.00 +0.161 C BRANCH 27 28 ATOM 28 N VAL A 5 -1.965 -5.949 -1.877 0.00 0.00 -0.302 N ATOM 29 H VAL A 5 -1.460 -6.599 -1.266 0.00 0.00 +0.150 HD ATOM 30 C THR A 4 -1.174 -5.253 -2.762 0.00 0.00 +0.236 C ATOM 31 O THR A 4 -1.626 -4.305 -3.420 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 CA THR A 4 0.283 -5.770 -2.959 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 N THR A 4 0.967 -4.709 -3.709 0.00 0.00 -0.300 N ATOM 34 H THR A 4 0.363 -4.023 -4.155 0.00 0.00 +0.150 HD ATOM 35 C ALA A 3 2.317 -4.676 -3.986 0.00 0.00 +0.234 C ATOM 36 O ALA A 3 3.090 -5.532 -3.568 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 CA ALA A 3 2.757 -3.435 -4.806 0.00 0.00 +0.156 C ATOM 38 CB ALA A 3 2.234 -3.475 -6.238 0.00 0.00 +0.038 C BRANCH 37 39 ATOM 39 N ALA A 3 4.192 -3.180 -4.704 0.00 0.00 -0.303 N ATOM 40 H ALA A 3 4.476 -2.353 -4.180 0.00 0.00 +0.149 HD ATOM 41 C VAL A 2 5.155 -3.945 -5.329 0.00 0.00 +0.234 C ATOM 42 O VAL A 2 4.900 -4.847 -6.128 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA VAL A 2 6.608 -3.545 -4.983 0.00 0.00 +0.161 C BRANCH 43 44 ATOM 44 N VAL A 2 7.364 -4.791 -4.835 0.00 0.00 -0.302 N ATOM 45 H VAL A 2 7.426 -5.367 -5.670 0.00 0.00 +0.150 HD ATOM 46 C LEU A 1 8.080 -5.293 -3.793 0.00 0.00 +0.230 C ATOM 47 O LEU A 1 8.803 -6.274 -4.013 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 CA LEU A 1 7.999 -4.689 -2.377 0.00 0.00 +0.138 C BRANCH 48 49 ATOM 49 N LEU A 1 8.479 -3.287 -2.400 0.00 0.00 -0.320 NA ATOM 50 H1 LEU A 1 9.305 -3.219 -1.799 0.00 0.00 +0.119 HD ATOM 51 H2 LEU A 1 7.776 -2.673 -1.992 0.00 0.00 +0.119 HD ENDBRANCH 48 49 BRANCH 48 52 ATOM 52 CB LEU A 1 6.607 -4.793 -1.728 0.00 0.00 +0.031 C BRANCH 52 53 ATOM 53 CG LEU A 1 6.237 -6.197 -1.191 0.00 0.00 -0.015 C ATOM 54 CD2 LEU A 1 6.043 -7.240 -2.292 0.00 0.00 +0.007 C ATOM 55 CD1 LEU A 1 4.956 -6.095 -0.354 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 48 52 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 56 ATOM 56 CB VAL A 2 7.223 -2.691 -6.121 0.00 0.00 +0.012 C ATOM 57 CG2 VAL A 2 6.431 -1.410 -6.392 0.00 0.00 +0.009 C ATOM 58 CG1 VAL A 2 8.678 -2.308 -5.817 0.00 0.00 +0.009 C ENDBRANCH 43 56 ENDBRANCH 41 43 ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 59 ATOM 59 CB THR A 4 0.976 -6.200 -1.637 0.00 0.00 +0.141 C ATOM 60 CG2 THR A 4 1.299 -5.036 -0.711 0.00 0.00 +0.040 C BRANCH 59 61 ATOM 61 OG1 THR A 4 0.155 -7.150 -0.933 0.00 0.00 -0.390 OA ATOM 62 HG1 THR A 4 0.543 -7.264 -0.040 0.00 0.00 +0.210 HD ENDBRANCH 59 61 ENDBRANCH 32 59 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 63 ATOM 63 CB VAL A 5 -4.211 -6.673 -1.050 0.00 0.00 +0.012 C ATOM 64 CG2 VAL A 5 -4.437 -7.652 -2.206 0.00 0.00 +0.009 C ATOM 65 CG1 VAL A 5 -3.696 -7.425 0.181 0.00 0.00 +0.009 C ENDBRANCH 27 63 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 66 ATOM 66 CB LYS A 6 -6.055 -2.241 0.901 0.00 0.00 +0.032 C BRANCH 66 67 ATOM 67 CG LYS A 6 -6.821 -1.873 -0.376 0.00 0.00 +0.003 C BRANCH 67 68 ATOM 68 CD LYS A 6 -6.526 -0.454 -0.859 0.00 0.00 +0.015 C BRANCH 68 69 ATOM 69 CE LYS A 6 -7.293 -0.134 -2.142 0.00 0.00 +0.077 C BRANCH 69 70 ATOM 70 NZ LYS A 6 -6.981 1.215 -2.596 0.00 0.00 -0.330 NA ATOM 71 HZ1 LYS A 6 -7.604 1.467 -3.365 0.00 0.00 +0.118 HD ATOM 72 HZ2 LYS A 6 -6.039 1.266 -2.978 0.00 0.00 +0.118 HD ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 22 66 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 73 ATOM 73 CB GLU A 7 -0.965 -3.417 3.385 0.00 0.00 +0.043 C BRANCH 73 74 ATOM 74 CG GLU A 7 -1.587 -4.806 3.469 0.00 0.00 +0.123 C BRANCH 74 75 ATOM 75 CD GLU A 7 -0.645 -5.830 2.898 0.00 0.00 +0.305 C ATOM 76 OE1 GLU A 7 0.110 -6.530 3.555 0.00 0.00 -0.251 OA BRANCH 75 77 ATOM 77 OE2 GLU A 7 -0.686 -5.884 1.544 0.00 0.00 -0.481 OA ATOM 78 HE2 GLU A 7 -1.280 -5.195 1.170 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 17 73 ENDBRANCH 15 17 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 81 ATOM 79 N SER A 11 -0.940 7.731 3.334 0.00 0.00 -0.301 N ATOM 80 H SER A 11 -0.126 8.240 2.987 0.00 0.00 +0.150 HD ATOM 81 C ARG A 10 -0.687 7.340 4.623 0.00 0.00 +0.234 C ATOM 82 O ARG A 10 0.470 7.419 5.040 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 CA SER A 11 -2.199 8.288 2.806 0.00 0.00 +0.184 C BRANCH 83 86 ATOM 84 N ILE A 12 -2.993 6.257 1.477 0.00 0.00 -0.302 N ATOM 85 H ILE A 12 -3.808 5.978 0.944 0.00 0.00 +0.150 HD ATOM 86 C SER A 11 -3.297 7.388 2.189 0.00 0.00 +0.236 C ATOM 87 O SER A 11 -4.457 7.804 2.115 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 CA ILE A 12 -2.289 5.106 2.046 0.00 0.00 +0.162 C BRANCH 88 89 ATOM 89 C ILE A 12 -1.024 4.729 1.235 0.00 0.00 +0.234 C ATOM 90 N HIS A 13 0.096 5.468 1.578 0.00 0.00 -0.302 N ATOM 91 H HIS A 13 0.009 6.012 2.429 0.00 0.00 +0.150 HD ATOM 92 O ILE A 12 -0.985 3.866 0.358 0.00 0.00 -0.274 OA BRANCH 90 93 ATOM 93 CA HIS A 13 1.447 4.931 1.366 0.00 0.00 +0.165 C BRANCH 93 94 ATOM 94 C HIS A 13 1.885 5.012 -0.119 0.00 0.00 +0.234 C ATOM 95 N GLU A 14 1.395 4.020 -0.957 0.00 0.00 -0.302 N ATOM 96 H GLU A 14 0.474 3.707 -0.644 0.00 0.00 +0.150 HD ATOM 97 O HIS A 13 2.574 5.945 -0.521 0.00 0.00 -0.274 OA BRANCH 95 98 ATOM 98 CA GLU A 14 1.567 4.091 -2.420 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 C GLU A 14 3.068 4.054 -2.815 0.00 0.00 +0.234 C ATOM 100 N ILE A 15 3.746 2.861 -2.732 0.00 0.00 -0.302 N ATOM 101 H ILE A 15 4.731 3.053 -2.872 0.00 0.00 +0.150 HD ATOM 102 O GLU A 14 3.711 5.050 -3.144 0.00 0.00 -0.274 OA BRANCH 100 103 ATOM 103 CA ILE A 15 3.313 1.611 -3.389 0.00 0.00 +0.162 C BRANCH 103 104 ATOM 104 C ILE A 15 4.213 0.426 -2.912 0.00 0.00 +0.237 C ATOM 105 N PRO A 16 4.467 0.413 -1.530 0.00 0.00 -0.288 N ATOM 106 CA PRO A 16 3.689 -0.583 -0.776 0.00 0.00 +0.162 C ATOM 107 CB PRO A 16 4.693 -1.331 0.101 0.00 0.00 +0.033 C ATOM 108 CG PRO A 16 5.843 -0.346 0.229 0.00 0.00 +0.021 C ATOM 109 CD PRO A 16 5.866 0.289 -1.147 0.00 0.00 +0.109 C ATOM 110 O ILE A 15 4.555 -0.525 -3.614 0.00 0.00 -0.274 OA BRANCH 106 111 ATOM 111 C PRO A 16 2.588 0.125 0.032 0.00 0.00 +0.234 C ATOM 112 N ARG A 17 1.595 0.633 -0.781 0.00 0.00 -0.301 N ATOM 113 H ARG A 17 1.713 1.643 -0.791 0.00 0.00 +0.150 HD ATOM 114 O PRO A 16 2.623 0.317 1.245 0.00 0.00 -0.274 OA BRANCH 112 115 ATOM 115 CA ARG A 17 0.172 0.324 -0.493 0.00 0.00 +0.182 C BRANCH 115 116 ATOM 116 C ARG A 17 -0.030 -1.197 -0.521 0.00 0.00 +0.325 C ATOM 117 O ARG A 17 0.719 -2.016 -1.037 0.00 0.00 -0.249 OA BRANCH 116 118 ATOM 118 OXT ARG A 17 -1.147 -1.599 0.113 0.00 0.00 -0.479 OA ATOM 119 HXT ARG A 17 -1.204 -2.573 -0.055 0.00 0.00 +0.295 HD ENDBRANCH 116 118 ENDBRANCH 115 116 BRANCH 115 120 ATOM 120 CB ARG A 17 -0.650 0.964 -1.620 0.00 0.00 +0.035 C BRANCH 120 121 ATOM 121 CG ARG A 17 -2.168 0.972 -1.440 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 CD ARG A 17 -2.890 1.091 -2.787 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 NE ARG A 17 -3.518 -0.156 -3.186 0.00 0.00 -0.356 N ATOM 124 HE ARG A 17 -4.453 -0.268 -2.815 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 CZ ARG A 17 -2.860 -1.325 -3.332 0.00 0.00 +0.188 C ATOM 126 NH1 ARG A 17 -1.589 -1.476 -3.356 0.00 0.00 -0.269 NA ATOM 127 HH1 ARG A 17 -1.380 -2.483 -3.446 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 NH2 ARG A 17 -3.713 -2.366 -3.456 0.00 0.00 -0.370 N ATOM 129 HH21 ARG A 17 -4.403 -2.191 -4.178 0.00 0.00 +0.159 HD ATOM 130 HH22 ARG A 17 -3.201 -3.222 -3.682 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 115 120 ENDBRANCH 112 115 ENDBRANCH 106 111 ENDBRANCH 103 104 BRANCH 103 131 ATOM 131 CB ILE A 15 3.242 1.775 -4.938 0.00 0.00 +0.015 C ATOM 132 CG2 ILE A 15 4.607 2.076 -5.567 0.00 0.00 +0.010 C BRANCH 131 133 ATOM 133 CG1 ILE A 15 2.542 0.572 -5.604 0.00 0.00 +0.002 C ATOM 134 CD1 ILE A 15 2.126 0.832 -7.046 0.00 0.00 +0.004 C ENDBRANCH 131 133 ENDBRANCH 103 131 ENDBRANCH 100 103 ENDBRANCH 98 99 BRANCH 98 135 ATOM 135 CB GLU A 14 0.814 5.294 -3.014 0.00 0.00 +0.043 C BRANCH 135 136 ATOM 136 CG GLU A 14 0.629 5.196 -4.529 0.00 0.00 +0.123 C BRANCH 136 137 ATOM 137 CD GLU A 14 -0.494 4.268 -4.901 0.00 0.00 +0.305 C ATOM 138 OE1 GLU A 14 -1.644 4.605 -5.130 0.00 0.00 -0.251 OA BRANCH 137 139 ATOM 139 OE2 GLU A 14 -0.122 2.976 -4.946 0.00 0.00 -0.481 OA ATOM 140 HE2 GLU A 14 -0.923 2.484 -5.227 0.00 0.00 +0.295 HD ENDBRANCH 137 139 ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 98 135 ENDBRANCH 95 98 ENDBRANCH 93 94 BRANCH 93 141 ATOM 141 CB HIS A 13 1.619 3.529 1.990 0.00 0.00 +0.086 C BRANCH 141 142 ATOM 142 CG HIS A 13 2.732 3.437 2.981 0.00 0.00 +0.038 A ATOM 143 ND1 HIS A 13 3.630 2.399 2.970 0.00 0.00 -0.348 N ATOM 144 HD1 HIS A 13 3.612 1.601 2.336 0.00 0.00 +0.166 HD ATOM 145 CE1 HIS A 13 4.466 2.570 4.036 0.00 0.00 +0.196 A ATOM 146 NE2 HIS A 13 4.133 3.621 4.745 0.00 0.00 -0.244 NA ATOM 147 CD2 HIS A 13 3.069 4.183 4.088 0.00 0.00 +0.133 A ENDBRANCH 141 142 ENDBRANCH 93 141 ENDBRANCH 90 93 ENDBRANCH 88 89 BRANCH 88 148 ATOM 148 CB ILE A 12 -3.206 3.870 2.299 0.00 0.00 +0.015 C ATOM 149 CG2 ILE A 12 -4.142 4.103 3.494 0.00 0.00 +0.010 C BRANCH 148 151 ATOM 150 CD1 ILE A 12 -4.516 2.002 1.175 0.00 0.00 +0.004 C ATOM 151 CG1 ILE A 12 -4.021 3.441 1.067 0.00 0.00 +0.002 C ENDBRANCH 148 151 ENDBRANCH 88 148 ENDBRANCH 84 88 ENDBRANCH 83 86 BRANCH 83 152 ATOM 152 CB SER A 11 -1.845 9.303 1.695 0.00 0.00 +0.187 C BRANCH 152 153 ATOM 153 OG SER A 11 -0.802 10.168 2.155 0.00 0.00 -0.393 OA ATOM 154 H SER A 11 -0.549 10.739 1.408 0.00 0.00 +0.209 HD ENDBRANCH 152 153 ENDBRANCH 83 152 ENDBRANCH 79 83 ENDBRANCH 1 81 BRANCH 1 155 ATOM 155 CB ARG A 10 -2.586 7.806 6.276 0.00 0.00 +0.033 C BRANCH 155 156 ATOM 156 CG ARG A 10 -4.106 7.629 6.147 0.00 0.00 +0.023 C BRANCH 156 157 ATOM 157 CD ARG A 10 -4.639 6.360 6.817 0.00 0.00 +0.115 C BRANCH 157 158 ATOM 158 NE ARG A 10 -5.965 6.074 6.306 0.00 0.00 -0.356 N ATOM 159 HE ARG A 10 -6.569 6.889 6.238 0.00 0.00 +0.162 HD BRANCH 158 160 ATOM 160 CZ ARG A 10 -6.665 4.956 6.601 0.00 0.00 +0.188 C ATOM 161 NH1 ARG A 10 -6.284 3.904 7.221 0.00 0.00 -0.269 NA ATOM 162 HH1 ARG A 10 -5.308 4.000 7.507 0.00 0.00 +0.190 HD BRANCH 160 163 ATOM 163 NH2 ARG A 10 -7.918 5.018 6.110 0.00 0.00 -0.370 N ATOM 164 HH21 ARG A 10 -7.920 5.279 5.127 0.00 0.00 +0.159 HD ATOM 165 HH22 ARG A 10 -8.350 4.107 6.222 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