REMARK Name = BDB058212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N HIS A 9 0.750 -2.673 -4.900 0.00 0.00 -0.302 N ATOM 2 H HIS A 9 1.196 -1.987 -5.503 0.00 0.00 +0.150 HD ATOM 3 C HIS A 8 1.127 -2.666 -3.572 0.00 0.00 +0.234 C ATOM 4 O HIS A 8 0.414 -3.152 -2.694 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA HIS A 9 -0.519 -3.204 -5.436 0.00 0.00 +0.165 C BRANCH 5 8 ATOM 6 N ALA A 10 -2.794 -2.110 -5.482 0.00 0.00 -0.303 N ATOM 7 H ALA A 10 -3.120 -2.995 -5.115 0.00 0.00 +0.149 HD ATOM 8 C HIS A 9 -1.446 -1.999 -5.729 0.00 0.00 +0.234 C ATOM 9 O HIS A 9 -0.984 -0.974 -6.251 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA ALA A 10 -3.776 -1.425 -6.351 0.00 0.00 +0.156 C ATOM 11 CB ALA A 10 -5.130 -2.133 -6.231 0.00 0.00 +0.038 C BRANCH 10 14 ATOM 12 N TYR A 11 -3.225 0.623 -5.102 0.00 0.00 -0.302 N ATOM 13 H TYR A 11 -2.516 0.009 -4.722 0.00 0.00 +0.150 HD ATOM 14 C ALA A 10 -4.010 0.078 -6.083 0.00 0.00 +0.234 C ATOM 15 O ALA A 10 -4.853 0.717 -6.714 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA TYR A 11 -3.432 1.927 -4.502 0.00 0.00 +0.163 C BRANCH 16 19 ATOM 17 N LEU A 12 -4.578 2.847 -2.523 0.00 0.00 -0.302 N ATOM 18 H LEU A 12 -3.874 3.561 -2.656 0.00 0.00 +0.150 HD ATOM 19 C TYR A 11 -4.629 1.875 -3.512 0.00 0.00 +0.234 C ATOM 20 O TYR A 11 -5.551 1.071 -3.596 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA LEU A 12 -5.799 3.281 -1.830 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 CA PRO A 13 -4.657 6.904 -0.861 0.00 0.00 +0.162 C ATOM 23 N PRO A 13 -5.008 5.476 -0.754 0.00 0.00 -0.288 N ATOM 24 C LEU A 12 -5.654 4.826 -1.783 0.00 0.00 +0.237 C ATOM 25 O LEU A 12 -5.930 5.482 -2.803 0.00 0.00 -0.274 OA ATOM 26 CD PRO A 13 -4.590 4.956 0.534 0.00 0.00 +0.109 C ATOM 27 CG PRO A 13 -3.938 6.121 1.270 0.00 0.00 +0.021 C ATOM 28 CB PRO A 13 -4.547 7.347 0.593 0.00 0.00 +0.033 C BRANCH 22 31 ATOM 29 N SER A 14 -3.287 6.475 -2.873 0.00 0.00 -0.301 N ATOM 30 H SER A 14 -4.216 6.368 -3.290 0.00 0.00 +0.150 HD ATOM 31 C PRO A 13 -3.315 7.066 -1.620 0.00 0.00 +0.234 C ATOM 32 O PRO A 13 -2.357 7.691 -1.167 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 CA SER A 14 -2.211 6.775 -3.838 0.00 0.00 +0.184 C BRANCH 33 36 ATOM 34 N ILE A 15 -0.943 5.091 -2.595 0.00 0.00 -0.302 N ATOM 35 H ILE A 15 -1.859 4.919 -2.204 0.00 0.00 +0.150 HD ATOM 36 C SER A 14 -0.846 6.221 -3.394 0.00 0.00 +0.236 C ATOM 37 O SER A 14 0.227 6.632 -3.825 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 CA ILE A 15 0.209 4.514 -1.884 0.00 0.00 +0.162 C BRANCH 38 39 ATOM 39 C ILE A 15 0.003 2.975 -1.920 0.00 0.00 +0.234 C ATOM 40 N GLY A 16 -1.093 2.473 -1.250 0.00 0.00 -0.305 N ATOM 41 H GLY A 16 -1.480 2.981 -0.462 0.00 0.00 +0.149 HD ATOM 42 O ILE A 15 0.718 2.221 -2.580 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 CA GLY A 16 -1.442 1.071 -1.339 0.00 0.00 +0.200 C BRANCH 43 44 ATOM 44 C GLY A 16 -0.676 0.075 -0.446 0.00 0.00 +0.231 C ATOM 45 N GLY A 17 -1.224 -1.188 -0.532 0.00 0.00 -0.305 N ATOM 46 H GLY A 17 -1.964 -1.365 -1.212 0.00 0.00 +0.149 HD ATOM 47 O GLY A 16 0.293 0.343 0.257 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 CA GLY A 17 -0.668 -2.381 0.080 0.00 0.00 +0.200 C BRANCH 48 49 ATOM 49 C GLY A 17 -1.365 -3.583 -0.563 0.00 0.00 +0.231 C ATOM 50 N VAL A 18 -0.803 -4.823 -0.275 0.00 0.00 -0.301 N ATOM 51 H VAL A 18 0.206 -4.788 -0.139 0.00 0.00 +0.150 HD ATOM 52 O GLY A 17 -2.380 -3.446 -1.252 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 CA VAL A 18 -1.250 -5.952 -1.100 0.00 0.00 +0.184 C BRANCH 53 54 ATOM 54 CB VAL A 18 -0.496 -7.272 -0.812 0.00 0.00 +0.014 C ATOM 55 CG2 VAL A 18 -0.352 -7.582 0.679 0.00 0.00 +0.009 C ATOM 56 CG1 VAL A 18 0.856 -7.292 -1.525 0.00 0.00 +0.009 C ENDBRANCH 53 54 BRANCH 53 57 ATOM 57 C VAL A 18 -2.756 -6.242 -1.030 0.00 0.00 +0.326 C ATOM 58 O VAL A 18 -3.390 -6.832 -1.898 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 OXT VAL A 18 -3.353 -5.902 0.128 0.00 0.00 -0.479 OA ATOM 60 HXT VAL A 18 -4.289 -6.171 0.014 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 53 57 ENDBRANCH 50 53 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 61 ATOM 61 CB ILE A 15 0.343 5.211 -0.507 0.00 0.00 +0.015 C ATOM 62 CG2 ILE A 15 0.727 4.290 0.641 0.00 0.00 +0.010 C BRANCH 61 64 ATOM 63 CD1 ILE A 15 2.769 6.147 -0.739 0.00 0.00 +0.004 C ATOM 64 CG1 ILE A 15 1.284 6.448 -0.550 0.00 0.00 +0.002 C ENDBRANCH 61 64 ENDBRANCH 38 61 ENDBRANCH 34 38 ENDBRANCH 33 36 BRANCH 33 65 ATOM 65 CB SER A 14 -2.126 8.259 -4.216 0.00 0.00 +0.187 C BRANCH 65 66 ATOM 66 OG SER A 14 -3.379 8.687 -4.755 0.00 0.00 -0.393 OA ATOM 67 H SER A 14 -3.296 9.639 -4.942 0.00 0.00 +0.209 HD ENDBRANCH 65 66 ENDBRANCH 33 65 ENDBRANCH 29 33 ENDBRANCH 22 31 ENDBRANCH 21 24 BRANCH 21 68 ATOM 68 CB LEU A 12 -6.079 2.530 -0.524 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 CG LEU A 12 -6.707 1.121 -0.648 0.00 0.00 -0.015 C ATOM 70 CD2 LEU A 12 -6.793 0.469 0.741 0.00 0.00 +0.007 C ATOM 71 CD1 LEU A 12 -8.097 1.152 -1.283 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 21 68 ENDBRANCH 17 21 ENDBRANCH 16 19 BRANCH 16 72 ATOM 72 CB TYR A 11 -3.583 3.123 -5.459 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 CG TYR A 11 -2.360 3.567 -6.234 0.00 0.00 -0.045 A ATOM 74 CD2 TYR A 11 -2.542 4.151 -7.500 0.00 0.00 +0.007 A ATOM 75 CE2 TYR A 11 -1.467 4.695 -8.200 0.00 0.00 +0.045 A ATOM 76 CZ TYR A 11 -0.200 4.667 -7.635 0.00 0.00 +0.117 A ATOM 77 CE1 TYR A 11 0.014 4.079 -6.396 0.00 0.00 +0.045 A ATOM 78 CD1 TYR A 11 -1.066 3.528 -5.701 0.00 0.00 +0.007 A BRANCH 76 79 ATOM 79 OH TYR A 11 0.829 5.243 -8.330 0.00 0.00 -0.507 OA ATOM 80 HH TYR A 11 1.617 5.219 -7.767 0.00 0.00 +0.292 HD ENDBRANCH 76 79 ENDBRANCH 72 73 ENDBRANCH 16 72 ENDBRANCH 12 16 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 81 ATOM 81 CB HIS A 9 -1.113 -4.397 -4.669 0.00 0.00 +0.086 C BRANCH 81 82 ATOM 82 CG HIS A 9 -2.129 -5.208 -5.418 0.00 0.00 +0.038 A ATOM 83 ND1 HIS A 9 -2.975 -6.085 -4.775 0.00 0.00 -0.348 N ATOM 84 HD1 HIS A 9 -3.005 -6.304 -3.786 0.00 0.00 +0.166 HD ATOM 85 CE1 HIS A 9 -3.768 -6.665 -5.718 0.00 0.00 +0.196 A ATOM 86 NE2 HIS A 9 -3.492 -6.215 -6.919 0.00 0.00 -0.244 NA ATOM 87 CD2 HIS A 9 -2.463 -5.328 -6.751 0.00 0.00 +0.133 A ENDBRANCH 81 82 ENDBRANCH 5 81 ENDBRANCH 1 5 BRANCH 3 88 ATOM 88 CA HIS A 8 2.482 -1.977 -3.252 0.00 0.00 +0.165 C BRANCH 88 89 ATOM 89 N HIS A 8 2.800 -2.056 -1.809 0.00 0.00 -0.302 N ATOM 90 H HIS A 8 2.669 -1.237 -1.230 0.00 0.00 +0.150 HD ATOM 91 C LEU A 7 3.227 -3.236 -1.214 0.00 0.00 +0.234 C ATOM 92 O LEU A 7 3.210 -4.306 -1.810 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA LEU A 7 3.754 -3.071 0.235 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N LEU A 7 2.763 -3.271 1.306 0.00 0.00 -0.302 N ATOM 95 H LEU A 7 2.402 -2.439 1.759 0.00 0.00 +0.150 HD ATOM 96 C ILE A 6 2.318 -4.515 1.685 0.00 0.00 +0.234 C ATOM 97 O ILE A 6 2.339 -5.469 0.914 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA ILE A 6 1.770 -4.656 3.134 0.00 0.00 +0.162 C BRANCH 98 99 ATOM 99 N ILE A 6 1.991 -3.429 3.914 0.00 0.00 -0.302 N ATOM 100 H ILE A 6 2.836 -2.976 3.589 0.00 0.00 +0.150 HD ATOM 101 C PRO A 5 0.990 -2.505 4.087 0.00 0.00 +0.234 C ATOM 102 O PRO A 5 1.114 -1.420 3.522 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 CA PRO A 5 -0.175 -2.884 5.036 0.00 0.00 +0.162 C ATOM 104 N PRO A 5 -0.870 -1.756 5.685 0.00 0.00 -0.288 N ATOM 105 C ARG A 4 -0.300 -1.191 6.837 0.00 0.00 +0.237 C ATOM 106 O ARG A 4 -0.622 -1.560 7.969 0.00 0.00 -0.274 OA ATOM 107 CD PRO A 5 -2.273 -2.106 5.803 0.00 0.00 +0.109 C ATOM 108 CG PRO A 5 -2.564 -2.873 4.536 0.00 0.00 +0.021 C ATOM 109 CB PRO A 5 -1.285 -3.674 4.316 0.00 0.00 +0.033 C BRANCH 105 110 ATOM 110 CA ARG A 4 0.869 -0.215 6.588 0.00 0.00 +0.159 C BRANCH 110 111 ATOM 111 N ARG A 4 0.687 0.489 5.324 0.00 0.00 -0.302 N ATOM 112 H ARG A 4 1.034 0.029 4.483 0.00 0.00 +0.150 HD ATOM 113 C ASN A 3 -0.271 1.457 5.090 0.00 0.00 +0.234 C ATOM 114 O ASN A 3 -1.070 1.842 5.936 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 CA ASN A 3 -0.393 1.859 3.601 0.00 0.00 +0.168 C BRANCH 115 116 ATOM 116 N ASN A 3 0.865 1.535 2.916 0.00 0.00 -0.302 N ATOM 117 H ASN A 3 0.887 0.807 2.195 0.00 0.00 +0.150 HD ATOM 118 C TYR A 2 1.986 2.322 3.083 0.00 0.00 +0.234 C ATOM 119 O TYR A 2 1.935 3.455 3.556 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 CA TYR A 2 3.290 1.671 2.608 0.00 0.00 +0.163 C BRANCH 120 121 ATOM 121 N TYR A 2 3.660 2.218 1.305 0.00 0.00 -0.302 N ATOM 122 H TYR A 2 3.465 3.192 1.105 0.00 0.00 +0.150 HD ATOM 123 C CYS A 1 4.193 1.445 0.304 0.00 0.00 +0.231 C ATOM 124 O CYS A 1 4.388 0.237 0.432 0.00 0.00 -0.274 OA BRANCH 123 125 ATOM 125 CA CYS A 1 4.541 2.214 -0.982 0.00 0.00 +0.147 C BRANCH 125 126 ATOM 126 N CYS A 1 3.308 2.836 -1.515 0.00 0.00 -0.319 NA ATOM 127 H1 CYS A 1 3.524 3.232 -2.440 0.00 0.00 +0.119 HD ATOM 128 H2 CYS A 1 2.627 2.097 -1.738 0.00 0.00 +0.119 HD ENDBRANCH 125 126 BRANCH 125 129 ATOM 129 CB CYS A 1 5.225 1.274 -1.982 0.00 0.00 +0.093 C BRANCH 129 130 ATOM 130 SG CYS A 1 5.457 2.002 -3.636 0.00 0.00 -0.176 S ATOM 131 HG CYS A 1 6.025 3.162 -3.263 0.00 0.00 +0.102 HD ENDBRANCH 129 130 ENDBRANCH 125 129 ENDBRANCH 123 125 ENDBRANCH 120 121 BRANCH 120 132 ATOM 132 CB TYR A 2 4.371 1.914 3.676 0.00 0.00 +0.067 C BRANCH 132 133 ATOM 133 CG TYR A 2 5.584 1.035 3.505 0.00 0.00 -0.045 A ATOM 134 CD2 TYR A 2 6.763 1.560 2.962 0.00 0.00 +0.007 A ATOM 135 CE2 TYR A 2 7.883 0.748 2.791 0.00 0.00 +0.045 A ATOM 136 CZ TYR A 2 7.825 -0.589 3.159 0.00 0.00 +0.117 A ATOM 137 CE1 TYR A 2 6.666 -1.131 3.707 0.00 0.00 +0.045 A ATOM 138 CD1 TYR A 2 5.545 -0.316 3.879 0.00 0.00 +0.007 A BRANCH 136 139 ATOM 139 OH TYR A 2 8.945 -1.345 2.978 0.00 0.00 -0.507 OA ATOM 140 HH TYR A 2 8.790 -2.227 3.353 0.00 0.00 +0.292 HD ENDBRANCH 136 139 ENDBRANCH 132 133 ENDBRANCH 120 132 ENDBRANCH 118 120 ENDBRANCH 115 116 BRANCH 115 141 ATOM 141 CB ASN A 3 -1.573 1.069 3.037 0.00 0.00 +0.127 C BRANCH 141 142 ATOM 142 CG ASN A 3 -2.579 2.011 2.443 0.00 0.00 +0.213 C ATOM 143 OD1 ASN A 3 -2.489 2.433 1.295 0.00 0.00 -0.276 OA ATOM 144 ND2 ASN A 3 -3.614 2.339 3.264 0.00 0.00 -0.329 N ATOM 145 HD21 ASN A 3 -4.351 2.942 2.920 0.00 0.00 +0.145 HD ATOM 146 HD22 ASN A 3 -3.734 1.927 4.184 0.00 0.00 +0.145 HD ENDBRANCH 141 142 ENDBRANCH 115 141 ENDBRANCH 113 115 ENDBRANCH 110 111 BRANCH 110 147 ATOM 147 CB ARG A 4 1.142 0.726 7.769 0.00 0.00 +0.033 C BRANCH 147 148 ATOM 148 CG ARG A 4 2.330 1.653 7.491 0.00 0.00 +0.023 C BRANCH 148 149 ATOM 149 CD ARG A 4 2.459 2.773 8.525 0.00 0.00 +0.115 C BRANCH 149 150 ATOM 150 NE ARG A 4 3.431 3.767 8.077 0.00 0.00 -0.356 N ATOM 151 HE ARG A 4 4.370 3.375 8.038 0.00 0.00 +0.162 HD BRANCH 150 152 ATOM 152 CZ ARG A 4 3.240 4.467 6.937 0.00 0.00 +0.188 C ATOM 153 NH1 ARG A 4 4.165 4.532 6.045 0.00 0.00 -0.269 NA ATOM 154 HH1 ARG A 4 3.807 5.053 5.241 0.00 0.00 +0.190 HD BRANCH 152 155 ATOM 155 NH2 ARG A 4 2.031 5.040 6.800 0.00 0.00 -0.370 N ATOM 156 HH21 ARG A 4 1.623 5.354 7.673 0.00 0.00 +0.159 HD ATOM 157 HH22 ARG A 4 1.913 5.699 6.040 0.00 0.00 +0.159 HD ENDBRANCH 152 155 ENDBRANCH 150 152 ENDBRANCH 149 150 ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 110 147 ENDBRANCH 105 110 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 158 ATOM 158 CB ILE A 6 2.408 -5.892 3.815 0.00 0.00 +0.015 C ATOM 159 CG2 ILE A 6 3.906 -5.696 4.099 0.00 0.00 +0.010 C BRANCH 158 160 ATOM 160 CG1 ILE A 6 1.647 -6.274 5.108 0.00 0.00 +0.002 C ATOM 161 CD1 ILE A 6 2.002 -7.658 5.632 0.00 0.00 +0.004 C ENDBRANCH 158 160 ENDBRANCH 98 158 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 162 ATOM 162 CB LEU A 7 5.019 -3.912 0.484 0.00 0.00 +0.034 C BRANCH 162 163 ATOM 163 CG LEU A 7 6.211 -3.662 -0.464 0.00 0.00 -0.015 C ATOM 164 CD2 LEU A 7 7.410 -4.501 -0.004 0.00 0.00 +0.007 C ATOM 165 CD1 LEU A 7 6.623 -2.195 -0.555 0.00 0.00 +0.007 C ENDBRANCH 162 163 ENDBRANCH 93 162 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 166 ATOM 166 CB HIS A 8 3.661 -2.509 -4.101 0.00 0.00 +0.086 C BRANCH 166 167 ATOM 167 CG HIS A 8 3.812 -1.853 -5.437 0.00 0.00 +0.038 A ATOM 168 ND1 HIS A 8 4.385 -0.617 -5.606 0.00 0.00 -0.348 N ATOM 169 HD1 HIS A 8 4.765 -0.016 -4.885 0.00 0.00 +0.166 HD ATOM 170 CE1 HIS A 8 4.406 -0.359 -6.947 0.00 0.00 +0.196 A ATOM 171 NE2 HIS A 8 3.896 -1.348 -7.639 0.00 0.00 -0.244 NA ATOM 172 CD2 HIS A 8 3.556 -2.302 -6.715 0.00 0.00 +0.133 A ENDBRANCH 166 167 ENDBRANCH 88 166 ENDBRANCH 3 88 TORSDOF 66