REMARK Name = BDB058223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 9 -0.248 -2.649 -3.000 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 9 -0.450 -3.944 -2.322 0.00 0.00 -0.302 N ATOM 3 H HIS A 9 -1.160 -4.503 -2.796 0.00 0.00 +0.150 HD ATOM 4 C HIS A 8 0.474 -4.770 -1.761 0.00 0.00 +0.234 C ATOM 5 O HIS A 8 0.295 -5.984 -1.928 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA HIS A 8 1.567 -4.288 -0.775 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N HIS A 8 2.292 -5.500 -0.306 0.00 0.00 -0.302 N ATOM 8 H HIS A 8 1.728 -6.285 -0.637 0.00 0.00 +0.150 HD ATOM 9 C LEU A 7 2.405 -5.650 1.063 0.00 0.00 +0.234 C ATOM 10 O LEU A 7 1.425 -5.947 1.747 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA LEU A 7 3.796 -5.319 1.647 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 7 3.669 -5.094 3.085 0.00 0.00 -0.302 N ATOM 13 H LEU A 7 3.135 -4.276 3.333 0.00 0.00 +0.150 HD ATOM 14 C ILE A 6 3.599 -6.097 4.039 0.00 0.00 +0.234 C ATOM 15 O ILE A 6 3.982 -7.244 3.851 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ILE A 6 3.106 -5.576 5.415 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 N ILE A 6 2.249 -4.397 5.227 0.00 0.00 -0.302 N ATOM 18 H ILE A 6 1.512 -4.462 4.534 0.00 0.00 +0.150 HD ATOM 19 C PRO A 5 2.475 -3.190 5.854 0.00 0.00 +0.234 C ATOM 20 O PRO A 5 3.282 -3.061 6.769 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PRO A 5 1.580 -2.029 5.374 0.00 0.00 +0.162 C ATOM 22 N PRO A 5 1.303 -2.120 3.924 0.00 0.00 -0.288 N ATOM 23 C LEU A 4 2.130 -1.878 2.846 0.00 0.00 +0.237 C ATOM 24 O LEU A 4 1.754 -2.205 1.713 0.00 0.00 -0.274 OA ATOM 25 CD PRO A 5 -0.110 -2.396 3.697 0.00 0.00 +0.109 C ATOM 26 CG PRO A 5 -0.792 -1.849 4.938 0.00 0.00 +0.021 C ATOM 27 CB PRO A 5 0.203 -2.162 6.044 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 CA LEU A 4 3.458 -1.074 2.975 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LEU A 4 3.091 0.343 3.081 0.00 0.00 -0.302 N ATOM 30 H LEU A 4 2.202 0.462 3.553 0.00 0.00 +0.150 HD ATOM 31 C GLN A 3 3.038 1.118 1.939 0.00 0.00 +0.234 C ATOM 32 O GLN A 3 1.977 1.670 1.655 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA GLN A 3 4.357 1.371 1.183 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N GLN A 3 4.136 1.771 -0.201 0.00 0.00 -0.302 N ATOM 35 H GLN A 3 3.557 2.602 -0.367 0.00 0.00 +0.150 HD ATOM 36 C LEU A 2 4.556 1.065 -1.308 0.00 0.00 +0.234 C ATOM 37 O LEU A 2 4.951 -0.101 -1.236 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 CA LEU A 2 4.432 1.855 -2.652 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 N LEU A 2 5.111 3.148 -2.522 0.00 0.00 -0.303 N ATOM 40 H LEU A 2 6.110 3.201 -2.735 0.00 0.00 +0.149 HD ATOM 41 C SER A 1 4.552 4.243 -1.915 0.00 0.00 +0.233 C ATOM 42 O SER A 1 3.457 4.191 -1.355 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA SER A 1 5.414 5.532 -1.976 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N SER A 1 4.811 6.560 -1.108 0.00 0.00 -0.318 NA ATOM 45 H1 SER A 1 3.801 6.381 -1.070 0.00 0.00 +0.119 HD ATOM 46 H2 SER A 1 4.906 7.476 -1.545 0.00 0.00 +0.119 HD ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 CB SER A 1 6.852 5.265 -1.508 0.00 0.00 +0.183 C BRANCH 47 48 ATOM 48 OG SER A 1 7.556 4.436 -2.439 0.00 0.00 -0.393 OA ATOM 49 H SER A 1 8.503 4.525 -2.227 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 5.046 1.057 -3.817 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 CG LEU A 2 4.762 1.579 -5.244 0.00 0.00 -0.015 C ATOM 52 CD2 LEU A 2 5.215 3.012 -5.509 0.00 0.00 +0.007 C ATOM 53 CD1 LEU A 2 5.451 0.652 -6.256 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 5.206 2.436 1.911 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 CG GLN A 3 4.498 3.785 2.086 0.00 0.00 +0.098 C BRANCH 55 56 ATOM 56 CD GLN A 3 5.303 4.900 2.717 0.00 0.00 +0.211 C ATOM 57 OE1 GLN A 3 4.770 5.913 3.172 0.00 0.00 -0.276 OA ATOM 58 NE2 GLN A 3 6.661 4.791 2.739 0.00 0.00 -0.329 N ATOM 59 HE21 GLN A 3 7.143 5.627 3.050 0.00 0.00 +0.145 HD ATOM 60 HE22 GLN A 3 7.159 4.197 2.096 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 4.440 -1.511 4.064 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 CG LEU A 4 5.911 -1.091 3.826 0.00 0.00 -0.015 C ATOM 63 CD2 LEU A 4 6.536 -1.772 2.608 0.00 0.00 +0.007 C ATOM 64 CD1 LEU A 4 6.747 -1.438 5.069 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 2.473 -6.692 6.280 0.00 0.00 +0.015 C ATOM 66 CG2 ILE A 6 2.183 -6.206 7.709 0.00 0.00 +0.010 C BRANCH 65 67 ATOM 67 CG1 ILE A 6 1.254 -7.418 5.668 0.00 0.00 +0.002 C ATOM 68 CD1 ILE A 6 -0.044 -6.632 5.558 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 5.010 -6.165 1.216 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 CG LEU A 7 4.787 -7.438 0.376 0.00 0.00 -0.015 C ATOM 71 CD2 LEU A 7 6.146 -7.984 -0.083 0.00 0.00 +0.007 C ATOM 72 CD1 LEU A 7 4.036 -8.546 1.118 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 2.549 -3.192 -1.188 0.00 0.00 +0.086 C BRANCH 73 74 ATOM 74 CG HIS A 8 3.321 -3.400 -2.442 0.00 0.00 +0.038 A ATOM 75 ND1 HIS A 8 4.403 -2.592 -2.739 0.00 0.00 -0.348 N ATOM 76 HD1 HIS A 8 4.758 -1.824 -2.171 0.00 0.00 +0.166 HD ATOM 77 CE1 HIS A 8 4.864 -2.959 -3.970 0.00 0.00 +0.196 A ATOM 78 NE2 HIS A 8 4.163 -3.951 -4.474 0.00 0.00 -0.244 NA ATOM 79 CD2 HIS A 8 3.244 -4.272 -3.506 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 -1.798 -1.811 -1.315 0.00 0.00 -0.303 N ATOM 81 H ALA A 10 -1.288 -2.527 -0.808 0.00 0.00 +0.149 HD ATOM 82 C HIS A 9 -1.506 -1.812 -2.676 0.00 0.00 +0.234 C ATOM 83 O HIS A 9 -2.121 -1.165 -3.517 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 CA ALA A 10 -3.122 -1.475 -0.769 0.00 0.00 +0.156 C ATOM 85 CB ALA A 10 -3.134 -1.856 0.715 0.00 0.00 +0.038 C BRANCH 84 88 ATOM 86 N TYR A 11 -4.658 0.423 -0.278 0.00 0.00 -0.302 N ATOM 87 H TYR A 11 -4.832 -0.007 0.621 0.00 0.00 +0.150 HD ATOM 88 C ALA A 10 -3.554 -0.000 -0.995 0.00 0.00 +0.234 C ATOM 89 O ALA A 10 -3.034 0.725 -1.839 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 CA TYR A 11 -5.099 1.825 -0.349 0.00 0.00 +0.163 C BRANCH 90 93 ATOM 91 N LEU A 12 -4.357 3.915 0.745 0.00 0.00 -0.302 N ATOM 92 H LEU A 12 -4.729 4.360 -0.088 0.00 0.00 +0.150 HD ATOM 93 C TYR A 11 -4.501 2.551 0.880 0.00 0.00 +0.234 C ATOM 94 O TYR A 11 -4.196 1.935 1.902 0.00 0.00 -0.274 OA BRANCH 91 95 ATOM 95 CA LEU A 12 -3.976 4.784 1.864 0.00 0.00 +0.159 C BRANCH 95 98 ATOM 96 CA PRO A 13 -5.378 7.677 0.045 0.00 0.00 +0.162 C ATOM 97 N PRO A 13 -4.407 7.086 1.002 0.00 0.00 -0.288 N ATOM 98 C LEU A 12 -4.892 6.035 1.801 0.00 0.00 +0.237 C ATOM 99 O LEU A 12 -6.011 6.059 2.307 0.00 0.00 -0.274 OA ATOM 100 CD PRO A 13 -3.829 8.184 1.772 0.00 0.00 +0.109 C ATOM 101 CG PRO A 13 -4.886 9.270 1.769 0.00 0.00 +0.021 C ATOM 102 CB PRO A 13 -5.440 9.174 0.362 0.00 0.00 +0.033 C BRANCH 96 105 ATOM 103 N SER A 14 -3.684 6.890 -1.566 0.00 0.00 -0.301 N ATOM 104 H SER A 14 -3.204 6.719 -0.690 0.00 0.00 +0.150 HD ATOM 105 C PRO A 13 -4.928 7.481 -1.424 0.00 0.00 +0.234 C ATOM 106 O PRO A 13 -5.589 7.895 -2.377 0.00 0.00 -0.274 OA BRANCH 103 107 ATOM 107 CA SER A 14 -2.831 7.234 -2.710 0.00 0.00 +0.184 C BRANCH 107 110 ATOM 108 N ILE A 15 -2.609 4.825 -3.082 0.00 0.00 -0.302 N ATOM 109 H ILE A 15 -3.615 4.861 -2.914 0.00 0.00 +0.150 HD ATOM 110 C SER A 14 -1.981 6.043 -3.187 0.00 0.00 +0.236 C ATOM 111 O SER A 14 -0.879 6.185 -3.709 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 CA ILE A 15 -2.137 3.618 -3.774 0.00 0.00 +0.162 C BRANCH 112 113 ATOM 113 C ILE A 15 -3.427 2.841 -4.176 0.00 0.00 +0.234 C ATOM 114 N GLY A 16 -3.283 1.609 -4.774 0.00 0.00 -0.305 N ATOM 115 H GLY A 16 -2.544 0.995 -4.461 0.00 0.00 +0.149 HD ATOM 116 O ILE A 15 -4.530 3.399 -4.112 0.00 0.00 -0.274 OA BRANCH 114 117 ATOM 117 CA GLY A 16 -4.383 1.015 -5.520 0.00 0.00 +0.200 C BRANCH 117 118 ATOM 118 C GLY A 16 -5.255 -0.004 -4.779 0.00 0.00 +0.231 C ATOM 119 N GLY A 17 -4.616 -1.182 -4.465 0.00 0.00 -0.305 N ATOM 120 H GLY A 17 -3.601 -1.150 -4.333 0.00 0.00 +0.149 HD ATOM 121 O GLY A 16 -6.458 0.157 -4.587 0.00 0.00 -0.274 OA BRANCH 119 122 ATOM 122 CA GLY A 17 -5.336 -2.268 -3.843 0.00 0.00 +0.200 C BRANCH 122 123 ATOM 123 C GLY A 17 -4.484 -3.542 -3.709 0.00 0.00 +0.231 C ATOM 124 N VAL A 18 -5.000 -4.466 -2.821 0.00 0.00 -0.301 N ATOM 125 H VAL A 18 -5.980 -4.366 -2.572 0.00 0.00 +0.150 HD ATOM 126 O GLY A 17 -3.439 -3.739 -4.326 0.00 0.00 -0.274 OA BRANCH 124 127 ATOM 127 CA VAL A 18 -4.460 -5.830 -2.737 0.00 0.00 +0.184 C BRANCH 127 128 ATOM 128 CB VAL A 18 -4.117 -6.194 -1.277 0.00 0.00 +0.014 C ATOM 129 CG2 VAL A 18 -5.337 -6.234 -0.351 0.00 0.00 +0.009 C ATOM 130 CG1 VAL A 18 -3.350 -7.516 -1.196 0.00 0.00 +0.009 C ENDBRANCH 127 128 BRANCH 127 131 ATOM 131 C VAL A 18 -5.494 -6.767 -3.370 0.00 0.00 +0.326 C ATOM 132 O VAL A 18 -6.708 -6.609 -3.347 0.00 0.00 -0.249 OA BRANCH 131 133 ATOM 133 OXT VAL A 18 -4.946 -7.841 -3.965 0.00 0.00 -0.479 OA ATOM 134 HXT VAL A 18 -5.705 -8.349 -4.327 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 ENDBRANCH 114 117 ENDBRANCH 112 113 BRANCH 112 135 ATOM 135 CB ILE A 15 -1.032 2.830 -3.023 0.00 0.00 +0.015 C ATOM 136 CG2 ILE A 15 0.357 3.198 -3.569 0.00 0.00 +0.010 C BRANCH 135 138 ATOM 137 CD1 ILE A 15 -0.188 1.983 -0.776 0.00 0.00 +0.004 C ATOM 138 CG1 ILE A 15 -1.073 3.000 -1.492 0.00 0.00 +0.002 C ENDBRANCH 135 138 ENDBRANCH 112 135 ENDBRANCH 108 112 ENDBRANCH 107 110 BRANCH 107 139 ATOM 139 CB SER A 14 -1.889 8.408 -2.369 0.00 0.00 +0.187 C BRANCH 139 140 ATOM 140 OG SER A 14 -2.581 9.484 -1.729 0.00 0.00 -0.393 OA ATOM 141 H SER A 14 -2.013 10.271 -1.786 0.00 0.00 +0.209 HD ENDBRANCH 139 140 ENDBRANCH 107 139 ENDBRANCH 103 107 ENDBRANCH 96 105 ENDBRANCH 95 98 BRANCH 95 142 ATOM 142 CB LEU A 12 -2.480 5.136 1.857 0.00 0.00 +0.034 C BRANCH 142 143 ATOM 143 CG LEU A 12 -1.519 4.030 2.329 0.00 0.00 -0.015 C ATOM 144 CD2 LEU A 12 -1.720 3.650 3.797 0.00 0.00 +0.007 C ATOM 145 CD1 LEU A 12 -0.074 4.511 2.128 0.00 0.00 +0.007 C ENDBRANCH 142 143 ENDBRANCH 95 142 ENDBRANCH 91 95 ENDBRANCH 90 93 BRANCH 90 146 ATOM 146 CB TYR A 11 -6.635 1.888 -0.323 0.00 0.00 +0.067 C BRANCH 146 147 ATOM 147 CG TYR A 11 -7.192 3.231 -0.727 0.00 0.00 -0.045 A ATOM 148 CD2 TYR A 11 -7.038 3.683 -2.045 0.00 0.00 +0.007 A ATOM 149 CE2 TYR A 11 -7.466 4.957 -2.415 0.00 0.00 +0.045 A ATOM 150 CZ TYR A 11 -8.090 5.764 -1.472 0.00 0.00 +0.117 A ATOM 151 CE1 TYR A 11 -8.317 5.307 -0.181 0.00 0.00 +0.045 A ATOM 152 CD1 TYR A 11 -7.853 4.046 0.199 0.00 0.00 +0.007 A BRANCH 150 153 ATOM 153 OH TYR A 11 -8.448 7.048 -1.776 0.00 0.00 -0.507 OA ATOM 154 HH TYR A 11 -7.926 7.312 -2.563 0.00 0.00 +0.292 HD ENDBRANCH 150 153 ENDBRANCH 146 147 ENDBRANCH 90 146 ENDBRANCH 86 90 ENDBRANCH 84 88 ENDBRANCH 80 84 ENDBRANCH 1 82 BRANCH 1 155 ATOM 155 CB HIS A 9 -0.051 -2.878 -4.507 0.00 0.00 +0.086 C BRANCH 155 156 ATOM 156 CG HIS A 9 0.720 -1.803 -5.190 0.00 0.00 +0.038 A ATOM 157 ND1 HIS A 9 1.851 -2.060 -5.935 0.00 0.00 -0.348 N ATOM 158 HD1 HIS A 9 2.313 -2.958 -6.051 0.00 0.00 +0.166 HD ATOM 159 CE1 HIS A 9 2.213 -0.892 -6.535 0.00 0.00 +0.196 A ATOM 160 NE2 HIS A 9 1.451 0.110 -6.151 0.00 0.00 -0.244 NA ATOM 161 CD2 HIS A 9 0.510 -0.451 -5.329 0.00 0.00 +0.133 A ENDBRANCH 155 156 ENDBRANCH 1 155 TORSDOF 62