REMARK Name = BDB058199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C ALA A 10 7.505 -2.345 -1.967 0.00 0.00 +0.234 C ATOM 2 N TYR A 11 7.079 -2.006 -0.718 0.00 0.00 -0.302 N ATOM 3 H TYR A 11 7.611 -1.240 -0.303 0.00 0.00 +0.150 HD ATOM 4 O ALA A 10 8.533 -1.804 -2.379 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 10 6.764 -3.453 -2.773 0.00 0.00 +0.156 C ATOM 6 CB ALA A 10 7.504 -3.885 -4.047 0.00 0.00 +0.038 C BRANCH 5 8 ATOM 7 C HIS A 9 5.003 -2.073 -3.851 0.00 0.00 +0.234 C ATOM 8 N ALA A 10 5.355 -3.135 -3.048 0.00 0.00 -0.303 N ATOM 9 H ALA A 10 4.669 -3.832 -2.797 0.00 0.00 +0.149 HD ATOM 10 O HIS A 9 5.843 -1.272 -4.267 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA HIS A 9 3.531 -1.965 -4.320 0.00 0.00 +0.165 C BRANCH 11 13 ATOM 12 C HIS A 8 3.171 -1.676 -6.865 0.00 0.00 +0.234 C ATOM 13 N HIS A 9 3.514 -2.348 -5.734 0.00 0.00 -0.302 N ATOM 14 H HIS A 9 3.867 -3.269 -5.970 0.00 0.00 +0.150 HD ATOM 15 O HIS A 8 3.283 -2.315 -7.920 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA HIS A 8 2.753 -0.197 -6.869 0.00 0.00 +0.165 C BRANCH 16 18 ATOM 17 C LEU A 7 0.815 1.171 -6.188 0.00 0.00 +0.234 C ATOM 18 N HIS A 8 1.612 0.057 -5.980 0.00 0.00 -0.302 N ATOM 19 H HIS A 8 1.643 -0.289 -5.035 0.00 0.00 +0.150 HD ATOM 20 O LEU A 7 0.764 1.742 -7.277 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA LEU A 7 -0.009 1.590 -4.951 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C ILE A 6 0.395 4.029 -4.908 0.00 0.00 +0.234 C ATOM 23 N LEU A 7 -0.460 2.962 -5.078 0.00 0.00 -0.302 N ATOM 24 H LEU A 7 -1.438 3.159 -5.263 0.00 0.00 +0.150 HD ATOM 25 O ILE A 6 1.600 3.846 -4.743 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA ILE A 6 -0.255 5.435 -5.088 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 N ILE A 6 -1.643 5.400 -4.577 0.00 0.00 -0.302 N ATOM 28 H ILE A 6 -1.765 5.504 -3.579 0.00 0.00 +0.150 HD ATOM 29 C PRO A 5 -2.720 5.111 -5.388 0.00 0.00 +0.234 C ATOM 30 O PRO A 5 -2.561 4.793 -6.561 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 CA PRO A 5 -4.104 5.079 -4.695 0.00 0.00 +0.162 C ATOM 32 N PRO A 5 -4.432 6.361 -4.062 0.00 0.00 -0.288 N ATOM 33 C LEU A 4 -4.241 6.781 -2.770 0.00 0.00 +0.237 C ATOM 34 O LEU A 4 -4.540 7.932 -2.436 0.00 0.00 -0.274 OA ATOM 35 CD PRO A 5 -5.237 7.182 -4.956 0.00 0.00 +0.109 C ATOM 36 CG PRO A 5 -5.444 6.347 -6.214 0.00 0.00 +0.021 C ATOM 37 CB PRO A 5 -5.221 4.915 -5.731 0.00 0.00 +0.033 C BRANCH 33 38 ATOM 38 CA LEU A 4 -3.641 5.821 -1.722 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 N LEU A 4 -2.472 6.556 -1.202 0.00 0.00 -0.302 N ATOM 40 H LEU A 4 -2.645 7.553 -1.072 0.00 0.00 +0.150 HD ATOM 41 C GLN A 3 -1.485 6.132 -0.359 0.00 0.00 +0.234 C ATOM 42 O GLN A 3 -0.921 6.987 0.332 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA GLN A 3 -0.976 4.680 -0.403 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 N GLN A 3 0.373 4.795 -0.979 0.00 0.00 -0.302 N ATOM 45 H GLN A 3 0.919 5.596 -0.665 0.00 0.00 +0.150 HD ATOM 46 C LEU A 2 1.130 3.679 -1.285 0.00 0.00 +0.234 C ATOM 47 O LEU A 2 0.629 2.563 -1.416 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 CA LEU A 2 2.624 3.971 -1.596 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 N LEU A 2 3.076 5.322 -1.232 0.00 0.00 -0.303 N ATOM 50 H LEU A 2 3.532 5.851 -1.957 0.00 0.00 +0.149 HD ATOM 51 C SER A 1 3.297 5.718 0.076 0.00 0.00 +0.233 C ATOM 52 O SER A 1 2.811 5.125 1.035 0.00 0.00 -0.274 OA BRANCH 51 53 ATOM 53 CA SER A 1 4.239 6.924 0.205 0.00 0.00 +0.163 C BRANCH 53 54 ATOM 54 N SER A 1 3.793 8.052 -0.657 0.00 0.00 -0.318 NA ATOM 55 H1 SER A 1 4.319 8.872 -0.329 0.00 0.00 +0.119 HD ATOM 56 H2 SER A 1 4.111 7.902 -1.612 0.00 0.00 +0.119 HD ENDBRANCH 53 54 BRANCH 53 57 ATOM 57 CB SER A 1 4.357 7.372 1.668 0.00 0.00 +0.183 C BRANCH 57 58 ATOM 58 OG SER A 1 5.322 8.429 1.767 0.00 0.00 -0.393 OA ATOM 59 H SER A 1 5.432 8.604 2.720 0.00 0.00 +0.209 HD ENDBRANCH 57 58 ENDBRANCH 53 57 ENDBRANCH 51 53 ENDBRANCH 48 49 BRANCH 48 60 ATOM 60 CB LEU A 2 3.577 2.869 -1.094 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 CG LEU A 2 4.704 2.498 -2.089 0.00 0.00 -0.015 C ATOM 62 CD2 LEU A 2 5.499 3.696 -2.605 0.00 0.00 +0.007 C ATOM 63 CD1 LEU A 2 5.668 1.507 -1.434 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 48 60 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 64 ATOM 64 CB GLN A 3 -0.870 4.087 1.011 0.00 0.00 +0.041 C BRANCH 64 65 ATOM 65 CG GLN A 3 -2.188 3.787 1.712 0.00 0.00 +0.098 C BRANCH 65 66 ATOM 66 CD GLN A 3 -2.909 2.613 1.091 0.00 0.00 +0.211 C ATOM 67 OE1 GLN A 3 -3.028 2.441 -0.117 0.00 0.00 -0.276 OA ATOM 68 NE2 GLN A 3 -3.472 1.752 1.985 0.00 0.00 -0.329 N ATOM 69 HE21 GLN A 3 -3.935 0.919 1.638 0.00 0.00 +0.145 HD ATOM 70 HE22 GLN A 3 -3.643 2.013 2.948 0.00 0.00 +0.145 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 43 64 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 71 ATOM 71 CB LEU A 4 -4.671 5.607 -0.593 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 CG LEU A 4 -5.708 4.494 -0.829 0.00 0.00 -0.015 C ATOM 73 CD2 LEU A 4 -6.356 4.111 0.506 0.00 0.00 +0.007 C ATOM 74 CD1 LEU A 4 -6.802 4.902 -1.814 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 38 71 ENDBRANCH 33 38 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 75 ATOM 75 CB ILE A 6 0.550 6.581 -4.392 0.00 0.00 +0.015 C ATOM 76 CG2 ILE A 6 1.923 6.797 -5.053 0.00 0.00 +0.010 C BRANCH 75 78 ATOM 77 CD1 ILE A 6 0.367 9.011 -3.531 0.00 0.00 +0.004 C ATOM 78 CG1 ILE A 6 -0.241 7.918 -4.404 0.00 0.00 +0.002 C ENDBRANCH 75 78 ENDBRANCH 26 75 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 79 ATOM 79 CB LEU A 7 -1.155 0.623 -4.604 0.00 0.00 +0.034 C BRANCH 79 80 ATOM 80 CG LEU A 7 -2.282 0.492 -5.650 0.00 0.00 -0.015 C ATOM 81 CD2 LEU A 7 -3.576 0.041 -4.962 0.00 0.00 +0.007 C ATOM 82 CD1 LEU A 7 -1.944 -0.509 -6.755 0.00 0.00 +0.007 C ENDBRANCH 79 80 ENDBRANCH 21 79 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 83 ATOM 83 CB HIS A 8 3.927 0.747 -6.525 0.00 0.00 +0.086 C BRANCH 83 84 ATOM 84 CG HIS A 8 5.185 0.472 -7.269 0.00 0.00 +0.038 A ATOM 85 ND1 HIS A 8 6.337 0.041 -6.655 0.00 0.00 -0.348 N ATOM 86 HD1 HIS A 8 6.447 -0.212 -5.674 0.00 0.00 +0.166 HD ATOM 87 CE1 HIS A 8 7.305 -0.056 -7.616 0.00 0.00 +0.196 A ATOM 88 NE2 HIS A 8 6.834 0.237 -8.808 0.00 0.00 -0.244 NA ATOM 89 CD2 HIS A 8 5.521 0.570 -8.603 0.00 0.00 +0.133 A ENDBRANCH 83 84 ENDBRANCH 16 83 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 90 ATOM 90 CB HIS A 9 2.461 -2.785 -3.599 0.00 0.00 +0.086 C BRANCH 90 91 ATOM 91 CG HIS A 9 2.299 -2.518 -2.148 0.00 0.00 +0.038 A ATOM 92 ND1 HIS A 9 1.316 -3.145 -1.423 0.00 0.00 -0.348 N ATOM 93 HD1 HIS A 9 0.557 -3.715 -1.779 0.00 0.00 +0.166 HD ATOM 94 CE1 HIS A 9 1.474 -2.763 -0.124 0.00 0.00 +0.196 A ATOM 95 NE2 HIS A 9 2.503 -1.966 0.035 0.00 0.00 -0.244 NA ATOM 96 CD2 HIS A 9 2.925 -1.694 -1.241 0.00 0.00 +0.133 A ENDBRANCH 90 91 ENDBRANCH 11 90 ENDBRANCH 7 11 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 2 97 ATOM 97 CA TYR A 11 6.033 -2.556 0.149 0.00 0.00 +0.163 C BRANCH 97 98 ATOM 98 C TYR A 11 5.728 -1.498 1.241 0.00 0.00 +0.234 C ATOM 99 N LEU A 12 4.612 -1.765 2.008 0.00 0.00 -0.302 N ATOM 100 H LEU A 12 3.808 -2.057 1.439 0.00 0.00 +0.150 HD ATOM 101 O TYR A 11 6.504 -0.563 1.433 0.00 0.00 -0.274 OA BRANCH 99 102 ATOM 102 CA LEU A 12 4.223 -0.969 3.192 0.00 0.00 +0.159 C BRANCH 102 103 ATOM 103 C LEU A 12 3.261 0.143 2.723 0.00 0.00 +0.237 C ATOM 104 N PRO A 13 1.932 0.071 3.109 0.00 0.00 -0.288 N ATOM 105 CA PRO A 13 1.291 -0.798 4.105 0.00 0.00 +0.162 C ATOM 106 CB PRO A 13 0.040 -0.018 4.517 0.00 0.00 +0.033 C ATOM 107 CG PRO A 13 -0.335 0.736 3.251 0.00 0.00 +0.021 C ATOM 108 CD PRO A 13 1.010 1.094 2.641 0.00 0.00 +0.109 C ATOM 109 O LEU A 12 3.649 1.041 1.970 0.00 0.00 -0.274 OA BRANCH 105 110 ATOM 110 C PRO A 13 0.899 -2.170 3.517 0.00 0.00 +0.234 C ATOM 111 N SER A 14 1.702 -3.224 3.920 0.00 0.00 -0.301 N ATOM 112 H SER A 14 2.003 -3.196 4.890 0.00 0.00 +0.150 HD ATOM 113 O PRO A 13 -0.023 -2.334 2.720 0.00 0.00 -0.274 OA BRANCH 111 114 ATOM 114 CA SER A 14 1.366 -4.564 3.444 0.00 0.00 +0.184 C BRANCH 114 115 ATOM 115 C SER A 14 0.156 -5.055 4.249 0.00 0.00 +0.236 C ATOM 116 N ARG A 15 -0.833 -5.757 3.614 0.00 0.00 -0.302 N ATOM 117 H ARG A 15 -1.609 -5.982 4.229 0.00 0.00 +0.150 HD ATOM 118 O SER A 14 0.026 -4.812 5.450 0.00 0.00 -0.274 OA BRANCH 116 119 ATOM 119 CA ARG A 15 -0.881 -6.220 2.218 0.00 0.00 +0.159 C BRANCH 119 120 ATOM 120 C ARG A 15 -1.287 -5.088 1.240 0.00 0.00 +0.234 C ATOM 121 N HIS A 16 -2.200 -4.194 1.751 0.00 0.00 -0.302 N ATOM 122 H HIS A 16 -1.953 -3.938 2.711 0.00 0.00 +0.150 HD ATOM 123 O ARG A 15 -0.895 -5.106 0.074 0.00 0.00 -0.274 OA BRANCH 121 124 ATOM 124 CA HIS A 16 -2.738 -3.022 1.000 0.00 0.00 +0.165 C BRANCH 124 125 ATOM 125 C HIS A 16 -3.724 -2.313 1.956 0.00 0.00 +0.234 C ATOM 126 N TYR A 17 -4.351 -3.189 2.830 0.00 0.00 -0.302 N ATOM 127 H TYR A 17 -3.964 -4.122 2.868 0.00 0.00 +0.150 HD ATOM 128 O HIS A 16 -4.003 -1.118 1.895 0.00 0.00 -0.274 OA BRANCH 126 129 ATOM 129 CA TYR A 17 -5.109 -2.720 3.980 0.00 0.00 +0.163 C BRANCH 129 130 ATOM 130 C TYR A 17 -4.078 -2.286 5.041 0.00 0.00 +0.234 C ATOM 131 N TYR A 18 -4.588 -1.505 6.056 0.00 0.00 -0.301 N ATOM 132 H TYR A 18 -5.580 -1.572 6.237 0.00 0.00 +0.150 HD ATOM 133 O TYR A 17 -2.901 -2.648 5.007 0.00 0.00 -0.274 OA BRANCH 131 134 ATOM 134 CA TYR A 18 -3.734 -1.104 7.180 0.00 0.00 +0.186 C BRANCH 134 135 ATOM 135 C TYR A 18 -3.698 -2.246 8.191 0.00 0.00 +0.326 C ATOM 136 O TYR A 18 -4.546 -3.116 8.329 0.00 0.00 -0.249 OA BRANCH 135 137 ATOM 137 OXT TYR A 18 -2.616 -2.204 8.993 0.00 0.00 -0.479 OA ATOM 138 HXT TYR A 18 -2.697 -2.993 9.568 0.00 0.00 +0.295 HD ENDBRANCH 135 137 ENDBRANCH 134 135 BRANCH 134 139 ATOM 139 CB TYR A 18 -4.256 0.165 7.870 0.00 0.00 +0.069 C BRANCH 139 140 ATOM 140 CG TYR A 18 -4.345 1.339 6.921 0.00 0.00 -0.045 A ATOM 141 CD2 TYR A 18 -3.180 1.987 6.485 0.00 0.00 +0.007 A ATOM 142 CE2 TYR A 18 -3.260 3.031 5.565 0.00 0.00 +0.045 A ATOM 143 CZ TYR A 18 -4.499 3.426 5.074 0.00 0.00 +0.117 A ATOM 144 CE1 TYR A 18 -5.667 2.804 5.503 0.00 0.00 +0.045 A ATOM 145 CD1 TYR A 18 -5.589 1.770 6.437 0.00 0.00 +0.007 A BRANCH 143 146 ATOM 146 OH TYR A 18 -4.522 4.416 4.137 0.00 0.00 -0.507 OA ATOM 147 HH TYR A 18 -5.447 4.657 3.951 0.00 0.00 +0.292 HD ENDBRANCH 143 146 ENDBRANCH 139 140 ENDBRANCH 134 139 ENDBRANCH 131 134 ENDBRANCH 129 130 BRANCH 129 148 ATOM 148 CB TYR A 17 -6.012 -3.813 4.592 0.00 0.00 +0.067 C BRANCH 148 149 ATOM 149 CG TYR A 17 -6.549 -4.831 3.613 0.00 0.00 -0.045 A ATOM 150 CD2 TYR A 17 -6.249 -6.194 3.792 0.00 0.00 +0.007 A ATOM 151 CE2 TYR A 17 -6.708 -7.146 2.881 0.00 0.00 +0.045 A ATOM 152 CZ TYR A 17 -7.468 -6.739 1.792 0.00 0.00 +0.117 A ATOM 153 CE1 TYR A 17 -7.780 -5.400 1.602 0.00 0.00 +0.045 A ATOM 154 CD1 TYR A 17 -7.333 -4.445 2.519 0.00 0.00 +0.007 A BRANCH 152 155 ATOM 155 OH TYR A 17 -7.935 -7.636 0.879 0.00 0.00 -0.507 OA ATOM 156 HH TYR A 17 -7.678 -8.533 1.152 0.00 0.00 +0.292 HD ENDBRANCH 152 155 ENDBRANCH 148 149 ENDBRANCH 129 148 ENDBRANCH 126 129 ENDBRANCH 124 125 BRANCH 124 157 ATOM 157 CB HIS A 16 -3.521 -3.364 -0.284 0.00 0.00 +0.086 C BRANCH 157 158 ATOM 158 CG HIS A 16 -2.681 -3.381 -1.518 0.00 0.00 +0.038 A ATOM 159 ND1 HIS A 16 -2.665 -4.444 -2.390 0.00 0.00 -0.348 N ATOM 160 HD1 HIS A 16 -3.192 -5.308 -2.300 0.00 0.00 +0.166 HD ATOM 161 CE1 HIS A 16 -1.751 -4.159 -3.368 0.00 0.00 +0.196 A ATOM 162 NE2 HIS A 16 -1.202 -2.976 -3.189 0.00 0.00 -0.244 NA ATOM 163 CD2 HIS A 16 -1.817 -2.460 -2.073 0.00 0.00 +0.133 A ENDBRANCH 157 158 ENDBRANCH 124 157 ENDBRANCH 121 124 ENDBRANCH 119 120 BRANCH 119 164 ATOM 164 CB ARG A 15 -1.862 -7.402 2.125 0.00 0.00 +0.033 C BRANCH 164 165 ATOM 165 CG ARG A 15 -1.853 -8.127 0.771 0.00 0.00 +0.023 C BRANCH 165 166 ATOM 166 CD ARG A 15 -2.982 -7.678 -0.163 0.00 0.00 +0.115 C BRANCH 166 167 ATOM 167 NE ARG A 15 -2.856 -8.352 -1.445 0.00 0.00 -0.356 N ATOM 168 HE ARG A 15 -2.833 -9.363 -1.355 0.00 0.00 +0.162 HD BRANCH 167 169 ATOM 169 CZ ARG A 15 -3.568 -7.946 -2.521 0.00 0.00 +0.188 C ATOM 170 NH1 ARG A 15 -4.174 -6.819 -2.620 0.00 0.00 -0.269 NA ATOM 171 HH1 ARG A 15 -4.678 -6.787 -3.514 0.00 0.00 +0.190 HD BRANCH 169 172 ATOM 172 NH2 ARG A 15 -3.555 -8.868 -3.505 0.00 0.00 -0.370 N ATOM 173 HH21 ARG A 15 -2.643 -9.300 -3.630 0.00 0.00 +0.159 HD ATOM 174 HH22 ARG A 15 -3.921 -8.556 -4.394 0.00 0.00 +0.159 HD ENDBRANCH 169 172 ENDBRANCH 167 169 ENDBRANCH 166 167 ENDBRANCH 165 166 ENDBRANCH 164 165 ENDBRANCH 119 164 ENDBRANCH 116 119 ENDBRANCH 114 115 BRANCH 114 175 ATOM 175 CB SER A 14 2.547 -5.530 3.547 0.00 0.00 +0.187 C BRANCH 175 176 ATOM 176 OG SER A 14 3.321 -5.314 4.728 0.00 0.00 -0.393 OA ATOM 177 H SER A 14 3.816 -4.483 4.598 0.00 0.00 +0.209 HD ENDBRANCH 175 176 ENDBRANCH 114 175 ENDBRANCH 111 114 ENDBRANCH 105 110 ENDBRANCH 102 103 BRANCH 102 178 ATOM 178 CB LEU A 12 5.420 -0.433 4.009 0.00 0.00 +0.034 C BRANCH 178 179 ATOM 179 CG LEU A 12 5.202 -0.111 5.502 0.00 0.00 -0.015 C ATOM 180 CD2 LEU A 12 4.755 -1.327 6.314 0.00 0.00 +0.007 C ATOM 181 CD1 LEU A 12 4.285 1.086 5.737 0.00 0.00 +0.007 C ENDBRANCH 178 179 ENDBRANCH 102 178 ENDBRANCH 99 102 ENDBRANCH 97 98 BRANCH 97 182 ATOM 182 CB TYR A 11 6.401 -3.915 0.790 0.00 0.00 +0.067 C BRANCH 182 183 ATOM 183 CG TYR A 11 7.293 -3.880 2.017 0.00 0.00 -0.045 A ATOM 184 CD2 TYR A 11 6.876 -4.505 3.202 0.00 0.00 +0.007 A ATOM 185 CE2 TYR A 11 7.659 -4.443 4.355 0.00 0.00 +0.045 A ATOM 186 CZ TYR A 11 8.868 -3.758 4.330 0.00 0.00 +0.117 A ATOM 187 CE1 TYR A 11 9.318 -3.159 3.160 0.00 0.00 +0.045 A ATOM 188 CD1 TYR A 11 8.536 -3.228 2.003 0.00 0.00 +0.007 A BRANCH 186 189 ATOM 189 OH TYR A 11 9.590 -3.701 5.485 0.00 0.00 -0.507 OA ATOM 190 HH TYR A 11 10.367 -3.138 5.331 0.00 0.00 +0.292 HD ENDBRANCH 186 189 ENDBRANCH 182 183 ENDBRANCH 97 182 ENDBRANCH 2 97 TORSDOF 73