USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0768) USER MOD Single : A 5 MET CE :methyl -142:sc= -1.32 (180deg=-2.56) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 72:sc= 0.0621 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 81:sc= 0.00821 USER MOD Single : A 23 SER OG : rot 84:sc= 1.18 USER MOD Single : A 24 GLN : amide:sc= -0.39 K(o=-0.39,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 3 14.189 5.042 -9.618 1.00 0.00 N ATOM 22 CA GLU A 3 13.031 5.974 -9.507 1.00 0.00 C ATOM 23 C GLU A 3 11.735 5.210 -9.791 1.00 0.00 C ATOM 24 O GLU A 3 10.719 5.442 -9.166 1.00 0.00 O ATOM 25 CB GLU A 3 13.188 7.110 -10.520 1.00 0.00 C ATOM 26 CG GLU A 3 14.509 7.840 -10.268 1.00 0.00 C ATOM 27 CD GLU A 3 15.101 8.302 -11.601 1.00 0.00 C ATOM 28 OE1 GLU A 3 14.332 8.524 -12.524 1.00 0.00 O ATOM 29 OE2 GLU A 3 16.311 8.428 -11.678 1.00 0.00 O ATOM 0 HA GLU A 3 12.995 6.391 -8.500 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.168 6.712 -11.535 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.354 7.806 -10.434 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.344 8.697 -9.615 1.00 0.00 H new ATOM 0 HG3 GLU A 3 15.209 7.180 -9.757 1.00 0.00 H new ATOM 36 N LYS A 4 11.761 4.301 -10.726 1.00 0.00 N ATOM 37 CA LYS A 4 10.531 3.525 -11.043 1.00 0.00 C ATOM 38 C LYS A 4 10.218 2.581 -9.881 1.00 0.00 C ATOM 39 O LYS A 4 9.102 2.511 -9.405 1.00 0.00 O ATOM 40 CB LYS A 4 10.755 2.710 -12.319 1.00 0.00 C ATOM 41 CG LYS A 4 10.393 3.560 -13.538 1.00 0.00 C ATOM 42 CD LYS A 4 11.301 4.790 -13.592 1.00 0.00 C ATOM 43 CE LYS A 4 11.330 5.344 -15.018 1.00 0.00 C ATOM 44 NZ LYS A 4 9.974 5.834 -15.390 1.00 0.00 N ATOM 0 H LYS A 4 12.581 4.063 -11.284 1.00 0.00 H new ATOM 0 HA LYS A 4 9.696 4.209 -11.194 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.795 2.391 -12.381 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.145 1.807 -12.298 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.504 2.973 -14.450 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.349 3.868 -13.482 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.939 5.552 -12.902 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.309 4.525 -13.274 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.054 6.156 -15.089 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.651 4.569 -15.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.034 6.389 -16.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.340 5.023 -15.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.600 6.433 -14.626 1.00 0.00 H new ATOM 58 N MET A 5 11.199 1.856 -9.414 1.00 0.00 N ATOM 59 CA MET A 5 10.961 0.922 -8.279 1.00 0.00 C ATOM 60 C MET A 5 10.619 1.727 -7.025 1.00 0.00 C ATOM 61 O MET A 5 10.082 1.208 -6.068 1.00 0.00 O ATOM 62 CB MET A 5 12.224 0.093 -8.027 1.00 0.00 C ATOM 63 CG MET A 5 12.078 -1.275 -8.696 1.00 0.00 C ATOM 64 SD MET A 5 12.329 -1.106 -10.482 1.00 0.00 S ATOM 65 CE MET A 5 10.586 -0.955 -10.943 1.00 0.00 C ATOM 0 H MET A 5 12.155 1.871 -9.770 1.00 0.00 H new ATOM 0 HA MET A 5 10.133 0.255 -8.521 1.00 0.00 H new ATOM 0 HB2 MET A 5 13.097 0.612 -8.422 1.00 0.00 H new ATOM 0 HB3 MET A 5 12.384 -0.029 -6.956 1.00 0.00 H new ATOM 0 HG2 MET A 5 12.804 -1.974 -8.281 1.00 0.00 H new ATOM 0 HG3 MET A 5 11.089 -1.686 -8.495 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.410 -1.485 -11.879 1.00 0.00 H new ATOM 0 HE2 MET A 5 9.964 -1.386 -10.159 1.00 0.00 H new ATOM 0 HE3 MET A 5 10.333 0.098 -11.069 1.00 0.00 H new ATOM 75 N SER A 6 10.926 2.996 -7.025 1.00 0.00 N ATOM 76 CA SER A 6 10.615 3.838 -5.836 1.00 0.00 C ATOM 77 C SER A 6 9.138 4.232 -5.872 1.00 0.00 C ATOM 78 O SER A 6 8.480 4.315 -4.854 1.00 0.00 O ATOM 79 CB SER A 6 11.480 5.099 -5.863 1.00 0.00 C ATOM 80 OG SER A 6 12.118 5.257 -4.603 1.00 0.00 O ATOM 0 H SER A 6 11.379 3.485 -7.797 1.00 0.00 H new ATOM 0 HA SER A 6 10.823 3.277 -4.925 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.226 5.026 -6.655 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.865 5.971 -6.084 1.00 0.00 H new ATOM 0 HG SER A 6 12.675 6.063 -4.617 1.00 0.00 H new ATOM 86 N THR A 7 8.610 4.467 -7.042 1.00 0.00 N ATOM 87 CA THR A 7 7.176 4.848 -7.150 1.00 0.00 C ATOM 88 C THR A 7 6.321 3.586 -7.067 1.00 0.00 C ATOM 89 O THR A 7 5.151 3.633 -6.744 1.00 0.00 O ATOM 90 CB THR A 7 6.932 5.547 -8.488 1.00 0.00 C ATOM 91 OG1 THR A 7 7.782 6.681 -8.590 1.00 0.00 O ATOM 92 CG2 THR A 7 5.471 5.992 -8.577 1.00 0.00 C ATOM 0 H THR A 7 9.112 4.411 -7.928 1.00 0.00 H new ATOM 0 HA THR A 7 6.911 5.526 -6.339 1.00 0.00 H new ATOM 0 HB THR A 7 7.148 4.856 -9.303 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.706 6.386 -8.733 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.300 6.490 -9.531 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.820 5.121 -8.500 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.251 6.683 -7.763 1.00 0.00 H new ATOM 100 N ALA A 8 6.902 2.453 -7.350 1.00 0.00 N ATOM 101 CA ALA A 8 6.135 1.183 -7.282 1.00 0.00 C ATOM 102 C ALA A 8 6.154 0.673 -5.844 1.00 0.00 C ATOM 103 O ALA A 8 5.175 0.154 -5.343 1.00 0.00 O ATOM 104 CB ALA A 8 6.782 0.149 -8.205 1.00 0.00 C ATOM 0 H ALA A 8 7.879 2.354 -7.626 1.00 0.00 H new ATOM 0 HA ALA A 8 5.106 1.351 -7.599 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.220 -0.784 -8.156 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.778 0.522 -9.229 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.810 -0.029 -7.888 1.00 0.00 H new ATOM 110 N ILE A 9 7.259 0.829 -5.172 1.00 0.00 N ATOM 111 CA ILE A 9 7.337 0.361 -3.765 1.00 0.00 C ATOM 112 C ILE A 9 6.485 1.280 -2.889 1.00 0.00 C ATOM 113 O ILE A 9 5.913 0.858 -1.904 1.00 0.00 O ATOM 114 CB ILE A 9 8.791 0.385 -3.287 1.00 0.00 C ATOM 115 CG1 ILE A 9 9.359 1.798 -3.425 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.620 -0.581 -4.134 1.00 0.00 C ATOM 117 CD1 ILE A 9 9.642 2.372 -2.037 1.00 0.00 C ATOM 0 H ILE A 9 8.109 1.260 -5.537 1.00 0.00 H new ATOM 0 HA ILE A 9 6.964 -0.661 -3.697 1.00 0.00 H new ATOM 0 HB ILE A 9 8.831 0.082 -2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.275 1.777 -4.015 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.652 2.435 -3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.656 -0.565 -3.795 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.220 -1.590 -4.032 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.576 -0.278 -5.180 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.047 3.379 -2.135 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.716 2.408 -1.462 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.365 1.739 -1.522 1.00 0.00 H new ATOM 129 N SER A 10 6.383 2.532 -3.246 1.00 0.00 N ATOM 130 CA SER A 10 5.553 3.468 -2.439 1.00 0.00 C ATOM 131 C SER A 10 4.077 3.131 -2.658 1.00 0.00 C ATOM 132 O SER A 10 3.346 2.860 -1.724 1.00 0.00 O ATOM 133 CB SER A 10 5.826 4.907 -2.881 1.00 0.00 C ATOM 134 OG SER A 10 4.598 5.621 -2.956 1.00 0.00 O ATOM 0 H SER A 10 6.838 2.945 -4.060 1.00 0.00 H new ATOM 0 HA SER A 10 5.801 3.369 -1.382 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.500 5.394 -2.176 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.322 4.913 -3.851 1.00 0.00 H new ATOM 0 HG SER A 10 4.773 6.543 -3.238 1.00 0.00 H new ATOM 140 N VAL A 11 3.635 3.128 -3.887 1.00 0.00 N ATOM 141 CA VAL A 11 2.211 2.791 -4.158 1.00 0.00 C ATOM 142 C VAL A 11 1.892 1.448 -3.500 1.00 0.00 C ATOM 143 O VAL A 11 0.763 1.169 -3.149 1.00 0.00 O ATOM 144 CB VAL A 11 1.984 2.692 -5.670 1.00 0.00 C ATOM 145 CG1 VAL A 11 0.635 2.025 -5.943 1.00 0.00 C ATOM 146 CG2 VAL A 11 1.988 4.097 -6.278 1.00 0.00 C ATOM 0 H VAL A 11 4.197 3.344 -4.711 1.00 0.00 H new ATOM 0 HA VAL A 11 1.561 3.567 -3.753 1.00 0.00 H new ATOM 0 HB VAL A 11 2.780 2.097 -6.118 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.475 1.955 -7.019 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.629 1.025 -5.510 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.162 2.619 -5.495 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.827 4.028 -7.354 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.192 4.690 -5.829 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.949 4.574 -6.085 1.00 0.00 H new ATOM 156 N LEU A 12 2.885 0.618 -3.321 1.00 0.00 N ATOM 157 CA LEU A 12 2.641 -0.700 -2.674 1.00 0.00 C ATOM 158 C LEU A 12 2.189 -0.469 -1.231 1.00 0.00 C ATOM 159 O LEU A 12 1.106 -0.858 -0.841 1.00 0.00 O ATOM 160 CB LEU A 12 3.928 -1.524 -2.683 1.00 0.00 C ATOM 161 CG LEU A 12 3.983 -2.368 -3.958 1.00 0.00 C ATOM 162 CD1 LEU A 12 5.307 -3.132 -4.008 1.00 0.00 C ATOM 163 CD2 LEU A 12 2.819 -3.362 -3.962 1.00 0.00 C ATOM 0 H LEU A 12 3.851 0.797 -3.595 1.00 0.00 H new ATOM 0 HA LEU A 12 1.868 -1.241 -3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.795 -0.865 -2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.966 -2.169 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 12 3.907 -1.716 -4.829 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.346 -3.733 -4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.136 -2.424 -4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.384 -3.784 -3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.857 -3.964 -4.870 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.894 -4.014 -3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.875 -2.817 -3.927 1.00 0.00 H new ATOM 175 N LEU A 13 3.005 0.172 -0.435 1.00 0.00 N ATOM 176 CA LEU A 13 2.606 0.432 0.976 1.00 0.00 C ATOM 177 C LEU A 13 1.196 1.022 0.986 1.00 0.00 C ATOM 178 O LEU A 13 0.438 0.836 1.918 1.00 0.00 O ATOM 179 CB LEU A 13 3.582 1.426 1.612 1.00 0.00 C ATOM 180 CG LEU A 13 4.840 0.686 2.071 1.00 0.00 C ATOM 181 CD1 LEU A 13 4.446 -0.467 2.994 1.00 0.00 C ATOM 182 CD2 LEU A 13 5.578 0.132 0.851 1.00 0.00 C ATOM 0 H LEU A 13 3.925 0.524 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 13 2.625 -0.498 1.544 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.846 2.202 0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.110 1.923 2.460 1.00 0.00 H new ATOM 0 HG LEU A 13 5.491 1.375 2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.342 -0.994 3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.919 -0.073 3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.795 -1.157 2.457 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.475 -0.395 1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.927 -0.557 0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.860 0.953 0.192 1.00 0.00 H new ATOM 194 N ALA A 14 0.839 1.728 -0.053 1.00 0.00 N ATOM 195 CA ALA A 14 -0.521 2.329 -0.118 1.00 0.00 C ATOM 196 C ALA A 14 -1.569 1.212 -0.114 1.00 0.00 C ATOM 197 O ALA A 14 -2.444 1.170 0.729 1.00 0.00 O ATOM 198 CB ALA A 14 -0.648 3.148 -1.406 1.00 0.00 C ATOM 0 H ALA A 14 1.433 1.914 -0.861 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.680 2.978 0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.643 3.591 -1.459 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.102 3.939 -1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.494 2.498 -2.267 1.00 0.00 H new ATOM 204 N GLN A 15 -1.485 0.304 -1.049 1.00 0.00 N ATOM 205 CA GLN A 15 -2.473 -0.810 -1.099 1.00 0.00 C ATOM 206 C GLN A 15 -2.545 -1.490 0.269 1.00 0.00 C ATOM 207 O GLN A 15 -3.584 -1.962 0.686 1.00 0.00 O ATOM 208 CB GLN A 15 -2.033 -1.832 -2.151 1.00 0.00 C ATOM 209 CG GLN A 15 -2.985 -1.780 -3.347 1.00 0.00 C ATOM 210 CD GLN A 15 -2.272 -2.319 -4.590 1.00 0.00 C ATOM 211 OE1 GLN A 15 -2.263 -1.679 -5.623 1.00 0.00 O ATOM 212 NE2 GLN A 15 -1.671 -3.476 -4.534 1.00 0.00 N ATOM 0 H GLN A 15 -0.774 0.286 -1.780 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.454 -0.414 -1.361 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.014 -1.620 -2.475 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.028 -2.833 -1.720 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.877 -2.371 -3.141 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.314 -0.755 -3.519 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.679 -4.013 -3.667 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.194 -3.843 -5.357 1.00 0.00 H new ATOM 221 N ALA A 16 -1.446 -1.547 0.971 1.00 0.00 N ATOM 222 CA ALA A 16 -1.449 -2.199 2.312 1.00 0.00 C ATOM 223 C ALA A 16 -2.325 -1.393 3.273 1.00 0.00 C ATOM 224 O ALA A 16 -3.083 -1.944 4.047 1.00 0.00 O ATOM 225 CB ALA A 16 -0.020 -2.256 2.854 1.00 0.00 C ATOM 0 H ALA A 16 -0.546 -1.170 0.674 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.846 -3.210 2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.021 -2.732 3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.605 -2.832 2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.376 -1.244 2.943 1.00 0.00 H new ATOM 231 N VAL A 17 -2.226 -0.094 3.233 1.00 0.00 N ATOM 232 CA VAL A 17 -3.052 0.744 4.147 1.00 0.00 C ATOM 233 C VAL A 17 -4.535 0.464 3.896 1.00 0.00 C ATOM 234 O VAL A 17 -5.322 0.363 4.818 1.00 0.00 O ATOM 235 CB VAL A 17 -2.756 2.223 3.887 1.00 0.00 C ATOM 236 CG1 VAL A 17 -3.778 3.088 4.628 1.00 0.00 C ATOM 237 CG2 VAL A 17 -1.350 2.555 4.391 1.00 0.00 C ATOM 0 H VAL A 17 -1.609 0.424 2.607 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.810 0.503 5.182 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.819 2.423 2.817 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.566 4.141 4.442 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.781 2.851 4.273 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.716 2.889 5.698 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.137 3.608 4.207 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.290 2.354 5.461 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.620 1.940 3.865 1.00 0.00 H new ATOM 247 N PHE A 18 -4.926 0.333 2.658 1.00 0.00 N ATOM 248 CA PHE A 18 -6.358 0.055 2.355 1.00 0.00 C ATOM 249 C PHE A 18 -6.758 -1.278 2.991 1.00 0.00 C ATOM 250 O PHE A 18 -7.682 -1.350 3.780 1.00 0.00 O ATOM 251 CB PHE A 18 -6.553 -0.021 0.838 1.00 0.00 C ATOM 252 CG PHE A 18 -8.029 -0.054 0.518 1.00 0.00 C ATOM 253 CD1 PHE A 18 -8.810 1.095 0.697 1.00 0.00 C ATOM 254 CD2 PHE A 18 -8.616 -1.231 0.039 1.00 0.00 C ATOM 255 CE1 PHE A 18 -10.178 1.065 0.398 1.00 0.00 C ATOM 256 CE2 PHE A 18 -9.982 -1.261 -0.260 1.00 0.00 C ATOM 257 CZ PHE A 18 -10.765 -0.113 -0.081 1.00 0.00 C ATOM 0 H PHE A 18 -4.316 0.406 1.844 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.980 0.853 2.759 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.086 0.839 0.358 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.065 -0.912 0.443 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.357 2.004 1.065 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.014 -2.117 -0.100 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.780 1.951 0.537 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -10.434 -2.170 -0.629 1.00 0.00 H new ATOM 0 HZ PHE A 18 -11.820 -0.136 -0.312 1.00 0.00 H new ATOM 267 N LEU A 19 -6.067 -2.333 2.661 1.00 0.00 N ATOM 268 CA LEU A 19 -6.404 -3.659 3.250 1.00 0.00 C ATOM 269 C LEU A 19 -6.227 -3.598 4.769 1.00 0.00 C ATOM 270 O LEU A 19 -6.704 -4.446 5.495 1.00 0.00 O ATOM 271 CB LEU A 19 -5.475 -4.727 2.669 1.00 0.00 C ATOM 272 CG LEU A 19 -5.572 -4.713 1.143 1.00 0.00 C ATOM 273 CD1 LEU A 19 -4.187 -4.964 0.540 1.00 0.00 C ATOM 274 CD2 LEU A 19 -6.533 -5.814 0.686 1.00 0.00 C ATOM 0 H LEU A 19 -5.283 -2.334 2.009 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.438 -3.912 3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.448 -4.539 2.980 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.749 -5.710 3.052 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.942 -3.743 0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.256 -4.954 -0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.501 -4.183 0.867 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.816 -5.934 0.871 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.604 -5.806 -0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.161 -6.783 1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.519 -5.637 1.115 1.00 0.00 H new ATOM 286 N LEU A 20 -5.546 -2.596 5.255 1.00 0.00 N ATOM 287 CA LEU A 20 -5.342 -2.478 6.726 1.00 0.00 C ATOM 288 C LEU A 20 -6.672 -2.117 7.390 1.00 0.00 C ATOM 289 O LEU A 20 -7.099 -2.754 8.333 1.00 0.00 O ATOM 290 CB LEU A 20 -4.313 -1.382 7.014 1.00 0.00 C ATOM 291 CG LEU A 20 -4.045 -1.310 8.518 1.00 0.00 C ATOM 292 CD1 LEU A 20 -3.061 -2.412 8.916 1.00 0.00 C ATOM 293 CD2 LEU A 20 -3.447 0.055 8.863 1.00 0.00 C ATOM 0 H LEU A 20 -5.123 -1.855 4.697 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.979 -3.426 7.123 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.386 -1.590 6.479 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.680 -0.421 6.654 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.981 -1.446 9.060 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.871 -2.360 9.988 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.486 -3.385 8.670 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.125 -2.277 8.374 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.255 0.108 9.935 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.512 0.190 8.320 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.147 0.841 8.580 1.00 0.00 H new ATOM 305 N LEU A 21 -7.333 -1.103 6.902 1.00 0.00 N ATOM 306 CA LEU A 21 -8.637 -0.708 7.505 1.00 0.00 C ATOM 307 C LEU A 21 -9.669 -1.805 7.236 1.00 0.00 C ATOM 308 O LEU A 21 -10.604 -1.988 7.990 1.00 0.00 O ATOM 309 CB LEU A 21 -9.111 0.608 6.884 1.00 0.00 C ATOM 310 CG LEU A 21 -9.572 0.360 5.448 1.00 0.00 C ATOM 311 CD1 LEU A 21 -11.101 0.358 5.395 1.00 0.00 C ATOM 312 CD2 LEU A 21 -9.034 1.470 4.542 1.00 0.00 C ATOM 0 H LEU A 21 -7.027 -0.532 6.114 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.518 -0.575 8.580 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.928 1.026 7.472 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.303 1.339 6.896 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.195 -0.604 5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.429 0.181 4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.486 -0.431 6.041 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.478 1.322 5.735 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.362 1.294 3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.412 2.434 4.884 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.945 1.474 4.579 1.00 0.00 H new ATOM 324 N THR A 22 -9.505 -2.540 6.168 1.00 0.00 N ATOM 325 CA THR A 22 -10.477 -3.628 5.857 1.00 0.00 C ATOM 326 C THR A 22 -10.119 -4.879 6.663 1.00 0.00 C ATOM 327 O THR A 22 -10.938 -5.752 6.867 1.00 0.00 O ATOM 328 CB THR A 22 -10.417 -3.955 4.362 1.00 0.00 C ATOM 329 OG1 THR A 22 -10.667 -2.777 3.609 1.00 0.00 O ATOM 330 CG2 THR A 22 -11.471 -5.012 4.028 1.00 0.00 C ATOM 0 H THR A 22 -8.742 -2.434 5.499 1.00 0.00 H new ATOM 0 HA THR A 22 -11.483 -3.300 6.119 1.00 0.00 H new ATOM 0 HB THR A 22 -9.428 -4.340 4.113 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.848 -2.242 3.557 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.428 -5.245 2.964 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.276 -5.916 4.605 1.00 0.00 H new ATOM 0 HG23 THR A 22 -12.461 -4.630 4.276 1.00 0.00 H new ATOM 338 N SER A 23 -8.899 -4.973 7.120 1.00 0.00 N ATOM 339 CA SER A 23 -8.489 -6.170 7.909 1.00 0.00 C ATOM 340 C SER A 23 -8.929 -5.998 9.365 1.00 0.00 C ATOM 341 O SER A 23 -9.625 -6.828 9.916 1.00 0.00 O ATOM 342 CB SER A 23 -6.969 -6.322 7.848 1.00 0.00 C ATOM 343 OG SER A 23 -6.606 -6.892 6.598 1.00 0.00 O ATOM 0 H SER A 23 -8.170 -4.274 6.981 1.00 0.00 H new ATOM 0 HA SER A 23 -8.960 -7.060 7.492 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.489 -5.351 7.971 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.622 -6.955 8.664 1.00 0.00 H new ATOM 0 HG SER A 23 -6.555 -6.187 5.919 1.00 0.00 H new ATOM 349 N GLN A 24 -8.531 -4.926 9.994 1.00 0.00 N ATOM 350 CA GLN A 24 -8.928 -4.701 11.409 1.00 0.00 C ATOM 351 C GLN A 24 -10.371 -4.199 11.451 1.00 0.00 C ATOM 352 O GLN A 24 -11.081 -4.402 12.416 1.00 0.00 O ATOM 353 CB GLN A 24 -8.003 -3.654 12.032 1.00 0.00 C ATOM 354 CG GLN A 24 -8.207 -2.310 11.330 1.00 0.00 C ATOM 355 CD GLN A 24 -8.772 -1.294 12.322 1.00 0.00 C ATOM 356 OE1 GLN A 24 -9.877 -1.448 12.805 1.00 0.00 O ATOM 357 NE2 GLN A 24 -8.057 -0.254 12.650 1.00 0.00 N ATOM 0 H GLN A 24 -7.947 -4.196 9.586 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.850 -5.633 11.968 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.213 -3.556 13.097 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.964 -3.970 11.940 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.260 -1.952 10.927 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.888 -2.428 10.487 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.130 -0.124 12.245 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.425 0.430 13.311 1.00 0.00 H new ATOM 366 N ARG A 25 -10.809 -3.554 10.403 1.00 0.00 N ATOM 367 CA ARG A 25 -12.204 -3.041 10.361 1.00 0.00 C ATOM 368 C ARG A 25 -12.591 -2.468 11.727 1.00 0.00 C ATOM 369 O ARG A 25 -12.333 -1.296 11.949 1.00 0.00 O ATOM 370 CB ARG A 25 -13.140 -4.190 9.999 1.00 0.00 C ATOM 371 CG ARG A 25 -14.568 -3.663 9.848 1.00 0.00 C ATOM 372 CD ARG A 25 -15.269 -4.406 8.708 1.00 0.00 C ATOM 373 NE ARG A 25 -16.378 -5.232 9.262 1.00 0.00 N ATOM 374 CZ ARG A 25 -17.618 -4.921 8.998 1.00 0.00 C ATOM 375 NH1 ARG A 25 -18.049 -3.711 9.228 1.00 0.00 N ATOM 376 NH2 ARG A 25 -18.427 -5.820 8.506 1.00 0.00 N ATOM 377 OXT ARG A 25 -13.135 -3.210 12.526 1.00 0.00 O ATOM 0 H ARG A 25 -10.254 -3.360 9.569 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.282 -2.250 9.615 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.815 -4.658 9.070 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -13.105 -4.958 10.772 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -15.118 -3.801 10.779 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -14.552 -2.593 9.643 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -15.660 -3.694 7.981 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.557 -5.041 8.181 1.00 0.00 H new ATOM 0 HE ARG A 25 -16.168 -6.040 9.848 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -17.417 -3.009 9.614 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -19.018 -3.467 9.022 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -18.090 -6.766 8.328 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -19.396 -5.576 8.300 1.00 0.00 H new