USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0545! USER MOD Single : A 12 THR OG1 : rot -22:sc= 0.201 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc=-0.00828 X(o=-0.0083,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.0122 (180deg=-0.149) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -50:sc= 0.00273 USER MOD Single : A 35 SER OG : rot 180:sc= -0.479 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.633 3.417 -6.237 1.00 0.00 N ATOM 2 CA GLU A 1 -9.322 2.950 -6.761 1.00 0.00 C ATOM 3 C GLU A 1 -8.174 3.459 -5.898 1.00 0.00 C ATOM 4 O GLU A 1 -7.404 4.324 -6.317 1.00 0.00 O ATOM 5 CB GLU A 1 -9.164 3.453 -8.196 1.00 0.00 C ATOM 6 CG GLU A 1 -8.207 2.617 -9.031 1.00 0.00 C ATOM 7 CD GLU A 1 -8.491 2.719 -10.516 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.144 3.758 -11.118 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.060 1.760 -11.079 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.397 3.056 -6.843 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.765 3.065 -5.267 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.655 4.457 -6.234 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.294 1.861 -6.739 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.141 3.462 -8.679 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.809 4.483 -8.174 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.184 2.940 -8.837 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.276 1.574 -8.722 1.00 0.00 H new ATOM 18 N CYS A 2 -8.065 2.918 -4.689 1.00 0.00 N ATOM 19 CA CYS A 2 -7.011 3.318 -3.766 1.00 0.00 C ATOM 20 C CYS A 2 -7.222 2.677 -2.406 1.00 0.00 C ATOM 21 O CYS A 2 -7.989 3.151 -1.569 1.00 0.00 O ATOM 22 CB CYS A 2 -6.936 4.858 -3.687 1.00 0.00 C ATOM 23 SG CYS A 2 -7.153 5.619 -2.032 1.00 0.00 S ATOM 0 H CYS A 2 -8.694 2.202 -4.326 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.049 2.963 -4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.968 5.170 -4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.697 5.269 -4.351 1.00 0.00 H new ATOM 28 N ARG A 3 -6.531 1.574 -2.209 1.00 0.00 N ATOM 29 CA ARG A 3 -6.607 0.838 -0.971 1.00 0.00 C ATOM 30 C ARG A 3 -5.727 1.483 0.076 1.00 0.00 C ATOM 31 O ARG A 3 -4.518 1.257 0.137 1.00 0.00 O ATOM 32 CB ARG A 3 -6.210 -0.622 -1.197 1.00 0.00 C ATOM 33 CG ARG A 3 -7.386 -1.571 -1.432 1.00 0.00 C ATOM 34 CD ARG A 3 -8.735 -0.897 -1.208 1.00 0.00 C ATOM 35 NE ARG A 3 -9.855 -1.755 -1.588 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.420 -1.751 -2.795 1.00 0.00 C ATOM 37 NH1 ARG A 3 -9.966 -0.942 -3.745 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.439 -2.560 -3.053 1.00 0.00 N ATOM 0 H ARG A 3 -5.904 1.166 -2.902 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.635 0.858 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.540 -0.674 -2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.646 -0.970 -0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.340 -1.955 -2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.296 -2.428 -0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.831 -0.622 -0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.777 0.027 -1.784 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.227 -2.396 -0.887 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.181 -0.320 -3.553 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.402 -0.943 -4.667 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.790 -3.185 -2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.871 -2.557 -3.977 1.00 0.00 H new ATOM 52 N TYR A 4 -6.365 2.295 0.897 1.00 0.00 N ATOM 53 CA TYR A 4 -5.686 3.006 1.967 1.00 0.00 C ATOM 54 C TYR A 4 -5.070 1.999 2.949 1.00 0.00 C ATOM 55 O TYR A 4 -5.231 0.790 2.782 1.00 0.00 O ATOM 56 CB TYR A 4 -6.692 3.917 2.683 1.00 0.00 C ATOM 57 CG TYR A 4 -6.097 4.768 3.780 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.362 5.910 3.485 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.272 4.428 5.114 1.00 0.00 C ATOM 60 CE1 TYR A 4 -4.821 6.688 4.491 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.735 5.201 6.125 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.010 6.330 5.808 1.00 0.00 C ATOM 63 OH TYR A 4 -4.473 7.102 6.811 1.00 0.00 O ATOM 0 H TYR A 4 -7.366 2.481 0.843 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.884 3.619 1.556 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.159 4.571 1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -7.483 3.300 3.108 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.211 6.194 2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.838 3.543 5.366 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.252 7.573 4.246 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.882 4.923 7.158 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.699 6.712 7.681 1.00 0.00 H new ATOM 73 N LEU A 5 -4.369 2.493 3.966 1.00 0.00 N ATOM 74 CA LEU A 5 -3.739 1.627 4.963 1.00 0.00 C ATOM 75 C LEU A 5 -4.563 0.370 5.234 1.00 0.00 C ATOM 76 O LEU A 5 -5.747 0.449 5.559 1.00 0.00 O ATOM 77 CB LEU A 5 -3.533 2.400 6.268 1.00 0.00 C ATOM 78 CG LEU A 5 -2.128 2.306 6.863 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.178 2.490 8.372 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.486 0.972 6.510 1.00 0.00 C ATOM 0 H LEU A 5 -4.222 3.490 4.123 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.776 1.311 4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.766 3.450 6.091 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.248 2.035 7.005 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.519 3.103 6.437 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.170 2.420 8.781 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.597 3.469 8.606 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.803 1.713 8.813 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.487 0.924 6.942 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.093 0.159 6.908 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.418 0.877 5.426 1.00 0.00 H new ATOM 92 N PHE A 6 -3.915 -0.788 5.119 1.00 0.00 N ATOM 93 CA PHE A 6 -4.572 -2.068 5.373 1.00 0.00 C ATOM 94 C PHE A 6 -5.568 -2.423 4.273 1.00 0.00 C ATOM 95 O PHE A 6 -6.476 -3.226 4.487 1.00 0.00 O ATOM 96 CB PHE A 6 -5.288 -2.033 6.722 1.00 0.00 C ATOM 97 CG PHE A 6 -4.410 -1.590 7.859 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.336 -2.366 8.266 1.00 0.00 C ATOM 99 CD2 PHE A 6 -4.660 -0.399 8.520 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.528 -1.960 9.311 1.00 0.00 C ATOM 101 CE2 PHE A 6 -3.857 0.011 9.566 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.789 -0.770 9.962 1.00 0.00 C ATOM 0 H PHE A 6 -2.934 -0.866 4.851 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.798 -2.836 5.387 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.144 -1.362 6.652 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.679 -3.026 6.942 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.128 -3.298 7.761 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.493 0.217 8.214 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.693 -2.573 9.618 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.064 0.941 10.074 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.159 -0.451 10.779 1.00 0.00 H new ATOM 112 N GLY A 7 -5.396 -1.828 3.100 1.00 0.00 N ATOM 113 CA GLY A 7 -6.296 -2.107 1.998 1.00 0.00 C ATOM 114 C GLY A 7 -5.820 -3.265 1.142 1.00 0.00 C ATOM 115 O GLY A 7 -4.685 -3.269 0.672 1.00 0.00 O ATOM 0 H GLY A 7 -4.653 -1.160 2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.288 -2.332 2.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.394 -1.216 1.378 1.00 0.00 H new ATOM 119 N GLY A 8 -6.689 -4.248 0.936 1.00 0.00 N ATOM 120 CA GLY A 8 -6.322 -5.395 0.126 1.00 0.00 C ATOM 121 C GLY A 8 -5.888 -4.988 -1.270 1.00 0.00 C ATOM 122 O GLY A 8 -6.689 -4.469 -2.046 1.00 0.00 O ATOM 0 H GLY A 8 -7.636 -4.272 1.313 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.513 -5.939 0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.169 -6.077 0.058 1.00 0.00 H new ATOM 126 N CYS A 9 -4.616 -5.211 -1.587 1.00 0.00 N ATOM 127 CA CYS A 9 -4.087 -4.848 -2.900 1.00 0.00 C ATOM 128 C CYS A 9 -3.417 -6.036 -3.584 1.00 0.00 C ATOM 129 O CYS A 9 -2.660 -6.779 -2.961 1.00 0.00 O ATOM 130 CB CYS A 9 -3.083 -3.702 -2.768 1.00 0.00 C ATOM 131 SG CYS A 9 -1.724 -4.033 -1.598 1.00 0.00 S ATOM 0 H CYS A 9 -3.936 -5.638 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.928 -4.530 -3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.659 -3.490 -3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.613 -2.804 -2.449 1.00 0.00 H new ATOM 136 N LYS A 10 -3.688 -6.195 -4.877 1.00 0.00 N ATOM 137 CA LYS A 10 -3.097 -7.278 -5.653 1.00 0.00 C ATOM 138 C LYS A 10 -1.728 -6.859 -6.171 1.00 0.00 C ATOM 139 O LYS A 10 -0.870 -7.695 -6.458 1.00 0.00 O ATOM 140 CB LYS A 10 -4.008 -7.667 -6.819 1.00 0.00 C ATOM 141 CG LYS A 10 -3.775 -9.081 -7.326 1.00 0.00 C ATOM 142 CD LYS A 10 -5.084 -9.763 -7.694 1.00 0.00 C ATOM 143 CE LYS A 10 -5.080 -11.231 -7.299 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.612 -11.440 -5.925 1.00 0.00 N ATOM 0 H LYS A 10 -4.312 -5.588 -5.408 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.981 -8.147 -5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.047 -7.569 -6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.854 -6.966 -7.639 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.120 -9.053 -8.197 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.262 -9.664 -6.560 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.912 -9.255 -7.199 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.252 -9.675 -8.767 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.679 -11.799 -8.010 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.063 -11.619 -7.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.592 -12.454 -5.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.025 -10.919 -5.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.591 -11.093 -5.875 1.00 0.00 H new ATOM 158 N THR A 11 -1.535 -5.553 -6.261 1.00 0.00 N ATOM 159 CA THR A 11 -0.270 -4.986 -6.717 1.00 0.00 C ATOM 160 C THR A 11 -0.031 -3.642 -6.061 1.00 0.00 C ATOM 161 O THR A 11 -0.846 -3.169 -5.271 1.00 0.00 O ATOM 162 CB THR A 11 -0.245 -4.816 -8.236 1.00 0.00 C ATOM 163 OG1 THR A 11 0.113 -3.490 -8.592 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.566 -5.119 -8.900 1.00 0.00 C ATOM 0 H THR A 11 -2.243 -4.858 -6.023 1.00 0.00 H new ATOM 0 HA THR A 11 0.520 -5.682 -6.434 1.00 0.00 H new ATOM 0 HB THR A 11 0.494 -5.536 -8.586 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.124 -3.405 -9.568 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.473 -4.977 -9.977 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.849 -6.151 -8.693 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.331 -4.448 -8.510 1.00 0.00 H new ATOM 172 N THR A 12 1.084 -3.027 -6.414 1.00 0.00 N ATOM 173 CA THR A 12 1.434 -1.724 -5.876 1.00 0.00 C ATOM 174 C THR A 12 0.516 -0.649 -6.442 1.00 0.00 C ATOM 175 O THR A 12 0.258 0.369 -5.799 1.00 0.00 O ATOM 176 CB THR A 12 2.887 -1.390 -6.197 1.00 0.00 C ATOM 177 OG1 THR A 12 3.768 -2.097 -5.343 1.00 0.00 O ATOM 178 CG2 THR A 12 3.189 0.082 -6.057 1.00 0.00 C ATOM 0 H THR A 12 1.763 -3.409 -7.072 1.00 0.00 H new ATOM 0 HA THR A 12 1.310 -1.756 -4.794 1.00 0.00 H new ATOM 0 HB THR A 12 3.037 -1.685 -7.236 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.291 -2.365 -4.530 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.237 0.263 -6.297 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.557 0.650 -6.740 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.992 0.398 -5.033 1.00 0.00 H new ATOM 186 N SER A 13 0.027 -0.887 -7.651 1.00 0.00 N ATOM 187 CA SER A 13 -0.862 0.048 -8.317 1.00 0.00 C ATOM 188 C SER A 13 -2.308 -0.161 -7.877 1.00 0.00 C ATOM 189 O SER A 13 -3.239 0.324 -8.520 1.00 0.00 O ATOM 190 CB SER A 13 -0.753 -0.102 -9.836 1.00 0.00 C ATOM 191 OG SER A 13 0.602 -0.104 -10.251 1.00 0.00 O ATOM 0 H SER A 13 0.234 -1.727 -8.192 1.00 0.00 H new ATOM 0 HA SER A 13 -0.559 1.056 -8.035 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.234 -1.029 -10.149 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.285 0.714 -10.325 1.00 0.00 H new ATOM 0 HG SER A 13 0.646 -0.203 -11.225 1.00 0.00 H new ATOM 197 N ASP A 14 -2.491 -0.893 -6.781 1.00 0.00 N ATOM 198 CA ASP A 14 -3.823 -1.171 -6.262 1.00 0.00 C ATOM 199 C ASP A 14 -4.081 -0.408 -4.965 1.00 0.00 C ATOM 200 O ASP A 14 -5.123 -0.581 -4.333 1.00 0.00 O ATOM 201 CB ASP A 14 -3.991 -2.675 -6.025 1.00 0.00 C ATOM 202 CG ASP A 14 -4.478 -3.403 -7.260 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.032 -3.052 -8.372 1.00 0.00 O ATOM 204 OD2 ASP A 14 -5.307 -4.328 -7.116 1.00 0.00 O ATOM 0 H ASP A 14 -1.732 -1.303 -6.237 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.550 -0.838 -7.003 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.038 -3.099 -5.709 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.697 -2.835 -5.210 1.00 0.00 H new ATOM 209 N CYS A 15 -3.128 0.432 -4.568 1.00 0.00 N ATOM 210 CA CYS A 15 -3.271 1.209 -3.341 1.00 0.00 C ATOM 211 C CYS A 15 -3.237 2.703 -3.609 1.00 0.00 C ATOM 212 O CYS A 15 -2.865 3.155 -4.692 1.00 0.00 O ATOM 213 CB CYS A 15 -2.171 0.847 -2.341 1.00 0.00 C ATOM 214 SG CYS A 15 -1.977 -0.940 -2.070 1.00 0.00 S ATOM 0 H CYS A 15 -2.256 0.591 -5.073 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.245 0.960 -2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.224 1.255 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.389 1.327 -1.387 1.00 0.00 H new ATOM 219 N CYS A 16 -3.643 3.457 -2.600 1.00 0.00 N ATOM 220 CA CYS A 16 -3.690 4.905 -2.672 1.00 0.00 C ATOM 221 C CYS A 16 -2.356 5.513 -3.074 1.00 0.00 C ATOM 222 O CYS A 16 -1.636 4.967 -3.911 1.00 0.00 O ATOM 223 CB CYS A 16 -4.199 5.459 -1.343 1.00 0.00 C ATOM 224 SG CYS A 16 -5.781 4.722 -0.826 1.00 0.00 S ATOM 0 H CYS A 16 -3.950 3.078 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.385 5.189 -3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.451 5.280 -0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.318 6.539 -1.427 1.00 0.00 H new ATOM 229 N LYS A 17 -2.060 6.665 -2.509 1.00 0.00 N ATOM 230 CA LYS A 17 -0.839 7.391 -2.835 1.00 0.00 C ATOM 231 C LYS A 17 0.303 7.027 -1.908 1.00 0.00 C ATOM 232 O LYS A 17 1.264 6.369 -2.308 1.00 0.00 O ATOM 233 CB LYS A 17 -1.098 8.898 -2.774 1.00 0.00 C ATOM 234 CG LYS A 17 -0.617 9.654 -4.001 1.00 0.00 C ATOM 235 CD LYS A 17 -1.321 10.995 -4.139 1.00 0.00 C ATOM 236 CE LYS A 17 -0.516 11.965 -4.987 1.00 0.00 C ATOM 237 NZ LYS A 17 -1.327 12.535 -6.097 1.00 0.00 N ATOM 0 H LYS A 17 -2.650 7.126 -1.816 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.546 7.106 -3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.167 9.068 -2.650 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.606 9.306 -1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.459 9.812 -3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.796 9.054 -4.893 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.303 10.846 -4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.484 11.424 -3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.142 12.773 -4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.354 11.453 -5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.742 13.192 -6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.663 11.766 -6.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.143 13.046 -5.704 1.00 0.00 H new ATOM 251 N HIS A 18 0.200 7.484 -0.670 1.00 0.00 N ATOM 252 CA HIS A 18 1.229 7.240 0.322 1.00 0.00 C ATOM 253 C HIS A 18 1.424 5.754 0.583 1.00 0.00 C ATOM 254 O HIS A 18 2.367 5.355 1.265 1.00 0.00 O ATOM 255 CB HIS A 18 0.882 7.949 1.629 1.00 0.00 C ATOM 256 CG HIS A 18 1.030 9.438 1.566 1.00 0.00 C ATOM 257 ND1 HIS A 18 0.878 10.257 2.665 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.318 10.258 0.526 1.00 0.00 C ATOM 259 CE1 HIS A 18 1.062 11.514 2.305 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.332 11.542 1.014 1.00 0.00 N ATOM 0 H HIS A 18 -0.592 8.029 -0.329 1.00 0.00 H new ATOM 0 HA HIS A 18 2.163 7.638 -0.075 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.145 7.706 1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.522 7.563 2.422 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.502 9.958 -0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.002 12.373 2.957 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.521 12.382 0.466 1.00 0.00 H new ATOM 269 N LEU A 19 0.514 4.943 0.068 1.00 0.00 N ATOM 270 CA LEU A 19 0.579 3.505 0.280 1.00 0.00 C ATOM 271 C LEU A 19 1.150 2.749 -0.911 1.00 0.00 C ATOM 272 O LEU A 19 0.879 3.071 -2.067 1.00 0.00 O ATOM 273 CB LEU A 19 -0.812 2.976 0.601 1.00 0.00 C ATOM 274 CG LEU A 19 -1.340 3.396 1.965 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.635 4.177 1.819 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.534 2.180 2.854 1.00 0.00 C ATOM 0 H LEU A 19 -0.276 5.254 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 19 1.258 3.337 1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.505 3.320 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.795 1.887 0.550 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.606 4.049 2.437 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.997 4.469 2.805 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.456 5.070 1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.382 3.554 1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.912 2.497 3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.249 1.501 2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.580 1.669 2.985 1.00 0.00 H new ATOM 288 N GLY A 20 1.928 1.719 -0.596 1.00 0.00 N ATOM 289 CA GLY A 20 2.526 0.877 -1.609 1.00 0.00 C ATOM 290 C GLY A 20 2.314 -0.588 -1.287 1.00 0.00 C ATOM 291 O GLY A 20 2.543 -1.016 -0.154 1.00 0.00 O ATOM 0 H GLY A 20 2.156 1.451 0.361 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.091 1.106 -2.582 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.593 1.087 -1.679 1.00 0.00 H new ATOM 295 N CYS A 21 1.857 -1.360 -2.267 1.00 0.00 N ATOM 296 CA CYS A 21 1.602 -2.775 -2.053 1.00 0.00 C ATOM 297 C CYS A 21 2.908 -3.548 -1.899 1.00 0.00 C ATOM 298 O CYS A 21 3.780 -3.496 -2.766 1.00 0.00 O ATOM 299 CB CYS A 21 0.772 -3.342 -3.203 1.00 0.00 C ATOM 300 SG CYS A 21 -0.240 -4.794 -2.757 1.00 0.00 S ATOM 0 H CYS A 21 1.657 -1.030 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 21 1.037 -2.886 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.115 -2.559 -3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.442 -3.617 -4.017 1.00 0.00 H new ATOM 305 N LYS A 22 3.037 -4.257 -0.780 1.00 0.00 N ATOM 306 CA LYS A 22 4.240 -5.033 -0.500 1.00 0.00 C ATOM 307 C LYS A 22 3.964 -6.531 -0.578 1.00 0.00 C ATOM 308 O LYS A 22 2.812 -6.963 -0.607 1.00 0.00 O ATOM 309 CB LYS A 22 4.780 -4.680 0.886 1.00 0.00 C ATOM 310 CG LYS A 22 6.115 -3.957 0.853 1.00 0.00 C ATOM 311 CD LYS A 22 5.932 -2.450 0.912 1.00 0.00 C ATOM 312 CE LYS A 22 7.175 -1.759 1.447 1.00 0.00 C ATOM 313 NZ LYS A 22 7.167 -1.676 2.932 1.00 0.00 N ATOM 0 H LYS A 22 2.323 -4.309 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 22 4.984 -4.783 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.051 -4.056 1.402 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.886 -5.595 1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.728 -4.284 1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.653 -4.224 -0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.704 -2.071 -0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.079 -2.210 1.547 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.062 -2.301 1.118 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.241 -0.755 1.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.031 -1.198 3.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.335 -1.137 3.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.129 -2.635 3.333 1.00 0.00 H new ATOM 327 N PHE A 23 5.034 -7.321 -0.610 1.00 0.00 N ATOM 328 CA PHE A 23 4.918 -8.765 -0.680 1.00 0.00 C ATOM 329 C PHE A 23 4.792 -9.366 0.716 1.00 0.00 C ATOM 330 O PHE A 23 5.166 -8.740 1.708 1.00 0.00 O ATOM 331 CB PHE A 23 6.131 -9.360 -1.397 1.00 0.00 C ATOM 332 CG PHE A 23 6.033 -9.290 -2.894 1.00 0.00 C ATOM 333 CD1 PHE A 23 5.115 -10.074 -3.579 1.00 0.00 C ATOM 334 CD2 PHE A 23 6.854 -8.442 -3.617 1.00 0.00 C ATOM 335 CE1 PHE A 23 5.022 -10.011 -4.956 1.00 0.00 C ATOM 336 CE2 PHE A 23 6.765 -8.375 -4.995 1.00 0.00 C ATOM 337 CZ PHE A 23 5.847 -9.160 -5.664 1.00 0.00 C ATOM 0 H PHE A 23 5.994 -6.978 -0.588 1.00 0.00 H new ATOM 0 HA PHE A 23 4.017 -9.007 -1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.029 -8.833 -1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.247 -10.401 -1.096 1.00 0.00 H new ATOM 0 HD1 PHE A 23 4.466 -10.740 -3.030 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.573 -7.825 -3.098 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.305 -10.627 -5.478 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.412 -7.710 -5.547 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.774 -9.108 -6.740 1.00 0.00 H new ATOM 347 N ARG A 24 4.264 -10.582 0.786 1.00 0.00 N ATOM 348 CA ARG A 24 4.091 -11.268 2.062 1.00 0.00 C ATOM 349 C ARG A 24 3.144 -10.495 2.977 1.00 0.00 C ATOM 350 O ARG A 24 3.511 -10.111 4.087 1.00 0.00 O ATOM 351 CB ARG A 24 5.443 -11.457 2.751 1.00 0.00 C ATOM 352 CG ARG A 24 6.362 -12.428 2.028 1.00 0.00 C ATOM 353 CD ARG A 24 6.632 -13.667 2.865 1.00 0.00 C ATOM 354 NE ARG A 24 6.409 -14.898 2.109 1.00 0.00 N ATOM 355 CZ ARG A 24 6.257 -16.090 2.673 1.00 0.00 C ATOM 356 NH1 ARG A 24 6.299 -16.212 3.994 1.00 0.00 N ATOM 357 NH2 ARG A 24 6.061 -17.162 1.918 1.00 0.00 N ATOM 0 H ARG A 24 3.948 -11.114 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 24 3.653 -12.246 1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.940 -10.490 2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.277 -11.815 3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.911 -12.720 1.079 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.305 -11.933 1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.661 -13.644 3.225 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.986 -13.659 3.743 1.00 0.00 H new ATOM 0 HE ARG A 24 6.368 -14.838 1.092 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.448 -15.389 4.578 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.182 -17.129 4.425 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.027 -17.071 0.903 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.944 -18.077 2.353 1.00 0.00 H new ATOM 371 N ASP A 25 1.922 -10.275 2.500 1.00 0.00 N ATOM 372 CA ASP A 25 0.913 -9.552 3.268 1.00 0.00 C ATOM 373 C ASP A 25 -0.358 -9.375 2.446 1.00 0.00 C ATOM 374 O ASP A 25 -1.430 -9.842 2.833 1.00 0.00 O ATOM 375 CB ASP A 25 1.449 -8.188 3.705 1.00 0.00 C ATOM 376 CG ASP A 25 2.528 -7.666 2.778 1.00 0.00 C ATOM 377 OD1 ASP A 25 2.212 -7.373 1.606 1.00 0.00 O ATOM 378 OD2 ASP A 25 3.690 -7.551 3.224 1.00 0.00 O ATOM 0 H ASP A 25 1.606 -10.588 1.582 1.00 0.00 H new ATOM 0 HA ASP A 25 0.676 -10.137 4.157 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.627 -7.473 3.741 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.849 -8.265 4.716 1.00 0.00 H new ATOM 383 N LYS A 26 -0.224 -8.705 1.304 1.00 0.00 N ATOM 384 CA LYS A 26 -1.352 -8.469 0.406 1.00 0.00 C ATOM 385 C LYS A 26 -2.091 -7.181 0.756 1.00 0.00 C ATOM 386 O LYS A 26 -3.100 -6.848 0.134 1.00 0.00 O ATOM 387 CB LYS A 26 -2.319 -9.654 0.439 1.00 0.00 C ATOM 388 CG LYS A 26 -1.628 -11.005 0.368 1.00 0.00 C ATOM 389 CD LYS A 26 -2.163 -11.849 -0.779 1.00 0.00 C ATOM 390 CE LYS A 26 -1.042 -12.356 -1.672 1.00 0.00 C ATOM 391 NZ LYS A 26 -0.078 -13.207 -0.922 1.00 0.00 N ATOM 0 H LYS A 26 0.660 -8.314 0.977 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.951 -8.362 -0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.910 -9.605 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.015 -9.567 -0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.555 -10.859 0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.770 -11.537 1.309 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.721 -12.695 -0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.862 -11.258 -1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.466 -12.928 -2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.514 -11.508 -2.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.457 -13.797 -1.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.580 -12.601 -0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.597 -13.818 -0.260 1.00 0.00 H new ATOM 405 N TYR A 27 -1.587 -6.450 1.746 1.00 0.00 N ATOM 406 CA TYR A 27 -2.214 -5.196 2.150 1.00 0.00 C ATOM 407 C TYR A 27 -1.446 -4.005 1.599 1.00 0.00 C ATOM 408 O TYR A 27 -0.481 -4.165 0.850 1.00 0.00 O ATOM 409 CB TYR A 27 -2.304 -5.089 3.673 1.00 0.00 C ATOM 410 CG TYR A 27 -1.023 -5.455 4.394 1.00 0.00 C ATOM 411 CD1 TYR A 27 0.179 -4.837 4.070 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.017 -6.413 5.400 1.00 0.00 C ATOM 413 CE1 TYR A 27 1.350 -5.163 4.728 1.00 0.00 C ATOM 414 CE2 TYR A 27 0.150 -6.744 6.063 1.00 0.00 C ATOM 415 CZ TYR A 27 1.330 -6.118 5.723 1.00 0.00 C ATOM 416 OH TYR A 27 2.493 -6.444 6.383 1.00 0.00 O ATOM 0 H TYR A 27 -0.754 -6.701 2.279 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.224 -5.189 1.739 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.580 -4.069 3.939 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.105 -5.738 4.026 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.198 -4.089 3.291 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.939 -6.907 5.668 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.275 -4.673 4.465 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.137 -7.490 6.844 1.00 0.00 H new ATOM 0 HH TYR A 27 2.306 -7.133 7.055 1.00 0.00 H new ATOM 426 N CYS A 28 -1.877 -2.809 1.978 1.00 0.00 N ATOM 427 CA CYS A 28 -1.229 -1.588 1.526 1.00 0.00 C ATOM 428 C CYS A 28 -0.487 -0.915 2.672 1.00 0.00 C ATOM 429 O CYS A 28 -1.088 -0.543 3.682 1.00 0.00 O ATOM 430 CB CYS A 28 -2.254 -0.623 0.929 1.00 0.00 C ATOM 431 SG CYS A 28 -3.181 -1.307 -0.479 1.00 0.00 S ATOM 0 H CYS A 28 -2.673 -2.660 2.598 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.508 -1.856 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.959 -0.331 1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.740 0.283 0.607 1.00 0.00 H new ATOM 436 N ALA A 29 0.822 -0.762 2.507 1.00 0.00 N ATOM 437 CA ALA A 29 1.649 -0.132 3.526 1.00 0.00 C ATOM 438 C ALA A 29 2.342 1.099 2.971 1.00 0.00 C ATOM 439 O ALA A 29 2.795 1.103 1.829 1.00 0.00 O ATOM 440 CB ALA A 29 2.677 -1.113 4.059 1.00 0.00 C ATOM 0 H ALA A 29 1.332 -1.066 1.677 1.00 0.00 H new ATOM 0 HA ALA A 29 1.000 0.176 4.346 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.286 -0.624 4.820 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.168 -1.971 4.498 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.317 -1.449 3.243 1.00 0.00 H new ATOM 446 N TRP A 30 2.423 2.140 3.787 1.00 0.00 N ATOM 447 CA TRP A 30 3.065 3.381 3.374 1.00 0.00 C ATOM 448 C TRP A 30 4.253 3.095 2.465 1.00 0.00 C ATOM 449 O TRP A 30 4.838 2.014 2.515 1.00 0.00 O ATOM 450 CB TRP A 30 3.519 4.177 4.600 1.00 0.00 C ATOM 451 CG TRP A 30 2.390 4.539 5.515 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.338 4.355 6.866 1.00 0.00 C ATOM 453 CD2 TRP A 30 1.147 5.144 5.143 1.00 0.00 C ATOM 454 NE1 TRP A 30 1.137 4.806 7.357 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.390 5.295 6.319 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.603 5.572 3.930 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -0.884 5.857 6.317 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.663 6.128 3.929 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.394 6.267 5.115 1.00 0.00 C ATOM 0 H TRP A 30 2.053 2.151 4.737 1.00 0.00 H new ATOM 0 HA TRP A 30 2.339 3.974 2.818 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.255 3.593 5.153 1.00 0.00 H new ATOM 0 HB3 TRP A 30 4.018 5.088 4.270 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.126 3.919 7.462 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.849 4.781 8.335 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.160 5.471 3.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.449 5.965 7.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.096 6.461 2.997 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.380 6.707 5.081 1.00 0.00 H new ATOM 470 N ASP A 31 4.607 4.068 1.636 1.00 0.00 N ATOM 471 CA ASP A 31 5.722 3.927 0.712 1.00 0.00 C ATOM 472 C ASP A 31 7.055 4.033 1.447 1.00 0.00 C ATOM 473 O ASP A 31 7.940 4.789 1.046 1.00 0.00 O ATOM 474 CB ASP A 31 5.643 4.987 -0.386 1.00 0.00 C ATOM 475 CG ASP A 31 4.343 4.920 -1.165 1.00 0.00 C ATOM 476 OD1 ASP A 31 3.646 3.889 -1.065 1.00 0.00 O ATOM 477 OD2 ASP A 31 4.023 5.900 -1.869 1.00 0.00 O ATOM 0 H ASP A 31 4.133 4.970 1.586 1.00 0.00 H new ATOM 0 HA ASP A 31 5.658 2.940 0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.745 5.976 0.060 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.481 4.859 -1.071 1.00 0.00 H new ATOM 482 N PHE A 32 7.185 3.268 2.522 1.00 0.00 N ATOM 483 CA PHE A 32 8.399 3.261 3.324 1.00 0.00 C ATOM 484 C PHE A 32 9.639 3.416 2.451 1.00 0.00 C ATOM 485 O PHE A 32 9.837 2.665 1.496 1.00 0.00 O ATOM 486 CB PHE A 32 8.482 1.962 4.125 1.00 0.00 C ATOM 487 CG PHE A 32 9.746 1.824 4.926 1.00 0.00 C ATOM 488 CD1 PHE A 32 10.382 2.940 5.444 1.00 0.00 C ATOM 489 CD2 PHE A 32 10.298 0.575 5.161 1.00 0.00 C ATOM 490 CE1 PHE A 32 11.544 2.815 6.181 1.00 0.00 C ATOM 491 CE2 PHE A 32 11.459 0.442 5.898 1.00 0.00 C ATOM 492 CZ PHE A 32 12.083 1.564 6.409 1.00 0.00 C ATOM 0 H PHE A 32 6.457 2.639 2.861 1.00 0.00 H new ATOM 0 HA PHE A 32 8.361 4.109 4.008 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.627 1.907 4.799 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.403 1.118 3.440 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.964 3.921 5.270 1.00 0.00 H new ATOM 0 HD2 PHE A 32 9.815 -0.305 4.763 1.00 0.00 H new ATOM 0 HE1 PHE A 32 12.030 3.694 6.578 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.878 -0.538 6.074 1.00 0.00 H new ATOM 0 HZ PHE A 32 12.991 1.463 6.986 1.00 0.00 H new ATOM 502 N THR A 33 10.471 4.397 2.785 1.00 0.00 N ATOM 503 CA THR A 33 11.693 4.651 2.033 1.00 0.00 C ATOM 504 C THR A 33 12.460 3.355 1.790 1.00 0.00 C ATOM 505 O THR A 33 12.405 2.429 2.601 1.00 0.00 O ATOM 506 CB THR A 33 12.577 5.654 2.780 1.00 0.00 C ATOM 507 OG1 THR A 33 13.316 5.009 3.802 1.00 0.00 O ATOM 508 CG2 THR A 33 11.793 6.779 3.420 1.00 0.00 C ATOM 0 H THR A 33 10.321 5.029 3.572 1.00 0.00 H new ATOM 0 HA THR A 33 11.417 5.073 1.067 1.00 0.00 H new ATOM 0 HB THR A 33 13.238 6.077 2.023 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.711 4.466 4.350 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.478 7.454 3.933 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.251 7.328 2.650 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.085 6.366 4.138 1.00 0.00 H new ATOM 516 N PHE A 34 13.168 3.292 0.669 1.00 0.00 N ATOM 517 CA PHE A 34 13.941 2.105 0.318 1.00 0.00 C ATOM 518 C PHE A 34 15.354 2.482 -0.121 1.00 0.00 C ATOM 519 O PHE A 34 15.995 1.750 -0.874 1.00 0.00 O ATOM 520 CB PHE A 34 13.238 1.329 -0.797 1.00 0.00 C ATOM 521 CG PHE A 34 13.466 -0.155 -0.736 1.00 0.00 C ATOM 522 CD1 PHE A 34 12.787 -0.937 0.185 1.00 0.00 C ATOM 523 CD2 PHE A 34 14.357 -0.770 -1.602 1.00 0.00 C ATOM 524 CE1 PHE A 34 12.992 -2.302 0.241 1.00 0.00 C ATOM 525 CE2 PHE A 34 14.567 -2.133 -1.548 1.00 0.00 C ATOM 526 CZ PHE A 34 13.883 -2.902 -0.627 1.00 0.00 C ATOM 0 H PHE A 34 13.223 4.048 -0.013 1.00 0.00 H new ATOM 0 HA PHE A 34 14.014 1.474 1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 34 12.167 1.526 -0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 34 13.584 1.702 -1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 34 12.089 -0.474 0.867 1.00 0.00 H new ATOM 0 HD2 PHE A 34 14.893 -0.176 -2.327 1.00 0.00 H new ATOM 0 HE1 PHE A 34 12.456 -2.900 0.963 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.267 -2.599 -2.226 1.00 0.00 H new ATOM 0 HZ PHE A 34 14.044 -3.969 -0.586 1.00 0.00 H new ATOM 536 N SER A 35 15.834 3.625 0.358 1.00 0.00 N ATOM 537 CA SER A 35 17.170 4.096 0.015 1.00 0.00 C ATOM 538 C SER A 35 17.231 4.558 -1.436 1.00 0.00 C ATOM 539 O SER A 35 17.995 3.953 -2.217 1.00 0.00 O ATOM 540 CB SER A 35 18.201 2.990 0.252 1.00 0.00 C ATOM 541 OG SER A 35 17.775 2.104 1.272 1.00 0.00 O ATOM 542 OXT SER A 35 16.512 5.520 -1.782 1.00 0.00 O ATOM 0 H SER A 35 15.317 4.242 0.985 1.00 0.00 H new ATOM 0 HA SER A 35 17.402 4.945 0.658 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.362 2.435 -0.672 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.158 3.434 0.528 1.00 0.00 H new ATOM 0 HG SER A 35 18.451 1.406 1.402 1.00 0.00 H new TER 548 SER A 35