USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 273 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 SER OG : rot -18:sc= 0.421 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.44) USER MOD Single : A 14 SER OG : rot 87:sc= 0.991 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -35:sc= 0.407 USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0086) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0173 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.21 X(o=-0.21,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -171:sc= -0.527 (180deg=-0.693) USER MOD Single : A 36 THR OG1 : rot 31:sc= 0.309 USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0132 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.663 -1.685 0.579 1.00 0.00 N ATOM 32 CA SER A 4 -4.739 -3.055 0.087 1.00 0.00 C ATOM 33 C SER A 4 -4.877 -4.041 1.243 1.00 0.00 C ATOM 34 O SER A 4 -4.999 -3.643 2.402 1.00 0.00 O ATOM 35 CB SER A 4 -3.496 -3.392 -0.739 1.00 0.00 C ATOM 36 OG SER A 4 -2.342 -2.771 -0.201 1.00 0.00 O ATOM 0 HA SER A 4 -5.622 -3.139 -0.547 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.354 -4.472 -0.763 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.641 -3.067 -1.769 1.00 0.00 H new ATOM 0 HG SER A 4 -2.611 -2.039 0.392 1.00 0.00 H new ATOM 42 N ASP A 5 -4.858 -5.329 0.919 1.00 0.00 N ATOM 43 CA ASP A 5 -4.980 -6.374 1.930 1.00 0.00 C ATOM 44 C ASP A 5 -3.615 -6.733 2.508 1.00 0.00 C ATOM 45 O ASP A 5 -2.638 -6.882 1.773 1.00 0.00 O ATOM 46 CB ASP A 5 -5.638 -7.618 1.330 1.00 0.00 C ATOM 47 CG ASP A 5 -7.069 -7.366 0.899 1.00 0.00 C ATOM 48 OD1 ASP A 5 -7.717 -6.475 1.487 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.542 -8.061 -0.025 1.00 0.00 O ATOM 0 H ASP A 5 -4.759 -5.675 -0.035 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.607 -5.994 2.737 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.057 -7.954 0.471 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.619 -8.425 2.063 1.00 0.00 H new ATOM 54 N ARG A 6 -3.555 -6.869 3.828 1.00 0.00 N ATOM 55 CA ARG A 6 -2.309 -7.208 4.505 1.00 0.00 C ATOM 56 C ARG A 6 -2.443 -8.527 5.262 1.00 0.00 C ATOM 57 O ARG A 6 -1.446 -9.174 5.582 1.00 0.00 O ATOM 58 CB ARG A 6 -1.908 -6.092 5.472 1.00 0.00 C ATOM 59 CG ARG A 6 -3.091 -5.324 6.038 1.00 0.00 C ATOM 60 CD ARG A 6 -3.546 -4.223 5.093 1.00 0.00 C ATOM 61 NE ARG A 6 -2.922 -2.940 5.406 1.00 0.00 N ATOM 62 CZ ARG A 6 -1.833 -2.484 4.797 1.00 0.00 C ATOM 63 NH1 ARG A 6 -1.251 -3.202 3.847 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.325 -1.306 5.138 1.00 0.00 N ATOM 0 H ARG A 6 -4.354 -6.750 4.450 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.533 -7.320 3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.338 -6.523 6.295 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.247 -5.396 4.956 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.917 -6.011 6.222 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.817 -4.889 6.999 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.305 -4.503 4.068 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.630 -4.122 5.149 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.346 -2.362 6.132 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.639 -4.107 3.582 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.415 -2.849 3.381 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.771 -0.750 5.868 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.489 -0.956 4.670 1.00 0.00 H new ATOM 78 N ALA A 7 -3.681 -8.918 5.545 1.00 0.00 N ATOM 79 CA ALA A 7 -3.945 -10.159 6.262 1.00 0.00 C ATOM 80 C ALA A 7 -3.234 -11.336 5.603 1.00 0.00 C ATOM 81 O ALA A 7 -2.664 -11.202 4.519 1.00 0.00 O ATOM 82 CB ALA A 7 -5.442 -10.418 6.335 1.00 0.00 C ATOM 0 H ALA A 7 -4.517 -8.393 5.289 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.556 -10.054 7.275 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.625 -11.348 6.873 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.929 -9.595 6.858 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.847 -10.497 5.326 1.00 0.00 H new ATOM 88 N HIS A 8 -3.270 -12.489 6.264 1.00 0.00 N ATOM 89 CA HIS A 8 -2.628 -13.690 5.741 1.00 0.00 C ATOM 90 C HIS A 8 -3.110 -13.991 4.325 1.00 0.00 C ATOM 91 O HIS A 8 -2.405 -14.625 3.541 1.00 0.00 O ATOM 92 CB HIS A 8 -2.912 -14.883 6.654 1.00 0.00 C ATOM 93 CG HIS A 8 -1.883 -15.077 7.724 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.796 -14.271 8.840 1.00 0.00 N ATOM 95 CD2 HIS A 8 -0.893 -15.993 7.847 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.798 -14.681 9.601 1.00 0.00 C ATOM 97 NE2 HIS A 8 -0.234 -15.725 9.021 1.00 0.00 N ATOM 0 H HIS A 8 -3.737 -12.617 7.162 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.553 -13.514 5.709 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.888 -14.749 7.120 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.970 -15.788 6.049 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.665 -16.787 7.151 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.495 -14.238 10.538 1.00 0.00 H new ATOM 0 HE2 HIS A 8 0.562 -16.247 9.386 1.00 0.00 H new ATOM 105 N GLY A 9 -4.316 -13.532 4.005 1.00 0.00 N ATOM 106 CA GLY A 9 -4.871 -13.763 2.685 1.00 0.00 C ATOM 107 C GLY A 9 -6.232 -14.430 2.736 1.00 0.00 C ATOM 108 O GLY A 9 -7.237 -13.837 2.343 1.00 0.00 O ATOM 0 H GLY A 9 -4.918 -13.004 4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.955 -12.812 2.158 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.186 -14.386 2.110 1.00 0.00 H new ATOM 112 N HIS A 10 -6.265 -15.667 3.221 1.00 0.00 N ATOM 113 CA HIS A 10 -7.513 -16.415 3.322 1.00 0.00 C ATOM 114 C HIS A 10 -8.418 -15.820 4.396 1.00 0.00 C ATOM 115 O HIS A 10 -9.613 -16.114 4.446 1.00 0.00 O ATOM 116 CB HIS A 10 -7.227 -17.884 3.636 1.00 0.00 C ATOM 117 CG HIS A 10 -8.329 -18.810 3.223 1.00 0.00 C ATOM 118 ND1 HIS A 10 -9.157 -18.563 2.148 1.00 0.00 N ATOM 119 CD2 HIS A 10 -8.736 -19.991 3.745 1.00 0.00 C ATOM 120 CE1 HIS A 10 -10.027 -19.550 2.029 1.00 0.00 C ATOM 121 NE2 HIS A 10 -9.792 -20.430 2.986 1.00 0.00 N ATOM 0 H HIS A 10 -5.442 -16.172 3.550 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.026 -16.349 2.363 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.306 -18.182 3.134 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.056 -17.991 4.707 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.309 -20.494 4.600 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.799 -19.625 1.277 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.311 -21.295 3.136 1.00 0.00 H new ATOM 129 N ILE A 11 -7.842 -14.983 5.252 1.00 0.00 N ATOM 130 CA ILE A 11 -8.598 -14.347 6.323 1.00 0.00 C ATOM 131 C ILE A 11 -9.625 -13.368 5.766 1.00 0.00 C ATOM 132 O ILE A 11 -10.753 -13.290 6.254 1.00 0.00 O ATOM 133 CB ILE A 11 -7.670 -13.599 7.299 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.674 -14.570 7.936 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.487 -12.891 8.370 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.114 -15.087 9.287 1.00 0.00 C ATOM 0 H ILE A 11 -6.854 -14.730 5.225 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.113 -15.143 6.861 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.110 -12.848 6.741 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.523 -15.415 7.264 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.711 -14.071 8.043 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.817 -12.367 9.052 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.160 -12.174 7.900 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.070 -13.624 8.927 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.360 -15.770 9.679 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.238 -14.250 9.974 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.062 -15.615 9.183 1.00 0.00 H new ATOM 148 N CYS A 12 -9.229 -12.624 4.738 1.00 0.00 N ATOM 149 CA CYS A 12 -10.116 -11.651 4.111 1.00 0.00 C ATOM 150 C CYS A 12 -11.269 -12.348 3.396 1.00 0.00 C ATOM 151 O CYS A 12 -12.430 -11.972 3.558 1.00 0.00 O ATOM 152 CB CYS A 12 -9.336 -10.784 3.121 1.00 0.00 C ATOM 153 SG CYS A 12 -7.744 -10.171 3.761 1.00 0.00 S ATOM 0 H CYS A 12 -8.299 -12.677 4.322 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.529 -11.015 4.894 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.153 -11.362 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.953 -9.932 2.836 1.00 0.00 H new ATOM 158 N GLU A 13 -10.940 -13.364 2.605 1.00 0.00 N ATOM 159 CA GLU A 13 -11.949 -14.113 1.865 1.00 0.00 C ATOM 160 C GLU A 13 -12.831 -14.922 2.812 1.00 0.00 C ATOM 161 O GLU A 13 -14.050 -14.968 2.655 1.00 0.00 O ATOM 162 CB GLU A 13 -11.283 -15.044 0.850 1.00 0.00 C ATOM 163 CG GLU A 13 -12.110 -15.269 -0.405 1.00 0.00 C ATOM 164 CD GLU A 13 -12.479 -16.726 -0.606 1.00 0.00 C ATOM 165 OE1 GLU A 13 -11.588 -17.589 -0.467 1.00 0.00 O ATOM 166 OE2 GLU A 13 -13.660 -17.002 -0.904 1.00 0.00 O ATOM 0 H GLU A 13 -9.984 -13.687 2.460 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.577 -13.398 1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.316 -14.628 0.568 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.089 -16.006 1.325 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.020 -14.672 -0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.551 -14.916 -1.272 1.00 0.00 H new ATOM 173 N SER A 14 -12.203 -15.559 3.796 1.00 0.00 N ATOM 174 CA SER A 14 -12.928 -16.371 4.766 1.00 0.00 C ATOM 175 C SER A 14 -14.012 -15.550 5.458 1.00 0.00 C ATOM 176 O SER A 14 -15.093 -16.056 5.761 1.00 0.00 O ATOM 177 CB SER A 14 -11.963 -16.943 5.806 1.00 0.00 C ATOM 178 OG SER A 14 -11.240 -18.042 5.280 1.00 0.00 O ATOM 0 H SER A 14 -11.194 -15.528 3.942 1.00 0.00 H new ATOM 0 HA SER A 14 -13.404 -17.193 4.232 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.268 -16.167 6.128 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.520 -17.259 6.688 1.00 0.00 H new ATOM 0 HG SER A 14 -10.439 -17.716 4.818 1.00 0.00 H new ATOM 184 N PHE A 15 -13.715 -14.279 5.707 1.00 0.00 N ATOM 185 CA PHE A 15 -14.662 -13.386 6.365 1.00 0.00 C ATOM 186 C PHE A 15 -14.847 -12.102 5.561 1.00 0.00 C ATOM 187 O PHE A 15 -14.874 -11.005 6.120 1.00 0.00 O ATOM 188 CB PHE A 15 -14.183 -13.052 7.779 1.00 0.00 C ATOM 189 CG PHE A 15 -13.906 -14.265 8.620 1.00 0.00 C ATOM 190 CD1 PHE A 15 -14.946 -14.990 9.178 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.604 -14.680 8.854 1.00 0.00 C ATOM 192 CE1 PHE A 15 -14.695 -16.107 9.952 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.347 -15.796 9.627 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.393 -16.510 10.178 1.00 0.00 C ATOM 0 H PHE A 15 -12.825 -13.844 5.463 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.623 -13.897 6.426 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.277 -12.450 7.714 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -14.937 -12.441 8.275 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -15.966 -14.678 9.006 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.782 -14.125 8.427 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -15.515 -16.664 10.380 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.328 -16.110 9.800 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.194 -17.381 10.784 1.00 0.00 H new ATOM 204 N LYS A 16 -14.974 -12.247 4.247 1.00 0.00 N ATOM 205 CA LYS A 16 -15.157 -11.101 3.364 1.00 0.00 C ATOM 206 C LYS A 16 -16.558 -10.516 3.516 1.00 0.00 C ATOM 207 O LYS A 16 -16.753 -9.307 3.392 1.00 0.00 O ATOM 208 CB LYS A 16 -14.918 -11.508 1.909 1.00 0.00 C ATOM 209 CG LYS A 16 -15.754 -12.696 1.464 1.00 0.00 C ATOM 210 CD LYS A 16 -16.582 -12.366 0.234 1.00 0.00 C ATOM 211 CE LYS A 16 -17.950 -11.821 0.613 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.997 -12.215 -0.370 1.00 0.00 N ATOM 0 H LYS A 16 -14.954 -13.148 3.769 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.431 -10.338 3.645 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.136 -10.658 1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.863 -11.747 1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.101 -13.541 1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.413 -13.003 2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.053 -11.633 -0.376 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.702 -13.261 -0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.225 -12.187 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.903 -10.734 0.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.915 -11.824 -0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.748 -11.845 -1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.061 -13.252 -0.413 1.00 0.00 H new ATOM 226 N SER A 17 -17.530 -11.382 3.786 1.00 0.00 N ATOM 227 CA SER A 17 -18.913 -10.951 3.952 1.00 0.00 C ATOM 228 C SER A 17 -19.114 -10.283 5.309 1.00 0.00 C ATOM 229 O SER A 17 -20.185 -9.747 5.598 1.00 0.00 O ATOM 230 CB SER A 17 -19.861 -12.143 3.813 1.00 0.00 C ATOM 231 OG SER A 17 -21.214 -11.734 3.912 1.00 0.00 O ATOM 0 H SER A 17 -17.385 -12.386 3.894 1.00 0.00 H new ATOM 0 HA SER A 17 -19.138 -10.224 3.171 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.695 -12.633 2.854 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.642 -12.878 4.588 1.00 0.00 H new ATOM 0 HG SER A 17 -21.286 -10.995 4.551 1.00 0.00 H new ATOM 237 N PHE A 18 -18.077 -10.318 6.139 1.00 0.00 N ATOM 238 CA PHE A 18 -18.139 -9.717 7.466 1.00 0.00 C ATOM 239 C PHE A 18 -17.394 -8.386 7.496 1.00 0.00 C ATOM 240 O PHE A 18 -17.147 -7.823 8.563 1.00 0.00 O ATOM 241 CB PHE A 18 -17.546 -10.669 8.508 1.00 0.00 C ATOM 242 CG PHE A 18 -18.214 -12.014 8.539 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.911 -12.974 7.587 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.144 -12.318 9.520 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.523 -14.213 7.613 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.759 -13.556 9.551 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.449 -14.504 8.596 1.00 0.00 C ATOM 0 H PHE A 18 -17.183 -10.756 5.916 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.186 -9.533 7.705 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.484 -10.804 8.303 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.624 -10.210 9.494 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.188 -12.752 6.816 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.391 -11.580 10.269 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.278 -14.953 6.866 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.481 -13.781 10.322 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.930 -15.471 8.618 1.00 0.00 H new ATOM 257 N CYS A 19 -17.039 -7.887 6.316 1.00 0.00 N ATOM 258 CA CYS A 19 -16.321 -6.623 6.205 1.00 0.00 C ATOM 259 C CYS A 19 -17.174 -5.467 6.719 1.00 0.00 C ATOM 260 O CYS A 19 -16.655 -4.408 7.076 1.00 0.00 O ATOM 261 CB CYS A 19 -15.920 -6.367 4.751 1.00 0.00 C ATOM 262 SG CYS A 19 -14.280 -7.024 4.306 1.00 0.00 S ATOM 0 H CYS A 19 -17.237 -8.339 5.423 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.422 -6.689 6.817 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.668 -6.812 4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.932 -5.293 4.566 1.00 0.00 H new ATOM 267 N LYS A 20 -18.486 -5.676 6.755 1.00 0.00 N ATOM 268 CA LYS A 20 -19.412 -4.654 7.227 1.00 0.00 C ATOM 269 C LYS A 20 -19.972 -5.018 8.598 1.00 0.00 C ATOM 270 O LYS A 20 -21.088 -4.631 8.947 1.00 0.00 O ATOM 271 CB LYS A 20 -20.557 -4.473 6.228 1.00 0.00 C ATOM 272 CG LYS A 20 -21.365 -5.738 5.994 1.00 0.00 C ATOM 273 CD LYS A 20 -21.853 -5.830 4.558 1.00 0.00 C ATOM 274 CE LYS A 20 -22.932 -4.798 4.269 1.00 0.00 C ATOM 275 NZ LYS A 20 -24.244 -5.190 4.854 1.00 0.00 N ATOM 0 H LYS A 20 -18.932 -6.545 6.462 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.864 -3.716 7.316 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.222 -3.688 6.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.148 -4.132 5.277 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.754 -6.610 6.228 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -22.219 -5.756 6.671 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -21.015 -5.682 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.244 -6.830 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -22.628 -3.832 4.673 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.037 -4.674 3.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.965 -4.487 4.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -24.522 -6.123 4.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -24.163 -5.234 5.890 1.00 0.00 H new ATOM 289 N ASP A 21 -19.191 -5.764 9.372 1.00 0.00 N ATOM 290 CA ASP A 21 -19.608 -6.178 10.707 1.00 0.00 C ATOM 291 C ASP A 21 -19.402 -5.052 11.715 1.00 0.00 C ATOM 292 O ASP A 21 -18.327 -4.457 11.785 1.00 0.00 O ATOM 293 CB ASP A 21 -18.830 -7.420 11.145 1.00 0.00 C ATOM 294 CG ASP A 21 -19.525 -8.708 10.749 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.111 -8.752 9.646 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.483 -9.672 11.541 1.00 0.00 O ATOM 0 H ASP A 21 -18.266 -6.094 9.098 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.671 -6.418 10.670 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -17.834 -7.397 10.702 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.698 -7.400 12.227 1.00 0.00 H new ATOM 301 N SER A 22 -20.441 -4.764 12.493 1.00 0.00 N ATOM 302 CA SER A 22 -20.376 -3.705 13.494 1.00 0.00 C ATOM 303 C SER A 22 -19.684 -4.198 14.761 1.00 0.00 C ATOM 304 O SER A 22 -20.240 -4.121 15.856 1.00 0.00 O ATOM 305 CB SER A 22 -21.782 -3.204 13.829 1.00 0.00 C ATOM 306 OG SER A 22 -22.682 -4.285 13.997 1.00 0.00 O ATOM 0 H SER A 22 -21.337 -5.249 12.449 1.00 0.00 H new ATOM 0 HA SER A 22 -19.794 -2.882 13.080 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.751 -2.607 14.741 1.00 0.00 H new ATOM 0 HB3 SER A 22 -22.138 -2.551 13.032 1.00 0.00 H new ATOM 0 HG SER A 22 -23.573 -3.938 14.212 1.00 0.00 H new ATOM 312 N GLY A 23 -18.465 -4.705 14.603 1.00 0.00 N ATOM 313 CA GLY A 23 -17.716 -5.204 15.742 1.00 0.00 C ATOM 314 C GLY A 23 -16.227 -5.284 15.466 1.00 0.00 C ATOM 315 O GLY A 23 -15.721 -4.626 14.557 1.00 0.00 O ATOM 0 H GLY A 23 -17.983 -4.779 13.707 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -17.889 -4.554 16.600 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.086 -6.193 16.011 1.00 0.00 H new ATOM 319 N ARG A 24 -15.524 -6.091 16.254 1.00 0.00 N ATOM 320 CA ARG A 24 -14.084 -6.252 16.092 1.00 0.00 C ATOM 321 C ARG A 24 -13.761 -6.974 14.788 1.00 0.00 C ATOM 322 O ARG A 24 -12.851 -6.581 14.058 1.00 0.00 O ATOM 323 CB ARG A 24 -13.500 -7.027 17.275 1.00 0.00 C ATOM 324 CG ARG A 24 -14.155 -8.380 17.499 1.00 0.00 C ATOM 325 CD ARG A 24 -14.261 -8.710 18.980 1.00 0.00 C ATOM 326 NE ARG A 24 -14.028 -10.127 19.243 1.00 0.00 N ATOM 327 CZ ARG A 24 -14.231 -10.698 20.426 1.00 0.00 C ATOM 328 NH1 ARG A 24 -14.668 -9.976 21.448 1.00 0.00 N ATOM 329 NH2 ARG A 24 -13.996 -11.994 20.587 1.00 0.00 N ATOM 0 H ARG A 24 -15.928 -6.643 17.011 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.634 -5.260 16.059 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.432 -7.172 17.112 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.606 -6.427 18.179 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.149 -8.382 17.053 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.577 -9.153 16.993 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.538 -8.114 19.537 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.250 -8.432 19.343 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.691 -10.711 18.477 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.849 -8.979 21.328 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.823 -10.417 22.355 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.659 -12.553 19.803 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.152 -12.432 21.495 1.00 0.00 H new ATOM 343 N ASN A 25 -14.513 -8.032 14.501 1.00 0.00 N ATOM 344 CA ASN A 25 -14.306 -8.810 13.285 1.00 0.00 C ATOM 345 C ASN A 25 -14.365 -7.915 12.050 1.00 0.00 C ATOM 346 O ASN A 25 -13.535 -8.027 11.150 1.00 0.00 O ATOM 347 CB ASN A 25 -15.357 -9.916 13.177 1.00 0.00 C ATOM 348 CG ASN A 25 -14.906 -11.207 13.832 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.715 -12.222 13.162 1.00 0.00 O ATOM 350 ND2 ASN A 25 -14.735 -11.175 15.149 1.00 0.00 N ATOM 0 H ASN A 25 -15.271 -8.370 15.094 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.316 -9.263 13.337 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.284 -9.580 13.642 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.578 -10.103 12.126 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.434 -12.014 15.645 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -14.905 -10.311 15.665 1.00 0.00 H new ATOM 357 N GLY A 26 -15.353 -7.026 12.017 1.00 0.00 N ATOM 358 CA GLY A 26 -15.502 -6.125 10.889 1.00 0.00 C ATOM 359 C GLY A 26 -14.387 -5.100 10.815 1.00 0.00 C ATOM 360 O GLY A 26 -13.802 -4.886 9.753 1.00 0.00 O ATOM 0 H GLY A 26 -16.053 -6.914 12.751 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.521 -6.704 9.966 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.460 -5.611 10.963 1.00 0.00 H new ATOM 364 N VAL A 27 -14.094 -4.464 11.944 1.00 0.00 N ATOM 365 CA VAL A 27 -13.042 -3.456 12.002 1.00 0.00 C ATOM 366 C VAL A 27 -11.700 -4.036 11.568 1.00 0.00 C ATOM 367 O VAL A 27 -10.985 -3.440 10.762 1.00 0.00 O ATOM 368 CB VAL A 27 -12.902 -2.873 13.421 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.772 -1.855 13.471 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.213 -2.249 13.872 1.00 0.00 C ATOM 0 H VAL A 27 -14.570 -4.629 12.831 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.329 -2.659 11.316 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.658 -3.685 14.106 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.688 -1.454 14.481 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.835 -2.338 13.193 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.982 -1.043 12.775 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.096 -1.842 14.876 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.490 -1.448 13.186 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.995 -3.009 13.877 1.00 0.00 H new ATOM 380 N LYS A 28 -11.364 -5.202 12.107 1.00 0.00 N ATOM 381 CA LYS A 28 -10.109 -5.866 11.775 1.00 0.00 C ATOM 382 C LYS A 28 -10.073 -6.257 10.301 1.00 0.00 C ATOM 383 O LYS A 28 -9.004 -6.338 9.695 1.00 0.00 O ATOM 384 CB LYS A 28 -9.918 -7.108 12.648 1.00 0.00 C ATOM 385 CG LYS A 28 -9.729 -6.792 14.122 1.00 0.00 C ATOM 386 CD LYS A 28 -8.422 -6.059 14.372 1.00 0.00 C ATOM 387 CE LYS A 28 -8.624 -4.552 14.395 1.00 0.00 C ATOM 388 NZ LYS A 28 -8.557 -4.004 15.778 1.00 0.00 N ATOM 0 H LYS A 28 -11.944 -5.708 12.777 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.296 -5.166 11.967 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.784 -7.760 12.533 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.051 -7.664 12.290 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.562 -6.183 14.474 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.744 -7.717 14.698 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.997 -6.385 15.321 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.703 -6.319 13.595 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.863 -4.074 13.778 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.591 -4.308 13.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.699 -2.974 15.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.299 -4.441 16.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.625 -4.214 16.190 1.00 0.00 H new ATOM 402 N LEU A 29 -11.248 -6.497 9.729 1.00 0.00 N ATOM 403 CA LEU A 29 -11.352 -6.879 8.325 1.00 0.00 C ATOM 404 C LEU A 29 -11.031 -5.697 7.415 1.00 0.00 C ATOM 405 O LEU A 29 -10.264 -5.827 6.461 1.00 0.00 O ATOM 406 CB LEU A 29 -12.756 -7.404 8.021 1.00 0.00 C ATOM 407 CG LEU A 29 -13.005 -8.878 8.343 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.495 -9.181 8.338 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.274 -9.772 7.352 1.00 0.00 C ATOM 0 H LEU A 29 -12.142 -6.434 10.216 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.626 -7.670 8.134 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.475 -6.804 8.579 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.961 -7.244 6.962 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.617 -9.082 9.341 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.653 -10.234 8.569 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.994 -8.566 9.087 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.908 -8.960 7.354 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.463 -10.817 7.597 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.631 -9.565 6.343 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.203 -9.575 7.405 1.00 0.00 H new ATOM 421 N ARG A 30 -11.622 -4.546 7.718 1.00 0.00 N ATOM 422 CA ARG A 30 -11.398 -3.341 6.928 1.00 0.00 C ATOM 423 C ARG A 30 -9.978 -2.818 7.125 1.00 0.00 C ATOM 424 O ARG A 30 -9.508 -1.969 6.368 1.00 0.00 O ATOM 425 CB ARG A 30 -12.410 -2.260 7.310 1.00 0.00 C ATOM 426 CG ARG A 30 -13.851 -2.642 7.014 1.00 0.00 C ATOM 427 CD ARG A 30 -14.643 -1.458 6.483 1.00 0.00 C ATOM 428 NE ARG A 30 -15.660 -1.010 7.431 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.703 -0.261 7.092 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.867 0.121 5.833 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.585 0.106 8.012 1.00 0.00 N ATOM 0 H ARG A 30 -12.259 -4.422 8.505 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.530 -3.596 5.876 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.312 -2.042 8.374 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.169 -1.343 6.773 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.871 -3.452 6.284 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.322 -3.019 7.922 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.962 -0.635 6.266 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.120 -1.734 5.543 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.564 -1.288 8.408 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.191 -0.160 5.123 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.669 0.696 5.575 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.463 -0.187 8.981 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.386 0.681 7.750 1.00 0.00 H new ATOM 445 N ALA A 31 -9.301 -3.330 8.148 1.00 0.00 N ATOM 446 CA ALA A 31 -7.935 -2.915 8.444 1.00 0.00 C ATOM 447 C ALA A 31 -6.924 -3.873 7.823 1.00 0.00 C ATOM 448 O ALA A 31 -6.020 -3.454 7.102 1.00 0.00 O ATOM 449 CB ALA A 31 -7.726 -2.825 9.948 1.00 0.00 C ATOM 0 H ALA A 31 -9.676 -4.032 8.785 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.777 -1.929 8.007 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.702 -2.514 10.155 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.419 -2.096 10.369 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.907 -3.800 10.400 1.00 0.00 H new ATOM 455 N ASN A 32 -7.083 -5.161 8.110 1.00 0.00 N ATOM 456 CA ASN A 32 -6.182 -6.178 7.581 1.00 0.00 C ATOM 457 C ASN A 32 -6.530 -6.513 6.134 1.00 0.00 C ATOM 458 O ASN A 32 -5.749 -7.152 5.428 1.00 0.00 O ATOM 459 CB ASN A 32 -6.247 -7.443 8.439 1.00 0.00 C ATOM 460 CG ASN A 32 -5.858 -7.184 9.881 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.778 -6.663 10.161 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.739 -7.548 10.806 1.00 0.00 N ATOM 0 H ASN A 32 -7.827 -5.525 8.706 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.168 -5.780 7.609 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.258 -7.850 8.406 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.585 -8.199 8.017 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.532 -7.399 11.794 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.622 -7.977 10.529 1.00 0.00 H new ATOM 469 N CYS A 33 -7.707 -6.077 5.698 1.00 0.00 N ATOM 470 CA CYS A 33 -8.160 -6.329 4.335 1.00 0.00 C ATOM 471 C CYS A 33 -8.869 -5.106 3.762 1.00 0.00 C ATOM 472 O CYS A 33 -10.056 -5.157 3.439 1.00 0.00 O ATOM 473 CB CYS A 33 -9.097 -7.538 4.303 1.00 0.00 C ATOM 474 SG CYS A 33 -8.503 -8.965 5.267 1.00 0.00 S ATOM 0 H CYS A 33 -8.365 -5.547 6.269 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.285 -6.540 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.073 -7.238 4.683 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.239 -7.847 3.267 1.00 0.00 H new ATOM 479 N LYS A 34 -8.134 -4.006 3.639 1.00 0.00 N ATOM 480 CA LYS A 34 -8.691 -2.769 3.104 1.00 0.00 C ATOM 481 C LYS A 34 -9.166 -2.963 1.668 1.00 0.00 C ATOM 482 O LYS A 34 -10.030 -2.230 1.184 1.00 0.00 O ATOM 483 CB LYS A 34 -7.648 -1.650 3.161 1.00 0.00 C ATOM 484 CG LYS A 34 -6.923 -1.561 4.492 1.00 0.00 C ATOM 485 CD LYS A 34 -6.712 -0.118 4.917 1.00 0.00 C ATOM 486 CE LYS A 34 -5.259 0.303 4.761 1.00 0.00 C ATOM 487 NZ LYS A 34 -5.136 1.715 4.304 1.00 0.00 N ATOM 0 H LYS A 34 -7.151 -3.946 3.903 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.548 -2.490 3.717 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.916 -1.806 2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.138 -0.697 2.959 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.497 -2.086 5.256 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.959 -2.064 4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.347 0.535 4.319 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.018 0.005 5.956 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.742 0.183 5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.765 -0.355 4.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.130 1.963 4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.607 1.824 3.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.584 2.345 4.999 1.00 0.00 H new ATOM 501 N LYS A 35 -8.599 -3.955 0.990 1.00 0.00 N ATOM 502 CA LYS A 35 -8.966 -4.248 -0.390 1.00 0.00 C ATOM 503 C LYS A 35 -10.221 -5.113 -0.447 1.00 0.00 C ATOM 504 O LYS A 35 -11.226 -4.730 -1.046 1.00 0.00 O ATOM 505 CB LYS A 35 -7.814 -4.954 -1.107 1.00 0.00 C ATOM 506 CG LYS A 35 -7.729 -4.628 -2.589 1.00 0.00 C ATOM 507 CD LYS A 35 -6.314 -4.798 -3.117 1.00 0.00 C ATOM 508 CE LYS A 35 -5.675 -3.457 -3.440 1.00 0.00 C ATOM 509 NZ LYS A 35 -4.341 -3.618 -4.083 1.00 0.00 N ATOM 0 H LYS A 35 -7.882 -4.570 1.375 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.174 -3.303 -0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.875 -4.677 -0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.928 -6.031 -0.986 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.406 -5.277 -3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.060 -3.603 -2.757 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.709 -5.322 -2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.331 -5.419 -4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.331 -2.892 -4.102 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.569 -2.875 -2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.873 -2.692 -4.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.756 -4.262 -3.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.461 -4.013 -5.037 1.00 0.00 H new ATOM 523 N THR A 36 -10.157 -6.283 0.182 1.00 0.00 N ATOM 524 CA THR A 36 -11.288 -7.202 0.202 1.00 0.00 C ATOM 525 C THR A 36 -12.567 -6.490 0.626 1.00 0.00 C ATOM 526 O THR A 36 -13.663 -6.854 0.198 1.00 0.00 O ATOM 527 CB THR A 36 -11.032 -8.385 1.155 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.884 -9.123 0.723 1.00 0.00 O ATOM 529 CG2 THR A 36 -12.242 -9.306 1.211 1.00 0.00 C ATOM 0 H THR A 36 -9.334 -6.616 0.684 1.00 0.00 H new ATOM 0 HA THR A 36 -11.406 -7.581 -0.813 1.00 0.00 H new ATOM 0 HB THR A 36 -10.852 -7.986 2.153 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.252 -8.517 0.283 1.00 0.00 H new ATOM 0 HG21 THR A 36 -12.038 -10.134 1.890 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.108 -8.748 1.569 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.448 -9.697 0.215 1.00 0.00 H new ATOM 537 N CYS A 37 -12.422 -5.474 1.469 1.00 0.00 N ATOM 538 CA CYS A 37 -13.566 -4.710 1.951 1.00 0.00 C ATOM 539 C CYS A 37 -13.872 -3.541 1.019 1.00 0.00 C ATOM 540 O CYS A 37 -15.018 -3.109 0.903 1.00 0.00 O ATOM 541 CB CYS A 37 -13.300 -4.191 3.366 1.00 0.00 C ATOM 542 SG CYS A 37 -13.061 -5.504 4.606 1.00 0.00 S ATOM 0 H CYS A 37 -11.522 -5.160 1.833 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.431 -5.373 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.414 -3.557 3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.136 -3.563 3.674 1.00 0.00 H new ATOM 547 N GLY A 38 -12.837 -3.034 0.355 1.00 0.00 N ATOM 548 CA GLY A 38 -13.016 -1.921 -0.559 1.00 0.00 C ATOM 549 C GLY A 38 -13.028 -0.583 0.153 1.00 0.00 C ATOM 550 O GLY A 38 -14.092 -0.028 0.430 1.00 0.00 O ATOM 0 H GLY A 38 -11.879 -3.374 0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.215 -1.929 -1.298 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.952 -2.048 -1.103 1.00 0.00 H new ATOM 554 N LEU A 39 -11.843 -0.063 0.452 1.00 0.00 N ATOM 555 CA LEU A 39 -11.720 1.218 1.138 1.00 0.00 C ATOM 556 C LEU A 39 -10.836 2.177 0.347 1.00 0.00 C ATOM 557 O LEU A 39 -10.680 3.342 0.716 1.00 0.00 O ATOM 558 CB LEU A 39 -11.145 1.016 2.541 1.00 0.00 C ATOM 559 CG LEU A 39 -12.034 0.258 3.528 1.00 0.00 C ATOM 560 CD1 LEU A 39 -11.192 -0.626 4.435 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.867 1.230 4.350 1.00 0.00 C ATOM 0 H LEU A 39 -10.953 -0.509 0.230 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.715 1.654 1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.199 0.482 2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.919 1.995 2.964 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.712 -0.380 2.961 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.842 -1.157 5.130 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.641 -1.346 3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.489 -0.009 4.995 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.493 0.673 5.047 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.206 1.894 4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.499 1.820 3.686 1.00 0.00 H new ATOM 573 N CYS A 40 -10.262 1.681 -0.743 1.00 0.00 N ATOM 574 CA CYS A 40 -9.394 2.493 -1.588 1.00 0.00 C ATOM 575 C CYS A 40 -10.215 3.450 -2.449 1.00 0.00 C ATOM 576 O CYS A 40 -10.855 4.368 -1.935 1.00 0.00 O ATOM 577 CB CYS A 40 -8.533 1.598 -2.481 1.00 0.00 C ATOM 578 SG CYS A 40 -7.796 0.174 -1.616 1.00 0.00 S ATOM 0 H CYS A 40 -10.382 0.720 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.744 3.081 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.143 1.232 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.734 2.198 -2.917 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.088 -0.524 -2.454 1.00 0.00 H new