USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 367 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 Set 1.1: A 14 LYS NZ :NH3+ 148:sc= 0.778 (180deg=-1.25) USER MOD Set 1.2: A 18 THR OG1 : rot 51:sc= 1.08 USER MOD Single : A 1 GLY N :NH3+ -165:sc=-0.00249 (180deg=-0.265) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= -1.52 (180deg=-1.68) USER MOD Single : A 8 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000233) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.198 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.714 K(o=-0.71,f=-1.5) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.743 -9.224 -22.607 1.00 0.00 N ATOM 2 CA GLY A 1 -14.545 -10.475 -22.722 1.00 0.00 C ATOM 3 C GLY A 1 -14.734 -11.089 -21.340 1.00 0.00 C ATOM 4 O GLY A 1 -15.781 -11.666 -21.045 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.826 -8.676 -23.487 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.098 -8.656 -21.811 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.745 -9.465 -22.442 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.514 -10.258 -23.170 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.041 -11.183 -23.380 1.00 0.00 H new ATOM 7 N LYS A 2 -13.715 -10.959 -20.496 1.00 0.00 N ATOM 8 CA LYS A 2 -13.781 -11.504 -19.144 1.00 0.00 C ATOM 9 C LYS A 2 -14.414 -10.495 -18.193 1.00 0.00 C ATOM 10 O LYS A 2 -14.844 -9.419 -18.609 1.00 0.00 O ATOM 11 CB LYS A 2 -12.377 -11.857 -18.654 1.00 0.00 C ATOM 12 CG LYS A 2 -11.388 -10.785 -19.119 1.00 0.00 C ATOM 13 CD LYS A 2 -10.054 -10.972 -18.394 1.00 0.00 C ATOM 14 CE LYS A 2 -9.060 -9.911 -18.868 1.00 0.00 C ATOM 15 NZ LYS A 2 -7.756 -10.557 -19.183 1.00 0.00 N ATOM 0 H LYS A 2 -12.840 -10.485 -20.722 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.395 -12.404 -19.164 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.367 -11.928 -17.566 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.080 -12.832 -19.040 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.241 -10.854 -20.197 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.789 -9.792 -18.915 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.200 -10.893 -17.317 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.659 -11.969 -18.590 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.448 -9.402 -19.750 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.925 -9.153 -18.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.080 -9.835 -19.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.385 -11.023 -18.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.891 -11.264 -19.933 1.00 0.00 H new ATOM 29 N LYS A 3 -14.466 -10.848 -16.913 1.00 0.00 N ATOM 30 CA LYS A 3 -15.047 -9.961 -15.912 1.00 0.00 C ATOM 31 C LYS A 3 -14.169 -8.730 -15.719 1.00 0.00 C ATOM 32 O LYS A 3 -12.972 -8.757 -16.006 1.00 0.00 O ATOM 33 CB LYS A 3 -15.196 -10.699 -14.580 1.00 0.00 C ATOM 34 CG LYS A 3 -16.105 -11.916 -14.770 1.00 0.00 C ATOM 35 CD LYS A 3 -15.289 -13.204 -14.623 1.00 0.00 C ATOM 36 CE LYS A 3 -14.921 -13.411 -13.153 1.00 0.00 C ATOM 37 NZ LYS A 3 -15.755 -14.506 -12.583 1.00 0.00 N ATOM 0 H LYS A 3 -14.116 -11.733 -16.547 1.00 0.00 H new ATOM 0 HA LYS A 3 -16.030 -9.644 -16.260 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.218 -11.015 -14.216 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -15.616 -10.032 -13.827 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -16.909 -11.899 -14.034 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -16.572 -11.882 -15.754 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.864 -14.055 -14.988 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -14.386 -13.146 -15.230 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.864 -13.660 -13.063 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.080 -12.489 -12.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.506 -14.648 -11.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -16.760 -14.251 -12.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.582 -15.385 -13.111 1.00 0.00 H new ATOM 51 N LYS A 4 -14.773 -7.650 -15.233 1.00 0.00 N ATOM 52 CA LYS A 4 -14.038 -6.414 -15.007 1.00 0.00 C ATOM 53 C LYS A 4 -13.245 -6.496 -13.711 1.00 0.00 C ATOM 54 O LYS A 4 -12.015 -6.486 -13.733 1.00 0.00 O ATOM 55 CB LYS A 4 -15.012 -5.238 -14.937 1.00 0.00 C ATOM 56 CG LYS A 4 -14.318 -3.971 -15.438 1.00 0.00 C ATOM 57 CD LYS A 4 -14.381 -3.918 -16.967 1.00 0.00 C ATOM 58 CE LYS A 4 -15.585 -3.083 -17.403 1.00 0.00 C ATOM 59 NZ LYS A 4 -16.803 -3.545 -16.679 1.00 0.00 N ATOM 0 H LYS A 4 -15.763 -7.607 -14.990 1.00 0.00 H new ATOM 0 HA LYS A 4 -13.345 -6.265 -15.835 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -15.894 -5.446 -15.543 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -15.355 -5.097 -13.912 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -14.799 -3.090 -15.014 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.280 -3.958 -15.107 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.463 -3.485 -17.364 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -14.459 -4.927 -17.373 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.404 -2.029 -17.194 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -15.733 -3.174 -18.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -17.641 -3.072 -17.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -16.903 -4.574 -16.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -16.716 -3.312 -15.669 1.00 0.00 H new ATOM 73 N CYS A 5 -13.965 -6.580 -12.592 1.00 0.00 N ATOM 74 CA CYS A 5 -13.341 -6.668 -11.275 1.00 0.00 C ATOM 75 C CYS A 5 -12.038 -5.869 -11.227 1.00 0.00 C ATOM 76 O CYS A 5 -12.045 -4.687 -10.883 1.00 0.00 O ATOM 77 CB CYS A 5 -13.095 -8.138 -10.919 1.00 0.00 C ATOM 78 SG CYS A 5 -13.188 -9.149 -12.419 1.00 0.00 S ATOM 0 H CYS A 5 -14.985 -6.589 -12.574 1.00 0.00 H new ATOM 0 HA CYS A 5 -14.016 -6.233 -10.538 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.117 -8.251 -10.452 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -13.835 -8.476 -10.194 1.00 0.00 H new ATOM 83 N ILE A 6 -10.929 -6.510 -11.583 1.00 0.00 N ATOM 84 CA ILE A 6 -9.634 -5.835 -11.588 1.00 0.00 C ATOM 85 C ILE A 6 -8.891 -6.144 -12.879 1.00 0.00 C ATOM 86 O ILE A 6 -7.764 -5.693 -13.085 1.00 0.00 O ATOM 87 CB ILE A 6 -8.793 -6.270 -10.377 1.00 0.00 C ATOM 88 CG1 ILE A 6 -8.854 -7.787 -10.200 1.00 0.00 C ATOM 89 CG2 ILE A 6 -9.345 -5.625 -9.104 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.216 -8.501 -11.392 1.00 0.00 C ATOM 0 H ILE A 6 -10.900 -7.488 -11.870 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.803 -4.760 -11.523 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.763 -5.957 -10.551 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.339 -8.071 -9.282 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.892 -8.103 -10.094 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.745 -5.937 -8.249 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.305 -4.540 -9.199 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.378 -5.938 -8.956 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.272 -9.579 -11.243 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.749 -8.233 -12.304 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.172 -8.200 -11.480 1.00 0.00 H new ATOM 102 N ALA A 7 -9.538 -6.914 -13.746 1.00 0.00 N ATOM 103 CA ALA A 7 -8.951 -7.288 -15.024 1.00 0.00 C ATOM 104 C ALA A 7 -8.011 -8.479 -14.868 1.00 0.00 C ATOM 105 O ALA A 7 -8.245 -9.540 -15.445 1.00 0.00 O ATOM 106 CB ALA A 7 -8.198 -6.104 -15.630 1.00 0.00 C ATOM 0 H ALA A 7 -10.472 -7.292 -13.585 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.761 -7.576 -15.694 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.764 -6.399 -16.586 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.888 -5.275 -15.785 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.403 -5.793 -14.952 1.00 0.00 H new ATOM 112 N LYS A 8 -6.948 -8.303 -14.092 1.00 0.00 N ATOM 113 CA LYS A 8 -5.992 -9.383 -13.883 1.00 0.00 C ATOM 114 C LYS A 8 -6.675 -10.583 -13.236 1.00 0.00 C ATOM 115 O LYS A 8 -7.807 -10.924 -13.579 1.00 0.00 O ATOM 116 CB LYS A 8 -4.843 -8.909 -12.994 1.00 0.00 C ATOM 117 CG LYS A 8 -4.273 -7.609 -13.558 1.00 0.00 C ATOM 118 CD LYS A 8 -4.577 -6.464 -12.593 1.00 0.00 C ATOM 119 CE LYS A 8 -3.776 -6.655 -11.302 1.00 0.00 C ATOM 120 NZ LYS A 8 -4.709 -6.679 -10.140 1.00 0.00 N ATOM 0 H LYS A 8 -6.728 -7.435 -13.603 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.596 -9.680 -14.854 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.197 -8.753 -11.975 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.065 -9.671 -12.948 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.197 -7.703 -13.702 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.708 -7.401 -14.535 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.322 -5.509 -13.053 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.644 -6.436 -12.370 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.209 -7.585 -11.347 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.054 -5.847 -11.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.165 -6.792 -9.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.243 -5.787 -10.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.371 -7.475 -10.242 1.00 0.00 H new ATOM 134 N ASP A 9 -5.982 -11.219 -12.300 1.00 0.00 N ATOM 135 CA ASP A 9 -6.536 -12.379 -11.613 1.00 0.00 C ATOM 136 C ASP A 9 -6.174 -12.347 -10.133 1.00 0.00 C ATOM 137 O ASP A 9 -6.016 -11.278 -9.544 1.00 0.00 O ATOM 138 CB ASP A 9 -6.001 -13.667 -12.244 1.00 0.00 C ATOM 139 CG ASP A 9 -6.091 -13.579 -13.763 1.00 0.00 C ATOM 140 OD1 ASP A 9 -7.199 -13.502 -14.269 1.00 0.00 O ATOM 141 OD2 ASP A 9 -5.050 -13.589 -14.400 1.00 0.00 O ATOM 0 H ASP A 9 -5.043 -10.954 -12.001 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.621 -12.351 -11.711 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.966 -13.828 -11.941 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.574 -14.522 -11.886 1.00 0.00 H new ATOM 146 N TYR A 10 -6.048 -13.529 -9.540 1.00 0.00 N ATOM 147 CA TYR A 10 -5.705 -13.632 -8.126 1.00 0.00 C ATOM 148 C TYR A 10 -4.636 -12.608 -7.759 1.00 0.00 C ATOM 149 O TYR A 10 -3.970 -12.053 -8.634 1.00 0.00 O ATOM 150 CB TYR A 10 -5.192 -15.041 -7.814 1.00 0.00 C ATOM 151 CG TYR A 10 -6.094 -16.064 -8.461 1.00 0.00 C ATOM 152 CD1 TYR A 10 -5.956 -16.357 -9.823 1.00 0.00 C ATOM 153 CD2 TYR A 10 -7.070 -16.719 -7.700 1.00 0.00 C ATOM 154 CE1 TYR A 10 -6.794 -17.303 -10.424 1.00 0.00 C ATOM 155 CE2 TYR A 10 -7.908 -17.666 -8.301 1.00 0.00 C ATOM 156 CZ TYR A 10 -7.770 -17.958 -9.663 1.00 0.00 C ATOM 157 OH TYR A 10 -8.596 -18.891 -10.257 1.00 0.00 O ATOM 0 H TYR A 10 -6.177 -14.424 -10.012 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.601 -13.433 -7.538 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.172 -15.157 -8.181 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.163 -15.198 -6.736 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.203 -15.853 -10.410 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.176 -16.494 -6.649 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.688 -17.528 -11.475 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.661 -18.171 -7.714 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.216 -19.252 -9.589 1.00 0.00 H new ATOM 167 N GLY A 11 -4.477 -12.362 -6.464 1.00 0.00 N ATOM 168 CA GLY A 11 -3.486 -11.401 -5.997 1.00 0.00 C ATOM 169 C GLY A 11 -4.046 -10.547 -4.866 1.00 0.00 C ATOM 170 O GLY A 11 -4.739 -11.048 -3.981 1.00 0.00 O ATOM 0 H GLY A 11 -5.017 -12.811 -5.724 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.596 -11.928 -5.653 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.178 -10.760 -6.823 1.00 0.00 H new ATOM 174 N ARG A 12 -3.740 -9.253 -4.900 1.00 0.00 N ATOM 175 CA ARG A 12 -4.217 -8.337 -3.872 1.00 0.00 C ATOM 176 C ARG A 12 -5.664 -7.934 -4.138 1.00 0.00 C ATOM 177 O ARG A 12 -5.999 -7.482 -5.233 1.00 0.00 O ATOM 178 CB ARG A 12 -3.338 -7.086 -3.839 1.00 0.00 C ATOM 179 CG ARG A 12 -3.957 -6.053 -2.897 1.00 0.00 C ATOM 180 CD ARG A 12 -2.848 -5.221 -2.252 1.00 0.00 C ATOM 181 NE ARG A 12 -3.400 -3.994 -1.689 1.00 0.00 N ATOM 182 CZ ARG A 12 -2.744 -3.310 -0.758 1.00 0.00 C ATOM 183 NH1 ARG A 12 -3.257 -2.215 -0.270 1.00 0.00 N ATOM 184 NH2 ARG A 12 -1.585 -3.734 -0.333 1.00 0.00 N ATOM 0 H ARG A 12 -3.168 -8.818 -5.624 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.165 -8.846 -2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.333 -7.343 -3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.243 -6.669 -4.841 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.638 -5.405 -3.448 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.545 -6.553 -2.128 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.358 -5.800 -1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.087 -4.979 -2.994 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.305 -3.655 -2.016 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.162 -1.883 -0.603 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.753 -1.690 0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.183 -4.590 -0.716 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.081 -3.209 0.382 1.00 0.00 H new ATOM 198 N CYS A 13 -6.515 -8.099 -3.130 1.00 0.00 N ATOM 199 CA CYS A 13 -7.924 -7.749 -3.266 1.00 0.00 C ATOM 200 C CYS A 13 -8.405 -6.974 -2.043 1.00 0.00 C ATOM 201 O CYS A 13 -7.611 -6.600 -1.181 1.00 0.00 O ATOM 202 CB CYS A 13 -8.762 -9.018 -3.426 1.00 0.00 C ATOM 203 SG CYS A 13 -9.107 -9.724 -1.796 1.00 0.00 S ATOM 0 H CYS A 13 -6.256 -8.470 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.039 -7.121 -4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.696 -8.788 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.230 -9.742 -4.043 1.00 0.00 H new ATOM 208 N LYS A 14 -9.711 -6.740 -1.978 1.00 0.00 N ATOM 209 CA LYS A 14 -10.294 -6.015 -0.857 1.00 0.00 C ATOM 210 C LYS A 14 -11.787 -6.301 -0.760 1.00 0.00 C ATOM 211 O LYS A 14 -12.552 -5.956 -1.660 1.00 0.00 O ATOM 212 CB LYS A 14 -10.075 -4.512 -1.026 1.00 0.00 C ATOM 213 CG LYS A 14 -9.133 -4.007 0.068 1.00 0.00 C ATOM 214 CD LYS A 14 -8.781 -2.541 -0.197 1.00 0.00 C ATOM 215 CE LYS A 14 -7.292 -2.426 -0.525 1.00 0.00 C ATOM 216 NZ LYS A 14 -6.972 -3.295 -1.692 1.00 0.00 N ATOM 0 H LYS A 14 -10.382 -7.040 -2.685 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.805 -6.349 0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.653 -4.304 -2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.028 -3.986 -0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.606 -4.107 1.045 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.226 -4.612 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.377 -2.156 -1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.020 -1.935 0.677 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.037 -1.390 -0.749 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.695 -2.722 0.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.203 -2.865 -2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.674 -4.233 -1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.816 -3.395 -2.292 1.00 0.00 H new ATOM 230 N TRP A 15 -12.190 -6.936 0.334 1.00 0.00 N ATOM 231 CA TRP A 15 -13.593 -7.269 0.540 1.00 0.00 C ATOM 232 C TRP A 15 -14.452 -6.011 0.498 1.00 0.00 C ATOM 233 O TRP A 15 -15.679 -6.086 0.417 1.00 0.00 O ATOM 234 CB TRP A 15 -13.770 -7.966 1.886 1.00 0.00 C ATOM 235 CG TRP A 15 -13.668 -9.444 1.694 1.00 0.00 C ATOM 236 CD1 TRP A 15 -12.617 -10.206 2.071 1.00 0.00 C ATOM 237 CD2 TRP A 15 -14.631 -10.349 1.084 1.00 0.00 C ATOM 238 NE1 TRP A 15 -12.875 -11.523 1.733 1.00 0.00 N ATOM 239 CE2 TRP A 15 -14.105 -11.661 1.121 1.00 0.00 C ATOM 240 CE3 TRP A 15 -15.899 -10.157 0.508 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -14.812 -12.747 0.606 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -16.615 -11.248 -0.013 1.00 0.00 C ATOM 243 CH2 TRP A 15 -16.072 -12.540 0.035 1.00 0.00 C ATOM 0 H TRP A 15 -11.569 -7.229 1.088 1.00 0.00 H new ATOM 0 HA TRP A 15 -13.911 -7.939 -0.259 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -13.009 -7.626 2.588 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -14.738 -7.710 2.317 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -11.722 -9.846 2.557 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -12.235 -12.297 1.914 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -16.325 -9.166 0.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -14.390 -13.740 0.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -17.589 -11.091 -0.453 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -16.626 -13.375 -0.369 1.00 0.00 H new ATOM 254 N GLY A 16 -13.799 -4.858 0.557 1.00 0.00 N ATOM 255 CA GLY A 16 -14.507 -3.582 0.529 1.00 0.00 C ATOM 256 C GLY A 16 -13.831 -2.604 -0.425 1.00 0.00 C ATOM 257 O GLY A 16 -13.850 -1.394 -0.205 1.00 0.00 O ATOM 0 H GLY A 16 -12.784 -4.778 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -15.540 -3.742 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.536 -3.156 1.532 1.00 0.00 H new ATOM 261 N GLY A 17 -13.232 -3.136 -1.486 1.00 0.00 N ATOM 262 CA GLY A 17 -12.553 -2.296 -2.465 1.00 0.00 C ATOM 263 C GLY A 17 -12.030 -3.125 -3.634 1.00 0.00 C ATOM 264 O GLY A 17 -12.747 -3.965 -4.180 1.00 0.00 O ATOM 0 H GLY A 17 -13.203 -4.135 -1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.240 -1.535 -2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.725 -1.773 -1.987 1.00 0.00 H new ATOM 268 N THR A 18 -10.780 -2.879 -4.015 1.00 0.00 N ATOM 269 CA THR A 18 -10.167 -3.602 -5.125 1.00 0.00 C ATOM 270 C THR A 18 -10.570 -5.083 -5.089 1.00 0.00 C ATOM 271 O THR A 18 -10.061 -5.836 -4.259 1.00 0.00 O ATOM 272 CB THR A 18 -8.643 -3.494 -5.034 1.00 0.00 C ATOM 273 OG1 THR A 18 -8.194 -4.101 -3.831 1.00 0.00 O ATOM 274 CG2 THR A 18 -8.234 -2.021 -5.051 1.00 0.00 C ATOM 0 H THR A 18 -10.174 -2.188 -3.574 1.00 0.00 H new ATOM 0 HA THR A 18 -10.514 -3.160 -6.059 1.00 0.00 H new ATOM 0 HB THR A 18 -8.191 -4.004 -5.885 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.575 -5.001 -3.757 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.149 -1.944 -4.986 1.00 0.00 H new ATOM 0 HG22 THR A 18 -8.576 -1.559 -5.977 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.685 -1.508 -4.202 1.00 0.00 H new ATOM 282 N PRO A 19 -11.468 -5.526 -5.950 1.00 0.00 N ATOM 283 CA PRO A 19 -11.912 -6.949 -5.965 1.00 0.00 C ATOM 284 C PRO A 19 -10.909 -7.865 -6.663 1.00 0.00 C ATOM 285 O PRO A 19 -9.754 -7.492 -6.871 1.00 0.00 O ATOM 286 CB PRO A 19 -13.241 -6.900 -6.719 1.00 0.00 C ATOM 287 CG PRO A 19 -13.132 -5.727 -7.636 1.00 0.00 C ATOM 288 CD PRO A 19 -12.155 -4.740 -6.994 1.00 0.00 C ATOM 0 HA PRO A 19 -12.003 -7.362 -4.961 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.411 -7.821 -7.277 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -14.079 -6.785 -6.032 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -12.775 -6.038 -8.618 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.107 -5.262 -7.784 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -11.448 -4.349 -7.726 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.678 -3.885 -6.567 1.00 0.00 H new ATOM 296 N CYS A 20 -11.356 -9.067 -7.016 1.00 0.00 N ATOM 297 CA CYS A 20 -10.488 -10.033 -7.681 1.00 0.00 C ATOM 298 C CYS A 20 -11.302 -10.994 -8.538 1.00 0.00 C ATOM 299 O CYS A 20 -11.961 -11.894 -8.018 1.00 0.00 O ATOM 300 CB CYS A 20 -9.699 -10.823 -6.636 1.00 0.00 C ATOM 301 SG CYS A 20 -7.971 -10.957 -7.156 1.00 0.00 S ATOM 0 H CYS A 20 -12.309 -9.394 -6.854 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.800 -9.489 -8.328 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.761 -10.327 -5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.131 -11.816 -6.514 1.00 0.00 H new ATOM 306 N CYS A 21 -11.247 -10.792 -9.852 1.00 0.00 N ATOM 307 CA CYS A 21 -11.981 -11.648 -10.784 1.00 0.00 C ATOM 308 C CYS A 21 -11.952 -13.102 -10.318 1.00 0.00 C ATOM 309 O CYS A 21 -12.943 -13.618 -9.801 1.00 0.00 O ATOM 310 CB CYS A 21 -11.367 -11.550 -12.181 1.00 0.00 C ATOM 311 SG CYS A 21 -11.302 -9.816 -12.690 1.00 0.00 S ATOM 0 H CYS A 21 -10.706 -10.049 -10.295 1.00 0.00 H new ATOM 0 HA CYS A 21 -13.016 -11.308 -10.816 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.364 -11.978 -12.180 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.959 -12.127 -12.892 1.00 0.00 H new ATOM 316 N ARG A 22 -10.808 -13.755 -10.502 1.00 0.00 N ATOM 317 CA ARG A 22 -10.663 -15.149 -10.093 1.00 0.00 C ATOM 318 C ARG A 22 -10.028 -15.234 -8.710 1.00 0.00 C ATOM 319 O ARG A 22 -8.914 -14.753 -8.498 1.00 0.00 O ATOM 320 CB ARG A 22 -9.794 -15.904 -11.100 1.00 0.00 C ATOM 321 CG ARG A 22 -10.216 -15.537 -12.523 1.00 0.00 C ATOM 322 CD ARG A 22 -9.401 -16.358 -13.523 1.00 0.00 C ATOM 323 NE ARG A 22 -10.284 -17.182 -14.340 1.00 0.00 N ATOM 324 CZ ARG A 22 -10.924 -16.674 -15.387 1.00 0.00 C ATOM 325 NH1 ARG A 22 -11.710 -17.432 -16.102 1.00 0.00 N ATOM 326 NH2 ARG A 22 -10.765 -15.417 -15.702 1.00 0.00 N ATOM 0 H ARG A 22 -9.976 -13.347 -10.927 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.654 -15.603 -10.058 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.744 -15.656 -10.947 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.893 -16.979 -10.947 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.280 -15.730 -12.659 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.060 -14.472 -12.697 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.819 -15.693 -14.161 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.691 -16.991 -12.991 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.412 -18.166 -14.103 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.833 -18.414 -15.857 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.202 -17.042 -16.906 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.149 -14.825 -15.144 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.256 -15.027 -16.506 1.00 0.00 H new ATOM 340 N GLY A 23 -10.744 -15.851 -7.772 1.00 0.00 N ATOM 341 CA GLY A 23 -10.247 -15.999 -6.408 1.00 0.00 C ATOM 342 C GLY A 23 -11.217 -15.381 -5.409 1.00 0.00 C ATOM 343 O GLY A 23 -11.145 -14.187 -5.118 1.00 0.00 O ATOM 0 H GLY A 23 -11.667 -16.255 -7.932 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.107 -17.056 -6.180 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.271 -15.521 -6.318 1.00 0.00 H new ATOM 347 N ARG A 24 -12.122 -16.200 -4.886 1.00 0.00 N ATOM 348 CA ARG A 24 -13.102 -15.719 -3.920 1.00 0.00 C ATOM 349 C ARG A 24 -12.553 -15.815 -2.500 1.00 0.00 C ATOM 350 O ARG A 24 -13.165 -15.313 -1.557 1.00 0.00 O ATOM 351 CB ARG A 24 -14.394 -16.534 -4.026 1.00 0.00 C ATOM 352 CG ARG A 24 -14.060 -18.026 -4.123 1.00 0.00 C ATOM 353 CD ARG A 24 -14.315 -18.516 -5.549 1.00 0.00 C ATOM 354 NE ARG A 24 -13.760 -17.576 -6.516 1.00 0.00 N ATOM 355 CZ ARG A 24 -13.709 -17.873 -7.810 1.00 0.00 C ATOM 356 NH1 ARG A 24 -13.212 -17.014 -8.658 1.00 0.00 N ATOM 357 NH2 ARG A 24 -14.154 -19.024 -8.234 1.00 0.00 N ATOM 0 H ARG A 24 -12.198 -17.192 -5.112 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.315 -14.674 -4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.024 -16.349 -3.156 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.961 -16.221 -4.903 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.018 -18.194 -3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.669 -18.592 -3.418 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.865 -19.499 -5.688 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.386 -18.629 -5.716 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.405 -16.676 -6.194 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.863 -16.115 -8.327 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.173 -17.242 -9.651 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.541 -19.696 -7.572 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.115 -19.251 -9.228 1.00 0.00 H new ATOM 371 N GLY A 25 -11.396 -16.456 -2.349 1.00 0.00 N ATOM 372 CA GLY A 25 -10.789 -16.597 -1.032 1.00 0.00 C ATOM 373 C GLY A 25 -9.989 -15.352 -0.668 1.00 0.00 C ATOM 374 O GLY A 25 -8.764 -15.399 -0.557 1.00 0.00 O ATOM 0 H GLY A 25 -10.868 -16.880 -3.112 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.565 -16.767 -0.286 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.137 -17.470 -1.019 1.00 0.00 H new ATOM 378 N CYS A 26 -10.690 -14.239 -0.480 1.00 0.00 N ATOM 379 CA CYS A 26 -10.033 -12.988 -0.123 1.00 0.00 C ATOM 380 C CYS A 26 -9.754 -12.949 1.366 1.00 0.00 C ATOM 381 O CYS A 26 -10.485 -12.328 2.137 1.00 0.00 O ATOM 382 CB CYS A 26 -10.907 -11.797 -0.520 1.00 0.00 C ATOM 383 SG CYS A 26 -10.421 -11.214 -2.165 1.00 0.00 S ATOM 0 H CYS A 26 -11.704 -14.178 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.088 -12.927 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.958 -12.087 -0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.799 -10.994 0.209 1.00 0.00 H new ATOM 388 N ILE A 27 -8.678 -13.609 1.754 1.00 0.00 N ATOM 389 CA ILE A 27 -8.279 -13.648 3.150 1.00 0.00 C ATOM 390 C ILE A 27 -7.542 -12.369 3.502 1.00 0.00 C ATOM 391 O ILE A 27 -6.733 -11.869 2.723 1.00 0.00 O ATOM 392 CB ILE A 27 -7.362 -14.837 3.399 1.00 0.00 C ATOM 393 CG1 ILE A 27 -6.944 -14.864 4.871 1.00 0.00 C ATOM 394 CG2 ILE A 27 -6.130 -14.677 2.521 1.00 0.00 C ATOM 395 CD1 ILE A 27 -7.091 -16.285 5.417 1.00 0.00 C ATOM 0 H ILE A 27 -8.065 -14.125 1.123 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.170 -13.745 3.770 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.877 -15.768 3.162 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.912 -14.529 4.973 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.561 -14.176 5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.457 -15.519 2.682 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.431 -14.648 1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -5.619 -13.749 2.777 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.793 -16.305 6.465 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -8.130 -16.603 5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.455 -16.962 4.847 1.00 0.00 H new ATOM 407 N CYS A 28 -7.831 -11.851 4.679 1.00 0.00 N ATOM 408 CA CYS A 28 -7.203 -10.622 5.147 1.00 0.00 C ATOM 409 C CYS A 28 -6.695 -10.783 6.573 1.00 0.00 C ATOM 410 O CYS A 28 -6.903 -11.818 7.208 1.00 0.00 O ATOM 411 CB CYS A 28 -8.211 -9.471 5.096 1.00 0.00 C ATOM 412 SG CYS A 28 -7.422 -8.006 4.385 1.00 0.00 S ATOM 0 H CYS A 28 -8.498 -12.260 5.334 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.357 -10.401 4.495 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.076 -9.758 4.498 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.577 -9.249 6.099 1.00 0.00 H new ATOM 417 N SER A 29 -6.029 -9.749 7.072 1.00 0.00 N ATOM 418 CA SER A 29 -5.495 -9.778 8.429 1.00 0.00 C ATOM 419 C SER A 29 -6.572 -9.388 9.436 1.00 0.00 C ATOM 420 O SER A 29 -7.649 -8.924 9.058 1.00 0.00 O ATOM 421 CB SER A 29 -4.313 -8.815 8.547 1.00 0.00 C ATOM 422 OG SER A 29 -3.158 -9.539 8.950 1.00 0.00 O ATOM 0 H SER A 29 -5.846 -8.885 6.562 1.00 0.00 H new ATOM 0 HA SER A 29 -5.160 -10.792 8.645 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.133 -8.323 7.591 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.537 -8.032 9.272 1.00 0.00 H new ATOM 0 HG SER A 29 -2.397 -8.926 9.025 1.00 0.00 H new ATOM 428 N ILE A 30 -6.278 -9.583 10.716 1.00 0.00 N ATOM 429 CA ILE A 30 -7.228 -9.253 11.767 1.00 0.00 C ATOM 430 C ILE A 30 -7.701 -7.808 11.631 1.00 0.00 C ATOM 431 O ILE A 30 -8.789 -7.458 12.088 1.00 0.00 O ATOM 432 CB ILE A 30 -6.572 -9.467 13.135 1.00 0.00 C ATOM 433 CG1 ILE A 30 -7.535 -9.065 14.257 1.00 0.00 C ATOM 434 CG2 ILE A 30 -5.302 -8.626 13.229 1.00 0.00 C ATOM 435 CD1 ILE A 30 -8.834 -9.858 14.123 1.00 0.00 C ATOM 0 H ILE A 30 -5.393 -9.966 11.048 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.096 -9.906 11.676 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.323 -10.523 13.245 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.079 -9.256 15.228 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.742 -7.996 14.207 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.836 -8.779 14.202 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.608 -8.926 12.443 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.554 -7.572 13.108 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -9.519 -9.572 14.921 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.293 -9.645 13.157 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.619 -10.924 14.195 1.00 0.00 H new ATOM 447 N MET A 31 -6.879 -6.975 11.002 1.00 0.00 N ATOM 448 CA MET A 31 -7.227 -5.572 10.817 1.00 0.00 C ATOM 449 C MET A 31 -7.935 -5.367 9.482 1.00 0.00 C ATOM 450 O MET A 31 -8.841 -4.541 9.368 1.00 0.00 O ATOM 451 CB MET A 31 -5.965 -4.710 10.864 1.00 0.00 C ATOM 452 CG MET A 31 -5.138 -5.081 12.096 1.00 0.00 C ATOM 453 SD MET A 31 -4.270 -3.615 12.706 1.00 0.00 S ATOM 454 CE MET A 31 -2.733 -3.862 11.783 1.00 0.00 C ATOM 0 H MET A 31 -5.975 -7.244 10.615 1.00 0.00 H new ATOM 0 HA MET A 31 -7.900 -5.275 11.622 1.00 0.00 H new ATOM 0 HB2 MET A 31 -5.376 -4.860 9.959 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.234 -3.654 10.898 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.786 -5.483 12.875 1.00 0.00 H new ATOM 0 HG3 MET A 31 -4.421 -5.862 11.844 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.037 -3.055 12.012 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.288 -4.816 12.066 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.947 -3.864 10.714 1.00 0.00 H new ATOM 464 N GLY A 32 -7.516 -6.125 8.475 1.00 0.00 N ATOM 465 CA GLY A 32 -8.116 -6.018 7.151 1.00 0.00 C ATOM 466 C GLY A 32 -7.232 -5.199 6.217 1.00 0.00 C ATOM 467 O GLY A 32 -7.670 -4.195 5.657 1.00 0.00 O ATOM 0 H GLY A 32 -6.769 -6.815 8.549 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.267 -7.014 6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.099 -5.553 7.229 1.00 0.00 H new ATOM 471 N THR A 33 -5.986 -5.637 6.056 1.00 0.00 N ATOM 472 CA THR A 33 -5.043 -4.939 5.188 1.00 0.00 C ATOM 473 C THR A 33 -4.341 -5.925 4.258 1.00 0.00 C ATOM 474 O THR A 33 -4.019 -5.595 3.117 1.00 0.00 O ATOM 475 CB THR A 33 -4.002 -4.201 6.033 1.00 0.00 C ATOM 476 OG1 THR A 33 -2.948 -3.748 5.194 1.00 0.00 O ATOM 477 CG2 THR A 33 -3.441 -5.147 7.095 1.00 0.00 C ATOM 0 H THR A 33 -5.608 -6.467 6.512 1.00 0.00 H new ATOM 0 HA THR A 33 -5.597 -4.219 4.585 1.00 0.00 H new ATOM 0 HB THR A 33 -4.470 -3.347 6.522 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.281 -3.274 5.733 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.700 -4.621 7.696 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.250 -5.493 7.738 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.972 -6.003 6.609 1.00 0.00 H new ATOM 485 N ASN A 34 -4.111 -7.136 4.754 1.00 0.00 N ATOM 486 CA ASN A 34 -3.451 -8.164 3.956 1.00 0.00 C ATOM 487 C ASN A 34 -4.473 -8.920 3.116 1.00 0.00 C ATOM 488 O ASN A 34 -4.417 -10.145 3.007 1.00 0.00 O ATOM 489 CB ASN A 34 -2.716 -9.144 4.874 1.00 0.00 C ATOM 490 CG ASN A 34 -1.926 -10.147 4.039 1.00 0.00 C ATOM 491 OD1 ASN A 34 -1.344 -9.784 3.018 1.00 0.00 O ATOM 492 ND2 ASN A 34 -1.872 -11.395 4.415 1.00 0.00 N ATOM 0 H ASN A 34 -4.369 -7.429 5.696 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.734 -7.682 3.292 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.043 -8.600 5.537 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.431 -9.669 5.507 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.346 -12.072 3.862 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.355 -11.694 5.262 1.00 0.00 H new ATOM 499 N CYS A 35 -5.408 -8.182 2.527 1.00 0.00 N ATOM 500 CA CYS A 35 -6.442 -8.796 1.704 1.00 0.00 C ATOM 501 C CYS A 35 -5.842 -9.351 0.413 1.00 0.00 C ATOM 502 O CYS A 35 -5.263 -8.607 -0.379 1.00 0.00 O ATOM 503 CB CYS A 35 -7.524 -7.768 1.369 1.00 0.00 C ATOM 504 SG CYS A 35 -8.592 -7.525 2.810 1.00 0.00 S ATOM 0 H CYS A 35 -5.471 -7.167 2.603 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.886 -9.618 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.065 -6.823 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.114 -8.109 0.519 1.00 0.00 H new ATOM 509 N GLU A 36 -5.983 -10.657 0.205 1.00 0.00 N ATOM 510 CA GLU A 36 -5.442 -11.285 -0.997 1.00 0.00 C ATOM 511 C GLU A 36 -6.376 -12.378 -1.513 1.00 0.00 C ATOM 512 O GLU A 36 -6.788 -13.265 -0.762 1.00 0.00 O ATOM 513 CB GLU A 36 -4.070 -11.890 -0.696 1.00 0.00 C ATOM 514 CG GLU A 36 -2.975 -10.963 -1.228 1.00 0.00 C ATOM 515 CD GLU A 36 -1.605 -11.467 -0.786 1.00 0.00 C ATOM 516 OE1 GLU A 36 -1.406 -11.613 0.409 1.00 0.00 O ATOM 517 OE2 GLU A 36 -0.775 -11.700 -1.649 1.00 0.00 O ATOM 0 H GLU A 36 -6.460 -11.294 0.843 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.346 -10.518 -1.765 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.951 -12.032 0.378 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.985 -12.873 -1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.022 -10.919 -2.316 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.135 -9.949 -0.860 1.00 0.00 H new ATOM 524 N CYS A 37 -6.696 -12.308 -2.805 1.00 0.00 N ATOM 525 CA CYS A 37 -7.574 -13.294 -3.427 1.00 0.00 C ATOM 526 C CYS A 37 -6.801 -14.562 -3.760 1.00 0.00 C ATOM 527 O CYS A 37 -5.756 -14.511 -4.409 1.00 0.00 O ATOM 528 CB CYS A 37 -8.189 -12.723 -4.706 1.00 0.00 C ATOM 529 SG CYS A 37 -7.003 -11.618 -5.510 1.00 0.00 S ATOM 0 H CYS A 37 -6.361 -11.581 -3.438 1.00 0.00 H new ATOM 0 HA CYS A 37 -8.368 -13.536 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.463 -13.533 -5.382 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.105 -12.181 -4.470 1.00 0.00 H new ATOM 534 N LYS A 38 -7.318 -15.698 -3.305 1.00 0.00 N ATOM 535 CA LYS A 38 -6.664 -16.974 -3.555 1.00 0.00 C ATOM 536 C LYS A 38 -7.699 -18.039 -3.941 1.00 0.00 C ATOM 537 O LYS A 38 -8.849 -17.977 -3.495 1.00 0.00 O ATOM 538 CB LYS A 38 -5.904 -17.407 -2.297 1.00 0.00 C ATOM 539 CG LYS A 38 -6.851 -17.378 -1.091 1.00 0.00 C ATOM 540 CD LYS A 38 -6.615 -18.599 -0.195 1.00 0.00 C ATOM 541 CE LYS A 38 -5.236 -18.496 0.455 1.00 0.00 C ATOM 542 NZ LYS A 38 -4.907 -19.778 1.139 1.00 0.00 N ATOM 0 H LYS A 38 -8.181 -15.760 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 38 -5.963 -16.862 -4.382 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.500 -18.410 -2.431 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.057 -16.743 -2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.693 -16.464 -0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.886 -17.365 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.387 -18.655 0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.684 -19.514 -0.784 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.483 -18.272 -0.300 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.222 -17.676 1.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.968 -19.705 1.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.619 -19.974 1.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.903 -20.551 0.444 1.00 0.00 H new ATOM 556 N PRO A 39 -7.327 -19.007 -4.751 1.00 0.00 N ATOM 557 CA PRO A 39 -8.261 -20.091 -5.182 1.00 0.00 C ATOM 558 C PRO A 39 -8.639 -21.019 -4.030 1.00 0.00 C ATOM 559 O PRO A 39 -8.361 -20.726 -2.867 1.00 0.00 O ATOM 560 CB PRO A 39 -7.478 -20.851 -6.257 1.00 0.00 C ATOM 561 CG PRO A 39 -6.042 -20.568 -5.977 1.00 0.00 C ATOM 562 CD PRO A 39 -5.989 -19.178 -5.351 1.00 0.00 C ATOM 0 HA PRO A 39 -9.207 -19.688 -5.545 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -7.684 -21.920 -6.210 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -7.757 -20.516 -7.256 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -5.624 -21.314 -5.301 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -5.454 -20.603 -6.894 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.202 -19.108 -4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.785 -18.411 -6.098 1.00 0.00 H new ATOM 570 N ARG A 40 -9.274 -22.138 -4.364 1.00 0.00 N ATOM 571 CA ARG A 40 -9.687 -23.104 -3.352 1.00 0.00 C ATOM 572 C ARG A 40 -9.980 -24.457 -3.991 1.00 0.00 C ATOM 573 O ARG A 40 -10.714 -24.539 -4.977 1.00 0.00 O ATOM 574 CB ARG A 40 -10.937 -22.597 -2.633 1.00 0.00 C ATOM 575 CG ARG A 40 -12.094 -22.518 -3.629 1.00 0.00 C ATOM 576 CD ARG A 40 -13.180 -21.591 -3.083 1.00 0.00 C ATOM 577 NE ARG A 40 -14.382 -21.682 -3.904 1.00 0.00 N ATOM 578 CZ ARG A 40 -15.297 -22.621 -3.682 1.00 0.00 C ATOM 579 NH1 ARG A 40 -16.364 -22.680 -4.432 1.00 0.00 N ATOM 580 NH2 ARG A 40 -15.129 -23.483 -2.718 1.00 0.00 N ATOM 0 H ARG A 40 -9.513 -22.397 -5.321 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.875 -23.223 -2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.194 -23.265 -1.811 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -10.748 -21.615 -2.199 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -11.735 -22.148 -4.589 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.505 -23.512 -3.804 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.414 -21.860 -2.053 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -12.817 -20.563 -3.069 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.523 -21.014 -4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -16.495 -22.007 -5.187 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -17.067 -23.400 -4.263 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -14.295 -23.438 -2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -15.832 -24.203 -2.549 1.00 0.00 H new ATOM 594 N LEU A 41 -9.405 -25.511 -3.421 1.00 0.00 N ATOM 595 CA LEU A 41 -9.609 -26.860 -3.938 1.00 0.00 C ATOM 596 C LEU A 41 -10.468 -27.675 -2.977 1.00 0.00 C ATOM 597 O LEU A 41 -9.991 -28.133 -1.938 1.00 0.00 O ATOM 598 CB LEU A 41 -8.260 -27.554 -4.135 1.00 0.00 C ATOM 599 CG LEU A 41 -7.682 -27.172 -5.500 1.00 0.00 C ATOM 600 CD1 LEU A 41 -7.511 -25.654 -5.576 1.00 0.00 C ATOM 601 CD2 LEU A 41 -6.321 -27.848 -5.681 1.00 0.00 C ATOM 0 H LEU A 41 -8.796 -25.458 -2.604 1.00 0.00 H new ATOM 0 HA LEU A 41 -10.123 -26.789 -4.897 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.571 -27.263 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -8.383 -28.635 -4.070 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.361 -27.500 -6.288 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.099 -25.382 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.480 -25.172 -5.444 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.832 -25.325 -4.790 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.907 -27.578 -6.652 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.643 -27.519 -4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.442 -28.930 -5.626 1.00 0.00 H new ATOM 613 N ILE A 42 -11.736 -27.853 -3.332 1.00 0.00 N ATOM 614 CA ILE A 42 -12.655 -28.614 -2.494 1.00 0.00 C ATOM 615 C ILE A 42 -13.639 -29.402 -3.353 1.00 0.00 C ATOM 616 O ILE A 42 -13.496 -29.468 -4.573 1.00 0.00 O ATOM 617 CB ILE A 42 -13.416 -27.670 -1.552 1.00 0.00 C ATOM 618 CG1 ILE A 42 -14.508 -26.903 -2.316 1.00 0.00 C ATOM 619 CG2 ILE A 42 -12.437 -26.671 -0.934 1.00 0.00 C ATOM 620 CD1 ILE A 42 -13.917 -26.252 -3.571 1.00 0.00 C ATOM 0 H ILE A 42 -12.149 -27.483 -4.188 1.00 0.00 H new ATOM 0 HA ILE A 42 -12.075 -29.319 -1.898 1.00 0.00 H new ATOM 0 HB ILE A 42 -13.887 -28.265 -0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -15.313 -27.583 -2.595 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -14.944 -26.139 -1.672 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -12.976 -26.000 -0.265 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.674 -27.209 -0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -11.962 -26.090 -1.725 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -14.700 -25.712 -4.104 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -13.128 -25.557 -3.283 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -13.502 -27.023 -4.220 1.00 0.00 H new ATOM 632 N MET A 43 -14.638 -29.993 -2.703 1.00 0.00 N ATOM 633 CA MET A 43 -15.649 -30.774 -3.410 1.00 0.00 C ATOM 634 C MET A 43 -17.050 -30.301 -3.033 1.00 0.00 C ATOM 635 O MET A 43 -17.312 -29.968 -1.878 1.00 0.00 O ATOM 636 CB MET A 43 -15.501 -32.257 -3.065 1.00 0.00 C ATOM 637 CG MET A 43 -14.067 -32.709 -3.345 1.00 0.00 C ATOM 638 SD MET A 43 -13.203 -32.975 -1.777 1.00 0.00 S ATOM 639 CE MET A 43 -11.606 -33.456 -2.476 1.00 0.00 C ATOM 0 H MET A 43 -14.769 -29.947 -1.693 1.00 0.00 H new ATOM 0 HA MET A 43 -15.505 -30.635 -4.481 1.00 0.00 H new ATOM 0 HB2 MET A 43 -15.747 -32.423 -2.016 1.00 0.00 H new ATOM 0 HB3 MET A 43 -16.201 -32.849 -3.654 1.00 0.00 H new ATOM 0 HG2 MET A 43 -14.072 -33.628 -3.931 1.00 0.00 H new ATOM 0 HG3 MET A 43 -13.546 -31.957 -3.937 1.00 0.00 H new ATOM 0 HE1 MET A 43 -10.905 -33.670 -1.669 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.732 -34.346 -3.093 1.00 0.00 H new ATOM 0 HE3 MET A 43 -11.217 -32.642 -3.088 1.00 0.00 H new ATOM 649 N GLU A 44 -17.944 -30.274 -4.016 1.00 0.00 N ATOM 650 CA GLU A 44 -19.316 -29.840 -3.775 1.00 0.00 C ATOM 651 C GLU A 44 -20.059 -30.861 -2.920 1.00 0.00 C ATOM 652 O GLU A 44 -21.153 -30.591 -2.424 1.00 0.00 O ATOM 653 CB GLU A 44 -20.048 -29.657 -5.107 1.00 0.00 C ATOM 654 CG GLU A 44 -20.905 -28.390 -5.049 1.00 0.00 C ATOM 655 CD GLU A 44 -21.808 -28.312 -6.276 1.00 0.00 C ATOM 656 OE1 GLU A 44 -22.385 -29.327 -6.627 1.00 0.00 O ATOM 657 OE2 GLU A 44 -21.908 -27.238 -6.845 1.00 0.00 O ATOM 0 H GLU A 44 -17.746 -30.545 -4.979 1.00 0.00 H new ATOM 0 HA GLU A 44 -19.288 -28.889 -3.243 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -19.328 -29.585 -5.923 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -20.676 -30.524 -5.311 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -21.510 -28.392 -4.142 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -20.264 -27.510 -5.003 1.00 0.00 H new ATOM 664 N GLY A 45 -19.458 -32.034 -2.752 1.00 0.00 N ATOM 665 CA GLY A 45 -20.071 -33.090 -1.955 1.00 0.00 C ATOM 666 C GLY A 45 -19.938 -34.441 -2.649 1.00 0.00 C ATOM 667 O GLY A 45 -20.032 -35.490 -2.011 1.00 0.00 O ATOM 0 H GLY A 45 -18.553 -32.277 -3.154 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -19.598 -33.132 -0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -21.124 -32.863 -1.791 1.00 0.00 H new ATOM 671 N LEU A 46 -19.722 -34.407 -3.959 1.00 0.00 N ATOM 672 CA LEU A 46 -19.579 -35.634 -4.732 1.00 0.00 C ATOM 673 C LEU A 46 -18.418 -36.470 -4.203 1.00 0.00 C ATOM 674 O LEU A 46 -18.469 -36.981 -3.084 1.00 0.00 O ATOM 675 CB LEU A 46 -19.337 -35.296 -6.206 1.00 0.00 C ATOM 676 CG LEU A 46 -20.624 -34.741 -6.828 1.00 0.00 C ATOM 677 CD1 LEU A 46 -20.969 -33.381 -6.214 1.00 0.00 C ATOM 678 CD2 LEU A 46 -20.425 -34.577 -8.336 1.00 0.00 C ATOM 0 H LEU A 46 -19.643 -33.549 -4.505 1.00 0.00 H new ATOM 0 HA LEU A 46 -20.499 -36.211 -4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -18.534 -34.564 -6.294 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -19.016 -36.187 -6.745 1.00 0.00 H new ATOM 0 HG LEU A 46 -21.440 -35.436 -6.631 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -21.885 -33.000 -6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -21.114 -33.493 -5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -20.154 -32.681 -6.399 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -21.338 -34.183 -8.783 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -19.602 -33.886 -8.521 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -20.193 -35.545 -8.780 1.00 0.00 H new ATOM 690 N GLY A 47 -17.375 -36.606 -5.014 1.00 0.00 N ATOM 691 CA GLY A 47 -16.207 -37.384 -4.616 1.00 0.00 C ATOM 692 C GLY A 47 -15.148 -37.382 -5.713 1.00 0.00 C ATOM 693 O GLY A 47 -14.397 -38.345 -5.865 1.00 0.00 O ATOM 0 H GLY A 47 -17.314 -36.191 -5.944 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.786 -36.971 -3.699 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.506 -38.409 -4.396 1.00 0.00 H new ATOM 697 N LEU A 48 -15.091 -36.294 -6.475 1.00 0.00 N ATOM 698 CA LEU A 48 -14.115 -36.182 -7.552 1.00 0.00 C ATOM 699 C LEU A 48 -13.676 -34.731 -7.729 1.00 0.00 C ATOM 700 O LEU A 48 -12.495 -34.452 -7.939 1.00 0.00 O ATOM 701 CB LEU A 48 -14.715 -36.717 -8.858 1.00 0.00 C ATOM 702 CG LEU A 48 -13.925 -36.177 -10.062 1.00 0.00 C ATOM 703 CD1 LEU A 48 -14.081 -37.141 -11.238 1.00 0.00 C ATOM 704 CD2 LEU A 48 -14.430 -34.786 -10.488 1.00 0.00 C ATOM 0 H LEU A 48 -15.703 -35.485 -6.368 1.00 0.00 H new ATOM 0 HA LEU A 48 -13.239 -36.777 -7.293 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -14.693 -37.807 -8.858 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -15.761 -36.419 -8.936 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.878 -36.090 -9.770 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.523 -36.763 -12.095 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.696 -38.122 -10.958 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -15.135 -37.227 -11.501 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.850 -34.434 -11.341 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -15.482 -34.850 -10.766 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -14.316 -34.088 -9.659 1.00 0.00 H new ATOM 716 N ALA A 49 -14.631 -33.812 -7.642 1.00 0.00 N ATOM 717 CA ALA A 49 -14.329 -32.394 -7.794 1.00 0.00 C ATOM 718 C ALA A 49 -13.543 -31.881 -6.591 1.00 0.00 C ATOM 719 O ALA A 49 -12.407 -32.294 -6.430 1.00 0.00 O ATOM 720 CB ALA A 49 -15.626 -31.597 -7.938 1.00 0.00 C ATOM 0 H ALA A 49 -15.614 -34.021 -7.468 1.00 0.00 H new ATOM 0 HA ALA A 49 -13.723 -32.265 -8.690 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -15.392 -30.538 -8.051 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -16.171 -31.944 -8.816 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -16.241 -31.740 -7.050 1.00 0.00 H new TER 726 ALA A 49