USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 463 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 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 43 SER OG : rot 130:sc= 0.0243 USER MOD Set 2.2: A 47 GLN : amide:sc= 0.0157 K(o=0.04,f=-0.95!) USER MOD Set 3.1: A 15 THR OG1 : rot -124:sc= 0.845 USER MOD Set 3.2: A 21 THR OG1 : rot 180:sc= 0.684 USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0.335 (180deg=0.322) USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00082) USER MOD Single : A 6 SER OG : rot 78:sc= 0.0666 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.319 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.407 X(o=-0.41,f=-0.036) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.00998) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -0.0927 X(o=-0.093,f=-0.012) USER MOD Single : A 55 LYS NZ :NH3+ 166:sc=-0.00426 (180deg=-0.3) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -110:sc= 0.0387 (180deg=-0.0496) USER MOD Single : A 62 HIS : no HE2:sc= -0.0993 X(o=-0.099,f=-0.11) USER MOD Single : A 63 ASN : amide:sc= 0.516 K(o=0.52,f=-4.5!) USER MOD Single : A 64 SER OG : rot -52:sc= 0.0208 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.049 -20.664 5.036 1.00 0.00 N ATOM 2 CA GLY A 1 -1.141 -20.491 3.873 1.00 0.00 C ATOM 3 C GLY A 1 -1.155 -19.080 3.372 1.00 0.00 C ATOM 4 O GLY A 1 -0.158 -18.365 3.434 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.081 -21.668 5.305 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.698 -20.102 5.837 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.005 -20.344 4.781 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.126 -20.767 4.158 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.442 -21.166 3.072 1.00 0.00 H new ATOM 10 N ASP A 2 -2.316 -18.628 2.865 1.00 0.00 N ATOM 11 CA ASP A 2 -2.537 -17.277 2.387 1.00 0.00 C ATOM 12 C ASP A 2 -4.031 -17.039 2.417 1.00 0.00 C ATOM 13 O ASP A 2 -4.725 -16.874 1.415 1.00 0.00 O ATOM 14 CB ASP A 2 -2.046 -17.053 0.939 1.00 0.00 C ATOM 15 CG ASP A 2 -0.547 -16.918 0.910 1.00 0.00 C ATOM 16 OD1 ASP A 2 0.235 -17.744 0.472 1.00 0.00 O ATOM 17 OD2 ASP A 2 -0.129 -15.725 1.430 1.00 0.00 O ATOM 0 H ASP A 2 -3.142 -19.220 2.780 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.976 -16.594 3.025 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.355 -17.888 0.310 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.507 -16.155 0.526 1.00 0.00 H new ATOM 23 N ASP A 3 -4.561 -17.033 3.635 1.00 0.00 N ATOM 24 CA ASP A 3 -5.949 -16.847 3.947 1.00 0.00 C ATOM 25 C ASP A 3 -5.973 -16.225 5.323 1.00 0.00 C ATOM 26 O ASP A 3 -6.375 -16.825 6.313 1.00 0.00 O ATOM 27 CB ASP A 3 -6.745 -18.174 3.850 1.00 0.00 C ATOM 28 CG ASP A 3 -6.135 -19.340 4.621 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.988 -19.744 4.543 1.00 0.00 O ATOM 30 OD2 ASP A 3 -7.041 -19.947 5.450 1.00 0.00 O ATOM 0 H ASP A 3 -3.990 -17.167 4.470 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.447 -16.195 3.230 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.757 -18.003 4.217 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.830 -18.455 2.800 1.00 0.00 H new ATOM 36 N VAL A 4 -5.429 -15.010 5.390 1.00 0.00 N ATOM 37 CA VAL A 4 -5.066 -14.321 6.601 1.00 0.00 C ATOM 38 C VAL A 4 -5.259 -12.841 6.364 1.00 0.00 C ATOM 39 O VAL A 4 -5.107 -12.347 5.247 1.00 0.00 O ATOM 40 CB VAL A 4 -3.631 -14.678 6.995 1.00 0.00 C ATOM 41 CG1 VAL A 4 -2.608 -14.383 5.877 1.00 0.00 C ATOM 42 CG2 VAL A 4 -3.194 -14.023 8.316 1.00 0.00 C ATOM 0 H VAL A 4 -5.225 -14.464 4.553 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.696 -14.623 7.437 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.643 -15.757 7.151 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.609 -14.657 6.216 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.862 -14.963 4.990 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.630 -13.321 5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.168 -14.313 8.544 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.253 -12.939 8.221 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.851 -14.353 9.121 1.00 0.00 H new ATOM 52 N LYS A 5 -5.599 -12.074 7.412 1.00 0.00 N ATOM 53 CA LYS A 5 -5.763 -10.635 7.363 1.00 0.00 C ATOM 54 C LYS A 5 -4.458 -9.910 7.604 1.00 0.00 C ATOM 55 O LYS A 5 -4.345 -8.928 8.335 1.00 0.00 O ATOM 56 CB LYS A 5 -6.849 -10.175 8.350 1.00 0.00 C ATOM 57 CG LYS A 5 -8.263 -10.600 7.928 1.00 0.00 C ATOM 58 CD LYS A 5 -8.750 -9.876 6.659 1.00 0.00 C ATOM 59 CE LYS A 5 -8.773 -10.716 5.373 1.00 0.00 C ATOM 60 NZ LYS A 5 -9.823 -11.753 5.435 1.00 0.00 N ATOM 0 H LYS A 5 -5.770 -12.462 8.340 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.089 -10.376 6.356 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.632 -10.584 9.337 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.814 -9.089 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.278 -11.676 7.755 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.957 -10.399 8.744 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.757 -9.500 6.842 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.112 -9.008 6.492 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.948 -10.068 4.514 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.801 -11.186 5.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.570 -12.542 4.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.909 -12.102 6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.731 -11.346 5.132 1.00 0.00 H new ATOM 74 N SER A 6 -3.430 -10.404 6.916 1.00 0.00 N ATOM 75 CA SER A 6 -2.142 -9.769 6.692 1.00 0.00 C ATOM 76 C SER A 6 -2.243 -8.413 6.005 1.00 0.00 C ATOM 77 O SER A 6 -3.302 -7.953 5.580 1.00 0.00 O ATOM 78 CB SER A 6 -1.180 -10.700 5.890 1.00 0.00 C ATOM 79 OG SER A 6 -1.672 -11.000 4.577 1.00 0.00 O ATOM 0 H SER A 6 -3.483 -11.321 6.472 1.00 0.00 H new ATOM 0 HA SER A 6 -1.730 -9.593 7.686 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.203 -10.223 5.808 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.036 -11.629 6.441 1.00 0.00 H new ATOM 0 HG SER A 6 -1.515 -10.234 3.986 1.00 0.00 H new ATOM 85 N ALA A 7 -1.109 -7.718 5.833 1.00 0.00 N ATOM 86 CA ALA A 7 -1.024 -6.621 4.905 1.00 0.00 C ATOM 87 C ALA A 7 -1.173 -7.089 3.458 1.00 0.00 C ATOM 88 O ALA A 7 -0.917 -8.240 3.103 1.00 0.00 O ATOM 89 CB ALA A 7 0.324 -5.882 5.074 1.00 0.00 C ATOM 0 H ALA A 7 -0.243 -7.911 6.336 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.847 -5.941 5.127 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.376 -5.054 4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.402 -5.496 6.090 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.145 -6.574 4.884 1.00 0.00 H new ATOM 95 N CYS A 8 -1.612 -6.170 2.593 1.00 0.00 N ATOM 96 CA CYS A 8 -1.724 -6.394 1.168 1.00 0.00 C ATOM 97 C CYS A 8 -0.936 -5.330 0.444 1.00 0.00 C ATOM 98 O CYS A 8 -0.851 -4.188 0.900 1.00 0.00 O ATOM 99 CB CYS A 8 -3.188 -6.286 0.692 1.00 0.00 C ATOM 100 SG CYS A 8 -4.186 -7.716 1.176 1.00 0.00 S ATOM 0 H CYS A 8 -1.902 -5.235 2.880 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.348 -7.395 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.634 -5.381 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.207 -6.185 -0.393 1.00 0.00 H new ATOM 105 N CYS A 9 -0.364 -5.640 -0.730 1.00 0.00 N ATOM 106 CA CYS A 9 0.197 -4.627 -1.595 1.00 0.00 C ATOM 107 C CYS A 9 -0.002 -5.073 -3.039 1.00 0.00 C ATOM 108 O CYS A 9 0.800 -5.825 -3.580 1.00 0.00 O ATOM 109 CB CYS A 9 1.696 -4.452 -1.280 1.00 0.00 C ATOM 110 SG CYS A 9 2.443 -2.939 -1.955 1.00 0.00 S ATOM 0 H CYS A 9 -0.285 -6.591 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.297 -3.668 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.829 -4.455 -0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.238 -5.314 -1.670 1.00 0.00 H new ATOM 115 N ASP A 10 -1.098 -4.663 -3.714 1.00 0.00 N ATOM 116 CA ASP A 10 -1.340 -5.035 -5.101 1.00 0.00 C ATOM 117 C ASP A 10 -0.562 -4.136 -6.044 1.00 0.00 C ATOM 118 O ASP A 10 0.485 -4.498 -6.572 1.00 0.00 O ATOM 119 CB ASP A 10 -2.858 -5.097 -5.462 1.00 0.00 C ATOM 120 CG ASP A 10 -3.761 -4.122 -4.728 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.080 -4.194 -3.555 1.00 0.00 O ATOM 122 OD2 ASP A 10 -4.188 -3.098 -5.518 1.00 0.00 O ATOM 0 H ASP A 10 -1.824 -4.073 -3.308 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.971 -6.053 -5.227 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.963 -4.922 -6.533 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.216 -6.108 -5.268 1.00 0.00 H new ATOM 128 N THR A 11 -1.041 -2.904 -6.232 1.00 0.00 N ATOM 129 CA THR A 11 -0.329 -1.892 -6.995 1.00 0.00 C ATOM 130 C THR A 11 0.741 -1.273 -6.130 1.00 0.00 C ATOM 131 O THR A 11 0.498 -0.859 -4.991 1.00 0.00 O ATOM 132 CB THR A 11 -1.248 -0.788 -7.481 1.00 0.00 C ATOM 133 OG1 THR A 11 -2.382 -1.378 -8.098 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.588 0.083 -8.550 1.00 0.00 C ATOM 0 H THR A 11 -1.935 -2.586 -5.857 1.00 0.00 H new ATOM 0 HA THR A 11 0.103 -2.387 -7.865 1.00 0.00 H new ATOM 0 HB THR A 11 -1.502 -0.177 -6.615 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.985 -0.674 -8.415 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.284 0.860 -8.867 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.309 0.546 -8.139 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.318 -0.534 -9.407 1.00 0.00 H new ATOM 142 N CYS A 12 1.969 -1.213 -6.655 1.00 0.00 N ATOM 143 CA CYS A 12 3.153 -0.966 -5.880 1.00 0.00 C ATOM 144 C CYS A 12 4.217 -0.428 -6.793 1.00 0.00 C ATOM 145 O CYS A 12 4.220 -0.651 -8.001 1.00 0.00 O ATOM 146 CB CYS A 12 3.663 -2.279 -5.235 1.00 0.00 C ATOM 147 SG CYS A 12 5.010 -2.057 -4.016 1.00 0.00 S ATOM 0 H CYS A 12 2.154 -1.339 -7.650 1.00 0.00 H new ATOM 0 HA CYS A 12 2.922 -0.251 -5.090 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.826 -2.777 -4.745 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.012 -2.945 -6.025 1.00 0.00 H new ATOM 152 N LEU A 13 5.135 0.348 -6.217 1.00 0.00 N ATOM 153 CA LEU A 13 6.067 1.113 -6.983 1.00 0.00 C ATOM 154 C LEU A 13 7.278 1.358 -6.121 1.00 0.00 C ATOM 155 O LEU A 13 7.214 1.401 -4.890 1.00 0.00 O ATOM 156 CB LEU A 13 5.373 2.430 -7.407 1.00 0.00 C ATOM 157 CG LEU A 13 6.176 3.334 -8.362 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.278 3.831 -9.500 1.00 0.00 C ATOM 159 CD2 LEU A 13 6.857 4.516 -7.656 1.00 0.00 C ATOM 0 H LEU A 13 5.238 0.451 -5.207 1.00 0.00 H new ATOM 0 HA LEU A 13 6.389 0.595 -7.887 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.425 2.182 -7.884 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.138 3.001 -6.508 1.00 0.00 H new ATOM 0 HG LEU A 13 6.979 2.720 -8.770 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.857 4.469 -10.168 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.891 2.978 -10.057 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.446 4.400 -9.085 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.405 5.110 -8.388 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.101 5.138 -7.176 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.549 4.140 -6.903 1.00 0.00 H new ATOM 171 N CYS A 14 8.433 1.491 -6.777 1.00 0.00 N ATOM 172 CA CYS A 14 9.716 1.503 -6.141 1.00 0.00 C ATOM 173 C CYS A 14 10.600 2.434 -6.913 1.00 0.00 C ATOM 174 O CYS A 14 10.505 2.571 -8.134 1.00 0.00 O ATOM 175 CB CYS A 14 10.366 0.095 -6.157 1.00 0.00 C ATOM 176 SG CYS A 14 10.863 -0.546 -4.533 1.00 0.00 S ATOM 0 H CYS A 14 8.484 1.595 -7.790 1.00 0.00 H new ATOM 0 HA CYS A 14 9.595 1.818 -5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.664 -0.607 -6.607 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.244 0.125 -6.802 1.00 0.00 H new ATOM 181 N THR A 15 11.484 3.129 -6.198 1.00 0.00 N ATOM 182 CA THR A 15 12.339 4.141 -6.805 1.00 0.00 C ATOM 183 C THR A 15 13.531 3.565 -7.537 1.00 0.00 C ATOM 184 O THR A 15 14.043 2.488 -7.241 1.00 0.00 O ATOM 185 CB THR A 15 12.850 5.183 -5.816 1.00 0.00 C ATOM 186 OG1 THR A 15 13.537 4.599 -4.717 1.00 0.00 O ATOM 187 CG2 THR A 15 11.643 5.944 -5.250 1.00 0.00 C ATOM 0 H THR A 15 11.625 3.007 -5.195 1.00 0.00 H new ATOM 0 HA THR A 15 11.677 4.625 -7.523 1.00 0.00 H new ATOM 0 HB THR A 15 13.543 5.832 -6.351 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.121 4.891 -3.879 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.987 6.695 -4.539 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.107 6.433 -6.064 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.977 5.245 -4.745 1.00 0.00 H new ATOM 195 N ARG A 16 14.037 4.302 -8.536 1.00 0.00 N ATOM 196 CA ARG A 16 15.361 4.094 -9.063 1.00 0.00 C ATOM 197 C ARG A 16 16.344 4.799 -8.150 1.00 0.00 C ATOM 198 O ARG A 16 16.424 6.027 -8.110 1.00 0.00 O ATOM 199 CB ARG A 16 15.539 4.628 -10.494 1.00 0.00 C ATOM 200 CG ARG A 16 14.739 3.851 -11.540 1.00 0.00 C ATOM 201 CD ARG A 16 15.015 4.356 -12.961 1.00 0.00 C ATOM 202 NE ARG A 16 14.063 3.675 -13.890 1.00 0.00 N ATOM 203 CZ ARG A 16 12.772 4.090 -14.061 1.00 0.00 C ATOM 204 NH1 ARG A 16 12.326 5.255 -13.511 1.00 0.00 N ATOM 205 NH2 ARG A 16 11.921 3.324 -14.801 1.00 0.00 N ATOM 0 H ARG A 16 13.525 5.057 -8.991 1.00 0.00 H new ATOM 0 HA ARG A 16 15.535 3.019 -9.105 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.238 5.675 -10.522 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.596 4.593 -10.757 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.990 2.792 -11.476 1.00 0.00 H new ATOM 0 HG3 ARG A 16 13.675 3.940 -11.323 1.00 0.00 H new ATOM 0 HD2 ARG A 16 14.888 5.437 -13.012 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.045 4.142 -13.247 1.00 0.00 H new ATOM 0 HE ARG A 16 14.390 2.866 -14.419 1.00 0.00 H new ATOM 0 HH11 ARG A 16 12.960 5.834 -12.960 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.359 5.547 -13.650 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.251 2.454 -15.219 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.955 3.621 -14.937 1.00 0.00 H new ATOM 219 N SER A 17 17.098 4.024 -7.366 1.00 0.00 N ATOM 220 CA SER A 17 17.874 4.542 -6.268 1.00 0.00 C ATOM 221 C SER A 17 18.652 3.398 -5.671 1.00 0.00 C ATOM 222 O SER A 17 18.880 2.371 -6.308 1.00 0.00 O ATOM 223 CB SER A 17 17.003 5.207 -5.157 1.00 0.00 C ATOM 224 OG SER A 17 17.788 6.046 -4.298 1.00 0.00 O ATOM 0 H SER A 17 17.179 3.014 -7.487 1.00 0.00 H new ATOM 0 HA SER A 17 18.528 5.322 -6.658 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.212 5.798 -5.619 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.517 4.433 -4.564 1.00 0.00 H new ATOM 0 HG SER A 17 17.210 6.447 -3.616 1.00 0.00 H new ATOM 230 N GLN A 18 19.113 3.565 -4.438 1.00 0.00 N ATOM 231 CA GLN A 18 20.083 2.716 -3.813 1.00 0.00 C ATOM 232 C GLN A 18 19.923 2.832 -2.300 1.00 0.00 C ATOM 233 O GLN A 18 20.280 3.866 -1.726 1.00 0.00 O ATOM 234 CB GLN A 18 21.482 3.220 -4.224 1.00 0.00 C ATOM 235 CG GLN A 18 22.657 2.435 -3.614 1.00 0.00 C ATOM 236 CD GLN A 18 23.969 3.070 -4.047 1.00 0.00 C ATOM 237 OE1 GLN A 18 24.524 3.924 -3.349 1.00 0.00 O ATOM 238 NE2 GLN A 18 24.467 2.708 -5.244 1.00 0.00 N ATOM 0 H GLN A 18 18.802 4.327 -3.835 1.00 0.00 H new ATOM 0 HA GLN A 18 19.953 1.677 -4.115 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.562 3.180 -5.310 1.00 0.00 H new ATOM 0 HB3 GLN A 18 21.575 4.267 -3.936 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.582 2.434 -2.527 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.620 1.395 -3.937 1.00 0.00 H new ATOM 0 HE21 GLN A 18 23.990 2.000 -5.802 1.00 0.00 H new ATOM 0 HE22 GLN A 18 25.322 3.142 -5.593 1.00 0.00 H new ATOM 247 N PRO A 19 19.379 1.841 -1.602 1.00 0.00 N ATOM 248 CA PRO A 19 18.512 0.793 -2.143 1.00 0.00 C ATOM 249 C PRO A 19 17.188 1.375 -2.640 1.00 0.00 C ATOM 250 O PRO A 19 16.872 2.505 -2.261 1.00 0.00 O ATOM 251 CB PRO A 19 18.314 -0.127 -0.926 1.00 0.00 C ATOM 252 CG PRO A 19 18.319 0.830 0.265 1.00 0.00 C ATOM 253 CD PRO A 19 19.355 1.879 -0.136 1.00 0.00 C ATOM 0 HA PRO A 19 18.928 0.277 -3.008 1.00 0.00 H new ATOM 0 HB2 PRO A 19 17.376 -0.679 -0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.113 -0.865 -0.849 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.337 1.275 0.428 1.00 0.00 H new ATOM 0 HG3 PRO A 19 18.597 0.322 1.189 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.078 2.868 0.230 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.335 1.647 0.282 1.00 0.00 H new ATOM 261 N PRO A 20 16.402 0.714 -3.474 1.00 0.00 N ATOM 262 CA PRO A 20 15.116 1.233 -3.922 1.00 0.00 C ATOM 263 C PRO A 20 14.109 1.271 -2.787 1.00 0.00 C ATOM 264 O PRO A 20 13.819 0.252 -2.160 1.00 0.00 O ATOM 265 CB PRO A 20 14.715 0.267 -5.046 1.00 0.00 C ATOM 266 CG PRO A 20 15.411 -1.047 -4.699 1.00 0.00 C ATOM 267 CD PRO A 20 16.724 -0.580 -4.078 1.00 0.00 C ATOM 0 HA PRO A 20 15.161 2.265 -4.269 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.633 0.141 -5.092 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.035 0.639 -6.020 1.00 0.00 H new ATOM 0 HG2 PRO A 20 14.823 -1.644 -4.002 1.00 0.00 H new ATOM 0 HG3 PRO A 20 15.578 -1.662 -5.583 1.00 0.00 H new ATOM 0 HD2 PRO A 20 17.084 -1.288 -3.332 1.00 0.00 H new ATOM 0 HD3 PRO A 20 17.507 -0.483 -4.830 1.00 0.00 H new ATOM 275 N THR A 21 13.575 2.457 -2.487 1.00 0.00 N ATOM 276 CA THR A 21 12.505 2.683 -1.525 1.00 0.00 C ATOM 277 C THR A 21 11.191 2.349 -2.164 1.00 0.00 C ATOM 278 O THR A 21 11.037 2.465 -3.378 1.00 0.00 O ATOM 279 CB THR A 21 12.425 4.112 -1.004 1.00 0.00 C ATOM 280 OG1 THR A 21 12.788 5.069 -1.992 1.00 0.00 O ATOM 281 CG2 THR A 21 13.408 4.248 0.158 1.00 0.00 C ATOM 0 H THR A 21 13.893 3.320 -2.929 1.00 0.00 H new ATOM 0 HA THR A 21 12.728 2.042 -0.672 1.00 0.00 H new ATOM 0 HB THR A 21 11.394 4.303 -0.705 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.721 5.971 -1.614 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.370 5.264 0.550 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.139 3.545 0.946 1.00 0.00 H new ATOM 0 HG23 THR A 21 14.417 4.032 -0.192 1.00 0.00 H new ATOM 289 N CYS A 22 10.199 1.903 -1.374 1.00 0.00 N ATOM 290 CA CYS A 22 9.049 1.249 -1.966 1.00 0.00 C ATOM 291 C CYS A 22 7.795 1.555 -1.199 1.00 0.00 C ATOM 292 O CYS A 22 7.790 1.958 -0.032 1.00 0.00 O ATOM 293 CB CYS A 22 9.223 -0.295 -2.005 1.00 0.00 C ATOM 294 SG CYS A 22 9.119 -1.057 -3.646 1.00 0.00 S ATOM 0 H CYS A 22 10.179 1.985 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 22 8.969 1.634 -2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.191 -0.544 -1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.462 -0.744 -1.367 1.00 0.00 H new ATOM 299 N ARG A 23 6.656 1.333 -1.862 1.00 0.00 N ATOM 300 CA ARG A 23 5.454 2.043 -1.524 1.00 0.00 C ATOM 301 C ARG A 23 4.326 1.482 -2.357 1.00 0.00 C ATOM 302 O ARG A 23 4.408 1.308 -3.571 1.00 0.00 O ATOM 303 CB ARG A 23 5.622 3.546 -1.861 1.00 0.00 C ATOM 304 CG ARG A 23 4.530 4.495 -1.353 1.00 0.00 C ATOM 305 CD ARG A 23 4.802 5.934 -1.805 1.00 0.00 C ATOM 306 NE ARG A 23 3.687 6.795 -1.316 1.00 0.00 N ATOM 307 CZ ARG A 23 3.442 8.053 -1.787 1.00 0.00 C ATOM 308 NH1 ARG A 23 4.242 8.633 -2.726 1.00 0.00 N ATOM 309 NH2 ARG A 23 2.358 8.711 -1.289 1.00 0.00 N ATOM 0 H ARG A 23 6.558 0.668 -2.629 1.00 0.00 H new ATOM 0 HA ARG A 23 5.244 1.933 -0.460 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.577 3.880 -1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.682 3.646 -2.945 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.558 4.170 -1.725 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.484 4.454 -0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.755 6.284 -1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.873 5.984 -2.892 1.00 0.00 H new ATOM 0 HE ARG A 23 3.074 6.424 -0.590 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.047 8.126 -3.094 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.036 9.574 -3.060 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.765 8.262 -0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.139 9.653 -1.614 1.00 0.00 H new ATOM 323 N CYS A 24 3.228 1.124 -1.680 1.00 0.00 N ATOM 324 CA CYS A 24 1.993 0.703 -2.305 1.00 0.00 C ATOM 325 C CYS A 24 1.213 1.959 -2.634 1.00 0.00 C ATOM 326 O CYS A 24 1.443 3.008 -2.040 1.00 0.00 O ATOM 327 CB CYS A 24 1.147 -0.202 -1.359 1.00 0.00 C ATOM 328 SG CYS A 24 2.117 -1.515 -0.546 1.00 0.00 S ATOM 0 H CYS A 24 3.185 1.123 -0.661 1.00 0.00 H new ATOM 0 HA CYS A 24 2.215 0.117 -3.197 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.681 0.420 -0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.341 -0.659 -1.932 1.00 0.00 H new ATOM 333 N VAL A 25 0.197 1.894 -3.499 1.00 0.00 N ATOM 334 CA VAL A 25 -0.199 3.041 -4.312 1.00 0.00 C ATOM 335 C VAL A 25 -1.428 2.572 -5.088 1.00 0.00 C ATOM 336 O VAL A 25 -1.730 2.889 -6.234 1.00 0.00 O ATOM 337 CB VAL A 25 0.851 3.458 -5.375 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.131 4.103 -4.805 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.287 2.246 -6.212 1.00 0.00 C ATOM 0 H VAL A 25 -0.365 1.057 -3.652 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.348 3.895 -3.652 1.00 0.00 H new ATOM 0 HB VAL A 25 0.338 4.210 -5.974 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.804 4.360 -5.623 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.869 5.006 -4.253 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.626 3.399 -4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.024 2.560 -6.951 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.727 1.492 -5.559 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.420 1.824 -6.720 1.00 0.00 H new ATOM 349 N ASP A 26 -2.254 1.840 -4.325 1.00 0.00 N ATOM 350 CA ASP A 26 -3.675 1.695 -4.473 1.00 0.00 C ATOM 351 C ASP A 26 -4.184 2.176 -3.130 1.00 0.00 C ATOM 352 O ASP A 26 -3.584 1.873 -2.100 1.00 0.00 O ATOM 353 CB ASP A 26 -4.015 0.217 -4.770 1.00 0.00 C ATOM 354 CG ASP A 26 -5.485 -0.153 -4.758 1.00 0.00 C ATOM 355 OD1 ASP A 26 -5.899 -1.265 -4.509 1.00 0.00 O ATOM 356 OD2 ASP A 26 -6.327 0.874 -5.069 1.00 0.00 O ATOM 0 H ASP A 26 -1.900 1.301 -3.535 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.123 2.251 -5.297 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.607 -0.037 -5.748 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.500 -0.406 -4.038 1.00 0.00 H new ATOM 362 N VAL A 27 -5.265 2.964 -3.116 1.00 0.00 N ATOM 363 CA VAL A 27 -5.862 3.455 -1.894 1.00 0.00 C ATOM 364 C VAL A 27 -6.842 2.464 -1.327 1.00 0.00 C ATOM 365 O VAL A 27 -7.571 1.780 -2.043 1.00 0.00 O ATOM 366 CB VAL A 27 -6.496 4.827 -2.028 1.00 0.00 C ATOM 367 CG1 VAL A 27 -5.522 5.742 -2.780 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.860 4.783 -2.731 1.00 0.00 C ATOM 0 H VAL A 27 -5.744 3.274 -3.962 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.036 3.573 -1.193 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.687 5.218 -1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.962 6.734 -2.885 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.589 5.817 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.322 5.327 -3.768 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.267 5.792 -2.799 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.740 4.372 -3.733 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.543 4.154 -2.160 1.00 0.00 H new ATOM 378 N ARG A 28 -6.828 2.323 0.003 1.00 0.00 N ATOM 379 CA ARG A 28 -7.650 1.337 0.670 1.00 0.00 C ATOM 380 C ARG A 28 -8.589 2.033 1.618 1.00 0.00 C ATOM 381 O ARG A 28 -8.400 3.192 1.973 1.00 0.00 O ATOM 382 CB ARG A 28 -6.797 0.333 1.479 1.00 0.00 C ATOM 383 CG ARG A 28 -6.158 -0.798 0.655 1.00 0.00 C ATOM 384 CD ARG A 28 -5.123 -0.325 -0.368 1.00 0.00 C ATOM 385 NE ARG A 28 -4.475 -1.509 -0.997 1.00 0.00 N ATOM 386 CZ ARG A 28 -3.367 -2.110 -0.477 1.00 0.00 C ATOM 387 NH1 ARG A 28 -2.733 -1.618 0.625 1.00 0.00 N ATOM 388 NH2 ARG A 28 -2.900 -3.238 -1.076 1.00 0.00 N ATOM 0 H ARG A 28 -6.252 2.885 0.629 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.199 0.790 -0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.005 0.882 1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.424 -0.112 2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.682 -1.504 1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.946 -1.341 0.133 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.603 0.289 -1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.373 0.299 0.118 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.878 -1.887 -1.855 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.086 -0.778 1.084 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.906 -2.090 0.991 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.377 -3.615 -1.895 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.073 -3.707 -0.706 1.00 0.00 H new ATOM 402 N GLU A 29 -9.623 1.299 2.067 1.00 0.00 N ATOM 403 CA GLU A 29 -10.548 1.649 3.126 1.00 0.00 C ATOM 404 C GLU A 29 -9.945 2.070 4.449 1.00 0.00 C ATOM 405 O GLU A 29 -10.530 2.834 5.214 1.00 0.00 O ATOM 406 CB GLU A 29 -11.488 0.468 3.371 1.00 0.00 C ATOM 407 CG GLU A 29 -12.571 0.374 2.282 1.00 0.00 C ATOM 408 CD GLU A 29 -13.356 -0.909 2.433 1.00 0.00 C ATOM 409 OE1 GLU A 29 -13.085 -1.964 1.893 1.00 0.00 O ATOM 410 OE2 GLU A 29 -14.400 -0.779 3.296 1.00 0.00 O ATOM 0 H GLU A 29 -9.837 0.387 1.663 1.00 0.00 H new ATOM 0 HA GLU A 29 -11.059 2.539 2.759 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.913 -0.458 3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.961 0.574 4.347 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.242 1.230 2.352 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.109 0.412 1.296 1.00 0.00 H new ATOM 418 N SER A 30 -8.743 1.564 4.723 1.00 0.00 N ATOM 419 CA SER A 30 -8.110 1.665 6.022 1.00 0.00 C ATOM 420 C SER A 30 -6.617 1.539 5.909 1.00 0.00 C ATOM 421 O SER A 30 -6.046 1.229 4.861 1.00 0.00 O ATOM 422 CB SER A 30 -8.557 0.532 6.999 1.00 0.00 C ATOM 423 OG SER A 30 -9.914 0.692 7.407 1.00 0.00 O ATOM 0 H SER A 30 -8.180 1.067 4.033 1.00 0.00 H new ATOM 0 HA SER A 30 -8.410 2.640 6.406 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.435 -0.436 6.514 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.911 0.532 7.877 1.00 0.00 H new ATOM 0 HG SER A 30 -10.160 -0.035 8.016 1.00 0.00 H new ATOM 429 N CYS A 31 -5.939 1.762 7.041 1.00 0.00 N ATOM 430 CA CYS A 31 -4.527 1.534 7.209 1.00 0.00 C ATOM 431 C CYS A 31 -4.241 0.083 7.597 1.00 0.00 C ATOM 432 O CYS A 31 -5.108 -0.652 8.062 1.00 0.00 O ATOM 433 CB CYS A 31 -4.003 2.468 8.326 1.00 0.00 C ATOM 434 SG CYS A 31 -2.222 2.801 8.263 1.00 0.00 S ATOM 0 H CYS A 31 -6.388 2.118 7.885 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.026 1.740 6.263 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.538 3.416 8.269 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.242 2.025 9.293 1.00 0.00 H new ATOM 439 N HIS A 32 -2.983 -0.355 7.432 1.00 0.00 N ATOM 440 CA HIS A 32 -2.468 -1.531 8.089 1.00 0.00 C ATOM 441 C HIS A 32 -1.196 -1.105 8.763 1.00 0.00 C ATOM 442 O HIS A 32 -0.501 -0.213 8.280 1.00 0.00 O ATOM 443 CB HIS A 32 -2.149 -2.703 7.133 1.00 0.00 C ATOM 444 CG HIS A 32 -1.846 -4.018 7.810 1.00 0.00 C ATOM 445 ND1 HIS A 32 -2.839 -4.937 7.962 1.00 0.00 N ATOM 446 CD2 HIS A 32 -0.728 -4.544 8.375 1.00 0.00 C ATOM 447 CE1 HIS A 32 -2.353 -5.983 8.601 1.00 0.00 C ATOM 448 NE2 HIS A 32 -1.071 -5.775 8.864 1.00 0.00 N ATOM 0 H HIS A 32 -2.303 0.111 6.832 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.230 -1.904 8.773 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.996 -2.845 6.462 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.295 -2.425 6.515 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.245 -4.079 8.428 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.911 -6.868 8.868 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.447 -6.421 9.348 1.00 0.00 H new ATOM 457 N SER A 33 -0.846 -1.784 9.858 1.00 0.00 N ATOM 458 CA SER A 33 0.243 -1.478 10.781 1.00 0.00 C ATOM 459 C SER A 33 1.654 -1.498 10.204 1.00 0.00 C ATOM 460 O SER A 33 2.638 -1.287 10.902 1.00 0.00 O ATOM 461 CB SER A 33 0.246 -2.471 11.970 1.00 0.00 C ATOM 462 OG SER A 33 -1.043 -2.525 12.585 1.00 0.00 O ATOM 0 H SER A 33 -1.355 -2.622 10.141 1.00 0.00 H new ATOM 0 HA SER A 33 0.027 -0.450 11.071 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.530 -3.464 11.621 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.992 -2.166 12.704 1.00 0.00 H new ATOM 0 HG SER A 33 -1.022 -3.158 13.333 1.00 0.00 H new ATOM 468 N ALA A 34 1.795 -1.735 8.890 1.00 0.00 N ATOM 469 CA ALA A 34 3.029 -1.694 8.146 1.00 0.00 C ATOM 470 C ALA A 34 3.378 -0.295 7.641 1.00 0.00 C ATOM 471 O ALA A 34 4.479 -0.042 7.149 1.00 0.00 O ATOM 472 CB ALA A 34 2.889 -2.640 6.934 1.00 0.00 C ATOM 0 H ALA A 34 0.997 -1.972 8.301 1.00 0.00 H new ATOM 0 HA ALA A 34 3.832 -2.001 8.816 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.812 -2.627 6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.695 -3.654 7.284 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.061 -2.308 6.307 1.00 0.00 H new ATOM 478 N CYS A 35 2.412 0.636 7.717 1.00 0.00 N ATOM 479 CA CYS A 35 2.543 1.999 7.249 1.00 0.00 C ATOM 480 C CYS A 35 2.760 2.959 8.407 1.00 0.00 C ATOM 481 O CYS A 35 2.162 2.821 9.469 1.00 0.00 O ATOM 482 CB CYS A 35 1.264 2.427 6.489 1.00 0.00 C ATOM 483 SG CYS A 35 1.376 4.100 5.774 1.00 0.00 S ATOM 0 H CYS A 35 1.496 0.440 8.121 1.00 0.00 H new ATOM 0 HA CYS A 35 3.407 2.037 6.585 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.067 1.711 5.691 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.414 2.387 7.170 1.00 0.00 H new ATOM 488 N ASP A 36 3.597 3.995 8.213 1.00 0.00 N ATOM 489 CA ASP A 36 3.844 5.003 9.224 1.00 0.00 C ATOM 490 C ASP A 36 2.811 6.131 9.197 1.00 0.00 C ATOM 491 O ASP A 36 2.293 6.526 10.237 1.00 0.00 O ATOM 492 CB ASP A 36 5.283 5.543 9.036 1.00 0.00 C ATOM 493 CG ASP A 36 5.708 6.411 10.201 1.00 0.00 C ATOM 494 OD1 ASP A 36 6.085 6.023 11.290 1.00 0.00 O ATOM 495 OD2 ASP A 36 5.567 7.731 9.908 1.00 0.00 O ATOM 0 H ASP A 36 4.114 4.144 7.346 1.00 0.00 H new ATOM 0 HA ASP A 36 3.746 4.544 10.208 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.975 4.707 8.932 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.338 6.119 8.113 1.00 0.00 H new ATOM 501 N LYS A 37 2.515 6.689 8.007 1.00 0.00 N ATOM 502 CA LYS A 37 1.651 7.836 7.851 1.00 0.00 C ATOM 503 C LYS A 37 0.533 7.522 6.874 1.00 0.00 C ATOM 504 O LYS A 37 0.657 7.682 5.657 1.00 0.00 O ATOM 505 CB LYS A 37 2.462 9.048 7.349 1.00 0.00 C ATOM 506 CG LYS A 37 1.701 10.376 7.443 1.00 0.00 C ATOM 507 CD LYS A 37 1.686 10.947 8.870 1.00 0.00 C ATOM 508 CE LYS A 37 1.052 12.338 8.984 1.00 0.00 C ATOM 509 NZ LYS A 37 -0.410 12.265 8.785 1.00 0.00 N ATOM 0 H LYS A 37 2.884 6.337 7.124 1.00 0.00 H new ATOM 0 HA LYS A 37 1.215 8.078 8.820 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.382 9.124 7.928 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.751 8.877 6.312 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.158 11.101 6.770 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.676 10.228 7.104 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.144 10.259 9.519 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.710 10.995 9.241 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.270 12.763 9.964 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.492 13.005 8.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.867 13.060 9.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.625 12.315 7.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.768 11.368 9.171 1.00 0.00 H new ATOM 523 N CYS A 38 -0.593 7.022 7.398 1.00 0.00 N ATOM 524 CA CYS A 38 -1.806 6.785 6.655 1.00 0.00 C ATOM 525 C CYS A 38 -2.682 8.013 6.599 1.00 0.00 C ATOM 526 O CYS A 38 -3.262 8.427 7.599 1.00 0.00 O ATOM 527 CB CYS A 38 -2.578 5.630 7.317 1.00 0.00 C ATOM 528 SG CYS A 38 -2.061 4.018 6.660 1.00 0.00 S ATOM 0 H CYS A 38 -0.672 6.768 8.383 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.534 6.529 5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.416 5.653 8.395 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.647 5.765 7.153 1.00 0.00 H new ATOM 533 N VAL A 39 -2.825 8.626 5.415 1.00 0.00 N ATOM 534 CA VAL A 39 -3.672 9.774 5.226 1.00 0.00 C ATOM 535 C VAL A 39 -4.878 9.325 4.433 1.00 0.00 C ATOM 536 O VAL A 39 -4.795 9.036 3.235 1.00 0.00 O ATOM 537 CB VAL A 39 -2.908 10.812 4.454 1.00 0.00 C ATOM 538 CG1 VAL A 39 -3.761 12.051 4.198 1.00 0.00 C ATOM 539 CG2 VAL A 39 -1.672 11.215 5.267 1.00 0.00 C ATOM 0 H VAL A 39 -2.346 8.324 4.567 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.987 10.198 6.179 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.621 10.390 3.491 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.180 12.783 3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.644 11.772 3.624 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.069 12.484 5.150 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.106 11.969 4.719 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.986 11.624 6.228 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.044 10.340 5.433 1.00 0.00 H new ATOM 549 N CYS A 40 -6.028 9.180 5.103 1.00 0.00 N ATOM 550 CA CYS A 40 -7.274 8.835 4.483 1.00 0.00 C ATOM 551 C CYS A 40 -8.073 10.036 4.072 1.00 0.00 C ATOM 552 O CYS A 40 -8.536 10.809 4.907 1.00 0.00 O ATOM 553 CB CYS A 40 -8.109 7.950 5.411 1.00 0.00 C ATOM 554 SG CYS A 40 -7.212 6.491 6.035 1.00 0.00 S ATOM 0 H CYS A 40 -6.100 9.306 6.113 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.025 8.285 3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.449 8.546 6.258 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.999 7.617 4.877 1.00 0.00 H new ATOM 559 N ALA A 41 -8.307 10.214 2.766 1.00 0.00 N ATOM 560 CA ALA A 41 -9.329 11.137 2.313 1.00 0.00 C ATOM 561 C ALA A 41 -10.730 10.674 2.690 1.00 0.00 C ATOM 562 O ALA A 41 -11.010 9.480 2.833 1.00 0.00 O ATOM 563 CB ALA A 41 -9.236 11.476 0.821 1.00 0.00 C ATOM 0 H ALA A 41 -7.804 9.733 2.020 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.130 12.066 2.847 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.032 12.171 0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.270 11.934 0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.340 10.564 0.233 1.00 0.00 H new ATOM 569 N TYR A 42 -11.651 11.632 2.848 1.00 0.00 N ATOM 570 CA TYR A 42 -12.937 11.483 3.505 1.00 0.00 C ATOM 571 C TYR A 42 -14.054 10.920 2.640 1.00 0.00 C ATOM 572 O TYR A 42 -15.220 10.870 3.021 1.00 0.00 O ATOM 573 CB TYR A 42 -13.337 12.849 4.096 1.00 0.00 C ATOM 574 CG TYR A 42 -13.201 13.962 3.089 1.00 0.00 C ATOM 575 CD1 TYR A 42 -14.166 14.139 2.084 1.00 0.00 C ATOM 576 CD2 TYR A 42 -12.084 14.816 3.115 1.00 0.00 C ATOM 577 CE1 TYR A 42 -14.031 15.163 1.140 1.00 0.00 C ATOM 578 CE2 TYR A 42 -11.949 15.839 2.172 1.00 0.00 C ATOM 579 CZ TYR A 42 -12.931 16.022 1.194 1.00 0.00 C ATOM 580 OH TYR A 42 -12.828 17.099 0.296 1.00 0.00 O ATOM 0 H TYR A 42 -11.503 12.579 2.499 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.805 10.730 4.282 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.367 12.804 4.449 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.712 13.066 4.963 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -15.020 13.479 2.039 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.324 14.680 3.870 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.777 15.289 0.370 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.086 16.488 2.199 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.002 17.595 0.474 1.00 0.00 H new ATOM 590 N SER A 43 -13.645 10.455 1.468 1.00 0.00 N ATOM 591 CA SER A 43 -14.380 9.937 0.332 1.00 0.00 C ATOM 592 C SER A 43 -15.259 8.706 0.558 1.00 0.00 C ATOM 593 O SER A 43 -15.663 8.345 1.662 1.00 0.00 O ATOM 594 CB SER A 43 -13.323 9.586 -0.745 1.00 0.00 C ATOM 595 OG SER A 43 -12.563 10.745 -1.091 1.00 0.00 O ATOM 0 H SER A 43 -12.645 10.432 1.270 1.00 0.00 H new ATOM 0 HA SER A 43 -15.091 10.716 0.058 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.659 8.806 -0.372 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.816 9.188 -1.632 1.00 0.00 H new ATOM 0 HG SER A 43 -11.607 10.534 -1.047 1.00 0.00 H new ATOM 601 N ASN A 44 -15.579 7.997 -0.535 1.00 0.00 N ATOM 602 CA ASN A 44 -16.455 6.862 -0.544 1.00 0.00 C ATOM 603 C ASN A 44 -16.022 5.887 -1.643 1.00 0.00 C ATOM 604 O ASN A 44 -16.236 6.155 -2.826 1.00 0.00 O ATOM 605 CB ASN A 44 -17.870 7.371 -0.877 1.00 0.00 C ATOM 606 CG ASN A 44 -18.926 6.286 -0.748 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.551 6.156 0.307 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.106 5.447 -1.787 1.00 0.00 N ATOM 0 H ASN A 44 -15.211 8.223 -1.459 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.429 6.357 0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.121 8.198 -0.212 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.881 7.765 -1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.774 4.680 -1.713 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -18.575 5.579 -2.647 1.00 0.00 H new ATOM 615 N PRO A 45 -15.421 4.753 -1.297 1.00 0.00 N ATOM 616 CA PRO A 45 -14.858 4.443 0.017 1.00 0.00 C ATOM 617 C PRO A 45 -13.676 5.355 0.329 1.00 0.00 C ATOM 618 O PRO A 45 -13.190 6.010 -0.602 1.00 0.00 O ATOM 619 CB PRO A 45 -14.444 2.969 -0.127 1.00 0.00 C ATOM 620 CG PRO A 45 -14.154 2.790 -1.615 1.00 0.00 C ATOM 621 CD PRO A 45 -15.218 3.669 -2.260 1.00 0.00 C ATOM 0 HA PRO A 45 -15.551 4.599 0.844 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.565 2.744 0.477 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.239 2.301 0.205 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.146 3.114 -1.875 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.244 1.749 -1.925 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.887 4.051 -3.226 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.140 3.114 -2.436 1.00 0.00 H new ATOM 629 N PRO A 46 -13.228 5.502 1.568 1.00 0.00 N ATOM 630 CA PRO A 46 -12.189 6.463 1.904 1.00 0.00 C ATOM 631 C PRO A 46 -10.859 6.074 1.304 1.00 0.00 C ATOM 632 O PRO A 46 -10.632 4.909 0.994 1.00 0.00 O ATOM 633 CB PRO A 46 -12.173 6.461 3.431 1.00 0.00 C ATOM 634 CG PRO A 46 -12.644 5.062 3.803 1.00 0.00 C ATOM 635 CD PRO A 46 -13.693 4.755 2.738 1.00 0.00 C ATOM 0 HA PRO A 46 -12.380 7.458 1.502 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.175 6.663 3.820 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -12.834 7.226 3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -11.826 4.342 3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.068 5.033 4.807 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -13.754 3.686 2.532 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -14.687 5.077 3.050 1.00 0.00 H new ATOM 643 N GLN A 47 -9.988 7.062 1.065 1.00 0.00 N ATOM 644 CA GLN A 47 -8.816 6.851 0.244 1.00 0.00 C ATOM 645 C GLN A 47 -7.589 6.959 1.097 1.00 0.00 C ATOM 646 O GLN A 47 -6.975 8.015 1.228 1.00 0.00 O ATOM 647 CB GLN A 47 -8.757 7.844 -0.937 1.00 0.00 C ATOM 648 CG GLN A 47 -10.002 7.744 -1.848 1.00 0.00 C ATOM 649 CD GLN A 47 -10.043 8.807 -2.946 1.00 0.00 C ATOM 650 OE1 GLN A 47 -10.990 9.599 -2.996 1.00 0.00 O ATOM 651 NE2 GLN A 47 -9.051 8.812 -3.856 1.00 0.00 N ATOM 0 H GLN A 47 -10.083 8.009 1.433 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.870 5.852 -0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.672 8.860 -0.551 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.861 7.651 -1.527 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.027 6.756 -2.309 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.899 7.832 -1.235 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.286 8.142 -3.780 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.064 9.486 -4.621 1.00 0.00 H new ATOM 660 N CYS A 48 -7.247 5.853 1.768 1.00 0.00 N ATOM 661 CA CYS A 48 -6.060 5.750 2.585 1.00 0.00 C ATOM 662 C CYS A 48 -4.823 5.481 1.772 1.00 0.00 C ATOM 663 O CYS A 48 -4.685 4.417 1.166 1.00 0.00 O ATOM 664 CB CYS A 48 -6.203 4.731 3.729 1.00 0.00 C ATOM 665 SG CYS A 48 -7.688 5.003 4.747 1.00 0.00 S ATOM 0 H CYS A 48 -7.804 4.999 1.750 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.942 6.730 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.237 3.725 3.310 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.319 4.782 4.365 1.00 0.00 H new ATOM 670 N GLN A 49 -3.901 6.458 1.763 1.00 0.00 N ATOM 671 CA GLN A 49 -2.604 6.361 1.154 1.00 0.00 C ATOM 672 C GLN A 49 -1.536 6.319 2.212 1.00 0.00 C ATOM 673 O GLN A 49 -1.618 6.980 3.246 1.00 0.00 O ATOM 674 CB GLN A 49 -2.314 7.573 0.254 1.00 0.00 C ATOM 675 CG GLN A 49 -2.994 7.440 -1.117 1.00 0.00 C ATOM 676 CD GLN A 49 -2.533 8.515 -2.093 1.00 0.00 C ATOM 677 OE1 GLN A 49 -1.963 8.218 -3.146 1.00 0.00 O ATOM 678 NE2 GLN A 49 -2.789 9.789 -1.741 1.00 0.00 N ATOM 0 H GLN A 49 -4.065 7.364 2.202 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.599 5.449 0.557 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.661 8.482 0.745 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.237 7.675 0.118 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.779 6.456 -1.534 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.075 7.504 -0.993 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.263 9.989 -0.860 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.509 10.554 -2.355 1.00 0.00 H new ATOM 687 N CYS A 50 -0.479 5.543 1.939 1.00 0.00 N ATOM 688 CA CYS A 50 0.701 5.478 2.775 1.00 0.00 C ATOM 689 C CYS A 50 1.722 6.480 2.284 1.00 0.00 C ATOM 690 O CYS A 50 2.516 6.204 1.393 1.00 0.00 O ATOM 691 CB CYS A 50 1.304 4.047 2.793 1.00 0.00 C ATOM 692 SG CYS A 50 2.513 3.831 4.131 1.00 0.00 S ATOM 0 H CYS A 50 -0.430 4.939 1.118 1.00 0.00 H new ATOM 0 HA CYS A 50 0.416 5.724 3.798 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.502 3.318 2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.784 3.844 1.835 1.00 0.00 H new ATOM 697 N TYR A 51 1.660 7.708 2.827 1.00 0.00 N ATOM 698 CA TYR A 51 2.573 8.806 2.544 1.00 0.00 C ATOM 699 C TYR A 51 4.049 8.500 2.663 1.00 0.00 C ATOM 700 O TYR A 51 4.866 8.875 1.828 1.00 0.00 O ATOM 701 CB TYR A 51 2.165 10.109 3.275 1.00 0.00 C ATOM 702 CG TYR A 51 1.289 10.872 2.314 1.00 0.00 C ATOM 703 CD1 TYR A 51 -0.061 10.516 2.167 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.835 11.809 1.416 1.00 0.00 C ATOM 705 CE1 TYR A 51 -0.854 11.098 1.175 1.00 0.00 C ATOM 706 CE2 TYR A 51 1.050 12.370 0.404 1.00 0.00 C ATOM 707 CZ TYR A 51 -0.295 12.014 0.281 1.00 0.00 C ATOM 708 OH TYR A 51 -1.086 12.557 -0.743 1.00 0.00 O ATOM 0 H TYR A 51 0.939 7.963 3.502 1.00 0.00 H new ATOM 0 HA TYR A 51 2.450 8.972 1.474 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.629 9.887 4.198 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.043 10.693 3.549 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.493 9.781 2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.871 12.098 1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.900 10.839 1.099 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.485 13.080 -0.284 1.00 0.00 H new ATOM 0 HH TYR A 51 -0.548 13.178 -1.277 1.00 0.00 H new ATOM 718 N ASP A 52 4.403 7.798 3.739 1.00 0.00 N ATOM 719 CA ASP A 52 5.771 7.453 4.067 1.00 0.00 C ATOM 720 C ASP A 52 6.103 6.084 3.487 1.00 0.00 C ATOM 721 O ASP A 52 5.302 5.154 3.540 1.00 0.00 O ATOM 722 CB ASP A 52 5.945 7.502 5.612 1.00 0.00 C ATOM 723 CG ASP A 52 7.357 7.196 6.091 1.00 0.00 C ATOM 724 OD1 ASP A 52 7.642 6.417 6.977 1.00 0.00 O ATOM 725 OD2 ASP A 52 8.308 7.889 5.405 1.00 0.00 O ATOM 0 H ASP A 52 3.726 7.449 4.417 1.00 0.00 H new ATOM 0 HA ASP A 52 6.469 8.167 3.629 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.659 8.492 5.967 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.257 6.789 6.067 1.00 0.00 H new ATOM 731 N THR A 53 7.312 5.928 2.921 1.00 0.00 N ATOM 732 CA THR A 53 7.790 4.651 2.397 1.00 0.00 C ATOM 733 C THR A 53 8.104 3.667 3.504 1.00 0.00 C ATOM 734 O THR A 53 8.274 4.039 4.661 1.00 0.00 O ATOM 735 CB THR A 53 9.009 4.751 1.483 1.00 0.00 C ATOM 736 OG1 THR A 53 10.087 5.457 2.089 1.00 0.00 O ATOM 737 CG2 THR A 53 8.634 5.550 0.227 1.00 0.00 C ATOM 0 H THR A 53 7.982 6.690 2.817 1.00 0.00 H new ATOM 0 HA THR A 53 6.956 4.295 1.793 1.00 0.00 H new ATOM 0 HB THR A 53 9.316 3.729 1.262 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.844 5.494 1.468 1.00 0.00 H new ATOM 0 HG21 THR A 53 9.501 5.624 -0.429 1.00 0.00 H new ATOM 0 HG22 THR A 53 7.824 5.044 -0.298 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.310 6.550 0.515 1.00 0.00 H new ATOM 745 N HIS A 54 8.146 2.351 3.212 1.00 0.00 N ATOM 746 CA HIS A 54 8.430 1.402 4.275 1.00 0.00 C ATOM 747 C HIS A 54 9.215 0.192 3.811 1.00 0.00 C ATOM 748 O HIS A 54 10.432 0.134 3.957 1.00 0.00 O ATOM 749 CB HIS A 54 7.175 1.028 5.114 1.00 0.00 C ATOM 750 CG HIS A 54 7.497 0.497 6.481 1.00 0.00 C ATOM 751 ND1 HIS A 54 7.601 1.364 7.528 1.00 0.00 N ATOM 752 CD2 HIS A 54 7.751 -0.743 6.965 1.00 0.00 C ATOM 753 CE1 HIS A 54 7.903 0.680 8.614 1.00 0.00 C ATOM 754 NE2 HIS A 54 7.999 -0.602 8.305 1.00 0.00 N ATOM 0 H HIS A 54 7.993 1.947 2.288 1.00 0.00 H new ATOM 0 HA HIS A 54 9.094 1.931 4.958 1.00 0.00 H new ATOM 0 HB2 HIS A 54 6.542 1.909 5.216 1.00 0.00 H new ATOM 0 HB3 HIS A 54 6.596 0.281 4.571 1.00 0.00 H new ATOM 0 HD2 HIS A 54 7.757 -1.665 6.403 1.00 0.00 H new ATOM 0 HE1 HIS A 54 8.049 1.100 9.598 1.00 0.00 H new ATOM 0 HE2 HIS A 54 8.220 -1.357 8.954 1.00 0.00 H new ATOM 763 N LYS A 55 8.534 -0.827 3.270 1.00 0.00 N ATOM 764 CA LYS A 55 9.075 -2.142 3.036 1.00 0.00 C ATOM 765 C LYS A 55 9.335 -2.383 1.557 1.00 0.00 C ATOM 766 O LYS A 55 9.662 -1.463 0.813 1.00 0.00 O ATOM 767 CB LYS A 55 8.128 -3.171 3.706 1.00 0.00 C ATOM 768 CG LYS A 55 6.738 -3.391 3.085 1.00 0.00 C ATOM 769 CD LYS A 55 5.636 -3.750 4.102 1.00 0.00 C ATOM 770 CE LYS A 55 5.695 -5.161 4.719 1.00 0.00 C ATOM 771 NZ LYS A 55 6.776 -5.306 5.722 1.00 0.00 N ATOM 0 H LYS A 55 7.560 -0.740 2.979 1.00 0.00 H new ATOM 0 HA LYS A 55 10.059 -2.251 3.492 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.641 -4.133 3.724 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.985 -2.866 4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.444 -2.486 2.553 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.806 -4.188 2.345 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.672 -3.023 4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.670 -3.633 3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.738 -5.387 5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.842 -5.893 3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.627 -6.177 6.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 7.695 -5.355 5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.766 -4.488 6.364 1.00 0.00 H new ATOM 785 N PHE A 56 9.215 -3.633 1.087 1.00 0.00 N ATOM 786 CA PHE A 56 9.274 -4.009 -0.311 1.00 0.00 C ATOM 787 C PHE A 56 7.856 -4.130 -0.867 1.00 0.00 C ATOM 788 O PHE A 56 6.869 -3.820 -0.196 1.00 0.00 O ATOM 789 CB PHE A 56 10.112 -5.311 -0.477 1.00 0.00 C ATOM 790 CG PHE A 56 9.649 -6.439 0.415 1.00 0.00 C ATOM 791 CD1 PHE A 56 10.135 -6.568 1.729 1.00 0.00 C ATOM 792 CD2 PHE A 56 8.760 -7.411 -0.069 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.740 -7.638 2.538 1.00 0.00 C ATOM 794 CE2 PHE A 56 8.358 -8.482 0.737 1.00 0.00 C ATOM 795 CZ PHE A 56 8.850 -8.597 2.042 1.00 0.00 C ATOM 0 H PHE A 56 9.069 -4.432 1.704 1.00 0.00 H new ATOM 0 HA PHE A 56 9.780 -3.238 -0.892 1.00 0.00 H new ATOM 0 HB2 PHE A 56 10.063 -5.636 -1.516 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.157 -5.092 -0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.822 -5.831 2.118 1.00 0.00 H new ATOM 0 HD2 PHE A 56 8.381 -7.331 -1.077 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.122 -7.724 3.545 1.00 0.00 H new ATOM 0 HE2 PHE A 56 7.669 -9.219 0.352 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.543 -9.424 2.665 1.00 0.00 H new ATOM 805 N CYS A 57 7.664 -4.579 -2.118 1.00 0.00 N ATOM 806 CA CYS A 57 6.333 -4.879 -2.614 1.00 0.00 C ATOM 807 C CYS A 57 5.876 -6.228 -2.106 1.00 0.00 C ATOM 808 O CYS A 57 6.329 -7.284 -2.542 1.00 0.00 O ATOM 809 CB CYS A 57 6.248 -4.819 -4.150 1.00 0.00 C ATOM 810 SG CYS A 57 6.548 -3.142 -4.771 1.00 0.00 S ATOM 0 H CYS A 57 8.414 -4.738 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 57 5.665 -4.107 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.978 -5.503 -4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.264 -5.157 -4.474 1.00 0.00 H new ATOM 815 N TYR A 58 4.971 -6.188 -1.112 1.00 0.00 N ATOM 816 CA TYR A 58 4.432 -7.340 -0.412 1.00 0.00 C ATOM 817 C TYR A 58 3.578 -8.215 -1.313 1.00 0.00 C ATOM 818 O TYR A 58 3.451 -8.016 -2.521 1.00 0.00 O ATOM 819 CB TYR A 58 3.583 -6.864 0.811 1.00 0.00 C ATOM 820 CG TYR A 58 3.550 -7.806 1.986 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.734 -8.263 2.590 1.00 0.00 C ATOM 822 CD2 TYR A 58 2.321 -8.186 2.551 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.687 -9.108 3.708 1.00 0.00 C ATOM 824 CE2 TYR A 58 2.273 -9.034 3.659 1.00 0.00 C ATOM 825 CZ TYR A 58 3.450 -9.503 4.238 1.00 0.00 C ATOM 826 OH TYR A 58 3.352 -10.361 5.352 1.00 0.00 O ATOM 0 H TYR A 58 4.586 -5.308 -0.769 1.00 0.00 H new ATOM 0 HA TYR A 58 5.277 -7.941 -0.075 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.972 -5.904 1.149 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.560 -6.693 0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.690 -7.960 2.189 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.401 -7.817 2.122 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.604 -9.455 4.161 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.318 -9.328 4.069 1.00 0.00 H new ATOM 0 HH TYR A 58 2.408 -10.514 5.565 1.00 0.00 H new ATOM 836 N LYS A 59 2.965 -9.239 -0.724 1.00 0.00 N ATOM 837 CA LYS A 59 1.937 -10.041 -1.346 1.00 0.00 C ATOM 838 C LYS A 59 0.811 -9.253 -1.993 1.00 0.00 C ATOM 839 O LYS A 59 0.266 -8.290 -1.446 1.00 0.00 O ATOM 840 CB LYS A 59 1.398 -11.113 -0.396 1.00 0.00 C ATOM 841 CG LYS A 59 2.460 -12.180 -0.106 1.00 0.00 C ATOM 842 CD LYS A 59 1.982 -13.231 0.896 1.00 0.00 C ATOM 843 CE LYS A 59 2.892 -14.463 0.928 1.00 0.00 C ATOM 844 NZ LYS A 59 2.758 -15.245 -0.321 1.00 0.00 N ATOM 0 H LYS A 59 3.183 -9.535 0.227 1.00 0.00 H new ATOM 0 HA LYS A 59 2.443 -10.536 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.080 -10.649 0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.517 -11.582 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.738 -12.672 -1.038 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.358 -11.698 0.280 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.940 -12.788 1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.968 -13.538 0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.929 -14.152 1.059 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.636 -15.088 1.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.271 -16.142 -0.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.206 -14.700 -1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.702 -15.443 -0.709 1.00 0.00 H new ATOM 858 N ALA A 60 0.451 -9.661 -3.212 1.00 0.00 N ATOM 859 CA ALA A 60 -0.610 -9.074 -3.964 1.00 0.00 C ATOM 860 C ALA A 60 -1.929 -9.653 -3.524 1.00 0.00 C ATOM 861 O ALA A 60 -2.057 -10.852 -3.291 1.00 0.00 O ATOM 862 CB ALA A 60 -0.384 -9.313 -5.458 1.00 0.00 C ATOM 0 H ALA A 60 0.914 -10.430 -3.697 1.00 0.00 H new ATOM 0 HA ALA A 60 -0.628 -7.999 -3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.198 -8.862 -6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 60 0.562 -8.863 -5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.355 -10.385 -5.655 1.00 0.00 H new ATOM 868 N CYS A 61 -2.919 -8.775 -3.354 1.00 0.00 N ATOM 869 CA CYS A 61 -4.268 -9.114 -3.006 1.00 0.00 C ATOM 870 C CYS A 61 -5.204 -8.578 -4.052 1.00 0.00 C ATOM 871 O CYS A 61 -4.824 -7.813 -4.930 1.00 0.00 O ATOM 872 CB CYS A 61 -4.653 -8.449 -1.672 1.00 0.00 C ATOM 873 SG CYS A 61 -3.673 -9.042 -0.261 1.00 0.00 S ATOM 0 H CYS A 61 -2.780 -7.771 -3.463 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.340 -10.199 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -4.529 -7.370 -1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.709 -8.633 -1.474 1.00 0.00 H new ATOM 878 N HIS A 62 -6.477 -8.950 -3.950 1.00 0.00 N ATOM 879 CA HIS A 62 -7.535 -8.485 -4.819 1.00 0.00 C ATOM 880 C HIS A 62 -8.517 -7.700 -3.976 1.00 0.00 C ATOM 881 O HIS A 62 -8.635 -7.929 -2.776 1.00 0.00 O ATOM 882 CB HIS A 62 -8.215 -9.694 -5.477 1.00 0.00 C ATOM 883 CG HIS A 62 -7.243 -10.393 -6.371 1.00 0.00 C ATOM 884 ND1 HIS A 62 -6.944 -9.901 -7.607 1.00 0.00 N ATOM 885 CD2 HIS A 62 -6.351 -11.373 -6.106 1.00 0.00 C ATOM 886 CE1 HIS A 62 -5.901 -10.562 -8.080 1.00 0.00 C ATOM 887 NE2 HIS A 62 -5.519 -11.465 -7.190 1.00 0.00 N ATOM 0 H HIS A 62 -6.802 -9.603 -3.237 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.145 -7.845 -5.610 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -8.579 -10.380 -4.712 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.082 -9.368 -6.051 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -7.441 -9.150 -8.086 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -6.303 -11.971 -5.208 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.435 -10.392 -9.039 1.00 0.00 H new ATOM 896 N ASN A 63 -9.211 -6.715 -4.563 1.00 0.00 N ATOM 897 CA ASN A 63 -10.162 -5.870 -3.889 1.00 0.00 C ATOM 898 C ASN A 63 -10.775 -4.954 -4.934 1.00 0.00 C ATOM 899 O ASN A 63 -11.822 -5.230 -5.505 1.00 0.00 O ATOM 900 CB ASN A 63 -9.585 -5.075 -2.670 1.00 0.00 C ATOM 901 CG ASN A 63 -8.178 -4.513 -2.883 1.00 0.00 C ATOM 902 OD1 ASN A 63 -8.026 -3.445 -3.475 1.00 0.00 O ATOM 903 ND2 ASN A 63 -7.113 -5.216 -2.442 1.00 0.00 N ATOM 0 H ASN A 63 -9.111 -6.491 -5.553 1.00 0.00 H new ATOM 0 HA ASN A 63 -10.920 -6.505 -3.431 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -10.260 -4.251 -2.439 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -9.572 -5.730 -1.799 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -6.169 -4.863 -2.598 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -7.253 -6.100 -1.953 1.00 0.00 H new ATOM 910 N SER A 64 -10.075 -3.865 -5.245 1.00 0.00 N ATOM 911 CA SER A 64 -10.459 -2.845 -6.203 1.00 0.00 C ATOM 912 C SER A 64 -9.474 -2.821 -7.353 1.00 0.00 C ATOM 913 O SER A 64 -8.868 -1.802 -7.677 1.00 0.00 O ATOM 914 CB SER A 64 -10.516 -1.449 -5.507 1.00 0.00 C ATOM 915 OG SER A 64 -11.093 -0.410 -6.313 1.00 0.00 O ATOM 0 H SER A 64 -9.175 -3.665 -4.808 1.00 0.00 H new ATOM 0 HA SER A 64 -11.449 -3.079 -6.594 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.090 -1.539 -4.585 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.505 -1.155 -5.225 1.00 0.00 H new ATOM 0 HG SER A 64 -10.646 -0.386 -7.185 1.00 0.00 H new ATOM 921 N GLU A 65 -9.277 -3.972 -8.032 1.00 0.00 N ATOM 922 CA GLU A 65 -8.636 -4.051 -9.340 1.00 0.00 C ATOM 923 C GLU A 65 -9.297 -3.200 -10.407 1.00 0.00 C ATOM 924 O GLU A 65 -8.659 -2.691 -11.323 1.00 0.00 O ATOM 925 CB GLU A 65 -8.430 -5.502 -9.830 1.00 0.00 C ATOM 926 CG GLU A 65 -9.674 -6.414 -9.907 1.00 0.00 C ATOM 927 CD GLU A 65 -10.007 -7.013 -8.552 1.00 0.00 C ATOM 928 OE1 GLU A 65 -9.324 -7.797 -7.919 1.00 0.00 O ATOM 929 OE2 GLU A 65 -11.148 -6.485 -8.026 1.00 0.00 O ATOM 0 H GLU A 65 -9.568 -4.881 -7.671 1.00 0.00 H new ATOM 0 HA GLU A 65 -7.648 -3.620 -9.175 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -7.982 -5.461 -10.823 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -7.704 -5.979 -9.172 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.526 -5.840 -10.272 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -9.497 -7.214 -10.626 1.00 0.00 H new ATOM 937 N ILE A 66 -10.605 -2.993 -10.247 1.00 0.00 N ATOM 938 CA ILE A 66 -11.492 -2.271 -11.119 1.00 0.00 C ATOM 939 C ILE A 66 -12.648 -1.852 -10.250 1.00 0.00 C ATOM 940 O ILE A 66 -12.858 -2.386 -9.159 1.00 0.00 O ATOM 941 CB ILE A 66 -12.068 -3.067 -12.294 1.00 0.00 C ATOM 942 CG1 ILE A 66 -12.820 -4.358 -11.893 1.00 0.00 C ATOM 943 CG2 ILE A 66 -10.938 -3.359 -13.294 1.00 0.00 C ATOM 944 CD1 ILE A 66 -13.608 -4.982 -13.051 1.00 0.00 C ATOM 0 H ILE A 66 -11.097 -3.362 -9.433 1.00 0.00 H new ATOM 0 HA ILE A 66 -10.919 -1.462 -11.572 1.00 0.00 H new ATOM 0 HB ILE A 66 -12.836 -2.447 -12.756 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -12.102 -5.087 -11.516 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -13.505 -4.133 -11.076 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -11.335 -3.926 -14.136 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -10.519 -2.419 -13.654 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -10.158 -3.939 -12.802 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -14.112 -5.884 -12.704 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -14.349 -4.269 -13.413 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -12.924 -5.238 -13.860 1.00 0.00 H new ATOM 956 N GLU A 67 -13.431 -0.871 -10.730 1.00 0.00 N ATOM 957 CA GLU A 67 -14.551 -0.295 -10.015 1.00 0.00 C ATOM 958 C GLU A 67 -15.886 -1.036 -10.272 1.00 0.00 C ATOM 959 O GLU A 67 -15.909 -2.063 -11.001 1.00 0.00 O ATOM 960 CB GLU A 67 -14.700 1.189 -10.434 1.00 0.00 C ATOM 961 CG GLU A 67 -13.495 2.040 -9.975 1.00 0.00 C ATOM 962 CD GLU A 67 -13.332 3.299 -10.818 1.00 0.00 C ATOM 963 OE1 GLU A 67 -14.197 4.085 -11.159 1.00 0.00 O ATOM 964 OE2 GLU A 67 -12.019 3.510 -11.169 1.00 0.00 O ATOM 965 OXT GLU A 67 -16.912 -0.563 -9.707 1.00 0.00 O ATOM 0 H GLU A 67 -13.288 -0.456 -11.650 1.00 0.00 H new ATOM 0 HA GLU A 67 -14.339 -0.388 -8.950 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -14.798 1.252 -11.518 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -15.616 1.597 -10.007 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -13.625 2.318 -8.929 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -12.585 1.443 -10.035 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 -1.140 8.641 10.837 1.00 0.00 CL HETATM 975 CL CL A 69 -5.047 -7.104 -9.052 1.00 0.00 CL HETATM 976 CL CL A 70 -8.366 -14.717 8.870 1.00 0.00 CL HETATM 977 CL CL A 71 -12.837 0.357 -13.980 1.00 0.00 CL HETATM 978 CL CL A 72 -4.367 -13.495 -4.224 1.00 0.00 CL HETATM 979 CL CL A 73 8.228 10.037 -1.497 1.00 0.00 CL HETATM 980 CL CL A 74 -5.196 2.830 11.963 1.00 0.00 CL HETATM 981 CL CL A 75 4.245 -7.162 8.171 1.00 0.00 CL HETATM 982 CL CL A 76 10.900 0.598 -12.062 1.00 0.00 CL HETATM 983 CL CL A 77 5.444 -17.370 -1.044 1.00 0.00 CL HETATM 984 CL CL A 78 1.375 9.435 -8.130 1.00 0.00 CL