USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 2 LYS NZ :NH3+ 137:sc= 0.734 (180deg=-0.0166) USER MOD Set 2.2: A 13 THR OG1 : rot 180:sc= 0.773 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0.817 (180deg=0.817) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0632) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -18:sc= 1.5 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.817 K(o=-0.82,f=-0.26) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0405 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.13! C(o=-2.1!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.595 8.604 9.846 1.00 0.00 N ATOM 2 CA LEU A 1 -3.685 8.739 8.402 1.00 0.00 C ATOM 3 C LEU A 1 -2.421 8.161 7.761 1.00 0.00 C ATOM 4 O LEU A 1 -1.737 8.847 7.003 1.00 0.00 O ATOM 5 CB LEU A 1 -3.961 10.193 8.015 1.00 0.00 C ATOM 6 CG LEU A 1 -5.205 10.828 8.639 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.830 11.715 9.828 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.016 11.590 7.589 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.452 8.996 10.285 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.507 7.598 10.096 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.762 9.121 10.192 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.529 8.166 8.018 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.094 10.793 8.291 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.054 10.248 6.930 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.841 10.030 9.021 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.732 12.154 10.253 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.327 11.114 10.586 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.163 12.509 9.493 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -6.895 12.032 8.058 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.401 12.379 7.156 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.331 10.903 6.803 1.00 0.00 H new ATOM 20 N LYS A 2 -2.151 6.906 8.088 1.00 0.00 N ATOM 21 CA LYS A 2 -0.981 6.229 7.554 1.00 0.00 C ATOM 22 C LYS A 2 -1.399 4.869 6.990 1.00 0.00 C ATOM 23 O LYS A 2 -1.835 3.992 7.733 1.00 0.00 O ATOM 24 CB LYS A 2 0.119 6.143 8.614 1.00 0.00 C ATOM 25 CG LYS A 2 1.388 5.511 8.037 1.00 0.00 C ATOM 26 CD LYS A 2 2.464 5.361 9.114 1.00 0.00 C ATOM 27 CE LYS A 2 3.564 6.409 8.940 1.00 0.00 C ATOM 28 NZ LYS A 2 3.042 7.762 9.237 1.00 0.00 N ATOM 0 H LYS A 2 -2.722 6.340 8.716 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.553 6.800 6.730 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.344 7.141 8.991 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.232 5.554 9.461 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.152 4.534 7.615 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.767 6.127 7.222 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.012 5.463 10.101 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.897 4.362 9.063 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.399 6.182 9.602 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.948 6.376 7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.737 8.285 9.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.872 8.272 8.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.150 7.682 9.766 1.00 0.00 H new ATOM 42 N CYS A 3 -1.250 4.738 5.680 1.00 0.00 N ATOM 43 CA CYS A 3 -1.606 3.500 5.007 1.00 0.00 C ATOM 44 C CYS A 3 -0.316 2.794 4.585 1.00 0.00 C ATOM 45 O CYS A 3 0.683 3.446 4.284 1.00 0.00 O ATOM 46 CB CYS A 3 -2.535 3.750 3.817 1.00 0.00 C ATOM 47 SG CYS A 3 -4.057 4.685 4.214 1.00 0.00 S ATOM 0 H CYS A 3 -0.888 5.468 5.067 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.163 2.859 5.690 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.982 4.292 3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.818 2.789 3.387 1.00 0.00 H new ATOM 52 N LYS A 4 -0.378 1.471 4.578 1.00 0.00 N ATOM 53 CA LYS A 4 0.773 0.669 4.199 1.00 0.00 C ATOM 54 C LYS A 4 0.605 0.195 2.754 1.00 0.00 C ATOM 55 O LYS A 4 -0.507 0.177 2.228 1.00 0.00 O ATOM 56 CB LYS A 4 0.987 -0.469 5.199 1.00 0.00 C ATOM 57 CG LYS A 4 1.480 0.068 6.544 1.00 0.00 C ATOM 58 CD LYS A 4 1.639 -1.064 7.561 1.00 0.00 C ATOM 59 CE LYS A 4 2.352 -0.571 8.822 1.00 0.00 C ATOM 60 NZ LYS A 4 3.820 -0.620 8.641 1.00 0.00 N ATOM 0 H LYS A 4 -1.208 0.934 4.829 1.00 0.00 H new ATOM 0 HA LYS A 4 1.683 1.268 4.235 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.053 -1.013 5.341 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.712 -1.178 4.799 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.434 0.577 6.409 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.776 0.808 6.925 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.659 -1.461 7.825 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.205 -1.882 7.115 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.041 0.449 9.047 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.064 -1.187 9.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.288 -0.282 9.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.114 -1.599 8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.092 -0.013 7.841 1.00 0.00 H new ATOM 74 N LYS A 5 1.725 -0.178 2.153 1.00 0.00 N ATOM 75 CA LYS A 5 1.716 -0.651 0.779 1.00 0.00 C ATOM 76 C LYS A 5 1.969 -2.160 0.762 1.00 0.00 C ATOM 77 O LYS A 5 1.972 -2.804 1.810 1.00 0.00 O ATOM 78 CB LYS A 5 2.707 0.148 -0.069 1.00 0.00 C ATOM 79 CG LYS A 5 2.358 1.638 -0.064 1.00 0.00 C ATOM 80 CD LYS A 5 2.731 2.294 -1.395 1.00 0.00 C ATOM 81 CE LYS A 5 4.248 2.451 -1.522 1.00 0.00 C ATOM 82 NZ LYS A 5 4.598 3.060 -2.825 1.00 0.00 N ATOM 0 H LYS A 5 2.645 -0.162 2.592 1.00 0.00 H new ATOM 0 HA LYS A 5 0.739 -0.486 0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.717 0.006 0.316 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.700 -0.227 -1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.291 1.764 0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.884 2.136 0.751 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.354 1.690 -2.221 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.253 3.271 -1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.625 3.073 -0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.730 1.478 -1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.631 3.160 -2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.256 2.452 -3.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.154 3.997 -2.901 1.00 0.00 H new ATOM 96 N LEU A 6 2.175 -2.679 -0.439 1.00 0.00 N ATOM 97 CA LEU A 6 2.428 -4.100 -0.606 1.00 0.00 C ATOM 98 C LEU A 6 3.934 -4.358 -0.531 1.00 0.00 C ATOM 99 O LEU A 6 4.725 -3.419 -0.464 1.00 0.00 O ATOM 100 CB LEU A 6 1.779 -4.612 -1.894 1.00 0.00 C ATOM 101 CG LEU A 6 0.343 -5.124 -1.765 1.00 0.00 C ATOM 102 CD1 LEU A 6 -0.614 -4.293 -2.622 1.00 0.00 C ATOM 103 CD2 LEU A 6 0.261 -6.616 -2.095 1.00 0.00 C ATOM 0 H LEU A 6 2.172 -2.141 -1.306 1.00 0.00 H new ATOM 0 HA LEU A 6 1.967 -4.667 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.792 -3.807 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.396 -5.417 -2.293 1.00 0.00 H new ATOM 0 HG LEU A 6 0.030 -5.007 -0.728 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.628 -4.678 -2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.583 -3.253 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.313 -4.356 -3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.770 -6.954 -1.996 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.600 -6.782 -3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.895 -7.176 -1.407 1.00 0.00 H new ATOM 115 N VAL A 7 4.285 -5.636 -0.545 1.00 0.00 N ATOM 116 CA VAL A 7 5.682 -6.029 -0.479 1.00 0.00 C ATOM 117 C VAL A 7 6.489 -5.195 -1.476 1.00 0.00 C ATOM 118 O VAL A 7 6.034 -4.942 -2.590 1.00 0.00 O ATOM 119 CB VAL A 7 5.813 -7.535 -0.714 1.00 0.00 C ATOM 120 CG1 VAL A 7 5.229 -7.931 -2.072 1.00 0.00 C ATOM 121 CG2 VAL A 7 7.271 -7.984 -0.593 1.00 0.00 C ATOM 0 H VAL A 7 3.626 -6.412 -0.601 1.00 0.00 H new ATOM 0 HA VAL A 7 6.088 -5.832 0.513 1.00 0.00 H new ATOM 0 HB VAL A 7 5.239 -8.046 0.059 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.335 -9.007 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.173 -7.663 -2.106 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.762 -7.406 -2.864 1.00 0.00 H new ATOM 0 HG21 VAL A 7 7.336 -9.058 -0.764 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.875 -7.461 -1.334 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.641 -7.753 0.406 1.00 0.00 H new ATOM 131 N PRO A 8 7.705 -4.782 -1.028 1.00 0.00 N ATOM 132 CA PRO A 8 8.168 -5.127 0.305 1.00 0.00 C ATOM 133 C PRO A 8 7.453 -4.289 1.368 1.00 0.00 C ATOM 134 O PRO A 8 6.758 -3.328 1.041 1.00 0.00 O ATOM 135 CB PRO A 8 9.669 -4.890 0.274 1.00 0.00 C ATOM 136 CG PRO A 8 9.924 -3.986 -0.921 1.00 0.00 C ATOM 137 CD PRO A 8 8.667 -3.978 -1.776 1.00 0.00 C ATOM 0 HA PRO A 8 7.946 -6.160 0.573 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.010 -4.422 1.198 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.211 -5.831 0.175 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.167 -2.976 -0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.776 -4.347 -1.498 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.300 -2.963 -1.931 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.856 -4.402 -2.762 1.00 0.00 H new ATOM 145 N LEU A 9 7.648 -4.684 2.617 1.00 0.00 N ATOM 146 CA LEU A 9 7.031 -3.982 3.729 1.00 0.00 C ATOM 147 C LEU A 9 7.522 -2.533 3.748 1.00 0.00 C ATOM 148 O LEU A 9 8.693 -2.274 4.024 1.00 0.00 O ATOM 149 CB LEU A 9 7.278 -4.732 5.040 1.00 0.00 C ATOM 150 CG LEU A 9 6.398 -4.323 6.223 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.708 -2.893 6.668 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.915 -4.512 5.894 1.00 0.00 C ATOM 0 H LEU A 9 8.225 -5.482 2.884 1.00 0.00 H new ATOM 0 HA LEU A 9 5.948 -3.951 3.605 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.136 -5.797 4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.321 -4.593 5.324 1.00 0.00 H new ATOM 0 HG LEU A 9 6.628 -4.979 7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.069 -2.627 7.510 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.753 -2.824 6.970 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.523 -2.207 5.842 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.311 -4.214 6.751 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.652 -3.897 5.034 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.724 -5.560 5.663 1.00 0.00 H new ATOM 164 N PHE A 10 6.603 -1.626 3.450 1.00 0.00 N ATOM 165 CA PHE A 10 6.928 -0.210 3.429 1.00 0.00 C ATOM 166 C PHE A 10 5.717 0.636 3.826 1.00 0.00 C ATOM 167 O PHE A 10 4.615 0.423 3.323 1.00 0.00 O ATOM 168 CB PHE A 10 7.330 0.135 1.994 1.00 0.00 C ATOM 169 CG PHE A 10 7.719 1.601 1.792 1.00 0.00 C ATOM 170 CD1 PHE A 10 8.981 2.016 2.083 1.00 0.00 C ATOM 171 CD2 PHE A 10 6.802 2.490 1.323 1.00 0.00 C ATOM 172 CE1 PHE A 10 9.342 3.376 1.896 1.00 0.00 C ATOM 173 CE2 PHE A 10 7.163 3.850 1.136 1.00 0.00 C ATOM 174 CZ PHE A 10 8.425 4.265 1.426 1.00 0.00 C ATOM 0 H PHE A 10 5.633 -1.844 3.221 1.00 0.00 H new ATOM 0 HA PHE A 10 7.730 -0.001 4.137 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.169 -0.496 1.701 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.502 -0.106 1.328 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.709 1.311 2.456 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.799 2.161 1.093 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.344 3.705 2.127 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.435 4.555 0.763 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.700 5.300 1.283 1.00 0.00 H new ATOM 184 N SER A 11 5.963 1.579 4.723 1.00 0.00 N ATOM 185 CA SER A 11 4.906 2.459 5.193 1.00 0.00 C ATOM 186 C SER A 11 4.852 3.721 4.328 1.00 0.00 C ATOM 187 O SER A 11 5.878 4.175 3.823 1.00 0.00 O ATOM 188 CB SER A 11 5.111 2.831 6.662 1.00 0.00 C ATOM 189 OG SER A 11 6.315 3.565 6.864 1.00 0.00 O ATOM 0 H SER A 11 6.879 1.753 5.137 1.00 0.00 H new ATOM 0 HA SER A 11 3.958 1.928 5.110 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.263 3.423 7.008 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.134 1.924 7.266 1.00 0.00 H new ATOM 0 HG SER A 11 6.408 3.785 7.814 1.00 0.00 H new ATOM 195 N LYS A 12 3.647 4.251 4.185 1.00 0.00 N ATOM 196 CA LYS A 12 3.446 5.451 3.391 1.00 0.00 C ATOM 197 C LYS A 12 2.319 6.282 4.006 1.00 0.00 C ATOM 198 O LYS A 12 1.215 5.782 4.212 1.00 0.00 O ATOM 199 CB LYS A 12 3.212 5.089 1.923 1.00 0.00 C ATOM 200 CG LYS A 12 3.017 6.346 1.073 1.00 0.00 C ATOM 201 CD LYS A 12 2.791 5.984 -0.397 1.00 0.00 C ATOM 202 CE LYS A 12 2.621 7.242 -1.251 1.00 0.00 C ATOM 203 NZ LYS A 12 2.400 6.880 -2.669 1.00 0.00 N ATOM 0 H LYS A 12 2.799 3.871 4.606 1.00 0.00 H new ATOM 0 HA LYS A 12 4.343 6.071 3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.061 4.518 1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.334 4.448 1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.165 6.914 1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.892 6.989 1.162 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.635 5.401 -0.766 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.905 5.355 -0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.778 7.827 -0.883 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.507 7.870 -1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.287 7.745 -3.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.217 6.341 -3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.541 6.299 -2.749 1.00 0.00 H new ATOM 217 N THR A 13 2.637 7.538 4.283 1.00 0.00 N ATOM 218 CA THR A 13 1.665 8.444 4.871 1.00 0.00 C ATOM 219 C THR A 13 0.726 8.992 3.794 1.00 0.00 C ATOM 220 O THR A 13 1.181 9.504 2.772 1.00 0.00 O ATOM 221 CB THR A 13 2.430 9.536 5.623 1.00 0.00 C ATOM 222 OG1 THR A 13 3.210 8.819 6.576 1.00 0.00 O ATOM 223 CG2 THR A 13 1.511 10.413 6.476 1.00 0.00 C ATOM 0 H THR A 13 3.554 7.950 4.111 1.00 0.00 H new ATOM 0 HA THR A 13 1.024 7.926 5.584 1.00 0.00 H new ATOM 0 HB THR A 13 2.967 10.161 4.909 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.740 9.450 7.107 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.104 11.171 6.988 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.775 10.899 5.836 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.999 9.794 7.213 1.00 0.00 H new ATOM 231 N CYS A 14 -0.565 8.864 4.060 1.00 0.00 N ATOM 232 CA CYS A 14 -1.572 9.340 3.126 1.00 0.00 C ATOM 233 C CYS A 14 -1.417 10.856 2.984 1.00 0.00 C ATOM 234 O CYS A 14 -1.639 11.598 3.939 1.00 0.00 O ATOM 235 CB CYS A 14 -2.983 8.949 3.568 1.00 0.00 C ATOM 236 SG CYS A 14 -3.395 7.180 3.343 1.00 0.00 S ATOM 0 H CYS A 14 -0.937 8.438 4.909 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.423 8.868 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.103 9.204 4.621 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.702 9.549 3.011 1.00 0.00 H new ATOM 241 N PRO A 15 -1.029 11.281 1.752 1.00 0.00 N ATOM 242 CA PRO A 15 -0.842 12.695 1.473 1.00 0.00 C ATOM 243 C PRO A 15 -2.189 13.408 1.333 1.00 0.00 C ATOM 244 O PRO A 15 -3.218 12.765 1.131 1.00 0.00 O ATOM 245 CB PRO A 15 -0.012 12.738 0.201 1.00 0.00 C ATOM 246 CG PRO A 15 -0.157 11.367 -0.439 1.00 0.00 C ATOM 247 CD PRO A 15 -0.758 10.431 0.597 1.00 0.00 C ATOM 0 HA PRO A 15 -0.334 13.221 2.282 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.366 13.521 -0.470 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.032 12.956 0.424 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.796 11.423 -1.320 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.813 10.996 -0.772 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.670 9.964 0.226 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.068 9.626 0.851 1.00 0.00 H new ATOM 255 N ALA A 16 -2.137 14.727 1.445 1.00 0.00 N ATOM 256 CA ALA A 16 -3.340 15.535 1.333 1.00 0.00 C ATOM 257 C ALA A 16 -4.196 15.011 0.178 1.00 0.00 C ATOM 258 O ALA A 16 -3.690 14.784 -0.920 1.00 0.00 O ATOM 259 CB ALA A 16 -2.954 17.004 1.153 1.00 0.00 C ATOM 0 H ALA A 16 -1.281 15.256 1.612 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.936 15.464 2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.856 17.610 1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.373 17.336 2.014 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.357 17.115 0.248 1.00 0.00 H new ATOM 265 N GLY A 17 -5.477 14.834 0.465 1.00 0.00 N ATOM 266 CA GLY A 17 -6.407 14.341 -0.536 1.00 0.00 C ATOM 267 C GLY A 17 -6.955 12.966 -0.146 1.00 0.00 C ATOM 268 O GLY A 17 -8.150 12.709 -0.283 1.00 0.00 O ATOM 0 H GLY A 17 -5.893 15.023 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.231 15.046 -0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.906 14.276 -1.502 1.00 0.00 H new ATOM 272 N LYS A 18 -6.055 12.120 0.333 1.00 0.00 N ATOM 273 CA LYS A 18 -6.433 10.779 0.744 1.00 0.00 C ATOM 274 C LYS A 18 -6.359 10.677 2.269 1.00 0.00 C ATOM 275 O LYS A 18 -5.348 11.037 2.870 1.00 0.00 O ATOM 276 CB LYS A 18 -5.582 9.736 0.016 1.00 0.00 C ATOM 277 CG LYS A 18 -5.606 9.967 -1.496 1.00 0.00 C ATOM 278 CD LYS A 18 -4.331 10.672 -1.963 1.00 0.00 C ATOM 279 CE LYS A 18 -4.438 11.080 -3.434 1.00 0.00 C ATOM 280 NZ LYS A 18 -4.493 9.883 -4.302 1.00 0.00 N ATOM 0 H LYS A 18 -5.065 12.337 0.446 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.464 10.570 0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.555 9.782 0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.954 8.737 0.241 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.708 9.012 -2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.476 10.567 -1.762 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.154 11.555 -1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.475 10.011 -1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.331 11.687 -3.585 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.583 11.697 -3.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.463 10.176 -5.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.680 9.268 -4.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.375 9.363 -4.120 1.00 0.00 H new ATOM 294 N ASN A 19 -7.443 10.186 2.850 1.00 0.00 N ATOM 295 CA ASN A 19 -7.514 10.032 4.294 1.00 0.00 C ATOM 296 C ASN A 19 -8.028 8.631 4.629 1.00 0.00 C ATOM 297 O ASN A 19 -8.303 8.328 5.789 1.00 0.00 O ATOM 298 CB ASN A 19 -8.477 11.049 4.909 1.00 0.00 C ATOM 299 CG ASN A 19 -7.984 12.479 4.681 1.00 0.00 C ATOM 300 OD1 ASN A 19 -6.796 12.752 4.622 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.960 13.375 4.558 1.00 0.00 N ATOM 0 H ASN A 19 -8.280 9.889 2.348 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.515 10.190 4.700 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.468 10.928 4.471 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.576 10.861 5.978 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.734 14.358 4.404 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.934 13.079 4.617 1.00 0.00 H new ATOM 308 N LEU A 20 -8.142 7.814 3.592 1.00 0.00 N ATOM 309 CA LEU A 20 -8.618 6.451 3.762 1.00 0.00 C ATOM 310 C LEU A 20 -7.630 5.485 3.106 1.00 0.00 C ATOM 311 O LEU A 20 -6.786 5.898 2.312 1.00 0.00 O ATOM 312 CB LEU A 20 -10.050 6.315 3.239 1.00 0.00 C ATOM 313 CG LEU A 20 -11.111 7.140 3.970 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.307 7.424 3.058 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.533 6.460 5.274 1.00 0.00 C ATOM 0 H LEU A 20 -7.913 8.069 2.631 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.663 6.192 4.820 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.060 6.598 2.186 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.336 5.264 3.290 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.673 8.102 4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.047 8.012 3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.973 7.981 2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.754 6.482 2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.288 7.067 5.773 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.947 5.476 5.054 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.666 6.352 5.925 1.00 0.00 H new ATOM 327 N CYS A 21 -7.767 4.216 3.464 1.00 0.00 N ATOM 328 CA CYS A 21 -6.896 3.188 2.920 1.00 0.00 C ATOM 329 C CYS A 21 -7.737 2.265 2.036 1.00 0.00 C ATOM 330 O CYS A 21 -8.784 1.777 2.460 1.00 0.00 O ATOM 331 CB CYS A 21 -6.173 2.416 4.026 1.00 0.00 C ATOM 332 SG CYS A 21 -5.283 3.461 5.236 1.00 0.00 S ATOM 0 H CYS A 21 -8.467 3.877 4.123 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.113 3.651 2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.902 1.807 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.461 1.731 3.566 1.00 0.00 H new ATOM 337 N TYR A 22 -7.248 2.052 0.823 1.00 0.00 N ATOM 338 CA TYR A 22 -7.941 1.196 -0.124 1.00 0.00 C ATOM 339 C TYR A 22 -7.152 -0.089 -0.382 1.00 0.00 C ATOM 340 O TYR A 22 -5.923 -0.066 -0.437 1.00 0.00 O ATOM 341 CB TYR A 22 -8.032 1.995 -1.426 1.00 0.00 C ATOM 342 CG TYR A 22 -6.851 1.776 -2.374 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.766 0.613 -3.113 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.871 2.740 -2.490 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.655 0.407 -4.006 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.759 2.534 -3.382 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.706 1.377 -4.096 1.00 0.00 C ATOM 348 OH TYR A 22 -3.657 1.182 -4.939 1.00 0.00 O ATOM 0 H TYR A 22 -6.380 2.458 0.474 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.920 0.911 0.261 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.954 1.726 -1.942 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.100 3.056 -1.185 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.533 -0.142 -3.021 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.938 3.650 -1.912 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.577 -0.497 -4.591 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.985 3.281 -3.482 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.059 1.957 -4.901 1.00 0.00 H new ATOM 358 N LYS A 23 -7.890 -1.178 -0.534 1.00 0.00 N ATOM 359 CA LYS A 23 -7.274 -2.471 -0.784 1.00 0.00 C ATOM 360 C LYS A 23 -8.111 -3.239 -1.809 1.00 0.00 C ATOM 361 O LYS A 23 -9.231 -3.656 -1.514 1.00 0.00 O ATOM 362 CB LYS A 23 -7.062 -3.227 0.529 1.00 0.00 C ATOM 363 CG LYS A 23 -8.332 -3.975 0.941 1.00 0.00 C ATOM 364 CD LYS A 23 -8.258 -4.414 2.405 1.00 0.00 C ATOM 365 CE LYS A 23 -9.154 -5.628 2.659 1.00 0.00 C ATOM 366 NZ LYS A 23 -9.085 -6.035 4.081 1.00 0.00 N ATOM 0 H LYS A 23 -8.909 -1.192 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.281 -2.344 -1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.239 -3.933 0.418 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.777 -2.527 1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.201 -3.333 0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.468 -4.848 0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.228 -4.658 2.664 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.563 -3.591 3.051 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.184 -5.390 2.392 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.843 -6.456 2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.699 -6.860 4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.105 -6.282 4.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.403 -5.249 4.683 1.00 0.00 H new ATOM 380 N MET A 24 -7.536 -3.404 -2.991 1.00 0.00 N ATOM 381 CA MET A 24 -8.215 -4.116 -4.061 1.00 0.00 C ATOM 382 C MET A 24 -7.710 -5.556 -4.168 1.00 0.00 C ATOM 383 O MET A 24 -6.504 -5.795 -4.186 1.00 0.00 O ATOM 384 CB MET A 24 -7.978 -3.391 -5.387 1.00 0.00 C ATOM 385 CG MET A 24 -8.696 -4.102 -6.536 1.00 0.00 C ATOM 386 SD MET A 24 -7.515 -4.986 -7.540 1.00 0.00 S ATOM 387 CE MET A 24 -6.918 -3.652 -8.565 1.00 0.00 C ATOM 0 H MET A 24 -6.608 -3.057 -3.232 1.00 0.00 H new ATOM 0 HA MET A 24 -9.281 -4.141 -3.836 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.333 -2.363 -5.312 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.909 -3.345 -5.594 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.438 -4.794 -6.139 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.232 -3.375 -7.146 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.167 -4.033 -9.257 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.748 -3.227 -9.129 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.474 -2.880 -7.936 1.00 0.00 H new ATOM 397 N PHE A 25 -8.659 -6.478 -4.238 1.00 0.00 N ATOM 398 CA PHE A 25 -8.325 -7.889 -4.343 1.00 0.00 C ATOM 399 C PHE A 25 -9.320 -8.622 -5.245 1.00 0.00 C ATOM 400 O PHE A 25 -10.459 -8.183 -5.404 1.00 0.00 O ATOM 401 CB PHE A 25 -8.407 -8.474 -2.932 1.00 0.00 C ATOM 402 CG PHE A 25 -9.835 -8.632 -2.405 1.00 0.00 C ATOM 403 CD1 PHE A 25 -10.533 -9.770 -2.663 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.406 -7.634 -1.679 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.858 -9.916 -2.174 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.731 -7.780 -1.190 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.429 -8.918 -1.448 1.00 0.00 C ATOM 0 H PHE A 25 -9.659 -6.276 -4.224 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.331 -8.005 -4.774 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.918 -9.448 -2.925 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.848 -7.832 -2.251 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.080 -10.563 -3.240 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -9.852 -6.730 -1.474 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -12.412 -10.820 -2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.184 -6.987 -0.613 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.437 -9.029 -1.076 1.00 0.00 H new ATOM 417 N MET A 26 -8.855 -9.725 -5.811 1.00 0.00 N ATOM 418 CA MET A 26 -9.690 -10.523 -6.693 1.00 0.00 C ATOM 419 C MET A 26 -10.462 -11.584 -5.905 1.00 0.00 C ATOM 420 O MET A 26 -9.881 -12.309 -5.100 1.00 0.00 O ATOM 421 CB MET A 26 -8.815 -11.205 -7.746 1.00 0.00 C ATOM 422 CG MET A 26 -8.664 -10.324 -8.988 1.00 0.00 C ATOM 423 SD MET A 26 -8.163 -8.679 -8.511 1.00 0.00 S ATOM 424 CE MET A 26 -7.903 -7.955 -10.122 1.00 0.00 C ATOM 0 H MET A 26 -7.910 -10.086 -5.676 1.00 0.00 H new ATOM 0 HA MET A 26 -10.409 -9.863 -7.178 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.832 -11.418 -7.325 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.256 -12.162 -8.026 1.00 0.00 H new ATOM 0 HG2 MET A 26 -7.926 -10.757 -9.663 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.608 -10.282 -9.532 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.583 -6.919 -10.008 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.134 -8.516 -10.653 1.00 0.00 H new ATOM 0 HE3 MET A 26 -8.833 -7.987 -10.690 1.00 0.00 H new ATOM 434 N VAL A 27 -11.760 -11.641 -6.166 1.00 0.00 N ATOM 435 CA VAL A 27 -12.617 -12.601 -5.492 1.00 0.00 C ATOM 436 C VAL A 27 -12.217 -14.017 -5.911 1.00 0.00 C ATOM 437 O VAL A 27 -12.929 -14.666 -6.676 1.00 0.00 O ATOM 438 CB VAL A 27 -14.086 -12.284 -5.781 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.408 -12.483 -7.263 1.00 0.00 C ATOM 440 CG2 VAL A 27 -15.012 -13.127 -4.901 1.00 0.00 C ATOM 0 H VAL A 27 -12.239 -11.038 -6.835 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.490 -12.534 -4.411 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.257 -11.235 -5.539 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.458 -12.251 -7.442 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.783 -11.822 -7.863 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.213 -13.518 -7.542 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -16.050 -12.882 -5.126 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.838 -14.185 -5.098 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.809 -12.915 -3.851 1.00 0.00 H new ATOM 450 N ALA A 28 -11.080 -14.455 -5.390 1.00 0.00 N ATOM 451 CA ALA A 28 -10.578 -15.783 -5.700 1.00 0.00 C ATOM 452 C ALA A 28 -9.480 -16.154 -4.701 1.00 0.00 C ATOM 453 O ALA A 28 -9.426 -17.287 -4.226 1.00 0.00 O ATOM 454 CB ALA A 28 -10.084 -15.816 -7.148 1.00 0.00 C ATOM 0 H ALA A 28 -10.492 -13.914 -4.756 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.371 -16.525 -5.609 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.707 -16.812 -7.381 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.908 -15.573 -7.819 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.284 -15.086 -7.276 1.00 0.00 H new ATOM 460 N ALA A 29 -8.633 -15.177 -4.412 1.00 0.00 N ATOM 461 CA ALA A 29 -7.540 -15.387 -3.478 1.00 0.00 C ATOM 462 C ALA A 29 -7.685 -14.418 -2.303 1.00 0.00 C ATOM 463 O ALA A 29 -6.994 -13.402 -2.242 1.00 0.00 O ATOM 464 CB ALA A 29 -6.205 -15.222 -4.208 1.00 0.00 C ATOM 0 H ALA A 29 -8.682 -14.238 -4.808 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.569 -16.400 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.385 -15.380 -3.507 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.139 -15.952 -5.014 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.139 -14.216 -4.623 1.00 0.00 H new ATOM 470 N PRO A 30 -8.613 -14.775 -1.374 1.00 0.00 N ATOM 471 CA PRO A 30 -8.858 -13.948 -0.205 1.00 0.00 C ATOM 472 C PRO A 30 -7.728 -14.095 0.817 1.00 0.00 C ATOM 473 O PRO A 30 -7.965 -14.493 1.956 1.00 0.00 O ATOM 474 CB PRO A 30 -10.204 -14.410 0.328 1.00 0.00 C ATOM 475 CG PRO A 30 -10.445 -15.782 -0.281 1.00 0.00 C ATOM 476 CD PRO A 30 -9.450 -15.971 -1.414 1.00 0.00 C ATOM 0 HA PRO A 30 -8.881 -12.884 -0.440 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.196 -14.462 1.417 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.995 -13.714 0.048 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.319 -16.561 0.471 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.467 -15.860 -0.653 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.857 -16.875 -1.274 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.957 -16.068 -2.374 1.00 0.00 H new ATOM 484 N HIS A 31 -6.524 -13.766 0.371 1.00 0.00 N ATOM 485 CA HIS A 31 -5.357 -13.857 1.233 1.00 0.00 C ATOM 486 C HIS A 31 -4.280 -12.889 0.740 1.00 0.00 C ATOM 487 O HIS A 31 -3.750 -12.096 1.516 1.00 0.00 O ATOM 488 CB HIS A 31 -4.861 -15.301 1.325 1.00 0.00 C ATOM 489 CG HIS A 31 -3.572 -15.459 2.096 1.00 0.00 C ATOM 490 ND1 HIS A 31 -3.390 -14.941 3.366 1.00 0.00 N ATOM 491 CD2 HIS A 31 -2.406 -16.083 1.764 1.00 0.00 C ATOM 492 CE1 HIS A 31 -2.165 -15.244 3.770 1.00 0.00 C ATOM 493 NE2 HIS A 31 -1.556 -15.951 2.775 1.00 0.00 N ATOM 0 H HIS A 31 -6.331 -13.436 -0.575 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.625 -13.562 2.248 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.632 -15.910 1.797 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -4.720 -15.691 0.317 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.208 -16.598 0.835 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.726 -14.978 4.720 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.605 -16.318 2.803 1.00 0.00 H new ATOM 501 N VAL A 32 -3.987 -12.987 -0.549 1.00 0.00 N ATOM 502 CA VAL A 32 -2.982 -12.130 -1.155 1.00 0.00 C ATOM 503 C VAL A 32 -3.673 -10.976 -1.883 1.00 0.00 C ATOM 504 O VAL A 32 -4.479 -11.199 -2.785 1.00 0.00 O ATOM 505 CB VAL A 32 -2.074 -12.955 -2.070 1.00 0.00 C ATOM 506 CG1 VAL A 32 -0.980 -12.083 -2.688 1.00 0.00 C ATOM 507 CG2 VAL A 32 -1.469 -14.142 -1.317 1.00 0.00 C ATOM 0 H VAL A 32 -4.428 -13.647 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.341 -11.694 -0.389 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.686 -13.350 -2.881 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.349 -12.694 -3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.438 -11.287 -3.276 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.373 -11.645 -1.896 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.828 -14.711 -1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.879 -13.777 -0.476 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.268 -14.784 -0.947 1.00 0.00 H new ATOM 517 N PRO A 33 -3.324 -9.734 -1.452 1.00 0.00 N ATOM 518 CA PRO A 33 -3.902 -8.544 -2.053 1.00 0.00 C ATOM 519 C PRO A 33 -3.295 -8.275 -3.431 1.00 0.00 C ATOM 520 O PRO A 33 -2.234 -8.805 -3.760 1.00 0.00 O ATOM 521 CB PRO A 33 -3.630 -7.429 -1.056 1.00 0.00 C ATOM 522 CG PRO A 33 -2.512 -7.935 -0.159 1.00 0.00 C ATOM 523 CD PRO A 33 -2.373 -9.431 -0.387 1.00 0.00 C ATOM 0 HA PRO A 33 -4.972 -8.643 -2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.336 -6.512 -1.566 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.523 -7.198 -0.475 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.577 -7.425 -0.390 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.738 -7.728 0.887 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.356 -9.694 -0.678 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.601 -9.992 0.519 1.00 0.00 H new ATOM 531 N VAL A 34 -3.993 -7.451 -4.199 1.00 0.00 N ATOM 532 CA VAL A 34 -3.535 -7.106 -5.535 1.00 0.00 C ATOM 533 C VAL A 34 -2.824 -5.752 -5.491 1.00 0.00 C ATOM 534 O VAL A 34 -1.673 -5.637 -5.909 1.00 0.00 O ATOM 535 CB VAL A 34 -4.711 -7.132 -6.514 1.00 0.00 C ATOM 536 CG1 VAL A 34 -4.276 -6.670 -7.906 1.00 0.00 C ATOM 537 CG2 VAL A 34 -5.346 -8.523 -6.571 1.00 0.00 C ATOM 0 H VAL A 34 -4.871 -7.012 -3.922 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.814 -7.841 -5.894 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.465 -6.434 -6.150 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.130 -6.698 -8.582 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.892 -5.651 -7.848 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.495 -7.331 -8.281 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.179 -8.514 -7.274 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.602 -9.249 -6.899 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.710 -8.798 -5.581 1.00 0.00 H new ATOM 547 N LYS A 35 -3.540 -4.760 -4.981 1.00 0.00 N ATOM 548 CA LYS A 35 -2.991 -3.418 -4.877 1.00 0.00 C ATOM 549 C LYS A 35 -3.470 -2.776 -3.573 1.00 0.00 C ATOM 550 O LYS A 35 -4.613 -2.972 -3.163 1.00 0.00 O ATOM 551 CB LYS A 35 -3.332 -2.602 -6.126 1.00 0.00 C ATOM 552 CG LYS A 35 -2.637 -3.176 -7.362 1.00 0.00 C ATOM 553 CD LYS A 35 -2.937 -2.331 -8.602 1.00 0.00 C ATOM 554 CE LYS A 35 -2.294 -2.940 -9.849 1.00 0.00 C ATOM 555 NZ LYS A 35 -2.599 -2.119 -11.042 1.00 0.00 N ATOM 0 H LYS A 35 -4.495 -4.859 -4.636 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.902 -3.453 -4.835 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.411 -2.599 -6.280 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.028 -1.565 -5.982 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.561 -3.213 -7.194 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.969 -4.201 -7.527 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.015 -2.257 -8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.564 -1.317 -8.455 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.215 -3.008 -9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.661 -3.956 -9.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.155 -2.546 -11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.629 -2.076 -11.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.227 -1.157 -10.906 1.00 0.00 H new ATOM 569 N ARG A 36 -2.571 -2.022 -2.958 1.00 0.00 N ATOM 570 CA ARG A 36 -2.887 -1.349 -1.709 1.00 0.00 C ATOM 571 C ARG A 36 -2.228 0.031 -1.668 1.00 0.00 C ATOM 572 O ARG A 36 -1.029 0.158 -1.913 1.00 0.00 O ATOM 573 CB ARG A 36 -2.413 -2.169 -0.507 1.00 0.00 C ATOM 574 CG ARG A 36 -3.363 -3.336 -0.231 1.00 0.00 C ATOM 575 CD ARG A 36 -2.662 -4.437 0.567 1.00 0.00 C ATOM 576 NE ARG A 36 -1.829 -3.838 1.633 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.869 -4.496 2.296 1.00 0.00 C ATOM 578 NH1 ARG A 36 -0.614 -5.779 2.007 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.164 -3.871 3.249 1.00 0.00 N ATOM 0 H ARG A 36 -1.624 -1.862 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.970 -1.240 -1.656 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.409 -2.549 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.352 -1.529 0.373 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.232 -2.979 0.321 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.729 -3.742 -1.174 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.402 -5.107 1.005 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.041 -5.039 -0.096 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.996 -2.862 1.879 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.151 -6.255 1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.117 -6.280 2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.358 -2.894 3.469 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.567 -4.372 3.754 1.00 0.00 H new ATOM 593 N GLY A 37 -3.040 1.030 -1.356 1.00 0.00 N ATOM 594 CA GLY A 37 -2.551 2.396 -1.279 1.00 0.00 C ATOM 595 C GLY A 37 -3.553 3.298 -0.556 1.00 0.00 C ATOM 596 O GLY A 37 -4.407 2.813 0.186 1.00 0.00 O ATOM 0 H GLY A 37 -4.034 0.921 -1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.595 2.415 -0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.371 2.779 -2.284 1.00 0.00 H new ATOM 600 N CYS A 38 -3.416 4.593 -0.796 1.00 0.00 N ATOM 601 CA CYS A 38 -4.298 5.567 -0.176 1.00 0.00 C ATOM 602 C CYS A 38 -5.388 5.937 -1.184 1.00 0.00 C ATOM 603 O CYS A 38 -5.276 5.623 -2.368 1.00 0.00 O ATOM 604 CB CYS A 38 -3.530 6.797 0.312 1.00 0.00 C ATOM 605 SG CYS A 38 -2.420 6.494 1.734 1.00 0.00 S ATOM 0 H CYS A 38 -2.707 4.991 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.757 5.132 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.939 7.190 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.247 7.570 0.587 1.00 0.00 H new ATOM 610 N ILE A 39 -6.418 6.600 -0.677 1.00 0.00 N ATOM 611 CA ILE A 39 -7.527 7.017 -1.518 1.00 0.00 C ATOM 612 C ILE A 39 -8.304 8.131 -0.815 1.00 0.00 C ATOM 613 O ILE A 39 -8.232 8.268 0.405 1.00 0.00 O ATOM 614 CB ILE A 39 -8.390 5.813 -1.902 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.167 6.085 -3.192 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.313 5.411 -0.750 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.526 4.778 -3.901 1.00 0.00 C ATOM 0 H ILE A 39 -6.507 6.858 0.306 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.159 7.429 -2.458 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.731 4.967 -2.096 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.076 6.640 -2.963 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.570 6.711 -3.855 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.915 4.553 -1.049 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.714 5.148 0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.968 6.245 -0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -10.078 4.999 -4.815 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.613 4.237 -4.150 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -10.143 4.165 -3.244 1.00 0.00 H new ATOM 629 N ASP A 40 -9.029 8.899 -1.615 1.00 0.00 N ATOM 630 CA ASP A 40 -9.818 9.998 -1.085 1.00 0.00 C ATOM 631 C ASP A 40 -11.290 9.583 -1.032 1.00 0.00 C ATOM 632 O ASP A 40 -11.955 9.770 -0.014 1.00 0.00 O ATOM 633 CB ASP A 40 -9.708 11.236 -1.976 1.00 0.00 C ATOM 634 CG ASP A 40 -10.507 12.450 -1.498 1.00 0.00 C ATOM 635 OD1 ASP A 40 -10.883 12.449 -0.306 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.724 13.352 -2.336 1.00 0.00 O ATOM 0 H ASP A 40 -9.087 8.782 -2.627 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.440 10.236 -0.091 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.658 11.518 -2.052 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.041 10.973 -2.980 1.00 0.00 H new ATOM 641 N VAL A 41 -11.756 9.027 -2.141 1.00 0.00 N ATOM 642 CA VAL A 41 -13.136 8.584 -2.234 1.00 0.00 C ATOM 643 C VAL A 41 -13.168 7.073 -2.468 1.00 0.00 C ATOM 644 O VAL A 41 -12.543 6.572 -3.401 1.00 0.00 O ATOM 645 CB VAL A 41 -13.867 9.373 -3.322 1.00 0.00 C ATOM 646 CG1 VAL A 41 -15.321 8.914 -3.450 1.00 0.00 C ATOM 647 CG2 VAL A 41 -13.789 10.878 -3.055 1.00 0.00 C ATOM 0 H VAL A 41 -11.201 8.873 -2.983 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.663 8.779 -1.300 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.368 9.175 -4.271 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -15.817 9.491 -4.230 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -15.347 7.856 -3.709 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -15.836 9.068 -2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -14.316 11.415 -3.843 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -14.250 11.101 -2.093 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -12.745 11.191 -3.039 1.00 0.00 H new ATOM 657 N CYS A 42 -13.903 6.388 -1.604 1.00 0.00 N ATOM 658 CA CYS A 42 -14.024 4.943 -1.705 1.00 0.00 C ATOM 659 C CYS A 42 -15.018 4.622 -2.823 1.00 0.00 C ATOM 660 O CYS A 42 -16.193 4.974 -2.734 1.00 0.00 O ATOM 661 CB CYS A 42 -14.441 4.316 -0.373 1.00 0.00 C ATOM 662 SG CYS A 42 -14.378 2.488 -0.333 1.00 0.00 S ATOM 0 H CYS A 42 -14.421 6.807 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.054 4.510 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.795 4.705 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.456 4.636 -0.139 1.00 0.00 H new ATOM 667 N PRO A 43 -14.496 3.938 -3.876 1.00 0.00 N ATOM 668 CA PRO A 43 -15.324 3.565 -5.010 1.00 0.00 C ATOM 669 C PRO A 43 -16.240 2.391 -4.658 1.00 0.00 C ATOM 670 O PRO A 43 -16.189 1.872 -3.544 1.00 0.00 O ATOM 671 CB PRO A 43 -14.342 3.238 -6.124 1.00 0.00 C ATOM 672 CG PRO A 43 -13.006 2.991 -5.442 1.00 0.00 C ATOM 673 CD PRO A 43 -13.109 3.504 -4.015 1.00 0.00 C ATOM 0 HA PRO A 43 -16.002 4.362 -5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.664 2.359 -6.683 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.271 4.060 -6.836 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.765 1.928 -5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.205 3.503 -5.975 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.864 2.723 -3.295 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.417 4.328 -3.839 1.00 0.00 H new ATOM 681 N LYS A 44 -17.057 2.007 -5.628 1.00 0.00 N ATOM 682 CA LYS A 44 -17.983 0.904 -5.434 1.00 0.00 C ATOM 683 C LYS A 44 -17.254 -0.418 -5.683 1.00 0.00 C ATOM 684 O LYS A 44 -16.124 -0.426 -6.167 1.00 0.00 O ATOM 685 CB LYS A 44 -19.229 1.093 -6.301 1.00 0.00 C ATOM 686 CG LYS A 44 -20.439 0.387 -5.684 1.00 0.00 C ATOM 687 CD LYS A 44 -21.743 1.069 -6.102 1.00 0.00 C ATOM 688 CE LYS A 44 -21.999 0.890 -7.600 1.00 0.00 C ATOM 689 NZ LYS A 44 -23.319 1.447 -7.970 1.00 0.00 N ATOM 0 H LYS A 44 -17.097 2.440 -6.551 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.340 0.882 -4.404 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.441 2.156 -6.412 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -19.044 0.699 -7.300 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -20.454 -0.657 -5.997 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.353 0.393 -4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -22.574 0.651 -5.535 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.695 2.131 -5.862 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -21.215 1.387 -8.171 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -21.959 -0.168 -7.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -23.477 1.317 -8.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -24.065 0.954 -7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -23.344 2.461 -7.742 1.00 0.00 H new ATOM 703 N SER A 45 -17.932 -1.504 -5.341 1.00 0.00 N ATOM 704 CA SER A 45 -17.363 -2.828 -5.522 1.00 0.00 C ATOM 705 C SER A 45 -18.097 -3.564 -6.645 1.00 0.00 C ATOM 706 O SER A 45 -19.225 -3.215 -6.987 1.00 0.00 O ATOM 707 CB SER A 45 -17.430 -3.638 -4.225 1.00 0.00 C ATOM 708 OG SER A 45 -16.450 -3.214 -3.280 1.00 0.00 O ATOM 0 H SER A 45 -18.870 -1.494 -4.940 1.00 0.00 H new ATOM 0 HA SER A 45 -16.314 -2.715 -5.795 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.423 -3.539 -3.787 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.284 -4.695 -4.449 1.00 0.00 H new ATOM 0 HG SER A 45 -16.526 -3.754 -2.465 1.00 0.00 H new ATOM 714 N SER A 46 -17.426 -4.570 -7.187 1.00 0.00 N ATOM 715 CA SER A 46 -18.000 -5.358 -8.264 1.00 0.00 C ATOM 716 C SER A 46 -18.027 -6.837 -7.874 1.00 0.00 C ATOM 717 O SER A 46 -17.660 -7.194 -6.755 1.00 0.00 O ATOM 718 CB SER A 46 -17.216 -5.167 -9.565 1.00 0.00 C ATOM 719 OG SER A 46 -15.873 -5.630 -9.452 1.00 0.00 O ATOM 0 H SER A 46 -16.490 -4.857 -6.900 1.00 0.00 H new ATOM 0 HA SER A 46 -19.021 -5.014 -8.432 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.717 -5.702 -10.372 1.00 0.00 H new ATOM 0 HB3 SER A 46 -17.214 -4.111 -9.835 1.00 0.00 H new ATOM 0 HG SER A 46 -15.632 -5.707 -8.505 1.00 0.00 H new ATOM 725 N LEU A 47 -18.465 -7.657 -8.817 1.00 0.00 N ATOM 726 CA LEU A 47 -18.545 -9.090 -8.586 1.00 0.00 C ATOM 727 C LEU A 47 -17.183 -9.725 -8.875 1.00 0.00 C ATOM 728 O LEU A 47 -16.930 -10.863 -8.484 1.00 0.00 O ATOM 729 CB LEU A 47 -19.692 -9.700 -9.393 1.00 0.00 C ATOM 730 CG LEU A 47 -21.075 -9.085 -9.164 1.00 0.00 C ATOM 731 CD1 LEU A 47 -22.106 -9.681 -10.124 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.503 -9.229 -7.702 1.00 0.00 C ATOM 0 H LEU A 47 -18.769 -7.357 -9.743 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.778 -9.295 -7.541 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.450 -9.616 -10.452 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.747 -10.764 -9.162 1.00 0.00 H new ATOM 0 HG LEU A 47 -21.014 -8.018 -9.379 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -23.080 -9.227 -9.940 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.802 -9.484 -11.152 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -22.172 -10.757 -9.965 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.489 -8.784 -7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.542 -10.285 -7.437 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.784 -8.720 -7.060 1.00 0.00 H new ATOM 744 N LEU A 48 -16.343 -8.962 -9.558 1.00 0.00 N ATOM 745 CA LEU A 48 -15.014 -9.436 -9.905 1.00 0.00 C ATOM 746 C LEU A 48 -14.000 -8.875 -8.905 1.00 0.00 C ATOM 747 O LEU A 48 -13.418 -9.622 -8.120 1.00 0.00 O ATOM 748 CB LEU A 48 -14.689 -9.104 -11.362 1.00 0.00 C ATOM 749 CG LEU A 48 -13.281 -9.471 -11.837 1.00 0.00 C ATOM 750 CD1 LEU A 48 -13.059 -10.983 -11.774 1.00 0.00 C ATOM 751 CD2 LEU A 48 -13.010 -8.909 -13.233 1.00 0.00 C ATOM 0 H LEU A 48 -16.557 -8.018 -9.881 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.967 -10.523 -9.833 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.410 -9.615 -12.000 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.834 -8.034 -11.511 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.561 -9.011 -11.160 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.051 -11.217 -12.117 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.182 -11.326 -10.747 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.785 -11.484 -12.414 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -12.003 -9.184 -13.547 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.734 -9.319 -13.937 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -13.099 -7.823 -13.212 1.00 0.00 H new ATOM 763 N VAL A 49 -13.820 -7.564 -8.967 1.00 0.00 N ATOM 764 CA VAL A 49 -12.887 -6.894 -8.077 1.00 0.00 C ATOM 765 C VAL A 49 -13.635 -6.403 -6.837 1.00 0.00 C ATOM 766 O VAL A 49 -14.775 -5.951 -6.933 1.00 0.00 O ATOM 767 CB VAL A 49 -12.166 -5.770 -8.825 1.00 0.00 C ATOM 768 CG1 VAL A 49 -11.012 -5.210 -7.991 1.00 0.00 C ATOM 769 CG2 VAL A 49 -11.673 -6.249 -10.192 1.00 0.00 C ATOM 0 H VAL A 49 -14.304 -6.948 -9.620 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.117 -7.587 -7.738 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.882 -4.965 -8.991 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -10.516 -4.413 -8.545 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -11.400 -4.813 -7.053 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -10.296 -6.005 -7.780 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.164 -5.431 -10.702 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.980 -7.080 -10.058 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.523 -6.578 -10.790 1.00 0.00 H new ATOM 779 N LYS A 50 -12.964 -6.509 -5.699 1.00 0.00 N ATOM 780 CA LYS A 50 -13.551 -6.081 -4.441 1.00 0.00 C ATOM 781 C LYS A 50 -12.687 -4.976 -3.830 1.00 0.00 C ATOM 782 O LYS A 50 -11.551 -5.222 -3.427 1.00 0.00 O ATOM 783 CB LYS A 50 -13.763 -7.279 -3.514 1.00 0.00 C ATOM 784 CG LYS A 50 -15.029 -8.050 -3.896 1.00 0.00 C ATOM 785 CD LYS A 50 -16.239 -7.541 -3.110 1.00 0.00 C ATOM 786 CE LYS A 50 -17.491 -8.355 -3.443 1.00 0.00 C ATOM 787 NZ LYS A 50 -18.677 -7.781 -2.769 1.00 0.00 N ATOM 0 H LYS A 50 -12.019 -6.885 -5.622 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.541 -5.657 -4.607 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.899 -7.942 -3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.839 -6.936 -2.482 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.215 -7.945 -4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.885 -9.113 -3.701 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.035 -7.602 -2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.412 -6.490 -3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.648 -8.366 -4.522 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.353 -9.390 -3.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -19.518 -8.345 -3.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -18.531 -7.793 -1.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -18.817 -6.801 -3.088 1.00 0.00 H new ATOM 801 N TYR A 51 -13.258 -3.781 -3.780 1.00 0.00 N ATOM 802 CA TYR A 51 -12.554 -2.638 -3.224 1.00 0.00 C ATOM 803 C TYR A 51 -13.070 -2.305 -1.823 1.00 0.00 C ATOM 804 O TYR A 51 -14.109 -1.664 -1.675 1.00 0.00 O ATOM 805 CB TYR A 51 -12.855 -1.464 -4.157 1.00 0.00 C ATOM 806 CG TYR A 51 -11.946 -1.397 -5.386 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.736 -0.738 -5.314 1.00 0.00 C ATOM 808 CD2 TYR A 51 -12.337 -1.995 -6.567 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.880 -0.675 -6.471 1.00 0.00 C ATOM 810 CE2 TYR A 51 -11.481 -1.932 -7.724 1.00 0.00 C ATOM 811 CZ TYR A 51 -10.295 -1.275 -7.618 1.00 0.00 C ATOM 812 OH TYR A 51 -9.487 -1.216 -8.711 1.00 0.00 O ATOM 0 H TYR A 51 -14.200 -3.580 -4.115 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.487 -2.846 -3.144 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.891 -1.532 -4.488 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.760 -0.534 -3.596 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.431 -0.269 -4.390 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -13.285 -2.510 -6.624 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.930 -0.163 -6.428 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -11.774 -2.396 -8.654 1.00 0.00 H new ATOM 0 HH TYR A 51 -9.911 -1.689 -9.457 1.00 0.00 H new ATOM 822 N VAL A 52 -12.318 -2.756 -0.828 1.00 0.00 N ATOM 823 CA VAL A 52 -12.686 -2.514 0.556 1.00 0.00 C ATOM 824 C VAL A 52 -11.798 -1.408 1.130 1.00 0.00 C ATOM 825 O VAL A 52 -10.577 -1.450 0.985 1.00 0.00 O ATOM 826 CB VAL A 52 -12.608 -3.817 1.354 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.756 -3.551 2.854 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.656 -4.820 0.869 1.00 0.00 C ATOM 0 H VAL A 52 -11.456 -3.287 -0.954 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.718 -2.169 0.622 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.624 -4.254 1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.697 -4.494 3.398 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.956 -2.889 3.187 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.720 -3.081 3.047 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.579 -5.737 1.453 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.652 -4.394 0.992 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.485 -5.044 -0.184 1.00 0.00 H new ATOM 838 N CYS A 53 -12.445 -0.444 1.768 1.00 0.00 N ATOM 839 CA CYS A 53 -11.729 0.671 2.364 1.00 0.00 C ATOM 840 C CYS A 53 -11.934 0.620 3.879 1.00 0.00 C ATOM 841 O CYS A 53 -12.839 -0.059 4.364 1.00 0.00 O ATOM 842 CB CYS A 53 -12.175 2.010 1.773 1.00 0.00 C ATOM 843 SG CYS A 53 -12.476 1.991 -0.032 1.00 0.00 S ATOM 0 H CYS A 53 -13.458 -0.412 1.885 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.666 0.585 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.089 2.327 2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.414 2.759 1.992 1.00 0.00 H new ATOM 848 N CYS A 54 -11.080 1.345 4.585 1.00 0.00 N ATOM 849 CA CYS A 54 -11.156 1.391 6.035 1.00 0.00 C ATOM 850 C CYS A 54 -10.603 2.738 6.503 1.00 0.00 C ATOM 851 O CYS A 54 -9.713 3.302 5.870 1.00 0.00 O ATOM 852 CB CYS A 54 -10.415 0.216 6.678 1.00 0.00 C ATOM 853 SG CYS A 54 -8.861 -0.263 5.838 1.00 0.00 S ATOM 0 H CYS A 54 -10.331 1.906 4.180 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.195 1.297 6.350 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.188 0.470 7.713 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.081 -0.647 6.700 1.00 0.00 H new ATOM 858 N ASN A 55 -11.155 3.216 7.610 1.00 0.00 N ATOM 859 CA ASN A 55 -10.729 4.487 8.170 1.00 0.00 C ATOM 860 C ASN A 55 -9.846 4.230 9.393 1.00 0.00 C ATOM 861 O ASN A 55 -10.061 4.817 10.452 1.00 0.00 O ATOM 862 CB ASN A 55 -11.930 5.321 8.621 1.00 0.00 C ATOM 863 CG ASN A 55 -12.826 4.523 9.570 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.660 4.534 10.778 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.783 3.831 8.957 1.00 0.00 N ATOM 0 H ASN A 55 -11.893 2.745 8.133 1.00 0.00 H new ATOM 0 HA ASN A 55 -10.183 5.029 7.398 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.582 6.226 9.119 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.506 5.636 7.751 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.433 3.266 9.503 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.867 3.866 7.941 1.00 0.00 H new ATOM 872 N THR A 56 -8.872 3.352 9.206 1.00 0.00 N ATOM 873 CA THR A 56 -7.956 3.010 10.280 1.00 0.00 C ATOM 874 C THR A 56 -6.532 2.859 9.740 1.00 0.00 C ATOM 875 O THR A 56 -6.340 2.503 8.579 1.00 0.00 O ATOM 876 CB THR A 56 -8.482 1.747 10.966 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.165 1.048 9.930 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.575 2.051 11.993 1.00 0.00 C ATOM 0 H THR A 56 -8.697 2.867 8.326 1.00 0.00 H new ATOM 0 HA THR A 56 -7.905 3.805 11.024 1.00 0.00 H new ATOM 0 HB THR A 56 -7.657 1.230 11.456 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.536 0.215 10.287 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.913 1.121 12.450 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.177 2.711 12.764 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.415 2.538 11.497 1.00 0.00 H new ATOM 886 N ASP A 57 -5.571 3.138 10.609 1.00 0.00 N ATOM 887 CA ASP A 57 -4.171 3.038 10.233 1.00 0.00 C ATOM 888 C ASP A 57 -3.782 1.563 10.122 1.00 0.00 C ATOM 889 O ASP A 57 -4.366 0.711 10.789 1.00 0.00 O ATOM 890 CB ASP A 57 -3.271 3.686 11.287 1.00 0.00 C ATOM 891 CG ASP A 57 -3.540 5.171 11.543 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.965 5.845 10.579 1.00 0.00 O ATOM 893 OD2 ASP A 57 -3.314 5.598 12.695 1.00 0.00 O ATOM 0 H ASP A 57 -5.734 3.433 11.572 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.039 3.552 9.281 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.388 3.144 12.225 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.232 3.568 10.978 1.00 0.00 H new ATOM 898 N LYS A 58 -2.797 1.307 9.273 1.00 0.00 N ATOM 899 CA LYS A 58 -2.322 -0.051 9.065 1.00 0.00 C ATOM 900 C LYS A 58 -3.517 -1.006 9.044 1.00 0.00 C ATOM 901 O LYS A 58 -3.488 -2.057 9.683 1.00 0.00 O ATOM 902 CB LYS A 58 -1.263 -0.414 10.108 1.00 0.00 C ATOM 903 CG LYS A 58 -1.821 -0.278 11.526 1.00 0.00 C ATOM 904 CD LYS A 58 -0.835 -0.830 12.558 1.00 0.00 C ATOM 905 CE LYS A 58 -1.378 -0.665 13.978 1.00 0.00 C ATOM 906 NZ LYS A 58 -0.418 -1.204 14.967 1.00 0.00 N ATOM 0 H LYS A 58 -2.315 2.017 8.721 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.826 -0.138 8.098 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.921 -1.436 9.944 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.395 0.235 9.991 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.028 0.770 11.740 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.768 -0.812 11.601 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.646 -1.885 12.358 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.120 -0.312 12.467 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.565 0.389 14.182 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -2.333 -1.182 14.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.803 -1.084 15.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.260 -2.215 14.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.484 -0.693 14.889 1.00 0.00 H new ATOM 920 N CYS A 59 -4.540 -0.608 8.302 1.00 0.00 N ATOM 921 CA CYS A 59 -5.743 -1.415 8.190 1.00 0.00 C ATOM 922 C CYS A 59 -5.688 -2.176 6.863 1.00 0.00 C ATOM 923 O CYS A 59 -5.948 -3.378 6.821 1.00 0.00 O ATOM 924 CB CYS A 59 -7.009 -0.565 8.308 1.00 0.00 C ATOM 925 SG CYS A 59 -7.362 0.491 6.855 1.00 0.00 S ATOM 0 H CYS A 59 -4.560 0.263 7.772 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.785 -2.126 9.015 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.860 -1.226 8.474 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.922 0.071 9.189 1.00 0.00 H new ATOM 930 N ASN A 60 -5.347 -1.445 5.812 1.00 0.00 N ATOM 931 CA ASN A 60 -5.254 -2.036 4.488 1.00 0.00 C ATOM 932 C ASN A 60 -3.918 -2.769 4.354 1.00 0.00 C ATOM 933 O ASN A 60 -3.246 -3.030 5.350 1.00 0.00 O ATOM 934 CB ASN A 60 -5.315 -0.962 3.400 1.00 0.00 C ATOM 935 CG ASN A 60 -4.017 -0.154 3.354 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.377 0.100 4.361 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.665 0.235 2.132 1.00 0.00 N ATOM 0 H ASN A 60 -5.132 -0.449 5.850 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.092 -2.722 4.365 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.491 -1.430 2.431 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.156 -0.295 3.589 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.814 0.780 1.996 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.246 -0.012 1.331 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.520 -11.339 -4.811 1.00 0.00 O HETATM 948 O HOH A 62 -7.668 -18.659 -2.676 1.00 0.00 O