USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 344 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 37 HIS : no HE2:sc= -1.81 K(o=-2.1,f=-3.2!) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= -0.305 USER MOD Set 2.1: A 16 ASN : amide:sc= 0.661 K(o=1.2,f=-8.7!) USER MOD Set 2.2: A 18 THR OG1 : rot 180:sc= 0.276 USER MOD Set 2.3: A 21 LYS NZ :NH3+ -147:sc= 0.289 (180deg=0) USER MOD Set 3.1: A 9 LYS NZ :NH3+ -172:sc= -2.42! (180deg=-3.88!) USER MOD Set 3.2: A 26 THR OG1 : rot -78:sc= 1.75 USER MOD Set 4.1: A 7 SER OG : rot -89:sc= 2 USER MOD Set 4.2: A 42 LYS NZ :NH3+ -179:sc= 1.96 (180deg=0.935) USER MOD Set 5.1: A 5 THR OG1 : rot -120:sc= -0.523 USER MOD Set 5.2: A 47 LYS NZ :NH3+ 132:sc=2.68e-05 (180deg=-0.0588) USER MOD Single : A 1 ARG N :NH3+ 151:sc= 2.13 (180deg=0.68) USER MOD Single : A 2 MET CE :methyl -161:sc= -0.166 (180deg=-0.645) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= 1.16 (180deg=1.04) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.74 K(o=0.74,f=-3.4!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 22 ASN : amide:sc= 0.221 K(o=0.22,f=-4.6!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0521 USER MOD Single : A 33 SER OG : rot 16:sc= 0.716 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.689 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.257 -6.371 3.979 1.00 0.00 N ATOM 2 CA ARG A 1 13.847 -6.732 4.212 1.00 0.00 C ATOM 3 C ARG A 1 12.898 -5.865 3.413 1.00 0.00 C ATOM 4 O ARG A 1 13.253 -4.778 2.967 1.00 0.00 O ATOM 5 CB ARG A 1 13.496 -6.624 5.686 1.00 0.00 C ATOM 6 CG ARG A 1 14.093 -7.690 6.565 1.00 0.00 C ATOM 7 CD ARG A 1 14.353 -7.138 7.945 1.00 0.00 C ATOM 8 NE ARG A 1 13.166 -6.577 8.606 1.00 0.00 N ATOM 9 CZ ARG A 1 13.232 -5.523 9.440 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.397 -4.878 9.612 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.129 -5.095 10.071 1.00 0.00 N ATOM 0 H1 ARG A 1 15.817 -6.591 4.827 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.625 -6.913 3.171 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.326 -5.354 3.774 1.00 0.00 H new ATOM 0 HA ARG A 1 13.733 -7.764 3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.822 -5.650 6.051 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.411 -6.656 5.788 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.416 -8.542 6.627 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.024 -8.053 6.129 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.761 -7.932 8.570 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.116 -6.363 7.876 1.00 0.00 H new ATOM 0 HE ARG A 1 12.257 -7.003 8.426 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.230 -5.187 9.111 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.449 -4.079 10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.238 -5.568 9.919 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.181 -4.296 10.703 1.00 0.00 H new ATOM 27 N MET A 2 11.694 -6.373 3.239 1.00 0.00 N ATOM 28 CA MET A 2 10.604 -5.661 2.618 1.00 0.00 C ATOM 29 C MET A 2 9.642 -5.307 3.685 1.00 0.00 C ATOM 30 O MET A 2 8.981 -6.164 4.258 1.00 0.00 O ATOM 31 CB MET A 2 9.918 -6.506 1.549 1.00 0.00 C ATOM 32 CG MET A 2 10.751 -6.706 0.307 1.00 0.00 C ATOM 33 SD MET A 2 9.958 -7.748 -0.936 1.00 0.00 S ATOM 34 CE MET A 2 9.735 -9.288 -0.042 1.00 0.00 C ATOM 0 H MET A 2 11.444 -7.317 3.535 1.00 0.00 H new ATOM 0 HA MET A 2 10.984 -4.769 2.120 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.672 -7.480 1.971 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.977 -6.031 1.272 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.971 -5.733 -0.133 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.705 -7.152 0.588 1.00 0.00 H new ATOM 0 HE1 MET A 2 9.580 -10.101 -0.751 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.623 -9.493 0.556 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.867 -9.206 0.612 1.00 0.00 H new ATOM 44 N CYS A 3 9.640 -4.080 4.010 1.00 0.00 N ATOM 45 CA CYS A 3 8.785 -3.561 5.012 1.00 0.00 C ATOM 46 C CYS A 3 7.449 -3.193 4.432 1.00 0.00 C ATOM 47 O CYS A 3 7.353 -2.300 3.580 1.00 0.00 O ATOM 48 CB CYS A 3 9.440 -2.376 5.703 1.00 0.00 C ATOM 49 SG CYS A 3 10.525 -2.814 7.112 1.00 0.00 S ATOM 0 H CYS A 3 10.247 -3.382 3.580 1.00 0.00 H new ATOM 0 HA CYS A 3 8.614 -4.333 5.762 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.026 -1.824 4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.659 -1.704 6.059 1.00 0.00 H new ATOM 54 N LYS A 4 6.433 -3.881 4.891 1.00 0.00 N ATOM 55 CA LYS A 4 5.096 -3.683 4.426 1.00 0.00 C ATOM 56 C LYS A 4 4.406 -2.671 5.345 1.00 0.00 C ATOM 57 O LYS A 4 4.186 -2.926 6.519 1.00 0.00 O ATOM 58 CB LYS A 4 4.357 -5.034 4.412 1.00 0.00 C ATOM 59 CG LYS A 4 3.022 -4.992 3.705 1.00 0.00 C ATOM 60 CD LYS A 4 2.349 -6.359 3.598 1.00 0.00 C ATOM 61 CE LYS A 4 1.926 -6.925 4.948 1.00 0.00 C ATOM 62 NZ LYS A 4 1.251 -8.245 4.811 1.00 0.00 N ATOM 0 H LYS A 4 6.520 -4.602 5.607 1.00 0.00 H new ATOM 0 HA LYS A 4 5.091 -3.289 3.410 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.990 -5.779 3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.203 -5.364 5.439 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.359 -4.309 4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.162 -4.585 2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.473 -6.276 2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.033 -7.057 3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.802 -7.030 5.588 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.254 -6.223 5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.177 -8.696 5.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.299 -8.109 4.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.805 -8.854 4.176 1.00 0.00 H new ATOM 76 N THR A 5 4.142 -1.524 4.806 1.00 0.00 N ATOM 77 CA THR A 5 3.572 -0.406 5.513 1.00 0.00 C ATOM 78 C THR A 5 2.169 -0.080 4.959 1.00 0.00 C ATOM 79 O THR A 5 1.997 0.000 3.777 1.00 0.00 O ATOM 80 CB THR A 5 4.538 0.779 5.321 1.00 0.00 C ATOM 81 OG1 THR A 5 5.799 0.456 5.961 1.00 0.00 O ATOM 82 CG2 THR A 5 3.984 2.092 5.843 1.00 0.00 C ATOM 0 H THR A 5 4.322 -1.326 3.822 1.00 0.00 H new ATOM 0 HA THR A 5 3.449 -0.628 6.573 1.00 0.00 H new ATOM 0 HB THR A 5 4.682 0.928 4.251 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.992 1.118 6.657 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.713 2.886 5.678 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.060 2.332 5.317 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.781 2.003 6.910 1.00 0.00 H new ATOM 90 N PRO A 6 1.155 0.067 5.816 1.00 0.00 N ATOM 91 CA PRO A 6 -0.213 0.355 5.366 1.00 0.00 C ATOM 92 C PRO A 6 -0.354 1.730 4.695 1.00 0.00 C ATOM 93 O PRO A 6 0.116 2.728 5.216 1.00 0.00 O ATOM 94 CB PRO A 6 -1.042 0.300 6.657 1.00 0.00 C ATOM 95 CG PRO A 6 -0.064 0.523 7.761 1.00 0.00 C ATOM 96 CD PRO A 6 1.251 -0.025 7.283 1.00 0.00 C ATOM 0 HA PRO A 6 -0.534 -0.356 4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.819 1.065 6.659 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.542 -0.663 6.763 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.020 1.584 7.996 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.386 0.019 8.672 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.090 0.556 7.667 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.399 -1.054 7.611 1.00 0.00 H new ATOM 104 N SER A 7 -0.997 1.736 3.530 1.00 0.00 N ATOM 105 CA SER A 7 -1.273 2.960 2.765 1.00 0.00 C ATOM 106 C SER A 7 -2.125 3.945 3.563 1.00 0.00 C ATOM 107 O SER A 7 -3.058 3.519 4.312 1.00 0.00 O ATOM 108 CB SER A 7 -2.021 2.585 1.498 1.00 0.00 C ATOM 109 OG SER A 7 -3.092 1.656 1.804 1.00 0.00 O ATOM 0 H SER A 7 -1.346 0.888 3.083 1.00 0.00 H new ATOM 0 HA SER A 7 -0.322 3.440 2.535 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.429 3.481 1.030 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.334 2.136 0.781 1.00 0.00 H new ATOM 0 HG SER A 7 -2.754 0.738 1.751 1.00 0.00 H new ATOM 115 N GLY A 8 -1.850 5.214 3.400 1.00 0.00 N ATOM 116 CA GLY A 8 -2.584 6.225 4.090 1.00 0.00 C ATOM 117 C GLY A 8 -3.677 6.864 3.247 1.00 0.00 C ATOM 118 O GLY A 8 -4.721 7.222 3.777 1.00 0.00 O ATOM 0 H GLY A 8 -1.114 5.567 2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.032 5.791 4.984 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.894 7.000 4.424 1.00 0.00 H new ATOM 122 N LYS A 9 -3.477 6.977 1.934 1.00 0.00 N ATOM 123 CA LYS A 9 -4.446 7.681 1.110 1.00 0.00 C ATOM 124 C LYS A 9 -5.036 6.811 0.038 1.00 0.00 C ATOM 125 O LYS A 9 -5.595 7.292 -0.964 1.00 0.00 O ATOM 126 CB LYS A 9 -3.834 8.874 0.502 1.00 0.00 C ATOM 127 CG LYS A 9 -2.826 8.590 -0.501 1.00 0.00 C ATOM 128 CD LYS A 9 -2.642 9.785 -1.291 1.00 0.00 C ATOM 129 CE LYS A 9 -2.108 9.408 -2.623 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.802 8.730 -2.519 1.00 0.00 N ATOM 0 H LYS A 9 -2.673 6.599 1.433 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.259 7.980 1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.620 9.478 0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.384 9.477 1.290 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.889 8.296 -0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.139 7.759 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.589 10.313 -1.401 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.954 10.466 -0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.818 8.753 -3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.006 10.301 -3.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.399 8.604 -3.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.156 9.307 -1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.928 7.800 -2.071 1.00 0.00 H new ATOM 193 N TYR A 13 -10.550 -0.641 -3.720 1.00 0.00 N ATOM 194 CA TYR A 13 -10.138 -1.994 -3.470 1.00 0.00 C ATOM 195 C TYR A 13 -8.757 -2.241 -4.016 1.00 0.00 C ATOM 196 O TYR A 13 -8.433 -1.819 -5.134 1.00 0.00 O ATOM 197 CB TYR A 13 -11.109 -2.968 -4.124 1.00 0.00 C ATOM 198 CG TYR A 13 -12.130 -3.557 -3.196 1.00 0.00 C ATOM 199 CD1 TYR A 13 -11.940 -4.825 -2.693 1.00 0.00 C ATOM 200 CD2 TYR A 13 -13.275 -2.865 -2.825 1.00 0.00 C ATOM 201 CE1 TYR A 13 -12.841 -5.403 -1.848 1.00 0.00 C ATOM 202 CE2 TYR A 13 -14.198 -3.438 -1.967 1.00 0.00 C ATOM 203 CZ TYR A 13 -13.974 -4.712 -1.482 1.00 0.00 C ATOM 204 OH TYR A 13 -14.873 -5.292 -0.630 1.00 0.00 O ATOM 0 HA TYR A 13 -10.130 -2.149 -2.391 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.628 -2.454 -4.933 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.539 -3.779 -4.576 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.055 -5.376 -2.975 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.447 -1.870 -3.209 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.666 -6.399 -1.468 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.085 -2.894 -1.679 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.617 -4.675 -0.470 1.00 0.00 H new ATOM 214 N CYS A 14 -7.942 -2.939 -3.266 1.00 0.00 N ATOM 215 CA CYS A 14 -6.635 -3.262 -3.749 1.00 0.00 C ATOM 216 C CYS A 14 -6.678 -4.635 -4.419 1.00 0.00 C ATOM 217 O CYS A 14 -6.214 -5.634 -3.879 1.00 0.00 O ATOM 218 CB CYS A 14 -5.586 -3.215 -2.634 1.00 0.00 C ATOM 219 SG CYS A 14 -3.869 -2.983 -3.217 1.00 0.00 S ATOM 0 H CYS A 14 -8.161 -3.288 -2.333 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.335 -2.513 -4.481 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.837 -2.404 -1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.640 -4.142 -2.062 1.00 0.00 H new ATOM 224 N VAL A 15 -7.430 -4.696 -5.486 1.00 0.00 N ATOM 225 CA VAL A 15 -7.476 -5.858 -6.361 1.00 0.00 C ATOM 226 C VAL A 15 -6.207 -5.957 -7.209 1.00 0.00 C ATOM 227 O VAL A 15 -5.706 -7.046 -7.458 1.00 0.00 O ATOM 228 CB VAL A 15 -8.743 -5.873 -7.283 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.004 -6.085 -6.466 1.00 0.00 C ATOM 230 CG2 VAL A 15 -8.864 -4.582 -8.096 1.00 0.00 C ATOM 0 H VAL A 15 -8.039 -3.934 -5.784 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.540 -6.729 -5.709 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.625 -6.705 -7.977 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.870 -6.092 -7.128 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.941 -7.038 -5.941 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.108 -5.278 -5.741 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.754 -4.629 -8.723 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -8.942 -3.731 -7.419 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.982 -4.465 -8.726 1.00 0.00 H new ATOM 240 N ASN A 16 -5.675 -4.819 -7.592 1.00 0.00 N ATOM 241 CA ASN A 16 -4.498 -4.764 -8.437 1.00 0.00 C ATOM 242 C ASN A 16 -3.408 -4.038 -7.693 1.00 0.00 C ATOM 243 O ASN A 16 -3.603 -2.892 -7.246 1.00 0.00 O ATOM 244 CB ASN A 16 -4.820 -4.023 -9.762 1.00 0.00 C ATOM 245 CG ASN A 16 -3.684 -4.042 -10.810 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.496 -4.141 -10.490 1.00 0.00 O ATOM 247 ND2 ASN A 16 -4.041 -3.893 -12.061 1.00 0.00 N ATOM 0 H ASN A 16 -6.043 -3.905 -7.329 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.174 -5.775 -8.682 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.710 -4.470 -10.204 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.065 -2.986 -9.531 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.332 -3.857 -12.793 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.029 -3.813 -12.303 1.00 0.00 H new ATOM 254 N ASN A 17 -2.269 -4.695 -7.584 1.00 0.00 N ATOM 255 CA ASN A 17 -1.077 -4.170 -6.905 1.00 0.00 C ATOM 256 C ASN A 17 -0.643 -2.844 -7.498 1.00 0.00 C ATOM 257 O ASN A 17 -0.088 -2.026 -6.820 1.00 0.00 O ATOM 258 CB ASN A 17 0.086 -5.171 -7.005 1.00 0.00 C ATOM 259 CG ASN A 17 -0.167 -6.468 -6.256 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.820 -6.490 -5.223 1.00 0.00 O ATOM 261 ND2 ASN A 17 0.323 -7.560 -6.781 1.00 0.00 N ATOM 0 H ASN A 17 -2.133 -5.629 -7.970 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.340 -4.018 -5.858 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.272 -5.397 -8.055 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.991 -4.705 -6.614 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.164 -8.460 -6.328 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.864 -7.512 -7.644 1.00 0.00 H new ATOM 268 N THR A 18 -0.935 -2.637 -8.762 1.00 0.00 N ATOM 269 CA THR A 18 -0.573 -1.428 -9.461 1.00 0.00 C ATOM 270 C THR A 18 -1.336 -0.176 -8.940 1.00 0.00 C ATOM 271 O THR A 18 -0.781 0.921 -8.933 1.00 0.00 O ATOM 272 CB THR A 18 -0.722 -1.637 -10.985 1.00 0.00 C ATOM 273 OG1 THR A 18 0.197 -2.683 -11.384 1.00 0.00 O ATOM 274 CG2 THR A 18 -0.425 -0.375 -11.785 1.00 0.00 C ATOM 0 H THR A 18 -1.436 -3.312 -9.339 1.00 0.00 H new ATOM 0 HA THR A 18 0.476 -1.217 -9.252 1.00 0.00 H new ATOM 0 HB THR A 18 -1.757 -1.907 -11.192 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.120 -2.836 -12.349 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.546 -0.582 -12.848 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.115 0.415 -11.488 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.599 -0.054 -11.592 1.00 0.00 H new ATOM 282 N ASN A 19 -2.559 -0.363 -8.436 1.00 0.00 N ATOM 283 CA ASN A 19 -3.340 0.754 -7.887 1.00 0.00 C ATOM 284 C ASN A 19 -2.660 1.170 -6.600 1.00 0.00 C ATOM 285 O ASN A 19 -2.351 2.355 -6.383 1.00 0.00 O ATOM 286 CB ASN A 19 -4.810 0.304 -7.626 1.00 0.00 C ATOM 287 CG ASN A 19 -5.752 1.394 -7.067 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.585 2.597 -7.305 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.786 0.968 -6.355 1.00 0.00 N ATOM 0 H ASN A 19 -3.028 -1.268 -8.396 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.381 1.591 -8.584 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.229 -0.068 -8.561 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.796 -0.533 -6.927 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.465 1.637 -5.991 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.903 -0.029 -6.172 1.00 0.00 H new ATOM 296 N CYS A 20 -2.335 0.150 -5.804 1.00 0.00 N ATOM 297 CA CYS A 20 -1.623 0.305 -4.544 1.00 0.00 C ATOM 298 C CYS A 20 -0.336 0.982 -4.806 1.00 0.00 C ATOM 299 O CYS A 20 -0.011 1.988 -4.199 1.00 0.00 O ATOM 300 CB CYS A 20 -1.251 -1.053 -3.984 1.00 0.00 C ATOM 301 SG CYS A 20 -0.638 -1.017 -2.290 1.00 0.00 S ATOM 0 H CYS A 20 -2.564 -0.819 -6.024 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.262 0.860 -3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.125 -1.702 -4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.490 -1.500 -4.623 1.00 0.00 H new ATOM 306 N LYS A 21 0.369 0.410 -5.767 1.00 0.00 N ATOM 307 CA LYS A 21 1.672 0.786 -6.140 1.00 0.00 C ATOM 308 C LYS A 21 1.714 2.266 -6.392 1.00 0.00 C ATOM 309 O LYS A 21 2.474 2.962 -5.782 1.00 0.00 O ATOM 310 CB LYS A 21 2.070 0.046 -7.402 1.00 0.00 C ATOM 311 CG LYS A 21 3.499 -0.440 -7.486 1.00 0.00 C ATOM 312 CD LYS A 21 3.650 -1.407 -8.667 1.00 0.00 C ATOM 313 CE LYS A 21 3.288 -0.751 -10.001 1.00 0.00 C ATOM 314 NZ LYS A 21 3.188 -1.749 -11.107 1.00 0.00 N ATOM 0 H LYS A 21 0.006 -0.366 -6.321 1.00 0.00 H new ATOM 0 HA LYS A 21 2.366 0.535 -5.338 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.411 -0.815 -7.513 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.884 0.701 -8.253 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.174 0.407 -7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.778 -0.939 -6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.677 -1.769 -8.709 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.012 -2.276 -8.507 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.339 -0.225 -9.900 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.041 -0.004 -10.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.496 -1.311 -11.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.796 -2.565 -10.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.202 -2.067 -11.200 1.00 0.00 H new ATOM 328 N ASN A 22 0.825 2.736 -7.256 1.00 0.00 N ATOM 329 CA ASN A 22 0.784 4.143 -7.633 1.00 0.00 C ATOM 330 C ASN A 22 0.476 5.021 -6.448 1.00 0.00 C ATOM 331 O ASN A 22 1.096 6.080 -6.275 1.00 0.00 O ATOM 332 CB ASN A 22 -0.211 4.407 -8.767 1.00 0.00 C ATOM 333 CG ASN A 22 0.185 3.727 -10.069 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.378 3.492 -10.334 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.789 3.417 -10.889 1.00 0.00 N ATOM 0 H ASN A 22 0.118 2.159 -7.712 1.00 0.00 H new ATOM 0 HA ASN A 22 1.779 4.396 -8.000 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.199 4.058 -8.466 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.289 5.481 -8.933 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.581 2.967 -11.780 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.755 3.626 -10.636 1.00 0.00 H new ATOM 342 N VAL A 23 -0.446 4.583 -5.609 1.00 0.00 N ATOM 343 CA VAL A 23 -0.793 5.342 -4.414 1.00 0.00 C ATOM 344 C VAL A 23 0.397 5.388 -3.437 1.00 0.00 C ATOM 345 O VAL A 23 0.713 6.443 -2.883 1.00 0.00 O ATOM 346 CB VAL A 23 -2.048 4.783 -3.716 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.393 5.612 -2.496 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.220 4.753 -4.689 1.00 0.00 C ATOM 0 H VAL A 23 -0.966 3.714 -5.729 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.027 6.358 -4.732 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.839 3.765 -3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.282 5.202 -2.017 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.560 5.590 -1.794 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.586 6.641 -2.798 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.101 4.356 -4.185 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.427 5.764 -5.040 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.971 4.117 -5.539 1.00 0.00 H new ATOM 358 N CYS A 24 1.056 4.282 -3.272 1.00 0.00 N ATOM 359 CA CYS A 24 2.238 4.198 -2.441 1.00 0.00 C ATOM 360 C CYS A 24 3.370 5.044 -3.019 1.00 0.00 C ATOM 361 O CYS A 24 4.030 5.783 -2.305 1.00 0.00 O ATOM 362 CB CYS A 24 2.648 2.737 -2.277 1.00 0.00 C ATOM 363 SG CYS A 24 1.446 1.782 -1.333 1.00 0.00 S ATOM 0 H CYS A 24 0.793 3.399 -3.710 1.00 0.00 H new ATOM 0 HA CYS A 24 2.012 4.601 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.773 2.286 -3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.617 2.689 -1.779 1.00 0.00 H new ATOM 368 N ARG A 25 3.535 4.987 -4.324 1.00 0.00 N ATOM 369 CA ARG A 25 4.562 5.760 -5.014 1.00 0.00 C ATOM 370 C ARG A 25 4.289 7.259 -4.899 1.00 0.00 C ATOM 371 O ARG A 25 5.201 8.056 -4.889 1.00 0.00 O ATOM 372 CB ARG A 25 4.672 5.304 -6.464 1.00 0.00 C ATOM 373 CG ARG A 25 5.132 3.853 -6.568 1.00 0.00 C ATOM 374 CD ARG A 25 4.850 3.264 -7.931 1.00 0.00 C ATOM 375 NE ARG A 25 5.723 3.802 -8.961 1.00 0.00 N ATOM 376 CZ ARG A 25 5.345 4.268 -10.167 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.054 4.263 -10.534 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.270 4.736 -11.015 1.00 0.00 N ATOM 0 H ARG A 25 2.966 4.407 -4.940 1.00 0.00 H new ATOM 0 HA ARG A 25 5.524 5.580 -4.535 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.705 5.415 -6.954 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.374 5.947 -6.995 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.201 3.796 -6.363 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.629 3.258 -5.805 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.969 2.181 -7.887 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.812 3.460 -8.200 1.00 0.00 H new ATOM 0 HE ARG A 25 6.721 3.829 -8.750 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.344 3.903 -9.896 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.783 4.619 -11.451 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.254 4.738 -10.746 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.991 5.090 -11.930 1.00 0.00 H new ATOM 392 N THR A 26 3.020 7.626 -4.789 1.00 0.00 N ATOM 393 CA THR A 26 2.659 9.015 -4.579 1.00 0.00 C ATOM 394 C THR A 26 2.776 9.440 -3.104 1.00 0.00 C ATOM 395 O THR A 26 2.983 10.600 -2.807 1.00 0.00 O ATOM 396 CB THR A 26 1.257 9.337 -5.120 1.00 0.00 C ATOM 397 OG1 THR A 26 0.362 8.233 -4.931 1.00 0.00 O ATOM 398 CG2 THR A 26 1.294 9.762 -6.565 1.00 0.00 C ATOM 0 H THR A 26 2.230 6.983 -4.842 1.00 0.00 H new ATOM 0 HA THR A 26 3.384 9.597 -5.148 1.00 0.00 H new ATOM 0 HB THR A 26 0.878 10.182 -4.544 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.530 7.554 -5.618 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.282 9.980 -6.906 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.911 10.655 -6.666 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.716 8.959 -7.170 1.00 0.00 H new ATOM 406 N GLU A 27 2.548 8.502 -2.205 1.00 0.00 N ATOM 407 CA GLU A 27 2.758 8.734 -0.755 1.00 0.00 C ATOM 408 C GLU A 27 4.243 8.893 -0.411 1.00 0.00 C ATOM 409 O GLU A 27 4.601 9.670 0.463 1.00 0.00 O ATOM 410 CB GLU A 27 2.094 7.640 0.117 1.00 0.00 C ATOM 411 CG GLU A 27 0.586 7.770 0.179 1.00 0.00 C ATOM 412 CD GLU A 27 -0.137 6.662 0.935 1.00 0.00 C ATOM 413 OE1 GLU A 27 0.228 6.359 2.056 1.00 0.00 O ATOM 414 OE2 GLU A 27 -1.158 6.160 0.416 1.00 0.00 O ATOM 0 H GLU A 27 2.217 7.565 -2.435 1.00 0.00 H new ATOM 0 HA GLU A 27 2.263 9.676 -0.519 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.353 6.659 -0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.500 7.692 1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.340 8.724 0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.199 7.803 -0.840 1.00 0.00 H new ATOM 421 N GLY A 28 5.086 8.166 -1.110 1.00 0.00 N ATOM 422 CA GLY A 28 6.517 8.283 -0.891 1.00 0.00 C ATOM 423 C GLY A 28 7.167 6.938 -0.696 1.00 0.00 C ATOM 424 O GLY A 28 8.085 6.782 0.110 1.00 0.00 O ATOM 0 H GLY A 28 4.814 7.494 -1.828 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.975 8.787 -1.742 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.701 8.905 -0.015 1.00 0.00 H new ATOM 428 N PHE A 29 6.687 5.965 -1.418 1.00 0.00 N ATOM 429 CA PHE A 29 7.186 4.622 -1.328 1.00 0.00 C ATOM 430 C PHE A 29 7.635 4.166 -2.689 1.00 0.00 C ATOM 431 O PHE A 29 7.077 4.595 -3.694 1.00 0.00 O ATOM 432 CB PHE A 29 6.095 3.681 -0.832 1.00 0.00 C ATOM 433 CG PHE A 29 5.594 3.976 0.539 1.00 0.00 C ATOM 434 CD1 PHE A 29 6.137 3.338 1.627 1.00 0.00 C ATOM 435 CD2 PHE A 29 4.561 4.880 0.737 1.00 0.00 C ATOM 436 CE1 PHE A 29 5.668 3.588 2.890 1.00 0.00 C ATOM 437 CE2 PHE A 29 4.082 5.146 1.994 1.00 0.00 C ATOM 438 CZ PHE A 29 4.637 4.497 3.083 1.00 0.00 C ATOM 0 H PHE A 29 5.931 6.083 -2.092 1.00 0.00 H new ATOM 0 HA PHE A 29 8.021 4.606 -0.627 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.256 3.721 -1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.477 2.661 -0.852 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.942 2.632 1.486 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.126 5.383 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.101 3.077 3.737 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.279 5.855 2.133 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.270 4.697 4.079 1.00 0.00 H new ATOM 448 N PRO A 30 8.648 3.297 -2.751 1.00 0.00 N ATOM 449 CA PRO A 30 9.130 2.757 -4.017 1.00 0.00 C ATOM 450 C PRO A 30 8.067 1.921 -4.734 1.00 0.00 C ATOM 451 O PRO A 30 7.961 1.950 -5.967 1.00 0.00 O ATOM 452 CB PRO A 30 10.315 1.860 -3.620 1.00 0.00 C ATOM 453 CG PRO A 30 10.194 1.646 -2.149 1.00 0.00 C ATOM 454 CD PRO A 30 9.433 2.814 -1.599 1.00 0.00 C ATOM 0 HA PRO A 30 9.398 3.555 -4.709 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.283 0.912 -4.156 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.264 2.335 -3.868 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.674 0.712 -1.936 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.179 1.575 -1.687 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.788 2.517 -0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.103 3.585 -1.220 1.00 0.00 H new ATOM 462 N THR A 31 7.264 1.195 -3.968 1.00 0.00 N ATOM 463 CA THR A 31 6.309 0.315 -4.549 1.00 0.00 C ATOM 464 C THR A 31 5.181 0.035 -3.548 1.00 0.00 C ATOM 465 O THR A 31 5.241 0.477 -2.387 1.00 0.00 O ATOM 466 CB THR A 31 7.014 -1.005 -5.018 1.00 0.00 C ATOM 467 OG1 THR A 31 6.087 -1.933 -5.613 1.00 0.00 O ATOM 468 CG2 THR A 31 7.771 -1.663 -3.863 1.00 0.00 C ATOM 0 H THR A 31 7.269 1.211 -2.948 1.00 0.00 H new ATOM 0 HA THR A 31 5.865 0.783 -5.428 1.00 0.00 H new ATOM 0 HB THR A 31 7.733 -0.725 -5.788 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.567 -2.740 -5.893 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.250 -2.576 -4.216 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.530 -0.977 -3.487 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.073 -1.906 -3.062 1.00 0.00 H new ATOM 476 N GLY A 32 4.193 -0.687 -3.990 1.00 0.00 N ATOM 477 CA GLY A 32 3.057 -0.999 -3.203 1.00 0.00 C ATOM 478 C GLY A 32 2.444 -2.261 -3.705 1.00 0.00 C ATOM 479 O GLY A 32 2.615 -2.609 -4.885 1.00 0.00 O ATOM 0 H GLY A 32 4.163 -1.080 -4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.344 -1.111 -2.157 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.333 -0.185 -3.250 1.00 0.00 H new ATOM 483 N SER A 33 1.775 -2.948 -2.849 1.00 0.00 N ATOM 484 CA SER A 33 1.168 -4.217 -3.146 1.00 0.00 C ATOM 485 C SER A 33 -0.019 -4.489 -2.202 1.00 0.00 C ATOM 486 O SER A 33 -0.134 -3.882 -1.142 1.00 0.00 O ATOM 487 CB SER A 33 2.234 -5.306 -3.089 1.00 0.00 C ATOM 488 OG SER A 33 3.099 -5.232 -4.214 1.00 0.00 O ATOM 0 H SER A 33 1.624 -2.641 -1.888 1.00 0.00 H new ATOM 0 HA SER A 33 0.755 -4.208 -4.155 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.815 -5.204 -2.172 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.757 -6.285 -3.057 1.00 0.00 H new ATOM 0 HG SER A 33 2.996 -4.360 -4.649 1.00 0.00 H new ATOM 494 N CYS A 34 -0.878 -5.385 -2.585 1.00 0.00 N ATOM 495 CA CYS A 34 -2.116 -5.603 -1.887 1.00 0.00 C ATOM 496 C CYS A 34 -2.007 -6.694 -0.843 1.00 0.00 C ATOM 497 O CYS A 34 -1.179 -7.602 -0.953 1.00 0.00 O ATOM 498 CB CYS A 34 -3.198 -5.935 -2.887 1.00 0.00 C ATOM 499 SG CYS A 34 -3.381 -4.683 -4.207 1.00 0.00 S ATOM 0 H CYS A 34 -0.742 -5.990 -3.395 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.368 -4.686 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.978 -6.901 -3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.147 -6.039 -2.362 1.00 0.00 H new ATOM 504 N ASP A 35 -2.856 -6.591 0.153 1.00 0.00 N ATOM 505 CA ASP A 35 -2.889 -7.485 1.281 1.00 0.00 C ATOM 506 C ASP A 35 -4.331 -7.628 1.766 1.00 0.00 C ATOM 507 O ASP A 35 -5.189 -6.752 1.498 1.00 0.00 O ATOM 508 CB ASP A 35 -2.019 -6.864 2.361 1.00 0.00 C ATOM 509 CG ASP A 35 -2.006 -7.586 3.702 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.132 -8.448 3.907 1.00 0.00 O ATOM 511 OD2 ASP A 35 -2.825 -7.231 4.589 1.00 0.00 O ATOM 0 H ASP A 35 -3.564 -5.858 0.199 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.520 -8.477 1.022 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.996 -6.810 1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.353 -5.840 2.525 1.00 0.00 H new ATOM 516 N PHE A 36 -4.608 -8.704 2.445 1.00 0.00 N ATOM 517 CA PHE A 36 -5.903 -8.977 2.971 1.00 0.00 C ATOM 518 C PHE A 36 -5.807 -9.144 4.457 1.00 0.00 C ATOM 519 O PHE A 36 -5.230 -10.100 4.958 1.00 0.00 O ATOM 520 CB PHE A 36 -6.550 -10.207 2.297 1.00 0.00 C ATOM 521 CG PHE A 36 -7.733 -10.813 3.046 1.00 0.00 C ATOM 522 CD1 PHE A 36 -7.821 -12.183 3.189 1.00 0.00 C ATOM 523 CD2 PHE A 36 -8.731 -10.023 3.621 1.00 0.00 C ATOM 524 CE1 PHE A 36 -8.870 -12.763 3.880 1.00 0.00 C ATOM 525 CE2 PHE A 36 -9.780 -10.597 4.313 1.00 0.00 C ATOM 526 CZ PHE A 36 -9.850 -11.969 4.442 1.00 0.00 C ATOM 0 H PHE A 36 -3.920 -9.429 2.650 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.557 -8.133 2.752 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.881 -9.922 1.298 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.787 -10.976 2.173 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.059 -12.813 2.754 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.682 -8.949 3.523 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.922 -13.837 3.980 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.544 -9.973 4.752 1.00 0.00 H new ATOM 0 HZ PHE A 36 -10.669 -12.421 4.981 1.00 0.00 H new ATOM 536 N HIS A 37 -6.358 -8.193 5.151 1.00 0.00 N ATOM 537 CA HIS A 37 -6.371 -8.236 6.585 1.00 0.00 C ATOM 538 C HIS A 37 -7.667 -7.596 7.075 1.00 0.00 C ATOM 539 O HIS A 37 -7.853 -7.363 8.266 1.00 0.00 O ATOM 540 CB HIS A 37 -5.135 -7.478 7.135 1.00 0.00 C ATOM 541 CG HIS A 37 -5.270 -5.989 7.235 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.519 -5.342 8.422 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.146 -5.027 6.309 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.536 -4.051 8.217 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.305 -3.822 6.946 1.00 0.00 N ATOM 0 H HIS A 37 -6.808 -7.372 4.745 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.324 -9.265 6.940 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.904 -7.870 8.126 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.281 -7.704 6.496 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.667 -5.798 9.322 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.956 -5.174 5.256 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.711 -3.297 8.970 1.00 0.00 H new ATOM 554 N VAL A 38 -8.540 -7.300 6.131 1.00 0.00 N ATOM 555 CA VAL A 38 -9.779 -6.582 6.382 1.00 0.00 C ATOM 556 C VAL A 38 -10.821 -7.033 5.413 1.00 0.00 C ATOM 557 O VAL A 38 -10.492 -7.667 4.430 1.00 0.00 O ATOM 558 CB VAL A 38 -9.624 -5.018 6.255 1.00 0.00 C ATOM 559 CG1 VAL A 38 -8.937 -4.410 7.467 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.841 -4.648 4.987 1.00 0.00 C ATOM 0 H VAL A 38 -8.408 -7.555 5.152 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.066 -6.805 7.409 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.632 -4.608 6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.852 -3.331 7.334 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.523 -4.621 8.361 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.942 -4.841 7.576 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.747 -3.564 4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.848 -5.097 5.028 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.371 -5.020 4.110 1.00 0.00 H new ATOM 570 N ALA A 39 -12.068 -6.703 5.687 1.00 0.00 N ATOM 571 CA ALA A 39 -13.159 -7.009 4.791 1.00 0.00 C ATOM 572 C ALA A 39 -13.078 -6.079 3.597 1.00 0.00 C ATOM 573 O ALA A 39 -13.648 -4.993 3.585 1.00 0.00 O ATOM 574 CB ALA A 39 -14.508 -6.899 5.496 1.00 0.00 C ATOM 0 H ALA A 39 -12.350 -6.216 6.537 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.072 -8.041 4.452 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.306 -7.136 4.793 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.540 -7.599 6.331 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.642 -5.883 5.869 1.00 0.00 H new ATOM 580 N GLY A 40 -12.260 -6.473 2.684 1.00 0.00 N ATOM 581 CA GLY A 40 -11.991 -5.738 1.517 1.00 0.00 C ATOM 582 C GLY A 40 -10.600 -6.071 1.076 1.00 0.00 C ATOM 583 O GLY A 40 -10.131 -7.182 1.317 1.00 0.00 O ATOM 0 H GLY A 40 -11.745 -7.351 2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.709 -5.986 0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.085 -4.669 1.709 1.00 0.00 H new ATOM 587 N ARG A 41 -9.919 -5.141 0.469 1.00 0.00 N ATOM 588 CA ARG A 41 -8.562 -5.366 0.016 1.00 0.00 C ATOM 589 C ARG A 41 -7.723 -4.165 0.328 1.00 0.00 C ATOM 590 O ARG A 41 -7.968 -3.082 -0.208 1.00 0.00 O ATOM 591 CB ARG A 41 -8.518 -5.709 -1.479 1.00 0.00 C ATOM 592 CG ARG A 41 -9.142 -7.055 -1.779 1.00 0.00 C ATOM 593 CD ARG A 41 -9.174 -7.460 -3.238 1.00 0.00 C ATOM 594 NE ARG A 41 -7.836 -7.754 -3.775 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.507 -8.811 -4.543 1.00 0.00 C ATOM 596 NH1 ARG A 41 -8.406 -9.766 -4.806 1.00 0.00 N ATOM 597 NH2 ARG A 41 -6.274 -8.904 -5.045 1.00 0.00 N ATOM 0 H ARG A 41 -10.280 -4.208 0.272 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.154 -6.226 0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.040 -4.936 -2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.483 -5.707 -1.819 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.598 -7.818 -1.222 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.164 -7.052 -1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.808 -8.339 -3.353 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.628 -6.660 -3.823 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.090 -7.098 -3.545 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.349 -9.697 -4.424 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.148 -10.563 -5.388 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.586 -8.177 -4.847 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.019 -9.702 -5.627 1.00 0.00 H new ATOM 611 N LYS A 42 -6.715 -4.353 1.148 1.00 0.00 N ATOM 612 CA LYS A 42 -5.946 -3.262 1.653 1.00 0.00 C ATOM 613 C LYS A 42 -4.610 -3.163 0.948 1.00 0.00 C ATOM 614 O LYS A 42 -3.957 -4.145 0.698 1.00 0.00 O ATOM 615 CB LYS A 42 -5.790 -3.390 3.190 1.00 0.00 C ATOM 616 CG LYS A 42 -4.968 -2.287 3.876 1.00 0.00 C ATOM 617 CD LYS A 42 -5.453 -0.870 3.565 1.00 0.00 C ATOM 618 CE LYS A 42 -4.686 0.144 4.402 1.00 0.00 C ATOM 619 NZ LYS A 42 -4.877 1.559 3.930 1.00 0.00 N ATOM 0 H LYS A 42 -6.413 -5.270 1.478 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.475 -2.331 1.448 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.784 -3.406 3.636 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.326 -4.352 3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.998 -2.442 4.954 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.926 -2.380 3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.316 -0.655 2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.520 -0.790 3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.007 0.067 5.441 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.624 -0.101 4.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.318 2.202 4.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.562 1.641 2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.883 1.814 3.994 1.00 0.00 H new ATOM 633 N CYS A 43 -4.277 -1.974 0.585 1.00 0.00 N ATOM 634 CA CYS A 43 -3.020 -1.662 -0.039 1.00 0.00 C ATOM 635 C CYS A 43 -1.944 -1.448 1.009 1.00 0.00 C ATOM 636 O CYS A 43 -2.195 -0.806 2.062 1.00 0.00 O ATOM 637 CB CYS A 43 -3.209 -0.403 -0.865 1.00 0.00 C ATOM 638 SG CYS A 43 -1.710 0.436 -1.417 1.00 0.00 S ATOM 0 H CYS A 43 -4.882 -1.163 0.713 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.702 -2.488 -0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.800 -0.659 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.798 0.303 -0.280 1.00 0.00 H new ATOM 643 N TYR A 44 -0.796 -1.991 0.759 1.00 0.00 N ATOM 644 CA TYR A 44 0.346 -1.815 1.581 1.00 0.00 C ATOM 645 C TYR A 44 1.512 -1.414 0.747 1.00 0.00 C ATOM 646 O TYR A 44 1.745 -1.941 -0.327 1.00 0.00 O ATOM 647 CB TYR A 44 0.693 -3.057 2.341 1.00 0.00 C ATOM 648 CG TYR A 44 -0.154 -3.327 3.543 1.00 0.00 C ATOM 649 CD1 TYR A 44 -1.422 -3.822 3.416 1.00 0.00 C ATOM 650 CD2 TYR A 44 0.349 -3.125 4.813 1.00 0.00 C ATOM 651 CE1 TYR A 44 -2.177 -4.119 4.513 1.00 0.00 C ATOM 652 CE2 TYR A 44 -0.394 -3.405 5.922 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.651 -3.907 5.772 1.00 0.00 C ATOM 654 OH TYR A 44 -2.384 -4.209 6.877 1.00 0.00 O ATOM 0 H TYR A 44 -0.628 -2.588 -0.051 1.00 0.00 H new ATOM 0 HA TYR A 44 0.107 -1.034 2.303 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.619 -3.909 1.666 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.734 -2.991 2.658 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.833 -3.981 2.430 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.350 -2.738 4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.175 -4.516 4.398 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.010 -3.231 6.908 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.865 -4.000 7.681 1.00 0.00 H new ATOM 664 N CYS A 45 2.231 -0.529 1.249 1.00 0.00 N ATOM 665 CA CYS A 45 3.335 0.016 0.594 1.00 0.00 C ATOM 666 C CYS A 45 4.575 -0.699 1.033 1.00 0.00 C ATOM 667 O CYS A 45 4.761 -0.969 2.224 1.00 0.00 O ATOM 668 CB CYS A 45 3.393 1.477 0.932 1.00 0.00 C ATOM 669 SG CYS A 45 1.840 2.346 0.569 1.00 0.00 S ATOM 0 H CYS A 45 2.068 -0.136 2.176 1.00 0.00 H new ATOM 0 HA CYS A 45 3.253 -0.099 -0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.629 1.591 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.204 1.943 0.372 1.00 0.00 H new ATOM 674 N TYR A 46 5.409 -1.014 0.098 1.00 0.00 N ATOM 675 CA TYR A 46 6.597 -1.740 0.385 1.00 0.00 C ATOM 676 C TYR A 46 7.790 -0.864 0.280 1.00 0.00 C ATOM 677 O TYR A 46 7.915 -0.072 -0.655 1.00 0.00 O ATOM 678 CB TYR A 46 6.737 -2.976 -0.491 1.00 0.00 C ATOM 679 CG TYR A 46 5.817 -4.123 -0.135 1.00 0.00 C ATOM 680 CD1 TYR A 46 6.335 -5.272 0.421 1.00 0.00 C ATOM 681 CD2 TYR A 46 4.442 -4.062 -0.346 1.00 0.00 C ATOM 682 CE1 TYR A 46 5.534 -6.333 0.753 1.00 0.00 C ATOM 683 CE2 TYR A 46 3.629 -5.108 -0.011 1.00 0.00 C ATOM 684 CZ TYR A 46 4.175 -6.249 0.539 1.00 0.00 C ATOM 685 OH TYR A 46 3.363 -7.317 0.860 1.00 0.00 O ATOM 0 H TYR A 46 5.284 -0.775 -0.886 1.00 0.00 H new ATOM 0 HA TYR A 46 6.524 -2.090 1.415 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.553 -2.691 -1.527 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.768 -3.327 -0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.398 -5.338 0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.011 -3.173 -0.782 1.00 0.00 H new ATOM 0 HE1 TYR A 46 5.964 -7.228 1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.564 -5.042 -0.176 1.00 0.00 H new ATOM 0 HH TYR A 46 2.432 -7.095 0.649 1.00 0.00 H new ATOM 695 N LYS A 47 8.650 -0.984 1.243 1.00 0.00 N ATOM 696 CA LYS A 47 9.854 -0.219 1.286 1.00 0.00 C ATOM 697 C LYS A 47 10.955 -1.038 1.911 1.00 0.00 C ATOM 698 O LYS A 47 10.705 -1.810 2.844 1.00 0.00 O ATOM 699 CB LYS A 47 9.660 1.135 2.012 1.00 0.00 C ATOM 700 CG LYS A 47 9.012 1.059 3.390 1.00 0.00 C ATOM 701 CD LYS A 47 8.962 2.438 4.037 1.00 0.00 C ATOM 702 CE LYS A 47 8.179 2.429 5.343 1.00 0.00 C ATOM 703 NZ LYS A 47 8.730 1.474 6.329 1.00 0.00 N ATOM 0 H LYS A 47 8.533 -1.623 2.029 1.00 0.00 H new ATOM 0 HA LYS A 47 10.140 0.027 0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.634 1.614 2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.051 1.782 1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.003 0.656 3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.574 0.374 4.025 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.977 2.787 4.226 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.505 3.146 3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.183 3.431 5.772 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.139 2.174 5.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.826 1.944 7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.089 0.660 6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.663 1.145 6.009 1.00 0.00 H new ATOM 717 N PRO A 48 12.162 -0.930 1.387 1.00 0.00 N ATOM 718 CA PRO A 48 13.301 -1.671 1.893 1.00 0.00 C ATOM 719 C PRO A 48 13.748 -1.187 3.268 1.00 0.00 C ATOM 720 O PRO A 48 13.855 0.012 3.538 1.00 0.00 O ATOM 721 CB PRO A 48 14.398 -1.407 0.852 1.00 0.00 C ATOM 722 CG PRO A 48 14.025 -0.108 0.232 1.00 0.00 C ATOM 723 CD PRO A 48 12.526 -0.069 0.240 1.00 0.00 C ATOM 0 HA PRO A 48 13.066 -2.727 2.025 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.382 -1.355 1.318 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.439 -2.203 0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.441 0.728 0.794 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.413 -0.033 -0.784 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.152 0.947 0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.110 -0.448 -0.694 1.00 0.00 H new ATOM 731 N CYS A 49 13.912 -2.117 4.117 1.00 0.00 N ATOM 732 CA CYS A 49 14.480 -1.934 5.413 1.00 0.00 C ATOM 733 C CYS A 49 15.543 -2.984 5.540 1.00 0.00 C ATOM 734 O CYS A 49 15.511 -3.915 4.750 1.00 0.00 O ATOM 735 CB CYS A 49 13.388 -2.050 6.482 1.00 0.00 C ATOM 736 SG CYS A 49 12.254 -3.464 6.272 1.00 0.00 S ATOM 0 H CYS A 49 13.644 -3.083 3.930 1.00 0.00 H new ATOM 0 HA CYS A 49 14.919 -0.946 5.551 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.864 -2.127 7.460 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.802 -1.131 6.484 1.00 0.00 H new ATOM 741 N PRO A 50 16.541 -2.832 6.421 1.00 0.00 N ATOM 742 CA PRO A 50 17.590 -3.849 6.590 1.00 0.00 C ATOM 743 C PRO A 50 16.982 -5.173 7.022 1.00 0.00 C ATOM 744 O PRO A 50 16.773 -6.073 6.144 1.00 0.00 O ATOM 745 CB PRO A 50 18.482 -3.273 7.703 1.00 0.00 C ATOM 746 CG PRO A 50 18.196 -1.816 7.706 1.00 0.00 C ATOM 747 CD PRO A 50 16.757 -1.678 7.312 1.00 0.00 C ATOM 748 OXT PRO A 50 16.600 -5.279 8.209 1.00 0.00 O ATOM 0 HA PRO A 50 18.139 -4.049 5.670 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.250 -3.723 8.668 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.536 -3.468 7.505 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.374 -1.385 8.691 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.845 -1.289 7.006 1.00 0.00 H new ATOM 0 HD2 PRO A 50 16.097 -1.709 8.179 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.568 -0.734 6.801 1.00 0.00 H new