USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 365 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 51 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 HIS : no HE2:sc= -2.16 K(o=-2.2,f=-3.1!) USER MOD Set 2.1: A 44 SER OG : rot -31:sc= 1.29 USER MOD Set 2.2: A 47 THR OG1 : rot 170:sc= -1.1 USER MOD Set 3.1: A 33 ASN : amide:sc= -0.0377 K(o=-0.11,f=-7.8!) USER MOD Set 3.2: A 36 ASN : amide:sc= -0.0719 X(o=-0.11,f=-0.038) USER MOD Single : A 5 SER OG : rot -13:sc= 0.435 USER MOD Single : A 9 SER OG : rot -24:sc= 0.541 USER MOD Single : A 11 TYR OH : rot 32:sc= -1.32 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.00907) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.091 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.692 X(o=-0.69,f=-0.21) USER MOD Single : A 29 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.119) USER MOD Single : A 30 THR OG1 : rot 170:sc= -0.882 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.688 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -3.14 K(o=-3.1,f=-9.2!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.161 USER MOD Single : A 55 LYS NZ :NH3+ -161:sc=-0.00998 (180deg=-0.144) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.888 5.710 4.736 1.00 0.00 N ATOM 59 CA SER A 5 5.390 4.765 3.749 1.00 0.00 C ATOM 60 C SER A 5 5.465 3.360 4.342 1.00 0.00 C ATOM 61 O SER A 5 5.310 3.177 5.551 1.00 0.00 O ATOM 62 CB SER A 5 6.738 5.199 3.190 1.00 0.00 C ATOM 63 OG SER A 5 7.499 5.904 4.155 1.00 0.00 O ATOM 0 HA SER A 5 4.687 4.748 2.916 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.294 4.323 2.857 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.584 5.830 2.315 1.00 0.00 H new ATOM 0 HG SER A 5 6.925 6.147 4.911 1.00 0.00 H new ATOM 69 N VAL A 6 5.479 2.368 3.456 1.00 0.00 N ATOM 70 CA VAL A 6 5.167 0.992 3.857 1.00 0.00 C ATOM 71 C VAL A 6 6.143 0.032 3.180 1.00 0.00 C ATOM 72 O VAL A 6 6.738 0.368 2.152 1.00 0.00 O ATOM 73 CB VAL A 6 3.685 0.692 3.570 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.323 -0.774 3.768 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.764 1.590 4.386 1.00 0.00 C ATOM 0 H VAL A 6 5.700 2.484 2.467 1.00 0.00 H new ATOM 0 HA VAL A 6 5.299 0.856 4.930 1.00 0.00 H new ATOM 0 HB VAL A 6 3.535 0.913 2.513 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.265 -0.920 3.550 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.920 -1.390 3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.524 -1.062 4.800 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.726 1.350 4.157 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.948 1.430 5.448 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.958 2.633 4.137 1.00 0.00 H new ATOM 85 N ASP A 7 6.514 -1.013 3.915 1.00 0.00 N ATOM 86 CA ASP A 7 7.639 -1.856 3.532 1.00 0.00 C ATOM 87 C ASP A 7 7.237 -2.799 2.402 1.00 0.00 C ATOM 88 O ASP A 7 6.389 -3.673 2.581 1.00 0.00 O ATOM 89 CB ASP A 7 8.254 -2.556 4.743 1.00 0.00 C ATOM 90 CG ASP A 7 9.701 -2.173 4.986 1.00 0.00 C ATOM 91 OD1 ASP A 7 10.484 -2.011 4.038 1.00 0.00 O ATOM 92 OD2 ASP A 7 10.054 -2.074 6.181 1.00 0.00 O ATOM 0 H ASP A 7 6.051 -1.295 4.779 1.00 0.00 H new ATOM 0 HA ASP A 7 8.437 -1.229 3.135 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.668 -2.315 5.630 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.190 -3.635 4.602 1.00 0.00 H new ATOM 97 N CYS A 8 7.699 -2.473 1.197 1.00 0.00 N ATOM 98 CA CYS A 8 7.201 -3.123 -0.009 1.00 0.00 C ATOM 99 C CYS A 8 8.266 -4.058 -0.578 1.00 0.00 C ATOM 100 O CYS A 8 8.392 -4.226 -1.789 1.00 0.00 O ATOM 101 CB CYS A 8 6.736 -2.101 -1.041 1.00 0.00 C ATOM 102 SG CYS A 8 5.494 -0.933 -0.433 1.00 0.00 S ATOM 0 H CYS A 8 8.415 -1.765 1.032 1.00 0.00 H new ATOM 0 HA CYS A 8 6.329 -3.721 0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.601 -1.540 -1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.327 -2.632 -1.901 1.00 0.00 H new ATOM 107 N SER A 9 9.183 -4.459 0.307 1.00 0.00 N ATOM 108 CA SER A 9 10.357 -5.207 -0.100 1.00 0.00 C ATOM 109 C SER A 9 10.010 -6.633 -0.512 1.00 0.00 C ATOM 110 O SER A 9 10.880 -7.378 -0.978 1.00 0.00 O ATOM 111 CB SER A 9 11.431 -5.199 0.987 1.00 0.00 C ATOM 112 OG SER A 9 12.594 -5.887 0.567 1.00 0.00 O ATOM 0 H SER A 9 9.127 -4.274 1.309 1.00 0.00 H new ATOM 0 HA SER A 9 10.763 -4.703 -0.977 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.686 -4.170 1.241 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.039 -5.663 1.892 1.00 0.00 H new ATOM 0 HG SER A 9 12.358 -6.533 -0.131 1.00 0.00 H new ATOM 118 N GLU A 10 8.859 -7.098 -0.029 1.00 0.00 N ATOM 119 CA GLU A 10 8.522 -8.514 -0.073 1.00 0.00 C ATOM 120 C GLU A 10 7.227 -8.731 -0.851 1.00 0.00 C ATOM 121 O GLU A 10 6.435 -9.616 -0.523 1.00 0.00 O ATOM 122 CB GLU A 10 8.401 -9.007 1.373 1.00 0.00 C ATOM 123 CG GLU A 10 7.656 -8.369 2.395 1.00 0.00 C ATOM 124 CD GLU A 10 7.945 -6.914 2.651 1.00 0.00 C ATOM 125 OE1 GLU A 10 9.085 -6.460 2.697 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.969 -6.195 2.306 1.00 0.00 O ATOM 0 H GLU A 10 8.144 -6.510 0.398 1.00 0.00 H new ATOM 0 HA GLU A 10 9.297 -9.080 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.011 -10.023 1.310 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.421 -9.080 1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.598 -8.466 2.152 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.821 -8.915 3.324 1.00 0.00 H new ATOM 133 N TYR A 11 7.244 -8.221 -2.089 1.00 0.00 N ATOM 134 CA TYR A 11 6.105 -8.390 -2.985 1.00 0.00 C ATOM 135 C TYR A 11 6.611 -8.752 -4.392 1.00 0.00 C ATOM 136 O TYR A 11 7.841 -8.797 -4.569 1.00 0.00 O ATOM 137 CB TYR A 11 5.247 -7.113 -3.027 1.00 0.00 C ATOM 138 CG TYR A 11 4.621 -6.748 -1.696 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.376 -6.063 -0.739 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.415 -7.323 -1.284 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.852 -5.773 0.518 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.923 -7.130 0.009 1.00 0.00 C ATOM 143 CZ TYR A 11 3.613 -6.285 0.878 1.00 0.00 C ATOM 144 OH TYR A 11 3.131 -5.982 2.121 1.00 0.00 O ATOM 0 H TYR A 11 8.024 -7.696 -2.484 1.00 0.00 H new ATOM 0 HA TYR A 11 5.476 -9.199 -2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.866 -6.282 -3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.456 -7.243 -3.766 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.383 -5.754 -0.979 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.853 -7.928 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.406 -5.154 1.208 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.021 -7.628 0.331 1.00 0.00 H new ATOM 0 HH TYR A 11 3.444 -5.092 2.385 1.00 0.00 H new ATOM 154 N PRO A 12 5.780 -9.434 -5.199 1.00 0.00 N ATOM 155 CA PRO A 12 4.329 -9.459 -4.980 1.00 0.00 C ATOM 156 C PRO A 12 3.912 -10.842 -4.499 1.00 0.00 C ATOM 157 O PRO A 12 4.760 -11.707 -4.255 1.00 0.00 O ATOM 158 CB PRO A 12 3.900 -8.933 -6.343 1.00 0.00 C ATOM 159 CG PRO A 12 5.073 -9.157 -7.286 1.00 0.00 C ATOM 160 CD PRO A 12 6.177 -9.842 -6.499 1.00 0.00 C ATOM 0 HA PRO A 12 3.861 -8.869 -4.192 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.012 -9.456 -6.698 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.645 -7.875 -6.287 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.770 -9.772 -8.133 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.425 -8.208 -7.691 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.178 -10.925 -6.623 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.173 -9.490 -6.769 1.00 0.00 H new ATOM 168 N LYS A 13 2.653 -10.945 -4.074 1.00 0.00 N ATOM 169 CA LYS A 13 2.206 -12.054 -3.240 1.00 0.00 C ATOM 170 C LYS A 13 0.954 -12.695 -3.847 1.00 0.00 C ATOM 171 O LYS A 13 0.112 -11.975 -4.401 1.00 0.00 O ATOM 172 CB LYS A 13 1.885 -11.600 -1.816 1.00 0.00 C ATOM 173 CG LYS A 13 3.076 -10.983 -1.079 1.00 0.00 C ATOM 174 CD LYS A 13 3.321 -11.604 0.282 1.00 0.00 C ATOM 175 CE LYS A 13 3.827 -12.989 0.248 1.00 0.00 C ATOM 176 NZ LYS A 13 2.861 -13.945 0.805 1.00 0.00 N ATOM 0 H LYS A 13 1.923 -10.268 -4.297 1.00 0.00 H new ATOM 0 HA LYS A 13 3.021 -12.777 -3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.075 -10.872 -1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.521 -12.455 -1.246 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.972 -11.096 -1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.906 -9.913 -0.958 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.035 -10.985 0.825 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.389 -11.586 0.847 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.057 -13.265 -0.781 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.759 -13.048 0.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.307 -14.881 0.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.557 -13.623 1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.034 -14.009 0.177 1.00 0.00 H new ATOM 190 N PRO A 14 0.661 -13.974 -3.551 1.00 0.00 N ATOM 191 CA PRO A 14 -0.464 -14.683 -4.158 1.00 0.00 C ATOM 192 C PRO A 14 -1.776 -14.188 -3.592 1.00 0.00 C ATOM 193 O PRO A 14 -2.830 -14.302 -4.227 1.00 0.00 O ATOM 194 CB PRO A 14 0.021 -16.110 -3.941 1.00 0.00 C ATOM 195 CG PRO A 14 1.139 -16.052 -2.916 1.00 0.00 C ATOM 196 CD PRO A 14 1.272 -14.619 -2.443 1.00 0.00 C ATOM 0 HA PRO A 14 -0.713 -14.542 -5.210 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.793 -16.744 -3.588 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.378 -16.542 -4.876 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.919 -16.711 -2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.076 -16.396 -3.355 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.750 -14.433 -1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.309 -14.316 -2.296 1.00 0.00 H new ATOM 204 N ALA A 15 -1.727 -13.642 -2.380 1.00 0.00 N ATOM 205 CA ALA A 15 -2.887 -12.975 -1.800 1.00 0.00 C ATOM 206 C ALA A 15 -2.518 -12.329 -0.469 1.00 0.00 C ATOM 207 O ALA A 15 -1.344 -12.133 -0.160 1.00 0.00 O ATOM 208 CB ALA A 15 -4.035 -13.965 -1.631 1.00 0.00 C ATOM 0 H ALA A 15 -0.900 -13.648 -1.783 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.216 -12.186 -2.477 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.895 -13.455 -1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.309 -14.374 -2.603 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.723 -14.775 -0.971 1.00 0.00 H new ATOM 214 N CYS A 16 -3.537 -11.771 0.188 1.00 0.00 N ATOM 215 CA CYS A 16 -3.338 -11.113 1.470 1.00 0.00 C ATOM 216 C CYS A 16 -4.609 -11.209 2.317 1.00 0.00 C ATOM 217 O CYS A 16 -5.719 -11.196 1.778 1.00 0.00 O ATOM 218 CB CYS A 16 -2.904 -9.661 1.288 1.00 0.00 C ATOM 219 SG CYS A 16 -1.991 -8.973 2.691 1.00 0.00 S ATOM 0 H CYS A 16 -4.500 -11.764 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.534 -11.627 1.997 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.283 -9.589 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.789 -9.049 1.111 1.00 0.00 H new ATOM 224 N THR A 17 -4.439 -10.871 3.599 1.00 0.00 N ATOM 225 CA THR A 17 -5.567 -10.695 4.499 1.00 0.00 C ATOM 226 C THR A 17 -6.486 -9.581 3.995 1.00 0.00 C ATOM 227 O THR A 17 -6.062 -8.728 3.212 1.00 0.00 O ATOM 228 CB THR A 17 -5.092 -10.392 5.982 1.00 0.00 C ATOM 229 OG1 THR A 17 -3.808 -9.703 5.860 1.00 0.00 O ATOM 230 CG2 THR A 17 -4.996 -11.635 6.864 1.00 0.00 C ATOM 0 H THR A 17 -3.528 -10.715 4.030 1.00 0.00 H new ATOM 0 HA THR A 17 -6.124 -11.632 4.515 1.00 0.00 H new ATOM 0 HB THR A 17 -5.833 -9.776 6.491 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.466 -9.488 6.753 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.665 -11.348 7.862 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.974 -12.112 6.929 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.280 -12.334 6.431 1.00 0.00 H new ATOM 238 N LEU A 18 -7.784 -9.755 4.235 1.00 0.00 N ATOM 239 CA LEU A 18 -8.801 -9.040 3.468 1.00 0.00 C ATOM 240 C LEU A 18 -9.323 -7.832 4.226 1.00 0.00 C ATOM 241 O LEU A 18 -9.877 -6.901 3.631 1.00 0.00 O ATOM 242 CB LEU A 18 -9.887 -10.057 3.078 1.00 0.00 C ATOM 243 CG LEU A 18 -10.473 -10.896 4.200 1.00 0.00 C ATOM 244 CD1 LEU A 18 -11.142 -10.016 5.246 1.00 0.00 C ATOM 245 CD2 LEU A 18 -11.485 -11.870 3.604 1.00 0.00 C ATOM 0 H LEU A 18 -8.155 -10.381 4.950 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.382 -8.619 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.702 -9.516 2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.468 -10.732 2.332 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.672 -11.446 4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.553 -10.641 6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.407 -9.331 5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.945 -9.445 4.781 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -11.915 -12.480 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.278 -11.312 3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.987 -12.515 2.881 1.00 0.00 H new ATOM 257 N GLU A 19 -8.894 -7.718 5.485 1.00 0.00 N ATOM 258 CA GLU A 19 -9.247 -6.569 6.305 1.00 0.00 C ATOM 259 C GLU A 19 -8.708 -5.281 5.672 1.00 0.00 C ATOM 260 O GLU A 19 -7.695 -5.319 4.966 1.00 0.00 O ATOM 261 CB GLU A 19 -8.652 -6.788 7.699 1.00 0.00 C ATOM 262 CG GLU A 19 -7.301 -7.141 7.957 1.00 0.00 C ATOM 263 CD GLU A 19 -7.019 -8.585 8.246 1.00 0.00 C ATOM 264 OE1 GLU A 19 -7.630 -9.513 7.741 1.00 0.00 O ATOM 265 OE2 GLU A 19 -5.986 -8.735 8.935 1.00 0.00 O ATOM 0 H GLU A 19 -8.305 -8.407 5.952 1.00 0.00 H new ATOM 0 HA GLU A 19 -10.330 -6.467 6.378 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.832 -5.865 8.251 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.260 -7.563 8.167 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.703 -6.845 7.095 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.953 -6.551 8.805 1.00 0.00 H new ATOM 272 N TYR A 20 -9.564 -4.262 5.638 1.00 0.00 N ATOM 273 CA TYR A 20 -9.444 -3.197 4.632 1.00 0.00 C ATOM 274 C TYR A 20 -8.796 -1.966 5.246 1.00 0.00 C ATOM 275 O TYR A 20 -9.404 -1.230 6.020 1.00 0.00 O ATOM 276 CB TYR A 20 -10.811 -2.879 4.012 1.00 0.00 C ATOM 277 CG TYR A 20 -10.805 -1.723 3.019 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.256 -1.910 1.749 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.658 -0.628 3.203 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.417 -0.965 0.742 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.918 0.275 2.170 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.250 0.127 0.955 1.00 0.00 C ATOM 283 OH TYR A 20 -11.340 1.064 -0.038 1.00 0.00 O ATOM 0 H TYR A 20 -10.343 -4.147 6.287 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.799 -3.542 3.824 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.183 -3.771 3.508 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.514 -2.649 4.813 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -9.694 -2.809 1.544 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.125 -0.478 4.165 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.899 -1.079 -0.199 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.627 1.077 2.310 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.956 1.774 0.238 1.00 0.00 H new ATOM 293 N ARG A 21 -7.513 -1.790 4.929 1.00 0.00 N ATOM 294 CA ARG A 21 -6.756 -0.653 5.435 1.00 0.00 C ATOM 295 C ARG A 21 -6.157 0.131 4.260 1.00 0.00 C ATOM 296 O ARG A 21 -5.000 -0.077 3.890 1.00 0.00 O ATOM 297 CB ARG A 21 -5.648 -1.095 6.400 1.00 0.00 C ATOM 298 CG ARG A 21 -6.078 -2.119 7.439 1.00 0.00 C ATOM 299 CD ARG A 21 -7.143 -1.590 8.337 1.00 0.00 C ATOM 300 NE ARG A 21 -6.887 -0.219 8.753 1.00 0.00 N ATOM 301 CZ ARG A 21 -7.842 0.607 9.183 1.00 0.00 C ATOM 302 NH1 ARG A 21 -9.129 0.280 9.113 1.00 0.00 N ATOM 303 NH2 ARG A 21 -7.500 1.806 9.655 1.00 0.00 N ATOM 0 H ARG A 21 -6.981 -2.419 4.327 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.438 -0.011 5.992 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.825 -1.511 5.819 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.262 -0.215 6.915 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.440 -3.016 6.936 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.215 -2.415 8.035 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.104 -1.638 7.824 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.220 -2.226 9.219 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.929 0.128 8.714 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.406 -0.621 8.723 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.839 0.930 9.449 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.518 2.082 9.684 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.220 2.448 9.987 1.00 0.00 H new ATOM 317 N PRO A 22 -6.995 0.854 3.473 1.00 0.00 N ATOM 318 CA PRO A 22 -6.651 1.270 2.116 1.00 0.00 C ATOM 319 C PRO A 22 -5.373 2.104 2.142 1.00 0.00 C ATOM 320 O PRO A 22 -5.112 2.841 3.091 1.00 0.00 O ATOM 321 CB PRO A 22 -7.969 1.873 1.673 1.00 0.00 C ATOM 322 CG PRO A 22 -8.959 1.651 2.804 1.00 0.00 C ATOM 323 CD PRO A 22 -8.136 1.446 4.068 1.00 0.00 C ATOM 0 HA PRO A 22 -6.349 0.526 1.379 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.856 2.936 1.462 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.320 1.402 0.755 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.625 2.507 2.910 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.586 0.782 2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.910 2.380 4.583 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.624 0.793 4.791 1.00 0.00 H new ATOM 331 N LEU A 23 -4.754 2.201 0.964 1.00 0.00 N ATOM 332 CA LEU A 23 -3.690 3.165 0.731 1.00 0.00 C ATOM 333 C LEU A 23 -3.813 3.779 -0.656 1.00 0.00 C ATOM 334 O LEU A 23 -3.724 3.091 -1.671 1.00 0.00 O ATOM 335 CB LEU A 23 -2.346 2.443 0.971 1.00 0.00 C ATOM 336 CG LEU A 23 -2.134 1.874 2.359 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.289 0.358 2.367 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.751 2.257 2.869 1.00 0.00 C ATOM 0 H LEU A 23 -4.976 1.619 0.157 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.757 4.006 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.260 1.630 0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.538 3.143 0.760 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.895 2.294 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.131 -0.019 3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.293 0.093 2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.555 -0.086 1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.604 1.845 3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.008 1.858 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.666 3.343 2.908 1.00 0.00 H new ATOM 350 N CYS A 24 -4.007 5.098 -0.676 1.00 0.00 N ATOM 351 CA CYS A 24 -4.018 5.830 -1.944 1.00 0.00 C ATOM 352 C CYS A 24 -2.624 5.820 -2.559 1.00 0.00 C ATOM 353 O CYS A 24 -1.616 5.808 -1.859 1.00 0.00 O ATOM 354 CB CYS A 24 -4.558 7.242 -1.754 1.00 0.00 C ATOM 355 SG CYS A 24 -4.920 8.137 -3.282 1.00 0.00 S ATOM 0 H CYS A 24 -4.156 5.673 0.153 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.692 5.331 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.469 7.189 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.833 7.817 -1.178 1.00 0.00 H new ATOM 360 N GLY A 25 -2.588 5.870 -3.889 1.00 0.00 N ATOM 361 CA GLY A 25 -1.328 6.041 -4.603 1.00 0.00 C ATOM 362 C GLY A 25 -1.256 7.435 -5.219 1.00 0.00 C ATOM 363 O GLY A 25 -2.038 8.320 -4.868 1.00 0.00 O ATOM 0 H GLY A 25 -3.410 5.795 -4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.492 5.894 -3.920 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.239 5.286 -5.384 1.00 0.00 H new ATOM 367 N SER A 26 -0.184 7.675 -5.971 1.00 0.00 N ATOM 368 CA SER A 26 0.194 9.035 -6.342 1.00 0.00 C ATOM 369 C SER A 26 -0.409 9.421 -7.685 1.00 0.00 C ATOM 370 O SER A 26 -0.700 10.596 -7.930 1.00 0.00 O ATOM 371 CB SER A 26 1.706 9.215 -6.337 1.00 0.00 C ATOM 372 OG SER A 26 2.121 10.096 -5.309 1.00 0.00 O ATOM 0 H SER A 26 0.435 6.949 -6.333 1.00 0.00 H new ATOM 0 HA SER A 26 -0.213 9.710 -5.589 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.188 8.247 -6.204 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.030 9.603 -7.303 1.00 0.00 H new ATOM 0 HG SER A 26 3.096 10.189 -5.332 1.00 0.00 H new ATOM 378 N ASP A 27 -0.809 8.411 -8.452 1.00 0.00 N ATOM 379 CA ASP A 27 -1.711 8.617 -9.581 1.00 0.00 C ATOM 380 C ASP A 27 -3.043 9.176 -9.096 1.00 0.00 C ATOM 381 O ASP A 27 -3.525 10.197 -9.585 1.00 0.00 O ATOM 382 CB ASP A 27 -1.832 7.359 -10.437 1.00 0.00 C ATOM 383 CG ASP A 27 -2.349 6.157 -9.670 1.00 0.00 C ATOM 384 OD1 ASP A 27 -1.653 5.615 -8.798 1.00 0.00 O ATOM 385 OD2 ASP A 27 -3.537 5.833 -9.888 1.00 0.00 O ATOM 0 H ASP A 27 -0.523 7.442 -8.312 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.289 9.369 -10.248 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.500 7.561 -11.275 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.856 7.120 -10.858 1.00 0.00 H new ATOM 390 N ASN A 28 -3.760 8.330 -8.344 1.00 0.00 N ATOM 391 CA ASN A 28 -5.073 8.694 -7.839 1.00 0.00 C ATOM 392 C ASN A 28 -5.635 7.554 -6.969 1.00 0.00 C ATOM 393 O ASN A 28 -6.406 7.831 -6.042 1.00 0.00 O ATOM 394 CB ASN A 28 -6.030 9.132 -8.942 1.00 0.00 C ATOM 395 CG ASN A 28 -6.617 10.513 -8.717 1.00 0.00 C ATOM 396 OD1 ASN A 28 -6.827 11.277 -9.671 1.00 0.00 O ATOM 397 ND2 ASN A 28 -6.892 10.838 -7.454 1.00 0.00 N ATOM 0 H ASN A 28 -3.448 7.396 -8.078 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.962 9.574 -7.206 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.503 9.120 -9.896 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.842 8.408 -9.017 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.294 11.750 -7.238 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.701 10.174 -6.703 1.00 0.00 H new ATOM 404 N LYS A 29 -5.636 6.358 -7.556 1.00 0.00 N ATOM 405 CA LYS A 29 -6.534 5.290 -7.133 1.00 0.00 C ATOM 406 C LYS A 29 -6.214 4.854 -5.707 1.00 0.00 C ATOM 407 O LYS A 29 -5.466 5.523 -4.993 1.00 0.00 O ATOM 408 CB LYS A 29 -6.451 4.075 -8.057 1.00 0.00 C ATOM 409 CG LYS A 29 -6.840 4.366 -9.506 1.00 0.00 C ATOM 410 CD LYS A 29 -8.277 4.828 -9.658 1.00 0.00 C ATOM 411 CE LYS A 29 -9.272 3.740 -9.729 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.883 3.464 -8.423 1.00 0.00 N ATOM 0 H LYS A 29 -5.021 6.106 -8.330 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.547 5.691 -7.180 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.433 3.685 -8.036 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.101 3.291 -7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.175 5.131 -9.907 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.689 3.467 -10.103 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.527 5.476 -8.818 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.356 5.433 -10.561 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.050 4.007 -10.444 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.793 2.835 -10.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.088 2.448 -8.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.227 3.745 -7.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.767 4.004 -8.333 1.00 0.00 H new ATOM 426 N THR A 30 -7.037 3.927 -5.210 1.00 0.00 N ATOM 427 CA THR A 30 -6.903 3.454 -3.840 1.00 0.00 C ATOM 428 C THR A 30 -6.711 1.943 -3.815 1.00 0.00 C ATOM 429 O THR A 30 -7.485 1.189 -4.400 1.00 0.00 O ATOM 430 CB THR A 30 -8.152 3.873 -2.956 1.00 0.00 C ATOM 431 OG1 THR A 30 -8.446 5.261 -3.309 1.00 0.00 O ATOM 432 CG2 THR A 30 -7.933 3.694 -1.454 1.00 0.00 C ATOM 0 H THR A 30 -7.797 3.495 -5.736 1.00 0.00 H new ATOM 0 HA THR A 30 -6.020 3.926 -3.409 1.00 0.00 H new ATOM 0 HB THR A 30 -8.995 3.216 -3.169 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.304 5.524 -2.915 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.830 4.001 -0.916 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.722 2.646 -1.239 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.090 4.307 -1.134 1.00 0.00 H new ATOM 440 N TYR A 31 -5.608 1.520 -3.201 1.00 0.00 N ATOM 441 CA TYR A 31 -5.335 0.099 -3.033 1.00 0.00 C ATOM 442 C TYR A 31 -5.866 -0.383 -1.682 1.00 0.00 C ATOM 443 O TYR A 31 -6.209 0.440 -0.825 1.00 0.00 O ATOM 444 CB TYR A 31 -3.829 -0.197 -3.170 1.00 0.00 C ATOM 445 CG TYR A 31 -3.298 -0.043 -4.583 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.481 -1.067 -5.512 1.00 0.00 C ATOM 447 CD2 TYR A 31 -2.856 1.197 -5.054 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.193 -0.886 -6.862 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.511 1.381 -6.393 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.709 0.340 -7.299 1.00 0.00 C ATOM 451 OH TYR A 31 -2.356 0.457 -8.615 1.00 0.00 O ATOM 0 H TYR A 31 -4.895 2.138 -2.815 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.851 -0.446 -3.824 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.276 0.471 -2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.636 -1.214 -2.829 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.855 -2.023 -5.176 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.780 2.028 -4.368 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.345 -1.693 -7.564 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.095 2.321 -6.725 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.034 1.366 -8.788 1.00 0.00 H new ATOM 461 N GLY A 32 -6.294 -1.644 -1.666 1.00 0.00 N ATOM 462 CA GLY A 32 -7.113 -2.165 -0.581 1.00 0.00 C ATOM 463 C GLY A 32 -6.325 -2.174 0.724 1.00 0.00 C ATOM 464 O GLY A 32 -6.814 -1.731 1.763 1.00 0.00 O ATOM 0 H GLY A 32 -6.084 -2.324 -2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.009 -1.554 -0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.444 -3.176 -0.820 1.00 0.00 H new ATOM 468 N ASN A 33 -5.016 -2.398 0.586 1.00 0.00 N ATOM 469 CA ASN A 33 -4.136 -2.434 1.745 1.00 0.00 C ATOM 470 C ASN A 33 -2.674 -2.456 1.310 1.00 0.00 C ATOM 471 O ASN A 33 -2.320 -1.908 0.264 1.00 0.00 O ATOM 472 CB ASN A 33 -4.516 -3.560 2.705 1.00 0.00 C ATOM 473 CG ASN A 33 -4.295 -4.945 2.127 1.00 0.00 C ATOM 474 OD1 ASN A 33 -3.608 -5.106 1.107 1.00 0.00 O ATOM 475 ND2 ASN A 33 -4.798 -5.962 2.826 1.00 0.00 N ATOM 0 H ASN A 33 -4.551 -2.555 -0.308 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.269 -1.516 2.317 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.933 -3.459 3.620 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.565 -3.453 2.982 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.623 -6.922 2.528 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.358 -5.781 3.659 1.00 0.00 H new ATOM 482 N LYS A 34 -1.813 -2.856 2.242 1.00 0.00 N ATOM 483 CA LYS A 34 -0.374 -2.754 2.045 1.00 0.00 C ATOM 484 C LYS A 34 0.097 -3.753 0.998 1.00 0.00 C ATOM 485 O LYS A 34 1.052 -3.505 0.265 1.00 0.00 O ATOM 486 CB LYS A 34 0.395 -2.996 3.347 1.00 0.00 C ATOM 487 CG LYS A 34 -0.117 -4.189 4.153 1.00 0.00 C ATOM 488 CD LYS A 34 0.842 -5.367 4.149 1.00 0.00 C ATOM 489 CE LYS A 34 2.074 -5.162 4.930 1.00 0.00 C ATOM 490 NZ LYS A 34 1.989 -5.765 6.268 1.00 0.00 N ATOM 0 H LYS A 34 -2.089 -3.253 3.140 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.171 -1.739 1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.448 -3.153 3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.336 -2.100 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.294 -3.876 5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.077 -4.508 3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.322 -6.242 4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.115 -5.592 3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.919 -5.592 4.392 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.268 -4.094 5.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.877 -5.596 6.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.199 -5.337 6.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.830 -6.789 6.178 1.00 0.00 H new ATOM 504 N CYS A 35 -0.718 -4.792 0.800 1.00 0.00 N ATOM 505 CA CYS A 35 -0.339 -5.870 -0.109 1.00 0.00 C ATOM 506 C CYS A 35 -0.698 -5.508 -1.543 1.00 0.00 C ATOM 507 O CYS A 35 0.144 -5.539 -2.439 1.00 0.00 O ATOM 508 CB CYS A 35 -0.975 -7.191 0.319 1.00 0.00 C ATOM 509 SG CYS A 35 -0.562 -7.701 2.007 1.00 0.00 S ATOM 0 H CYS A 35 -1.627 -4.907 1.248 1.00 0.00 H new ATOM 0 HA CYS A 35 0.742 -6.002 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.058 -7.105 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.661 -7.973 -0.372 1.00 0.00 H new ATOM 514 N ASN A 36 -1.913 -4.985 -1.708 1.00 0.00 N ATOM 515 CA ASN A 36 -2.403 -4.627 -3.034 1.00 0.00 C ATOM 516 C ASN A 36 -1.867 -3.259 -3.447 1.00 0.00 C ATOM 517 O ASN A 36 -1.549 -3.037 -4.618 1.00 0.00 O ATOM 518 CB ASN A 36 -3.920 -4.761 -3.129 1.00 0.00 C ATOM 519 CG ASN A 36 -4.404 -6.196 -3.027 1.00 0.00 C ATOM 520 OD1 ASN A 36 -4.728 -6.828 -4.042 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.363 -6.746 -1.814 1.00 0.00 N ATOM 0 H ASN A 36 -2.568 -4.802 -0.948 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.015 -5.339 -3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.380 -4.173 -2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.257 -4.338 -4.075 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.605 -7.729 -1.691 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.090 -6.184 -1.008 1.00 0.00 H new ATOM 528 N PHE A 37 -1.535 -2.456 -2.444 1.00 0.00 N ATOM 529 CA PHE A 37 -0.713 -1.257 -2.667 1.00 0.00 C ATOM 530 C PHE A 37 0.659 -1.665 -3.176 1.00 0.00 C ATOM 531 O PHE A 37 1.093 -1.234 -4.247 1.00 0.00 O ATOM 532 CB PHE A 37 -0.631 -0.353 -1.429 1.00 0.00 C ATOM 533 CG PHE A 37 0.347 0.781 -1.511 1.00 0.00 C ATOM 534 CD1 PHE A 37 0.096 1.780 -2.455 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.484 0.873 -0.705 1.00 0.00 C ATOM 536 CE1 PHE A 37 0.997 2.814 -2.657 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.406 1.909 -0.891 1.00 0.00 C ATOM 538 CZ PHE A 37 2.182 2.844 -1.917 1.00 0.00 C ATOM 0 H PHE A 37 -1.815 -2.604 -1.475 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.200 -0.651 -3.430 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.622 0.060 -1.238 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.371 -0.970 -0.569 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.814 1.746 -3.036 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.653 0.138 0.068 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.785 3.589 -3.379 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.276 1.989 -0.256 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.931 3.591 -2.135 1.00 0.00 H new ATOM 548 N CYS A 38 1.382 -2.438 -2.367 1.00 0.00 N ATOM 549 CA CYS A 38 2.812 -2.632 -2.588 1.00 0.00 C ATOM 550 C CYS A 38 3.052 -3.524 -3.798 1.00 0.00 C ATOM 551 O CYS A 38 4.053 -3.378 -4.501 1.00 0.00 O ATOM 552 CB CYS A 38 3.500 -3.174 -1.340 1.00 0.00 C ATOM 553 SG CYS A 38 3.767 -1.939 -0.043 1.00 0.00 S ATOM 0 H CYS A 38 1.005 -2.935 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 38 3.258 -1.660 -2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.900 -3.988 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.462 -3.599 -1.625 1.00 0.00 H new ATOM 558 N ASN A 39 2.033 -4.304 -4.148 1.00 0.00 N ATOM 559 CA ASN A 39 2.031 -5.043 -5.401 1.00 0.00 C ATOM 560 C ASN A 39 2.092 -4.078 -6.585 1.00 0.00 C ATOM 561 O ASN A 39 2.747 -4.360 -7.590 1.00 0.00 O ATOM 562 CB ASN A 39 0.877 -6.038 -5.470 1.00 0.00 C ATOM 563 CG ASN A 39 1.028 -7.203 -4.509 1.00 0.00 C ATOM 564 OD1 ASN A 39 2.139 -7.483 -4.032 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.104 -7.758 -4.074 1.00 0.00 N ATOM 0 H ASN A 39 1.198 -4.439 -3.578 1.00 0.00 H new ATOM 0 HA ASN A 39 2.931 -5.656 -5.453 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.056 -5.517 -5.254 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.799 -6.423 -6.487 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.079 -8.443 -3.319 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.995 -7.497 -4.496 1.00 0.00 H new ATOM 572 N ALA A 40 1.177 -3.113 -6.570 1.00 0.00 N ATOM 573 CA ALA A 40 0.977 -2.234 -7.713 1.00 0.00 C ATOM 574 C ALA A 40 2.153 -1.267 -7.848 1.00 0.00 C ATOM 575 O ALA A 40 2.552 -0.924 -8.964 1.00 0.00 O ATOM 576 CB ALA A 40 -0.341 -1.480 -7.578 1.00 0.00 C ATOM 0 H ALA A 40 0.563 -2.922 -5.778 1.00 0.00 H new ATOM 0 HA ALA A 40 0.928 -2.838 -8.619 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.476 -0.827 -8.440 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.164 -2.192 -7.530 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.326 -0.881 -6.668 1.00 0.00 H new ATOM 582 N VAL A 41 2.910 -1.156 -6.757 1.00 0.00 N ATOM 583 CA VAL A 41 4.201 -0.486 -6.782 1.00 0.00 C ATOM 584 C VAL A 41 5.246 -1.369 -7.459 1.00 0.00 C ATOM 585 O VAL A 41 5.939 -0.937 -8.380 1.00 0.00 O ATOM 586 CB VAL A 41 4.606 -0.046 -5.359 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.972 0.627 -5.321 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.545 0.843 -4.727 1.00 0.00 C ATOM 0 H VAL A 41 2.646 -1.525 -5.843 1.00 0.00 H new ATOM 0 HA VAL A 41 4.129 0.423 -7.379 1.00 0.00 H new ATOM 0 HB VAL A 41 4.683 -0.958 -4.766 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.207 0.916 -4.297 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.730 -0.067 -5.685 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.958 1.514 -5.954 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.863 1.134 -3.726 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.407 1.735 -5.338 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.603 0.297 -4.664 1.00 0.00 H new ATOM 598 N VAL A 42 5.484 -2.530 -6.857 1.00 0.00 N ATOM 599 CA VAL A 42 6.604 -3.377 -7.250 1.00 0.00 C ATOM 600 C VAL A 42 6.434 -3.873 -8.678 1.00 0.00 C ATOM 601 O VAL A 42 7.410 -4.147 -9.378 1.00 0.00 O ATOM 602 CB VAL A 42 6.802 -4.505 -6.215 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.519 -5.279 -5.940 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.930 -5.443 -6.609 1.00 0.00 C ATOM 0 H VAL A 42 4.917 -2.905 -6.096 1.00 0.00 H new ATOM 0 HA VAL A 42 7.525 -2.794 -7.252 1.00 0.00 H new ATOM 0 HB VAL A 42 7.085 -4.014 -5.284 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.716 -6.060 -5.205 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.760 -4.599 -5.553 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.162 -5.732 -6.865 1.00 0.00 H new ATOM 0 HG21 VAL A 42 8.036 -6.222 -5.854 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.704 -5.900 -7.572 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.861 -4.881 -6.684 1.00 0.00 H new ATOM 614 N GLU A 43 5.183 -3.942 -9.121 1.00 0.00 N ATOM 615 CA GLU A 43 4.894 -4.186 -10.532 1.00 0.00 C ATOM 616 C GLU A 43 5.327 -2.984 -11.368 1.00 0.00 C ATOM 617 O GLU A 43 5.828 -3.143 -12.483 1.00 0.00 O ATOM 618 CB GLU A 43 3.382 -4.424 -10.647 1.00 0.00 C ATOM 619 CG GLU A 43 2.742 -5.670 -10.431 1.00 0.00 C ATOM 620 CD GLU A 43 1.988 -6.264 -11.583 1.00 0.00 C ATOM 621 OE1 GLU A 43 1.211 -5.439 -12.113 1.00 0.00 O ATOM 622 OE2 GLU A 43 2.181 -7.384 -12.023 1.00 0.00 O ATOM 0 H GLU A 43 4.359 -3.834 -8.530 1.00 0.00 H new ATOM 0 HA GLU A 43 5.440 -5.053 -10.904 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.914 -3.722 -9.957 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.105 -4.114 -11.655 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.499 -6.388 -10.117 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.049 -5.553 -9.598 1.00 0.00 H new ATOM 629 N SER A 44 4.853 -1.810 -10.954 1.00 0.00 N ATOM 630 CA SER A 44 4.989 -0.606 -11.758 1.00 0.00 C ATOM 631 C SER A 44 6.454 -0.249 -11.963 1.00 0.00 C ATOM 632 O SER A 44 6.818 0.428 -12.925 1.00 0.00 O ATOM 633 CB SER A 44 4.211 0.563 -11.167 1.00 0.00 C ATOM 634 OG SER A 44 4.755 0.980 -9.929 1.00 0.00 O ATOM 0 H SER A 44 4.372 -1.671 -10.065 1.00 0.00 H new ATOM 0 HA SER A 44 4.554 -0.817 -12.735 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.220 1.398 -11.868 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.169 0.274 -11.028 1.00 0.00 H new ATOM 0 HG SER A 44 5.147 0.209 -9.468 1.00 0.00 H new ATOM 640 N ASN A 45 7.311 -0.865 -11.151 1.00 0.00 N ATOM 641 CA ASN A 45 8.741 -0.602 -11.219 1.00 0.00 C ATOM 642 C ASN A 45 9.048 0.805 -10.717 1.00 0.00 C ATOM 643 O ASN A 45 9.674 1.602 -11.417 1.00 0.00 O ATOM 644 CB ASN A 45 9.308 -0.910 -12.603 1.00 0.00 C ATOM 645 CG ASN A 45 10.421 -1.940 -12.579 1.00 0.00 C ATOM 646 OD1 ASN A 45 10.167 -3.145 -12.435 1.00 0.00 O ATOM 647 ND2 ASN A 45 11.665 -1.470 -12.670 1.00 0.00 N ATOM 0 H ASN A 45 7.039 -1.546 -10.442 1.00 0.00 H new ATOM 0 HA ASN A 45 9.260 -1.286 -10.547 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.504 -1.269 -13.246 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.684 0.011 -13.047 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.457 -2.111 -12.622 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.825 -0.470 -12.788 1.00 0.00 H new ATOM 654 N GLY A 46 8.785 1.026 -9.432 1.00 0.00 N ATOM 655 CA GLY A 46 9.290 2.209 -8.743 1.00 0.00 C ATOM 656 C GLY A 46 8.744 3.476 -9.386 1.00 0.00 C ATOM 657 O GLY A 46 9.418 4.505 -9.438 1.00 0.00 O ATOM 0 H GLY A 46 8.227 0.403 -8.848 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.003 2.175 -7.692 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.379 2.218 -8.776 1.00 0.00 H new ATOM 661 N THR A 47 7.438 3.457 -9.651 1.00 0.00 N ATOM 662 CA THR A 47 6.773 4.604 -10.252 1.00 0.00 C ATOM 663 C THR A 47 5.600 5.056 -9.394 1.00 0.00 C ATOM 664 O THR A 47 5.480 6.225 -9.036 1.00 0.00 O ATOM 665 CB THR A 47 6.300 4.293 -11.735 1.00 0.00 C ATOM 666 OG1 THR A 47 5.114 3.471 -11.650 1.00 0.00 O ATOM 667 CG2 THR A 47 7.397 3.715 -12.627 1.00 0.00 C ATOM 0 H THR A 47 6.826 2.664 -9.459 1.00 0.00 H new ATOM 0 HA THR A 47 7.497 5.417 -10.302 1.00 0.00 H new ATOM 0 HB THR A 47 6.057 5.226 -12.243 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.705 3.394 -12.537 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.996 3.530 -13.623 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.222 4.424 -12.694 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.757 2.779 -12.201 1.00 0.00 H new ATOM 675 N LEU A 48 4.707 4.111 -9.107 1.00 0.00 N ATOM 676 CA LEU A 48 3.620 4.368 -8.165 1.00 0.00 C ATOM 677 C LEU A 48 4.175 4.525 -6.753 1.00 0.00 C ATOM 678 O LEU A 48 5.304 4.124 -6.469 1.00 0.00 O ATOM 679 CB LEU A 48 2.605 3.223 -8.310 1.00 0.00 C ATOM 680 CG LEU A 48 1.513 3.145 -7.255 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.339 4.041 -7.617 1.00 0.00 C ATOM 682 CD2 LEU A 48 1.055 1.695 -7.137 1.00 0.00 C ATOM 0 H LEU A 48 4.713 3.173 -9.507 1.00 0.00 H new ATOM 0 HA LEU A 48 3.107 5.306 -8.379 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.130 3.311 -9.287 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.152 2.280 -8.305 1.00 0.00 H new ATOM 0 HG LEU A 48 1.909 3.491 -6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.427 3.966 -6.846 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.679 5.074 -7.691 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.077 3.726 -8.574 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.271 1.621 -6.383 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.668 1.356 -8.098 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.899 1.070 -6.845 1.00 0.00 H new ATOM 694 N THR A 49 3.436 5.261 -5.928 1.00 0.00 N ATOM 695 CA THR A 49 3.975 5.733 -4.652 1.00 0.00 C ATOM 696 C THR A 49 2.858 6.363 -3.819 1.00 0.00 C ATOM 697 O THR A 49 1.700 6.385 -4.246 1.00 0.00 O ATOM 698 CB THR A 49 5.187 6.718 -4.864 1.00 0.00 C ATOM 699 OG1 THR A 49 5.435 7.400 -3.598 1.00 0.00 O ATOM 700 CG2 THR A 49 5.004 7.699 -6.022 1.00 0.00 C ATOM 0 H THR A 49 2.473 5.542 -6.115 1.00 0.00 H new ATOM 0 HA THR A 49 4.369 4.879 -4.100 1.00 0.00 H new ATOM 0 HB THR A 49 6.057 6.132 -5.160 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.187 8.019 -3.702 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.883 8.340 -6.098 1.00 0.00 H new ATOM 0 HG22 THR A 49 4.877 7.145 -6.952 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.122 8.313 -5.843 1.00 0.00 H new ATOM 708 N LEU A 50 3.155 6.586 -2.540 1.00 0.00 N ATOM 709 CA LEU A 50 2.096 6.695 -1.523 1.00 0.00 C ATOM 710 C LEU A 50 1.832 8.156 -1.202 1.00 0.00 C ATOM 711 O LEU A 50 2.706 8.876 -0.723 1.00 0.00 O ATOM 712 CB LEU A 50 2.549 5.851 -0.324 1.00 0.00 C ATOM 713 CG LEU A 50 1.564 5.602 0.794 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.226 5.103 0.264 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.158 4.556 1.741 1.00 0.00 C ATOM 0 H LEU A 50 4.104 6.694 -2.181 1.00 0.00 H new ATOM 0 HA LEU A 50 1.136 6.309 -1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.872 4.882 -0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.426 6.332 0.108 1.00 0.00 H new ATOM 0 HG LEU A 50 1.384 6.542 1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.456 4.935 1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.199 5.848 -0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.375 4.168 -0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.459 4.364 2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.340 3.631 1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.098 4.927 2.150 1.00 0.00 H new ATOM 727 N SER A 51 0.595 8.583 -1.448 1.00 0.00 N ATOM 728 CA SER A 51 0.152 9.903 -1.010 1.00 0.00 C ATOM 729 C SER A 51 -0.160 9.884 0.484 1.00 0.00 C ATOM 730 O SER A 51 0.457 10.606 1.267 1.00 0.00 O ATOM 731 CB SER A 51 -1.044 10.386 -1.817 1.00 0.00 C ATOM 732 OG SER A 51 -1.388 11.721 -1.490 1.00 0.00 O ATOM 0 H SER A 51 -0.112 8.039 -1.944 1.00 0.00 H new ATOM 0 HA SER A 51 0.963 10.610 -1.185 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.817 10.318 -2.881 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.897 9.734 -1.631 1.00 0.00 H new ATOM 0 HG SER A 51 -2.159 12.001 -2.027 1.00 0.00 H new ATOM 738 N HIS A 52 -0.865 8.824 0.892 1.00 0.00 N ATOM 739 CA HIS A 52 -1.205 8.644 2.296 1.00 0.00 C ATOM 740 C HIS A 52 -1.822 7.265 2.522 1.00 0.00 C ATOM 741 O HIS A 52 -2.544 6.752 1.664 1.00 0.00 O ATOM 742 CB HIS A 52 -2.178 9.722 2.840 1.00 0.00 C ATOM 743 CG HIS A 52 -3.460 9.777 2.053 1.00 0.00 C ATOM 744 ND1 HIS A 52 -4.673 9.356 2.538 1.00 0.00 N ATOM 745 CD2 HIS A 52 -3.638 9.975 0.723 1.00 0.00 C ATOM 746 CE1 HIS A 52 -5.547 9.313 1.545 1.00 0.00 C ATOM 747 NE2 HIS A 52 -4.950 9.702 0.441 1.00 0.00 N ATOM 0 H HIS A 52 -1.206 8.088 0.273 1.00 0.00 H new ATOM 0 HA HIS A 52 -0.268 8.743 2.843 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.404 9.511 3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.692 10.697 2.809 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.870 9.115 3.509 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.884 10.290 0.017 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.580 9.009 1.628 1.00 0.00 H new ATOM 756 N PHE A 53 -1.758 6.814 3.771 1.00 0.00 N ATOM 757 CA PHE A 53 -2.539 5.664 4.212 1.00 0.00 C ATOM 758 C PHE A 53 -4.029 5.949 4.070 1.00 0.00 C ATOM 759 O PHE A 53 -4.436 6.938 3.466 1.00 0.00 O ATOM 760 CB PHE A 53 -2.243 5.245 5.675 1.00 0.00 C ATOM 761 CG PHE A 53 -0.844 4.720 5.850 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.294 5.482 5.582 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.705 3.482 6.484 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.566 5.002 5.910 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.549 2.957 6.756 1.00 0.00 C ATOM 766 CZ PHE A 53 1.685 3.724 6.484 1.00 0.00 C ATOM 0 H PHE A 53 -1.172 7.228 4.496 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.244 4.836 3.568 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.391 6.102 6.332 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.956 4.480 5.982 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.191 6.451 5.117 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.587 2.926 6.766 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.444 5.604 5.725 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.647 1.966 7.174 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.664 3.331 6.717 1.00 0.00 H new ATOM 776 N GLY A 54 -4.837 4.993 4.521 1.00 0.00 N ATOM 777 CA GLY A 54 -6.280 5.084 4.380 1.00 0.00 C ATOM 778 C GLY A 54 -6.678 5.154 2.910 1.00 0.00 C ATOM 779 O GLY A 54 -5.828 5.241 2.025 1.00 0.00 O ATOM 0 H GLY A 54 -4.512 4.146 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.751 4.219 4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.646 5.968 4.903 1.00 0.00 H new ATOM 783 N LYS A 55 -7.973 5.384 2.688 1.00 0.00 N ATOM 784 CA LYS A 55 -8.500 5.480 1.334 1.00 0.00 C ATOM 785 C LYS A 55 -8.583 6.939 0.898 1.00 0.00 C ATOM 786 O LYS A 55 -8.515 7.853 1.717 1.00 0.00 O ATOM 787 CB LYS A 55 -9.884 4.842 1.212 1.00 0.00 C ATOM 788 CG LYS A 55 -10.965 5.526 2.046 1.00 0.00 C ATOM 789 CD LYS A 55 -11.057 4.990 3.462 1.00 0.00 C ATOM 790 CE LYS A 55 -12.421 4.636 3.902 1.00 0.00 C ATOM 791 NZ LYS A 55 -13.350 5.767 3.784 1.00 0.00 N ATOM 0 H LYS A 55 -8.668 5.506 3.424 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.813 4.936 0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.186 4.855 0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.817 3.796 1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.764 6.597 2.082 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.929 5.400 1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.423 4.107 3.543 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.652 5.737 4.145 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.789 3.801 3.305 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.391 4.298 4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.183 5.595 4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.876 6.639 4.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.650 5.868 2.793 1.00 0.00 H new ATOM 805 N CYS A 56 -8.630 7.144 -0.417 1.00 0.00 N ATOM 806 CA CYS A 56 -8.294 8.464 -0.976 1.00 0.00 C ATOM 807 C CYS A 56 -9.463 9.422 -0.755 1.00 0.00 C ATOM 808 O CYS A 56 -10.623 9.012 -0.904 1.00 0.00 O ATOM 809 CB CYS A 56 -7.937 8.340 -2.448 1.00 0.00 C ATOM 810 SG CYS A 56 -6.537 9.332 -3.014 1.00 0.00 S ATOM 811 OXT CYS A 56 -9.243 10.638 -0.656 1.00 0.00 O ATOM 0 H CYS A 56 -8.890 6.437 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.420 8.868 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.724 7.293 -2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.812 8.614 -3.037 1.00 0.00 H new