USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 258 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 Single : A 5 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0797) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 146:sc= -0.52 (180deg=-1.96!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -11.5! C(o=-11!,f=-24!) USER MOD Single : A 31 HIS : no HD1:sc= -17! C(o=-17!,f=-15!) USER MOD Single : A 32 LYS NZ :NH3+ -142:sc= -0.0108 (180deg=-0.552) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -12.060 -2.710 -5.228 1.00 0.00 N ATOM 33 CA CYS A 3 -10.849 -2.145 -5.811 1.00 0.00 C ATOM 34 C CYS A 3 -9.945 -1.553 -4.737 1.00 0.00 C ATOM 35 O CYS A 3 -10.017 -1.923 -3.564 1.00 0.00 O ATOM 36 CB CYS A 3 -11.201 -1.047 -6.817 1.00 0.00 C ATOM 37 SG CYS A 3 -11.371 0.602 -6.061 1.00 0.00 S ATOM 0 HA CYS A 3 -10.322 -2.955 -6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.429 -1.008 -7.586 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.135 -1.308 -7.316 1.00 0.00 H new ATOM 42 N VAL A 4 -9.105 -0.613 -5.156 1.00 0.00 N ATOM 43 CA VAL A 4 -8.186 0.070 -4.258 1.00 0.00 C ATOM 44 C VAL A 4 -7.826 1.436 -4.820 1.00 0.00 C ATOM 45 O VAL A 4 -7.422 1.557 -5.977 1.00 0.00 O ATOM 46 CB VAL A 4 -6.895 -0.732 -4.032 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.057 -0.097 -2.933 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.218 -2.177 -3.695 1.00 0.00 C ATOM 0 H VAL A 4 -9.043 -0.305 -6.126 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.694 0.176 -3.300 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.314 -0.718 -4.954 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.147 -0.679 -2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.795 0.922 -3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.628 -0.078 -2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.292 -2.730 -3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.820 -2.213 -2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.774 -2.627 -4.517 1.00 0.00 H new ATOM 58 N LYS A 5 -7.990 2.465 -4.004 1.00 0.00 N ATOM 59 CA LYS A 5 -7.697 3.826 -4.425 1.00 0.00 C ATOM 60 C LYS A 5 -6.201 4.113 -4.381 1.00 0.00 C ATOM 61 O LYS A 5 -5.477 3.570 -3.546 1.00 0.00 O ATOM 62 CB LYS A 5 -8.439 4.826 -3.542 1.00 0.00 C ATOM 63 CG LYS A 5 -9.246 5.848 -4.326 1.00 0.00 C ATOM 64 CD LYS A 5 -10.207 5.178 -5.293 1.00 0.00 C ATOM 65 CE LYS A 5 -11.058 4.130 -4.595 1.00 0.00 C ATOM 66 NZ LYS A 5 -11.820 4.706 -3.452 1.00 0.00 N ATOM 0 H LYS A 5 -8.325 2.383 -3.044 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.035 3.932 -5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.107 4.282 -2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.718 5.349 -2.914 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.805 6.479 -3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.570 6.501 -4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.853 5.930 -5.746 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.645 4.712 -6.102 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.753 3.691 -5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.419 3.323 -4.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.512 4.009 -3.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.163 4.948 -2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.319 5.564 -3.764 1.00 0.00 H new ATOM 80 N LYS A 6 -5.746 4.978 -5.282 1.00 0.00 N ATOM 81 CA LYS A 6 -4.339 5.348 -5.343 1.00 0.00 C ATOM 82 C LYS A 6 -3.892 5.979 -4.030 1.00 0.00 C ATOM 83 O LYS A 6 -4.636 6.741 -3.412 1.00 0.00 O ATOM 84 CB LYS A 6 -4.098 6.319 -6.500 1.00 0.00 C ATOM 85 CG LYS A 6 -2.704 6.919 -6.509 1.00 0.00 C ATOM 86 CD LYS A 6 -2.479 7.830 -5.312 1.00 0.00 C ATOM 87 CE LYS A 6 -2.002 9.207 -5.744 1.00 0.00 C ATOM 88 NZ LYS A 6 -3.100 10.211 -5.709 1.00 0.00 N ATOM 0 H LYS A 6 -6.333 5.435 -5.980 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.753 4.444 -5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.266 5.797 -7.442 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.831 7.124 -6.446 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.963 6.120 -6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.556 7.484 -7.430 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.406 7.925 -4.746 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.743 7.381 -4.645 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.192 9.532 -5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.594 9.150 -6.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.734 11.137 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.862 9.914 -6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.472 10.285 -4.741 1.00 0.00 H new ATOM 102 N ASP A 7 -2.676 5.656 -3.608 1.00 0.00 N ATOM 103 CA ASP A 7 -2.132 6.190 -2.365 1.00 0.00 C ATOM 104 C ASP A 7 -2.406 5.237 -1.208 1.00 0.00 C ATOM 105 O ASP A 7 -1.780 5.332 -0.152 1.00 0.00 O ATOM 106 CB ASP A 7 -2.733 7.565 -2.065 1.00 0.00 C ATOM 107 CG ASP A 7 -1.899 8.358 -1.079 1.00 0.00 C ATOM 108 OD1 ASP A 7 -0.709 8.023 -0.902 1.00 0.00 O ATOM 109 OD2 ASP A 7 -2.435 9.315 -0.482 1.00 0.00 O ATOM 0 H ASP A 7 -2.048 5.027 -4.108 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.054 6.296 -2.482 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.826 8.128 -2.994 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.740 7.439 -1.666 1.00 0.00 H new ATOM 114 N GLU A 8 -3.342 4.316 -1.416 1.00 0.00 N ATOM 115 CA GLU A 8 -3.694 3.343 -0.391 1.00 0.00 C ATOM 116 C GLU A 8 -2.829 2.097 -0.517 1.00 0.00 C ATOM 117 O GLU A 8 -2.499 1.669 -1.622 1.00 0.00 O ATOM 118 CB GLU A 8 -5.172 2.967 -0.494 1.00 0.00 C ATOM 119 CG GLU A 8 -6.092 3.913 0.259 1.00 0.00 C ATOM 120 CD GLU A 8 -6.898 3.210 1.334 1.00 0.00 C ATOM 121 OE1 GLU A 8 -7.910 2.564 0.989 1.00 0.00 O ATOM 122 OE2 GLU A 8 -6.517 3.306 2.519 1.00 0.00 O ATOM 0 H GLU A 8 -3.869 4.224 -2.284 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.515 3.796 0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.462 2.950 -1.545 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.309 1.956 -0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.498 4.705 0.715 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.772 4.390 -0.446 1.00 0.00 H new ATOM 129 N LEU A 9 -2.459 1.520 0.620 1.00 0.00 N ATOM 130 CA LEU A 9 -1.629 0.329 0.637 1.00 0.00 C ATOM 131 C LEU A 9 -2.288 -0.812 -0.130 1.00 0.00 C ATOM 132 O LEU A 9 -3.393 -0.666 -0.653 1.00 0.00 O ATOM 133 CB LEU A 9 -1.364 -0.090 2.079 1.00 0.00 C ATOM 134 CG LEU A 9 -0.381 0.801 2.841 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.980 0.131 2.938 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.262 2.163 2.174 1.00 0.00 C ATOM 0 H LEU A 9 -2.724 1.862 1.544 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.684 0.560 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.312 -0.103 2.618 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.982 -1.111 2.081 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.764 0.949 3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.666 0.779 3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.882 -0.818 3.465 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.369 -0.049 1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.442 2.781 2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.096 2.038 1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.238 2.648 2.160 1.00 0.00 H new ATOM 148 N CYS A 10 -1.599 -1.946 -0.195 1.00 0.00 N ATOM 149 CA CYS A 10 -2.114 -3.111 -0.900 1.00 0.00 C ATOM 150 C CYS A 10 -1.105 -4.247 -0.867 1.00 0.00 C ATOM 151 O CYS A 10 -0.040 -4.128 -0.261 1.00 0.00 O ATOM 152 CB CYS A 10 -2.435 -2.756 -2.350 1.00 0.00 C ATOM 153 SG CYS A 10 -3.812 -3.712 -3.062 1.00 0.00 S ATOM 0 H CYS A 10 -0.683 -2.082 0.232 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.027 -3.433 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.675 -1.694 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.544 -2.915 -2.958 1.00 0.00 H new ATOM 158 N ILE A 11 -1.444 -5.349 -1.523 1.00 0.00 N ATOM 159 CA ILE A 11 -0.565 -6.501 -1.566 1.00 0.00 C ATOM 160 C ILE A 11 -0.573 -7.151 -2.945 1.00 0.00 C ATOM 161 O ILE A 11 -1.610 -7.615 -3.419 1.00 0.00 O ATOM 162 CB ILE A 11 -0.977 -7.542 -0.515 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.732 -6.869 0.633 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.246 -8.278 0.007 1.00 0.00 C ATOM 165 CD1 ILE A 11 -3.066 -7.516 0.940 1.00 0.00 C ATOM 0 H ILE A 11 -2.321 -5.466 -2.031 1.00 0.00 H new ATOM 0 HA ILE A 11 0.442 -6.147 -1.348 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.641 -8.268 -0.984 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.111 -6.892 1.529 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.894 -5.820 0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.062 -9.013 0.751 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.745 -8.785 -0.819 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.933 -7.565 0.463 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.546 -6.988 1.764 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.705 -7.469 0.058 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.909 -8.558 1.219 1.00 0.00 H new ATOM 177 N PRO A 12 0.593 -7.192 -3.607 1.00 0.00 N ATOM 178 CA PRO A 12 0.731 -7.787 -4.940 1.00 0.00 C ATOM 179 C PRO A 12 0.504 -9.294 -4.921 1.00 0.00 C ATOM 180 O PRO A 12 1.027 -10.022 -5.766 1.00 0.00 O ATOM 181 CB PRO A 12 2.181 -7.473 -5.338 1.00 0.00 C ATOM 182 CG PRO A 12 2.644 -6.433 -4.372 1.00 0.00 C ATOM 183 CD PRO A 12 1.866 -6.662 -3.110 1.00 0.00 C ATOM 0 HA PRO A 12 -0.006 -7.389 -5.637 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.805 -8.365 -5.283 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.236 -7.108 -6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.715 -6.519 -4.190 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.466 -5.431 -4.763 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.367 -7.368 -2.448 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.728 -5.739 -2.547 1.00 0.00 H new ATOM 191 N TYR A 13 -0.277 -9.757 -3.951 1.00 0.00 N ATOM 192 CA TYR A 13 -0.572 -11.178 -3.819 1.00 0.00 C ATOM 193 C TYR A 13 -1.754 -11.401 -2.885 1.00 0.00 C ATOM 194 O TYR A 13 -1.845 -12.435 -2.223 1.00 0.00 O ATOM 195 CB TYR A 13 0.648 -11.928 -3.285 1.00 0.00 C ATOM 196 CG TYR A 13 1.844 -11.039 -3.027 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.842 -10.130 -1.976 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.974 -11.109 -3.832 1.00 0.00 C ATOM 199 CE1 TYR A 13 2.934 -9.315 -1.737 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.068 -10.300 -3.598 1.00 0.00 C ATOM 201 CZ TYR A 13 4.043 -9.404 -2.550 1.00 0.00 C ATOM 202 OH TYR A 13 5.130 -8.594 -2.314 1.00 0.00 O ATOM 0 H TYR A 13 -0.717 -9.168 -3.244 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.826 -11.561 -4.807 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.376 -12.433 -2.358 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.929 -12.702 -3.999 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.975 -10.059 -1.336 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.997 -11.808 -4.655 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.917 -8.612 -0.917 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.939 -10.369 -4.233 1.00 0.00 H new ATOM 0 HH TYR A 13 5.828 -8.782 -2.976 1.00 0.00 H new ATOM 212 N TYR A 14 -2.652 -10.426 -2.825 1.00 0.00 N ATOM 213 CA TYR A 14 -3.817 -10.529 -1.958 1.00 0.00 C ATOM 214 C TYR A 14 -4.974 -9.676 -2.468 1.00 0.00 C ATOM 215 O TYR A 14 -6.101 -10.154 -2.590 1.00 0.00 O ATOM 216 CB TYR A 14 -3.443 -10.111 -0.536 1.00 0.00 C ATOM 217 CG TYR A 14 -3.293 -11.273 0.420 1.00 0.00 C ATOM 218 CD1 TYR A 14 -4.260 -12.267 0.493 1.00 0.00 C ATOM 219 CD2 TYR A 14 -2.182 -11.375 1.248 1.00 0.00 C ATOM 220 CE1 TYR A 14 -4.124 -13.330 1.366 1.00 0.00 C ATOM 221 CE2 TYR A 14 -2.039 -12.435 2.122 1.00 0.00 C ATOM 222 CZ TYR A 14 -3.012 -13.410 2.177 1.00 0.00 C ATOM 223 OH TYR A 14 -2.874 -14.467 3.047 1.00 0.00 O ATOM 0 H TYR A 14 -2.596 -9.561 -3.363 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.146 -11.568 -1.958 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.507 -9.553 -0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.206 -9.433 -0.153 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.132 -12.209 -0.142 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.418 -10.613 1.208 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.885 -14.094 1.413 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.169 -12.500 2.759 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.035 -14.374 3.545 1.00 0.00 H new ATOM 233 N LEU A 15 -4.694 -8.408 -2.757 1.00 0.00 N ATOM 234 CA LEU A 15 -5.724 -7.497 -3.244 1.00 0.00 C ATOM 235 C LEU A 15 -5.318 -6.845 -4.560 1.00 0.00 C ATOM 236 O LEU A 15 -4.177 -6.970 -5.006 1.00 0.00 O ATOM 237 CB LEU A 15 -6.010 -6.416 -2.204 1.00 0.00 C ATOM 238 CG LEU A 15 -5.590 -6.763 -0.778 1.00 0.00 C ATOM 239 CD1 LEU A 15 -5.672 -5.533 0.107 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.457 -7.881 -0.223 1.00 0.00 C ATOM 0 H LEU A 15 -3.768 -7.990 -2.663 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.626 -8.084 -3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.500 -5.501 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.079 -6.202 -2.210 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.557 -7.110 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.370 -5.794 1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.009 -4.760 -0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.696 -5.160 0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.143 -8.114 0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.500 -7.564 -0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.351 -8.768 -0.848 1.00 0.00 H new ATOM 252 N ASP A 16 -6.265 -6.138 -5.170 1.00 0.00 N ATOM 253 CA ASP A 16 -6.023 -5.447 -6.431 1.00 0.00 C ATOM 254 C ASP A 16 -6.574 -4.027 -6.368 1.00 0.00 C ATOM 255 O ASP A 16 -7.475 -3.740 -5.583 1.00 0.00 O ATOM 256 CB ASP A 16 -6.668 -6.210 -7.591 1.00 0.00 C ATOM 257 CG ASP A 16 -8.165 -6.370 -7.416 1.00 0.00 C ATOM 258 OD1 ASP A 16 -8.582 -7.121 -6.509 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.923 -5.745 -8.187 1.00 0.00 O ATOM 0 H ASP A 16 -7.212 -6.029 -4.808 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.947 -5.401 -6.599 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.468 -5.683 -8.524 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.208 -7.194 -7.675 1.00 0.00 H new ATOM 264 N CYS A 17 -6.027 -3.139 -7.191 1.00 0.00 N ATOM 265 CA CYS A 17 -6.465 -1.753 -7.212 1.00 0.00 C ATOM 266 C CYS A 17 -7.612 -1.556 -8.195 1.00 0.00 C ATOM 267 O CYS A 17 -7.962 -2.465 -8.948 1.00 0.00 O ATOM 268 CB CYS A 17 -5.295 -0.845 -7.578 1.00 0.00 C ATOM 269 SG CYS A 17 -3.831 -1.063 -6.521 1.00 0.00 S ATOM 0 H CYS A 17 -5.280 -3.356 -7.851 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.825 -1.491 -6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.013 -1.032 -8.614 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.622 0.193 -7.519 1.00 0.00 H new ATOM 274 N CYS A 18 -8.201 -0.365 -8.178 1.00 0.00 N ATOM 275 CA CYS A 18 -9.315 -0.052 -9.060 1.00 0.00 C ATOM 276 C CYS A 18 -8.854 0.037 -10.511 1.00 0.00 C ATOM 277 O CYS A 18 -8.785 -0.969 -11.215 1.00 0.00 O ATOM 278 CB CYS A 18 -9.972 1.262 -8.643 1.00 0.00 C ATOM 279 SG CYS A 18 -9.830 1.639 -6.869 1.00 0.00 S ATOM 0 H CYS A 18 -7.924 0.399 -7.562 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.045 -0.857 -8.977 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.523 2.076 -9.213 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.028 1.228 -8.912 1.00 0.00 H new ATOM 284 N GLU A 19 -8.543 1.252 -10.954 1.00 0.00 N ATOM 285 CA GLU A 19 -8.092 1.474 -12.323 1.00 0.00 C ATOM 286 C GLU A 19 -7.860 2.957 -12.590 1.00 0.00 C ATOM 287 O GLU A 19 -8.626 3.807 -12.135 1.00 0.00 O ATOM 288 CB GLU A 19 -9.120 0.923 -13.313 1.00 0.00 C ATOM 289 CG GLU A 19 -8.500 0.171 -14.480 1.00 0.00 C ATOM 290 CD GLU A 19 -8.920 0.732 -15.824 1.00 0.00 C ATOM 291 OE1 GLU A 19 -8.817 1.963 -16.012 1.00 0.00 O ATOM 292 OE2 GLU A 19 -9.352 -0.059 -16.690 1.00 0.00 O ATOM 0 H GLU A 19 -8.595 2.097 -10.385 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.146 0.949 -12.456 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.801 0.257 -12.783 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.718 1.748 -13.700 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.414 0.211 -14.397 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.786 -0.879 -14.424 1.00 0.00 H new ATOM 299 N PRO A 20 -6.794 3.286 -13.335 1.00 0.00 N ATOM 300 CA PRO A 20 -5.872 2.302 -13.886 1.00 0.00 C ATOM 301 C PRO A 20 -4.709 2.004 -12.944 1.00 0.00 C ATOM 302 O PRO A 20 -3.587 1.754 -13.387 1.00 0.00 O ATOM 303 CB PRO A 20 -5.373 3.003 -15.145 1.00 0.00 C ATOM 304 CG PRO A 20 -5.365 4.456 -14.791 1.00 0.00 C ATOM 305 CD PRO A 20 -6.400 4.656 -13.705 1.00 0.00 C ATOM 0 HA PRO A 20 -6.342 1.334 -14.061 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.377 2.657 -15.423 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.027 2.806 -15.994 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.378 4.762 -14.444 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.599 5.066 -15.663 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.986 5.197 -12.854 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.251 5.233 -14.066 1.00 0.00 H new ATOM 313 N LEU A 21 -4.981 2.037 -11.644 1.00 0.00 N ATOM 314 CA LEU A 21 -3.955 1.776 -10.640 1.00 0.00 C ATOM 315 C LEU A 21 -3.639 0.287 -10.548 1.00 0.00 C ATOM 316 O LEU A 21 -4.360 -0.549 -11.094 1.00 0.00 O ATOM 317 CB LEU A 21 -4.406 2.294 -9.273 1.00 0.00 C ATOM 318 CG LEU A 21 -4.936 3.728 -9.266 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.708 4.004 -7.986 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.792 4.719 -9.423 1.00 0.00 C ATOM 0 H LEU A 21 -5.904 2.242 -11.260 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.050 2.301 -10.944 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.184 1.634 -8.890 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.565 2.230 -8.582 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.615 3.849 -10.110 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.078 5.029 -7.998 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.550 3.315 -7.913 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.051 3.866 -7.128 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.187 5.735 -9.416 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.089 4.597 -8.599 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.279 4.536 -10.367 1.00 0.00 H new ATOM 332 N GLU A 22 -2.555 -0.036 -9.848 1.00 0.00 N ATOM 333 CA GLU A 22 -2.140 -1.422 -9.675 1.00 0.00 C ATOM 334 C GLU A 22 -1.840 -1.716 -8.208 1.00 0.00 C ATOM 335 O GLU A 22 -1.221 -0.909 -7.516 1.00 0.00 O ATOM 336 CB GLU A 22 -0.908 -1.722 -10.533 1.00 0.00 C ATOM 337 CG GLU A 22 -1.040 -2.988 -11.363 1.00 0.00 C ATOM 338 CD GLU A 22 -2.332 -3.035 -12.155 1.00 0.00 C ATOM 339 OE1 GLU A 22 -2.633 -2.047 -12.857 1.00 0.00 O ATOM 340 OE2 GLU A 22 -3.042 -4.059 -12.074 1.00 0.00 O ATOM 0 H GLU A 22 -1.948 0.645 -9.391 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.959 -2.065 -9.998 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.725 -0.878 -11.198 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.037 -1.812 -9.884 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.195 -3.058 -12.048 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.990 -3.856 -10.705 1.00 0.00 H new ATOM 347 N CYS A 23 -2.286 -2.877 -7.744 1.00 0.00 N ATOM 348 CA CYS A 23 -2.074 -3.286 -6.361 1.00 0.00 C ATOM 349 C CYS A 23 -0.679 -3.874 -6.176 1.00 0.00 C ATOM 350 O CYS A 23 -0.513 -5.090 -6.110 1.00 0.00 O ATOM 351 CB CYS A 23 -3.132 -4.313 -5.955 1.00 0.00 C ATOM 352 SG CYS A 23 -2.885 -5.028 -4.297 1.00 0.00 S ATOM 0 H CYS A 23 -2.799 -3.555 -8.308 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.162 -2.406 -5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.113 -3.840 -5.992 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.139 -5.119 -6.688 1.00 0.00 H new ATOM 357 N LYS A 24 0.324 -3.003 -6.097 1.00 0.00 N ATOM 358 CA LYS A 24 1.702 -3.448 -5.922 1.00 0.00 C ATOM 359 C LYS A 24 2.533 -2.408 -5.179 1.00 0.00 C ATOM 360 O LYS A 24 2.007 -1.414 -4.681 1.00 0.00 O ATOM 361 CB LYS A 24 2.337 -3.753 -7.281 1.00 0.00 C ATOM 362 CG LYS A 24 2.119 -2.661 -8.314 1.00 0.00 C ATOM 363 CD LYS A 24 3.105 -1.519 -8.131 1.00 0.00 C ATOM 364 CE LYS A 24 3.953 -1.311 -9.375 1.00 0.00 C ATOM 365 NZ LYS A 24 3.141 -1.388 -10.621 1.00 0.00 N ATOM 0 H LYS A 24 0.209 -1.991 -6.151 1.00 0.00 H new ATOM 0 HA LYS A 24 1.684 -4.357 -5.321 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.408 -3.905 -7.146 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.928 -4.689 -7.662 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.226 -3.079 -9.315 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.101 -2.281 -8.234 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.563 -0.602 -7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.752 -1.728 -7.279 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.444 -0.339 -9.321 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.740 -2.064 -9.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.526 -0.729 -11.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.173 -2.357 -10.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.156 -1.131 -10.410 1.00 0.00 H new ATOM 379 N LYS A 25 3.839 -2.648 -5.114 1.00 0.00 N ATOM 380 CA LYS A 25 4.760 -1.742 -4.436 1.00 0.00 C ATOM 381 C LYS A 25 4.771 -0.369 -5.097 1.00 0.00 C ATOM 382 O LYS A 25 4.913 -0.253 -6.314 1.00 0.00 O ATOM 383 CB LYS A 25 6.172 -2.328 -4.439 1.00 0.00 C ATOM 384 CG LYS A 25 7.033 -1.854 -3.280 1.00 0.00 C ATOM 385 CD LYS A 25 8.514 -2.020 -3.582 1.00 0.00 C ATOM 386 CE LYS A 25 8.847 -3.450 -3.975 1.00 0.00 C ATOM 387 NZ LYS A 25 10.256 -3.587 -4.438 1.00 0.00 N ATOM 0 H LYS A 25 4.285 -3.468 -5.525 1.00 0.00 H new ATOM 0 HA LYS A 25 4.418 -1.624 -3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.104 -3.415 -4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.663 -2.065 -5.376 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.818 -0.806 -3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.778 -2.417 -2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.800 -1.344 -4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.099 -1.737 -2.707 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.680 -4.109 -3.123 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.172 -3.775 -4.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.442 -4.577 -4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.410 -2.978 -5.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.902 -3.301 -3.674 1.00 0.00 H new ATOM 401 N VAL A 26 4.632 0.669 -4.280 1.00 0.00 N ATOM 402 CA VAL A 26 4.639 2.037 -4.771 1.00 0.00 C ATOM 403 C VAL A 26 6.061 2.578 -4.792 1.00 0.00 C ATOM 404 O VAL A 26 6.371 3.529 -5.509 1.00 0.00 O ATOM 405 CB VAL A 26 3.770 2.950 -3.891 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.141 4.052 -4.724 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.704 2.138 -3.169 1.00 0.00 C ATOM 0 H VAL A 26 4.513 0.586 -3.270 1.00 0.00 H new ATOM 0 HA VAL A 26 4.229 2.028 -5.781 1.00 0.00 H new ATOM 0 HB VAL A 26 4.408 3.416 -3.140 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.530 4.688 -4.084 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.925 4.650 -5.187 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.516 3.610 -5.500 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.098 2.801 -2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.067 1.642 -3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.182 1.389 -2.538 1.00 0.00 H new ATOM 417 N ASN A 27 6.920 1.953 -3.996 1.00 0.00 N ATOM 418 CA ASN A 27 8.316 2.349 -3.905 1.00 0.00 C ATOM 419 C ASN A 27 9.219 1.124 -3.826 1.00 0.00 C ATOM 420 O ASN A 27 9.415 0.418 -4.815 1.00 0.00 O ATOM 421 CB ASN A 27 8.535 3.225 -2.679 1.00 0.00 C ATOM 422 CG ASN A 27 7.234 3.630 -2.013 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.160 3.518 -2.605 1.00 0.00 O ATOM 424 ND2 ASN A 27 7.325 4.103 -0.777 1.00 0.00 N ATOM 0 H ASN A 27 6.669 1.164 -3.401 1.00 0.00 H new ATOM 0 HA ASN A 27 8.569 2.915 -4.802 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.156 2.690 -1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.084 4.120 -2.970 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.483 4.392 -0.278 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.237 4.178 -0.326 1.00 0.00 H new ATOM 431 N TRP A 28 9.758 0.877 -2.639 1.00 0.00 N ATOM 432 CA TRP A 28 10.633 -0.262 -2.415 1.00 0.00 C ATOM 433 C TRP A 28 10.256 -0.988 -1.128 1.00 0.00 C ATOM 434 O TRP A 28 10.544 -2.173 -0.962 1.00 0.00 O ATOM 435 CB TRP A 28 12.092 0.192 -2.343 1.00 0.00 C ATOM 436 CG TRP A 28 12.581 0.365 -0.939 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.946 1.026 0.071 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.807 -0.132 -0.387 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.700 0.971 1.219 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.847 0.266 0.963 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.873 -0.873 -0.902 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.911 -0.054 1.803 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.929 -1.190 -0.067 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.940 -0.780 1.271 1.00 0.00 C ATOM 0 H TRP A 28 9.602 1.455 -1.813 1.00 0.00 H new ATOM 0 HA TRP A 28 10.514 -0.949 -3.253 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.720 -0.538 -2.853 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.200 1.135 -2.879 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.990 1.521 -0.018 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.447 1.387 2.115 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.873 -1.193 -1.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.923 0.260 2.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.759 -1.763 -0.454 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.780 -1.043 1.897 1.00 0.00 H new ATOM 455 N TRP A 29 9.612 -0.263 -0.217 1.00 0.00 N ATOM 456 CA TRP A 29 9.197 -0.831 1.059 1.00 0.00 C ATOM 457 C TRP A 29 7.703 -0.626 1.292 1.00 0.00 C ATOM 458 O TRP A 29 7.051 -1.435 1.950 1.00 0.00 O ATOM 459 CB TRP A 29 9.993 -0.197 2.203 1.00 0.00 C ATOM 460 CG TRP A 29 9.305 0.981 2.824 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.286 0.952 3.732 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.584 2.366 2.580 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.915 2.231 4.068 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.697 3.117 3.375 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.498 3.043 1.768 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.698 4.510 3.380 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.497 4.426 1.774 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.604 5.146 2.575 1.00 0.00 C ATOM 0 H TRP A 29 9.367 0.719 -0.340 1.00 0.00 H new ATOM 0 HA TRP A 29 9.396 -1.902 1.031 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.174 -0.949 2.971 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.967 0.116 1.828 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.837 0.054 4.129 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.177 2.481 4.727 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.192 2.496 1.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.009 5.068 3.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.198 4.960 1.149 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.630 6.226 2.558 1.00 0.00 H new ATOM 479 N ASP A 30 7.169 0.464 0.751 1.00 0.00 N ATOM 480 CA ASP A 30 5.753 0.777 0.903 1.00 0.00 C ATOM 481 C ASP A 30 4.945 0.253 -0.281 1.00 0.00 C ATOM 482 O ASP A 30 5.060 0.761 -1.396 1.00 0.00 O ATOM 483 CB ASP A 30 5.563 2.287 1.038 1.00 0.00 C ATOM 484 CG ASP A 30 4.734 2.659 2.252 1.00 0.00 C ATOM 485 OD1 ASP A 30 3.654 2.060 2.441 1.00 0.00 O ATOM 486 OD2 ASP A 30 5.167 3.548 3.014 1.00 0.00 O ATOM 0 H ASP A 30 7.695 1.145 0.204 1.00 0.00 H new ATOM 0 HA ASP A 30 5.391 0.286 1.806 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.538 2.769 1.106 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.080 2.671 0.140 1.00 0.00 H new ATOM 491 N HIS A 31 4.129 -0.766 -0.030 1.00 0.00 N ATOM 492 CA HIS A 31 3.302 -1.360 -1.072 1.00 0.00 C ATOM 493 C HIS A 31 1.892 -0.781 -1.048 1.00 0.00 C ATOM 494 O HIS A 31 1.176 -0.903 -0.054 1.00 0.00 O ATOM 495 CB HIS A 31 3.243 -2.876 -0.897 1.00 0.00 C ATOM 496 CG HIS A 31 4.318 -3.609 -1.633 1.00 0.00 C ATOM 497 ND1 HIS A 31 5.626 -3.666 -1.200 1.00 0.00 N ATOM 498 CD2 HIS A 31 4.274 -4.322 -2.783 1.00 0.00 C ATOM 499 CE1 HIS A 31 6.340 -4.381 -2.051 1.00 0.00 C ATOM 500 NE2 HIS A 31 5.542 -4.791 -3.021 1.00 0.00 N ATOM 0 H HIS A 31 4.023 -1.198 0.888 1.00 0.00 H new ATOM 0 HA HIS A 31 3.753 -1.126 -2.036 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.315 -3.113 0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.272 -3.235 -1.238 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.403 -4.491 -3.399 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.396 -4.594 -1.968 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.823 -5.363 -3.817 1.00 0.00 H new ATOM 509 N LYS A 32 1.496 -0.152 -2.150 1.00 0.00 N ATOM 510 CA LYS A 32 0.173 0.441 -2.256 1.00 0.00 C ATOM 511 C LYS A 32 -0.363 0.324 -3.680 1.00 0.00 C ATOM 512 O LYS A 32 -0.094 -0.651 -4.386 1.00 0.00 O ATOM 513 CB LYS A 32 0.217 1.913 -1.839 1.00 0.00 C ATOM 514 CG LYS A 32 1.181 2.195 -0.698 1.00 0.00 C ATOM 515 CD LYS A 32 0.932 3.564 -0.085 1.00 0.00 C ATOM 516 CE LYS A 32 1.781 4.636 -0.748 1.00 0.00 C ATOM 517 NZ LYS A 32 3.117 4.766 -0.102 1.00 0.00 N ATOM 0 H LYS A 32 2.076 -0.041 -2.982 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.495 -0.102 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.501 2.517 -2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.784 2.228 -1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.074 1.427 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.206 2.140 -1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.123 3.821 -0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.154 3.532 0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.910 4.396 -1.803 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.260 5.592 -0.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.391 5.769 -0.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.073 4.388 0.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.821 4.232 -0.651 1.00 0.00 H new ATOM 531 N CYS A 33 -1.130 1.327 -4.087 1.00 0.00 N ATOM 532 CA CYS A 33 -1.720 1.363 -5.411 1.00 0.00 C ATOM 533 C CYS A 33 -1.062 2.440 -6.266 1.00 0.00 C ATOM 534 O CYS A 33 -0.970 3.599 -5.860 1.00 0.00 O ATOM 535 CB CYS A 33 -3.215 1.631 -5.287 1.00 0.00 C ATOM 536 SG CYS A 33 -4.209 0.146 -4.940 1.00 0.00 S ATOM 0 H CYS A 33 -1.358 2.135 -3.507 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.560 0.401 -5.898 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.378 2.359 -4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.570 2.085 -6.212 1.00 0.00 H new ATOM 541 N ILE A 34 -0.604 2.050 -7.448 1.00 0.00 N ATOM 542 CA ILE A 34 0.051 2.979 -8.358 1.00 0.00 C ATOM 543 C ILE A 34 -0.742 3.135 -9.652 1.00 0.00 C ATOM 544 O ILE A 34 -1.938 2.851 -9.696 1.00 0.00 O ATOM 545 CB ILE A 34 1.478 2.513 -8.698 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.591 0.994 -8.556 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.491 3.210 -7.805 1.00 0.00 C ATOM 548 CD1 ILE A 34 0.385 0.244 -9.076 1.00 0.00 C ATOM 0 H ILE A 34 -0.674 1.095 -7.799 1.00 0.00 H new ATOM 0 HA ILE A 34 0.100 3.941 -7.848 1.00 0.00 H new ATOM 0 HB ILE A 34 1.692 2.779 -9.733 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.478 0.653 -9.090 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.737 0.746 -7.505 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.495 2.869 -8.059 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.426 4.288 -7.953 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.280 2.974 -6.762 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.537 -0.827 -8.942 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.503 0.556 -8.526 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.250 0.462 -10.136 1.00 0.00 H new