USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 361 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 20 TYR OH : rot -35:sc= -1.03 USER MOD Set 1.2: A 24 GLN : amide:sc= -1.42 K(o=-2.5,f=-9.8!) USER MOD Set 2.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 SER OG : rot 160:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 145:sc= 1.17 (180deg=0.0901) USER MOD Single : A 1 LYS NZ :NH3+ 176:sc= 0.191 (180deg=0.189) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0823 K(o=0.082,f=-3.4!) USER MOD Single : A 19 ASN : amide:sc= -1.64 K(o=-1.6,f=-6.5!) USER MOD Single : A 23 ASN : amide:sc= -0.773 K(o=-0.77,f=-2.7!) USER MOD Single : A 26 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0359) USER MOD Single : A 27 MET CE :methyl -179:sc= 0 (180deg=-0.000133) USER MOD Single : A 28 LYS NZ :NH3+ 148:sc= -0.0231 (180deg=-0.393) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -72:sc= 0.169 USER MOD Single : A 34 HIS :FLIP no HD1:sc= -3.64! C(o=-4.6!,f=-3.6!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 142:sc= -0.269 (180deg=-1.59!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.431! C(o=-0.43!,f=-6.7!) USER MOD Single : A 50 LYS NZ :NH3+ -138:sc=-0.00986 (180deg=-0.269) USER MOD Single : A 52 SER OG : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.487 11.074 -3.664 1.00 0.00 N ATOM 2 CA LYS A 1 -2.529 10.312 -4.516 1.00 0.00 C ATOM 3 C LYS A 1 -2.720 8.805 -4.313 1.00 0.00 C ATOM 4 O LYS A 1 -3.455 8.374 -3.447 1.00 0.00 O ATOM 5 CB LYS A 1 -1.142 10.752 -4.037 1.00 0.00 C ATOM 6 CG LYS A 1 -0.809 10.061 -2.710 1.00 0.00 C ATOM 7 CD LYS A 1 0.318 10.817 -2.004 1.00 0.00 C ATOM 8 CE LYS A 1 0.712 10.069 -0.728 1.00 0.00 C ATOM 9 NZ LYS A 1 1.918 10.779 -0.220 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.035 11.950 -3.332 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.334 11.310 -4.220 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.761 10.494 -2.845 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.674 10.506 -5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.392 10.501 -4.787 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.117 11.834 -3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.693 10.029 -2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.510 9.029 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.179 10.908 -2.666 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.005 11.829 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.095 10.088 0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.930 9.021 -0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.207 10.366 0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.693 10.681 -0.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.698 11.787 -0.088 1.00 0.00 H new ATOM 25 N ASP A 2 -2.058 8.005 -5.102 1.00 0.00 N ATOM 26 CA ASP A 2 -2.192 6.526 -4.957 1.00 0.00 C ATOM 27 C ASP A 2 -0.809 5.900 -4.763 1.00 0.00 C ATOM 28 O ASP A 2 0.194 6.463 -5.155 1.00 0.00 O ATOM 29 CB ASP A 2 -2.817 6.049 -6.270 1.00 0.00 C ATOM 30 CG ASP A 2 -3.942 7.001 -6.680 1.00 0.00 C ATOM 31 OD1 ASP A 2 -4.670 7.438 -5.804 1.00 0.00 O ATOM 32 OD2 ASP A 2 -4.055 7.278 -7.862 1.00 0.00 O ATOM 0 H ASP A 2 -1.428 8.311 -5.843 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.800 6.245 -4.097 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.058 6.009 -7.052 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.207 5.038 -6.152 1.00 0.00 H new ATOM 37 N GLY A 3 -0.740 4.744 -4.162 1.00 0.00 N ATOM 38 CA GLY A 3 0.593 4.107 -3.956 1.00 0.00 C ATOM 39 C GLY A 3 0.492 2.982 -2.928 1.00 0.00 C ATOM 40 O GLY A 3 -0.581 2.521 -2.591 1.00 0.00 O ATOM 0 H GLY A 3 -1.539 4.217 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.964 3.712 -4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.312 4.854 -3.618 1.00 0.00 H new ATOM 44 N TYR A 4 1.613 2.538 -2.431 1.00 0.00 N ATOM 45 CA TYR A 4 1.610 1.439 -1.423 1.00 0.00 C ATOM 46 C TYR A 4 1.901 2.005 -0.030 1.00 0.00 C ATOM 47 O TYR A 4 2.823 2.775 0.144 1.00 0.00 O ATOM 48 CB TYR A 4 2.735 0.498 -1.862 1.00 0.00 C ATOM 49 CG TYR A 4 2.513 0.078 -3.296 1.00 0.00 C ATOM 50 CD1 TYR A 4 2.956 0.897 -4.342 1.00 0.00 C ATOM 51 CD2 TYR A 4 1.867 -1.132 -3.579 1.00 0.00 C ATOM 52 CE1 TYR A 4 2.751 0.506 -5.671 1.00 0.00 C ATOM 53 CE2 TYR A 4 1.662 -1.521 -4.908 1.00 0.00 C ATOM 54 CZ TYR A 4 2.104 -0.702 -5.954 1.00 0.00 C ATOM 55 OH TYR A 4 1.901 -1.086 -7.263 1.00 0.00 O ATOM 0 H TYR A 4 2.537 2.891 -2.681 1.00 0.00 H new ATOM 0 HA TYR A 4 0.648 0.929 -1.368 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.699 0.997 -1.764 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.762 -0.379 -1.216 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.455 1.829 -4.124 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.527 -1.765 -2.772 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.093 1.137 -6.478 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.163 -2.453 -5.127 1.00 0.00 H new ATOM 0 HH TYR A 4 1.439 -1.950 -7.283 1.00 0.00 H new ATOM 65 N PRO A 5 1.098 1.602 0.918 1.00 0.00 N ATOM 66 CA PRO A 5 1.267 2.078 2.313 1.00 0.00 C ATOM 67 C PRO A 5 2.471 1.396 2.971 1.00 0.00 C ATOM 68 O PRO A 5 2.788 0.260 2.681 1.00 0.00 O ATOM 69 CB PRO A 5 -0.033 1.659 2.993 1.00 0.00 C ATOM 70 CG PRO A 5 -0.541 0.503 2.189 1.00 0.00 C ATOM 71 CD PRO A 5 -0.030 0.676 0.780 1.00 0.00 C ATOM 0 HA PRO A 5 1.453 3.150 2.380 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.140 1.372 4.030 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.753 2.477 3.005 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.193 -0.440 2.610 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.631 0.476 2.202 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.286 -0.275 0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.800 1.081 0.124 1.00 0.00 H new ATOM 79 N VAL A 6 3.144 2.083 3.856 1.00 0.00 N ATOM 80 CA VAL A 6 4.327 1.472 4.532 1.00 0.00 C ATOM 81 C VAL A 6 3.987 1.115 5.979 1.00 0.00 C ATOM 82 O VAL A 6 2.917 1.415 6.471 1.00 0.00 O ATOM 83 CB VAL A 6 5.413 2.545 4.485 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.795 2.818 3.031 1.00 0.00 C ATOM 85 CG2 VAL A 6 4.886 3.831 5.125 1.00 0.00 C ATOM 0 H VAL A 6 2.927 3.038 4.140 1.00 0.00 H new ATOM 0 HA VAL A 6 4.646 0.550 4.046 1.00 0.00 H new ATOM 0 HB VAL A 6 6.290 2.200 5.032 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.570 3.584 2.996 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.169 1.902 2.575 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.918 3.164 2.483 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.660 4.598 5.092 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.009 4.177 4.578 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.613 3.636 6.162 1.00 0.00 H new ATOM 95 N ASP A 7 4.892 0.472 6.662 1.00 0.00 N ATOM 96 CA ASP A 7 4.627 0.086 8.078 1.00 0.00 C ATOM 97 C ASP A 7 5.516 0.895 9.029 1.00 0.00 C ATOM 98 O ASP A 7 6.173 1.837 8.631 1.00 0.00 O ATOM 99 CB ASP A 7 4.974 -1.401 8.149 1.00 0.00 C ATOM 100 CG ASP A 7 6.469 -1.591 7.885 1.00 0.00 C ATOM 101 OD1 ASP A 7 7.122 -0.613 7.558 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.935 -2.711 8.012 1.00 0.00 O ATOM 0 H ASP A 7 5.805 0.196 6.301 1.00 0.00 H new ATOM 0 HA ASP A 7 3.596 0.281 8.374 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.714 -1.799 9.130 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.391 -1.957 7.414 1.00 0.00 H new ATOM 107 N SER A 8 5.536 0.536 10.284 1.00 0.00 N ATOM 108 CA SER A 8 6.374 1.282 11.268 1.00 0.00 C ATOM 109 C SER A 8 7.854 1.219 10.876 1.00 0.00 C ATOM 110 O SER A 8 8.657 2.011 11.329 1.00 0.00 O ATOM 111 CB SER A 8 6.146 0.564 12.597 1.00 0.00 C ATOM 112 OG SER A 8 6.716 -0.737 12.530 1.00 0.00 O ATOM 0 H SER A 8 5.006 -0.245 10.672 1.00 0.00 H new ATOM 0 HA SER A 8 6.108 2.338 11.315 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.597 1.130 13.412 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.079 0.496 12.809 1.00 0.00 H new ATOM 0 HG SER A 8 6.574 -1.201 13.381 1.00 0.00 H new ATOM 118 N LYS A 9 8.224 0.284 10.046 1.00 0.00 N ATOM 119 CA LYS A 9 9.655 0.179 9.639 1.00 0.00 C ATOM 120 C LYS A 9 9.895 0.922 8.322 1.00 0.00 C ATOM 121 O LYS A 9 10.997 1.340 8.030 1.00 0.00 O ATOM 122 CB LYS A 9 9.910 -1.318 9.464 1.00 0.00 C ATOM 123 CG LYS A 9 11.418 -1.570 9.408 1.00 0.00 C ATOM 124 CD LYS A 9 11.769 -2.764 10.297 1.00 0.00 C ATOM 125 CE LYS A 9 13.166 -2.566 10.890 1.00 0.00 C ATOM 126 NZ LYS A 9 13.994 -3.648 10.288 1.00 0.00 N ATOM 0 H LYS A 9 7.601 -0.410 9.633 1.00 0.00 H new ATOM 0 HA LYS A 9 10.323 0.624 10.376 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.467 -1.873 10.291 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.436 -1.675 8.550 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.727 -1.764 8.381 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.958 -0.684 9.741 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.034 -2.865 11.096 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.736 -3.686 9.716 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.564 -1.581 10.645 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.148 -2.641 11.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.968 -3.580 10.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.595 -4.574 10.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.998 -3.547 9.253 1.00 0.00 H new ATOM 140 N GLY A 10 8.877 1.087 7.522 1.00 0.00 N ATOM 141 CA GLY A 10 9.059 1.800 6.227 1.00 0.00 C ATOM 142 C GLY A 10 8.853 0.822 5.069 1.00 0.00 C ATOM 143 O GLY A 10 8.994 1.174 3.915 1.00 0.00 O ATOM 0 H GLY A 10 7.929 0.759 7.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.349 2.624 6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.058 2.234 6.176 1.00 0.00 H new ATOM 147 N CYS A 11 8.521 -0.405 5.367 1.00 0.00 N ATOM 148 CA CYS A 11 8.306 -1.405 4.283 1.00 0.00 C ATOM 149 C CYS A 11 6.824 -1.456 3.901 1.00 0.00 C ATOM 150 O CYS A 11 5.953 -1.291 4.732 1.00 0.00 O ATOM 151 CB CYS A 11 8.754 -2.740 4.880 1.00 0.00 C ATOM 152 SG CYS A 11 10.388 -2.553 5.640 1.00 0.00 S ATOM 0 H CYS A 11 8.389 -0.758 6.315 1.00 0.00 H new ATOM 0 HA CYS A 11 8.860 -1.160 3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.033 -3.077 5.625 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.789 -3.503 4.103 1.00 0.00 H new ATOM 0 HG CYS A 11 10.763 -3.689 6.148 1.00 0.00 H new ATOM 157 N LYS A 12 6.532 -1.684 2.650 1.00 0.00 N ATOM 158 CA LYS A 12 5.106 -1.745 2.217 1.00 0.00 C ATOM 159 C LYS A 12 4.378 -2.878 2.945 1.00 0.00 C ATOM 160 O LYS A 12 4.985 -3.827 3.402 1.00 0.00 O ATOM 161 CB LYS A 12 5.161 -2.022 0.715 1.00 0.00 C ATOM 162 CG LYS A 12 5.753 -0.812 -0.010 1.00 0.00 C ATOM 163 CD LYS A 12 6.558 -1.286 -1.222 1.00 0.00 C ATOM 164 CE LYS A 12 5.628 -1.994 -2.209 1.00 0.00 C ATOM 165 NZ LYS A 12 6.359 -3.229 -2.606 1.00 0.00 N ATOM 0 H LYS A 12 7.218 -1.831 1.909 1.00 0.00 H new ATOM 0 HA LYS A 12 4.567 -0.825 2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.767 -2.907 0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.160 -2.231 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.956 -0.141 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.394 -0.247 0.667 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.040 -0.437 -1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.350 -1.963 -0.903 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.670 -2.233 -1.747 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.417 -1.365 -3.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.784 -3.770 -3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.264 -2.970 -3.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.540 -3.811 -1.763 1.00 0.00 H new ATOM 179 N LEU A 13 3.081 -2.785 3.058 1.00 0.00 N ATOM 180 CA LEU A 13 2.313 -3.855 3.758 1.00 0.00 C ATOM 181 C LEU A 13 1.987 -4.995 2.791 1.00 0.00 C ATOM 182 O LEU A 13 1.032 -4.935 2.042 1.00 0.00 O ATOM 183 CB LEU A 13 1.031 -3.172 4.239 1.00 0.00 C ATOM 184 CG LEU A 13 0.432 -3.962 5.404 1.00 0.00 C ATOM 185 CD1 LEU A 13 1.498 -4.177 6.480 1.00 0.00 C ATOM 186 CD2 LEU A 13 -0.738 -3.178 6.001 1.00 0.00 C ATOM 0 H LEU A 13 2.519 -2.014 2.696 1.00 0.00 H new ATOM 0 HA LEU A 13 2.875 -4.294 4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.247 -2.151 4.553 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.312 -3.109 3.422 1.00 0.00 H new ATOM 0 HG LEU A 13 0.080 -4.928 5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.070 -4.740 7.309 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.335 -4.734 6.057 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.851 -3.211 6.841 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.166 -3.739 6.831 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.383 -2.212 6.361 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.500 -3.023 5.237 1.00 0.00 H new ATOM 198 N SER A 14 2.773 -6.038 2.805 1.00 0.00 N ATOM 199 CA SER A 14 2.505 -7.184 1.890 1.00 0.00 C ATOM 200 C SER A 14 1.145 -7.803 2.218 1.00 0.00 C ATOM 201 O SER A 14 0.855 -8.117 3.356 1.00 0.00 O ATOM 202 CB SER A 14 3.631 -8.180 2.158 1.00 0.00 C ATOM 203 OG SER A 14 4.814 -7.734 1.508 1.00 0.00 O ATOM 0 H SER A 14 3.588 -6.146 3.409 1.00 0.00 H new ATOM 0 HA SER A 14 2.476 -6.883 0.843 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.804 -8.272 3.230 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.352 -9.169 1.794 1.00 0.00 H new ATOM 0 HG SER A 14 5.540 -8.369 1.679 1.00 0.00 H new ATOM 209 N CYS A 15 0.306 -7.975 1.235 1.00 0.00 N ATOM 210 CA CYS A 15 -1.037 -8.566 1.501 1.00 0.00 C ATOM 211 C CYS A 15 -1.241 -9.837 0.672 1.00 0.00 C ATOM 212 O CYS A 15 -0.348 -10.299 -0.010 1.00 0.00 O ATOM 213 CB CYS A 15 -2.035 -7.488 1.075 1.00 0.00 C ATOM 214 SG CYS A 15 -1.632 -6.913 -0.593 1.00 0.00 S ATOM 0 H CYS A 15 0.490 -7.733 0.261 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.157 -8.850 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.049 -7.887 1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.005 -6.653 1.775 1.00 0.00 H new ATOM 219 N VAL A 16 -2.417 -10.398 0.726 1.00 0.00 N ATOM 220 CA VAL A 16 -2.695 -11.637 -0.059 1.00 0.00 C ATOM 221 C VAL A 16 -4.135 -11.610 -0.582 1.00 0.00 C ATOM 222 O VAL A 16 -4.416 -12.048 -1.681 1.00 0.00 O ATOM 223 CB VAL A 16 -2.496 -12.792 0.925 1.00 0.00 C ATOM 224 CG1 VAL A 16 -3.330 -12.551 2.185 1.00 0.00 C ATOM 225 CG2 VAL A 16 -2.933 -14.104 0.268 1.00 0.00 C ATOM 0 H VAL A 16 -3.200 -10.052 1.281 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.042 -11.734 -0.926 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.442 -12.853 1.198 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.184 -13.377 2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.017 -11.619 2.656 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.384 -12.485 1.916 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.791 -14.927 0.969 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.985 -14.040 -0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.334 -14.281 -0.625 1.00 0.00 H new ATOM 235 N ALA A 17 -5.047 -11.091 0.194 1.00 0.00 N ATOM 236 CA ALA A 17 -6.466 -11.026 -0.255 1.00 0.00 C ATOM 237 C ALA A 17 -6.814 -9.598 -0.681 1.00 0.00 C ATOM 238 O ALA A 17 -6.085 -8.665 -0.409 1.00 0.00 O ATOM 239 CB ALA A 17 -7.285 -11.434 0.969 1.00 0.00 C ATOM 0 H ALA A 17 -4.869 -10.708 1.123 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.662 -11.672 -1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.346 -11.412 0.721 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.005 -12.442 1.275 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.089 -10.740 1.786 1.00 0.00 H new ATOM 245 N ASN A 18 -7.922 -9.418 -1.343 1.00 0.00 N ATOM 246 CA ASN A 18 -8.312 -8.048 -1.782 1.00 0.00 C ATOM 247 C ASN A 18 -9.158 -7.369 -0.702 1.00 0.00 C ATOM 248 O ASN A 18 -8.862 -6.276 -0.263 1.00 0.00 O ATOM 249 CB ASN A 18 -9.131 -8.258 -3.054 1.00 0.00 C ATOM 250 CG ASN A 18 -8.187 -8.525 -4.228 1.00 0.00 C ATOM 251 OD1 ASN A 18 -7.188 -7.850 -4.384 1.00 0.00 O ATOM 252 ND2 ASN A 18 -8.460 -9.489 -5.065 1.00 0.00 N ATOM 0 H ASN A 18 -8.574 -10.159 -1.599 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.448 -7.407 -1.957 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.815 -9.097 -2.925 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.741 -7.378 -3.256 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.835 -9.676 -5.849 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.298 -10.056 -4.935 1.00 0.00 H new ATOM 259 N ASN A 19 -10.208 -8.011 -0.270 1.00 0.00 N ATOM 260 CA ASN A 19 -11.074 -7.406 0.781 1.00 0.00 C ATOM 261 C ASN A 19 -10.213 -6.774 1.879 1.00 0.00 C ATOM 262 O ASN A 19 -10.610 -5.820 2.519 1.00 0.00 O ATOM 263 CB ASN A 19 -11.888 -8.572 1.342 1.00 0.00 C ATOM 264 CG ASN A 19 -10.961 -9.758 1.614 1.00 0.00 C ATOM 265 OD1 ASN A 19 -10.009 -9.641 2.360 1.00 0.00 O ATOM 266 ND2 ASN A 19 -11.202 -10.902 1.037 1.00 0.00 N ATOM 0 H ASN A 19 -10.504 -8.930 -0.600 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.712 -6.616 0.385 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.389 -8.270 2.262 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.666 -8.860 0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.591 -11.700 1.212 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.001 -10.999 0.411 1.00 0.00 H new ATOM 273 N TYR A 20 -9.037 -7.295 2.100 1.00 0.00 N ATOM 274 CA TYR A 20 -8.155 -6.718 3.155 1.00 0.00 C ATOM 275 C TYR A 20 -7.706 -5.311 2.750 1.00 0.00 C ATOM 276 O TYR A 20 -7.802 -4.374 3.517 1.00 0.00 O ATOM 277 CB TYR A 20 -6.956 -7.665 3.230 1.00 0.00 C ATOM 278 CG TYR A 20 -5.831 -6.997 3.984 1.00 0.00 C ATOM 279 CD1 TYR A 20 -6.101 -6.274 5.151 1.00 0.00 C ATOM 280 CD2 TYR A 20 -4.516 -7.103 3.514 1.00 0.00 C ATOM 281 CE1 TYR A 20 -5.057 -5.655 5.849 1.00 0.00 C ATOM 282 CE2 TYR A 20 -3.472 -6.484 4.212 1.00 0.00 C ATOM 283 CZ TYR A 20 -3.742 -5.761 5.379 1.00 0.00 C ATOM 284 OH TYR A 20 -2.713 -5.151 6.067 1.00 0.00 O ATOM 0 H TYR A 20 -8.649 -8.093 1.597 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.661 -6.627 4.116 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.242 -8.591 3.728 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.627 -7.932 2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.115 -6.193 5.514 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.307 -7.662 2.614 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.266 -5.096 6.749 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.458 -6.565 3.849 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.031 -4.307 6.450 1.00 0.00 H new ATOM 294 N CYS A 21 -7.219 -5.157 1.550 1.00 0.00 N ATOM 295 CA CYS A 21 -6.766 -3.811 1.097 1.00 0.00 C ATOM 296 C CYS A 21 -7.972 -2.884 0.922 1.00 0.00 C ATOM 297 O CYS A 21 -7.924 -1.719 1.260 1.00 0.00 O ATOM 298 CB CYS A 21 -6.073 -4.056 -0.243 1.00 0.00 C ATOM 299 SG CYS A 21 -4.398 -4.678 0.050 1.00 0.00 S ATOM 0 H CYS A 21 -7.115 -5.904 0.863 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.099 -3.333 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.642 -4.775 -0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.034 -3.131 -0.819 1.00 0.00 H new ATOM 304 N ASP A 22 -9.053 -3.395 0.400 1.00 0.00 N ATOM 305 CA ASP A 22 -10.260 -2.541 0.208 1.00 0.00 C ATOM 306 C ASP A 22 -10.617 -1.832 1.517 1.00 0.00 C ATOM 307 O ASP A 22 -10.725 -0.623 1.569 1.00 0.00 O ATOM 308 CB ASP A 22 -11.372 -3.508 -0.201 1.00 0.00 C ATOM 309 CG ASP A 22 -12.482 -2.737 -0.917 1.00 0.00 C ATOM 310 OD1 ASP A 22 -13.356 -2.225 -0.236 1.00 0.00 O ATOM 311 OD2 ASP A 22 -12.441 -2.672 -2.135 1.00 0.00 O ATOM 0 H ASP A 22 -9.153 -4.364 0.099 1.00 0.00 H new ATOM 0 HA ASP A 22 -10.102 -1.765 -0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.972 -4.282 -0.856 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.773 -4.010 0.679 1.00 0.00 H new ATOM 316 N ASN A 23 -10.799 -2.574 2.577 1.00 0.00 N ATOM 317 CA ASN A 23 -11.146 -1.939 3.881 1.00 0.00 C ATOM 318 C ASN A 23 -9.953 -1.139 4.410 1.00 0.00 C ATOM 319 O ASN A 23 -10.032 0.057 4.605 1.00 0.00 O ATOM 320 CB ASN A 23 -11.472 -3.104 4.818 1.00 0.00 C ATOM 321 CG ASN A 23 -11.437 -2.622 6.270 1.00 0.00 C ATOM 322 OD1 ASN A 23 -11.564 -1.442 6.534 1.00 0.00 O ATOM 323 ND2 ASN A 23 -11.268 -3.489 7.230 1.00 0.00 N ATOM 0 H ASN A 23 -10.722 -3.591 2.596 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.981 -1.244 3.794 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -12.456 -3.509 4.582 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.753 -3.911 4.675 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.243 -3.177 8.201 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.161 -4.479 7.010 1.00 0.00 H new ATOM 330 N GLN A 24 -8.848 -1.791 4.643 1.00 0.00 N ATOM 331 CA GLN A 24 -7.652 -1.067 5.158 1.00 0.00 C ATOM 332 C GLN A 24 -7.472 0.256 4.406 1.00 0.00 C ATOM 333 O GLN A 24 -7.436 1.318 4.998 1.00 0.00 O ATOM 334 CB GLN A 24 -6.474 -2.004 4.887 1.00 0.00 C ATOM 335 CG GLN A 24 -5.191 -1.383 5.442 1.00 0.00 C ATOM 336 CD GLN A 24 -4.704 -2.202 6.638 1.00 0.00 C ATOM 337 OE1 GLN A 24 -4.018 -3.191 6.474 1.00 0.00 O ATOM 338 NE2 GLN A 24 -5.033 -1.829 7.845 1.00 0.00 N ATOM 0 H GLN A 24 -8.721 -2.793 4.499 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.741 -0.821 6.216 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.652 -2.974 5.352 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.373 -2.178 3.816 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.423 -1.357 4.669 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.375 -0.352 5.744 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.609 -0.999 7.983 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.714 -2.368 8.650 1.00 0.00 H new ATOM 347 N CYS A 25 -7.360 0.202 3.106 1.00 0.00 N ATOM 348 CA CYS A 25 -7.186 1.460 2.324 1.00 0.00 C ATOM 349 C CYS A 25 -8.228 2.493 2.760 1.00 0.00 C ATOM 350 O CYS A 25 -7.900 3.606 3.125 1.00 0.00 O ATOM 351 CB CYS A 25 -7.403 1.064 0.864 1.00 0.00 C ATOM 352 SG CYS A 25 -6.001 0.072 0.288 1.00 0.00 S ATOM 0 H CYS A 25 -7.381 -0.655 2.553 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.204 1.907 2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.328 0.496 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.508 1.956 0.247 1.00 0.00 H new ATOM 357 N LYS A 26 -9.483 2.133 2.733 1.00 0.00 N ATOM 358 CA LYS A 26 -10.536 3.098 3.157 1.00 0.00 C ATOM 359 C LYS A 26 -10.112 3.772 4.462 1.00 0.00 C ATOM 360 O LYS A 26 -10.032 4.981 4.551 1.00 0.00 O ATOM 361 CB LYS A 26 -11.795 2.257 3.366 1.00 0.00 C ATOM 362 CG LYS A 26 -12.980 3.181 3.659 1.00 0.00 C ATOM 363 CD LYS A 26 -14.194 2.345 4.070 1.00 0.00 C ATOM 364 CE LYS A 26 -15.207 3.237 4.794 1.00 0.00 C ATOM 365 NZ LYS A 26 -15.861 4.044 3.721 1.00 0.00 N ATOM 0 H LYS A 26 -9.823 1.218 2.437 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.703 3.886 2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.997 1.658 2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.648 1.562 4.193 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.721 3.880 4.454 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.217 3.776 2.777 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -14.654 1.895 3.190 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.883 1.528 4.721 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.939 2.640 5.338 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.714 3.879 5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.770 5.056 3.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.401 3.847 2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.868 3.792 3.662 1.00 0.00 H new ATOM 379 N MET A 27 -9.821 2.997 5.471 1.00 0.00 N ATOM 380 CA MET A 27 -9.383 3.600 6.759 1.00 0.00 C ATOM 381 C MET A 27 -8.260 4.601 6.488 1.00 0.00 C ATOM 382 O MET A 27 -8.064 5.550 7.221 1.00 0.00 O ATOM 383 CB MET A 27 -8.874 2.426 7.595 1.00 0.00 C ATOM 384 CG MET A 27 -10.045 1.508 7.954 1.00 0.00 C ATOM 385 SD MET A 27 -9.728 0.726 9.555 1.00 0.00 S ATOM 386 CE MET A 27 -8.534 -0.502 8.971 1.00 0.00 C ATOM 0 H MET A 27 -9.868 1.978 5.459 1.00 0.00 H new ATOM 0 HA MET A 27 -10.182 4.136 7.271 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.120 1.870 7.039 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.395 2.793 8.502 1.00 0.00 H new ATOM 0 HG2 MET A 27 -10.971 2.081 7.994 1.00 0.00 H new ATOM 0 HG3 MET A 27 -10.174 0.747 7.184 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.210 -1.121 9.808 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.000 -1.131 8.213 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.671 0.006 8.540 1.00 0.00 H new ATOM 396 N LYS A 28 -7.526 4.393 5.428 1.00 0.00 N ATOM 397 CA LYS A 28 -6.416 5.329 5.090 1.00 0.00 C ATOM 398 C LYS A 28 -6.911 6.394 4.106 1.00 0.00 C ATOM 399 O LYS A 28 -6.185 6.842 3.241 1.00 0.00 O ATOM 400 CB LYS A 28 -5.345 4.453 4.439 1.00 0.00 C ATOM 401 CG LYS A 28 -4.635 3.628 5.515 1.00 0.00 C ATOM 402 CD LYS A 28 -3.942 4.568 6.502 1.00 0.00 C ATOM 403 CE LYS A 28 -4.528 4.363 7.901 1.00 0.00 C ATOM 404 NZ LYS A 28 -4.069 3.008 8.316 1.00 0.00 N ATOM 0 H LYS A 28 -7.648 3.614 4.781 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.034 5.855 5.965 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.800 3.793 3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.624 5.075 3.909 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.354 2.998 6.039 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.904 2.963 5.055 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.870 4.374 6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.075 5.604 6.189 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.176 5.128 8.593 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.616 4.424 7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.933 2.988 9.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.784 2.302 8.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.169 2.787 7.844 1.00 0.00 H new ATOM 418 N LYS A 29 -8.144 6.803 4.238 1.00 0.00 N ATOM 419 CA LYS A 29 -8.696 7.840 3.324 1.00 0.00 C ATOM 420 C LYS A 29 -8.444 7.469 1.859 1.00 0.00 C ATOM 421 O LYS A 29 -8.143 8.315 1.041 1.00 0.00 O ATOM 422 CB LYS A 29 -7.946 9.117 3.691 1.00 0.00 C ATOM 423 CG LYS A 29 -8.846 10.326 3.439 1.00 0.00 C ATOM 424 CD LYS A 29 -9.642 10.645 4.705 1.00 0.00 C ATOM 425 CE LYS A 29 -10.714 11.689 4.383 1.00 0.00 C ATOM 426 NZ LYS A 29 -11.052 12.316 5.692 1.00 0.00 N ATOM 0 H LYS A 29 -8.795 6.460 4.944 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.775 7.947 3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.645 9.086 4.738 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.034 9.199 3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.243 11.187 3.150 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.526 10.120 2.612 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.107 9.739 5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.976 11.020 5.482 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.342 12.430 3.675 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.591 11.227 3.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.782 13.043 5.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.410 11.588 6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.200 12.755 6.097 1.00 0.00 H new ATOM 440 N ALA A 30 -8.572 6.215 1.515 1.00 0.00 N ATOM 441 CA ALA A 30 -8.348 5.810 0.096 1.00 0.00 C ATOM 442 C ALA A 30 -9.685 5.472 -0.569 1.00 0.00 C ATOM 443 O ALA A 30 -10.710 5.398 0.080 1.00 0.00 O ATOM 444 CB ALA A 30 -7.454 4.572 0.165 1.00 0.00 C ATOM 0 H ALA A 30 -8.821 5.457 2.151 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.889 6.605 -0.492 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.246 4.217 -0.844 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.517 4.827 0.660 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.960 3.788 0.729 1.00 0.00 H new ATOM 450 N SER A 31 -9.686 5.269 -1.859 1.00 0.00 N ATOM 451 CA SER A 31 -10.962 4.938 -2.560 1.00 0.00 C ATOM 452 C SER A 31 -10.823 3.621 -3.328 1.00 0.00 C ATOM 453 O SER A 31 -11.796 2.946 -3.601 1.00 0.00 O ATOM 454 CB SER A 31 -11.198 6.105 -3.521 1.00 0.00 C ATOM 455 OG SER A 31 -10.998 5.666 -4.858 1.00 0.00 O ATOM 0 H SER A 31 -8.861 5.318 -2.457 1.00 0.00 H new ATOM 0 HA SER A 31 -11.793 4.808 -1.867 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.211 6.490 -3.401 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.517 6.924 -3.290 1.00 0.00 H new ATOM 0 HG SER A 31 -10.041 5.526 -5.017 1.00 0.00 H new ATOM 461 N GLY A 32 -9.623 3.248 -3.674 1.00 0.00 N ATOM 462 CA GLY A 32 -9.426 1.972 -4.418 1.00 0.00 C ATOM 463 C GLY A 32 -8.391 1.118 -3.686 1.00 0.00 C ATOM 464 O GLY A 32 -7.210 1.186 -3.961 1.00 0.00 O ATOM 0 H GLY A 32 -8.770 3.771 -3.474 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.370 1.433 -4.496 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.092 2.178 -5.435 1.00 0.00 H new ATOM 468 N GLY A 33 -8.823 0.323 -2.746 1.00 0.00 N ATOM 469 CA GLY A 33 -7.857 -0.525 -1.990 1.00 0.00 C ATOM 470 C GLY A 33 -7.900 -1.965 -2.509 1.00 0.00 C ATOM 471 O GLY A 33 -8.933 -2.603 -2.516 1.00 0.00 O ATOM 0 H GLY A 33 -9.800 0.224 -2.469 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.849 -0.123 -2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.099 -0.506 -0.927 1.00 0.00 H new ATOM 475 N HIS A 34 -6.778 -2.486 -2.933 1.00 0.00 N ATOM 476 CA HIS A 34 -6.748 -3.890 -3.439 1.00 0.00 C ATOM 477 C HIS A 34 -5.327 -4.457 -3.322 1.00 0.00 C ATOM 478 O HIS A 34 -4.356 -3.726 -3.327 1.00 0.00 O ATOM 479 CB HIS A 34 -7.199 -3.802 -4.905 1.00 0.00 C ATOM 480 CG HIS A 34 -6.031 -3.468 -5.797 1.00 0.00 C ATOM 481 ND1 HIS A 34 -4.932 -4.197 -6.181 1.00 0.00 N flip ATOM 482 CD2 HIS A 34 -5.906 -2.238 -6.423 1.00 0.00 C flip ATOM 483 CE1 HIS A 34 -4.138 -3.435 -7.032 1.00 0.00 C flip ATOM 484 NE2 HIS A 34 -4.771 -2.264 -7.145 1.00 0.00 N flip ATOM 0 H HIS A 34 -5.881 -2.000 -2.951 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.396 -4.555 -2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.640 -4.750 -5.213 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.973 -3.041 -5.009 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.594 -1.409 -6.345 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.210 -3.727 -7.500 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.435 -1.484 -7.710 1.00 0.00 H new ATOM 492 N CYS A 35 -5.198 -5.750 -3.209 1.00 0.00 N ATOM 493 CA CYS A 35 -3.840 -6.354 -3.084 1.00 0.00 C ATOM 494 C CYS A 35 -3.271 -6.690 -4.465 1.00 0.00 C ATOM 495 O CYS A 35 -3.971 -7.165 -5.338 1.00 0.00 O ATOM 496 CB CYS A 35 -4.045 -7.630 -2.268 1.00 0.00 C ATOM 497 SG CYS A 35 -2.434 -8.315 -1.807 1.00 0.00 S ATOM 0 H CYS A 35 -5.972 -6.414 -3.198 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.134 -5.673 -2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.629 -7.413 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.610 -8.359 -2.849 1.00 0.00 H new ATOM 502 N TYR A 36 -2.003 -6.453 -4.665 1.00 0.00 N ATOM 503 CA TYR A 36 -1.381 -6.764 -5.984 1.00 0.00 C ATOM 504 C TYR A 36 0.128 -6.953 -5.820 1.00 0.00 C ATOM 505 O TYR A 36 0.776 -6.241 -5.078 1.00 0.00 O ATOM 506 CB TYR A 36 -1.677 -5.554 -6.869 1.00 0.00 C ATOM 507 CG TYR A 36 -2.064 -6.034 -8.249 1.00 0.00 C ATOM 508 CD1 TYR A 36 -3.282 -6.698 -8.443 1.00 0.00 C ATOM 509 CD2 TYR A 36 -1.202 -5.822 -9.331 1.00 0.00 C ATOM 510 CE1 TYR A 36 -3.637 -7.150 -9.720 1.00 0.00 C ATOM 511 CE2 TYR A 36 -1.558 -6.273 -10.608 1.00 0.00 C ATOM 512 CZ TYR A 36 -2.774 -6.937 -10.803 1.00 0.00 C ATOM 513 OH TYR A 36 -3.122 -7.384 -12.062 1.00 0.00 O ATOM 0 H TYR A 36 -1.370 -6.057 -3.971 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.775 -7.684 -6.417 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.483 -4.961 -6.437 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.801 -4.908 -6.927 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.947 -6.861 -7.608 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.263 -5.311 -9.181 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.576 -7.663 -9.870 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.893 -6.108 -11.443 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.413 -7.154 -12.698 1.00 0.00 H new ATOM 523 N ALA A 37 0.693 -7.909 -6.503 1.00 0.00 N ATOM 524 CA ALA A 37 2.159 -8.144 -6.382 1.00 0.00 C ATOM 525 C ALA A 37 2.517 -8.470 -4.930 1.00 0.00 C ATOM 526 O ALA A 37 3.616 -8.216 -4.479 1.00 0.00 O ATOM 527 CB ALA A 37 2.811 -6.832 -6.818 1.00 0.00 C ATOM 0 H ALA A 37 0.203 -8.538 -7.140 1.00 0.00 H new ATOM 0 HA ALA A 37 2.497 -8.983 -6.990 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.895 -6.926 -6.756 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.524 -6.607 -7.845 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.479 -6.026 -6.164 1.00 0.00 H new ATOM 533 N MET A 38 1.593 -9.036 -4.197 1.00 0.00 N ATOM 534 CA MET A 38 1.865 -9.391 -2.771 1.00 0.00 C ATOM 535 C MET A 38 1.912 -8.130 -1.900 1.00 0.00 C ATOM 536 O MET A 38 2.124 -8.201 -0.705 1.00 0.00 O ATOM 537 CB MET A 38 3.227 -10.092 -2.778 1.00 0.00 C ATOM 538 CG MET A 38 3.160 -11.348 -1.906 1.00 0.00 C ATOM 539 SD MET A 38 3.319 -12.816 -2.952 1.00 0.00 S ATOM 540 CE MET A 38 4.981 -12.464 -3.573 1.00 0.00 C ATOM 0 H MET A 38 0.656 -9.269 -4.527 1.00 0.00 H new ATOM 0 HA MET A 38 1.084 -10.029 -2.357 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.505 -10.359 -3.798 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.997 -9.417 -2.404 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.956 -11.330 -1.162 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.216 -11.376 -1.362 1.00 0.00 H new ATOM 0 HE1 MET A 38 5.545 -13.393 -3.650 1.00 0.00 H new ATOM 0 HE2 MET A 38 4.911 -12.000 -4.557 1.00 0.00 H new ATOM 0 HE3 MET A 38 5.490 -11.786 -2.887 1.00 0.00 H new ATOM 550 N SER A 39 1.712 -6.977 -2.482 1.00 0.00 N ATOM 551 CA SER A 39 1.745 -5.720 -1.678 1.00 0.00 C ATOM 552 C SER A 39 0.385 -5.019 -1.735 1.00 0.00 C ATOM 553 O SER A 39 -0.241 -4.944 -2.774 1.00 0.00 O ATOM 554 CB SER A 39 2.820 -4.855 -2.332 1.00 0.00 C ATOM 555 OG SER A 39 3.884 -5.687 -2.776 1.00 0.00 O ATOM 0 H SER A 39 1.528 -6.851 -3.477 1.00 0.00 H new ATOM 0 HA SER A 39 1.961 -5.911 -0.627 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.398 -4.304 -3.173 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.192 -4.117 -1.621 1.00 0.00 H new ATOM 0 HG SER A 39 4.406 -5.215 -3.458 1.00 0.00 H new ATOM 561 N CYS A 40 -0.078 -4.503 -0.628 1.00 0.00 N ATOM 562 CA CYS A 40 -1.398 -3.807 -0.629 1.00 0.00 C ATOM 563 C CYS A 40 -1.298 -2.495 -1.411 1.00 0.00 C ATOM 564 O CYS A 40 -0.238 -1.912 -1.530 1.00 0.00 O ATOM 565 CB CYS A 40 -1.710 -3.536 0.843 1.00 0.00 C ATOM 566 SG CYS A 40 -3.474 -3.172 1.029 1.00 0.00 S ATOM 0 H CYS A 40 0.398 -4.533 0.274 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.179 -4.402 -1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.441 -4.402 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.115 -2.697 1.204 1.00 0.00 H new ATOM 571 N TYR A 41 -2.390 -2.029 -1.951 1.00 0.00 N ATOM 572 CA TYR A 41 -2.349 -0.758 -2.731 1.00 0.00 C ATOM 573 C TYR A 41 -3.666 0.008 -2.580 1.00 0.00 C ATOM 574 O TYR A 41 -4.738 -0.552 -2.696 1.00 0.00 O ATOM 575 CB TYR A 41 -2.155 -1.199 -4.182 1.00 0.00 C ATOM 576 CG TYR A 41 -1.981 0.015 -5.064 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.724 0.620 -5.185 1.00 0.00 C ATOM 578 CD2 TYR A 41 -3.077 0.535 -5.763 1.00 0.00 C ATOM 579 CE1 TYR A 41 -0.564 1.744 -6.004 1.00 0.00 C ATOM 580 CE2 TYR A 41 -2.916 1.658 -6.583 1.00 0.00 C ATOM 581 CZ TYR A 41 -1.660 2.263 -6.703 1.00 0.00 C ATOM 582 OH TYR A 41 -1.502 3.370 -7.512 1.00 0.00 O ATOM 0 H TYR A 41 -3.307 -2.471 -1.887 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.557 -0.091 -2.390 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.282 -1.847 -4.262 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.015 -1.781 -4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.122 0.219 -4.646 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.047 0.070 -5.670 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.405 2.211 -6.097 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.761 2.058 -7.123 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.361 3.599 -7.924 1.00 0.00 H new ATOM 592 N CYS A 42 -3.594 1.288 -2.334 1.00 0.00 N ATOM 593 CA CYS A 42 -4.843 2.089 -2.192 1.00 0.00 C ATOM 594 C CYS A 42 -4.854 3.223 -3.220 1.00 0.00 C ATOM 595 O CYS A 42 -3.846 3.861 -3.469 1.00 0.00 O ATOM 596 CB CYS A 42 -4.809 2.651 -0.769 1.00 0.00 C ATOM 597 SG CYS A 42 -4.419 1.325 0.400 1.00 0.00 S ATOM 0 H CYS A 42 -2.726 1.813 -2.225 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.738 1.490 -2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.063 3.443 -0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.772 3.097 -0.520 1.00 0.00 H new ATOM 602 N GLU A 43 -5.985 3.475 -3.823 1.00 0.00 N ATOM 603 CA GLU A 43 -6.066 4.563 -4.839 1.00 0.00 C ATOM 604 C GLU A 43 -6.862 5.745 -4.280 1.00 0.00 C ATOM 605 O GLU A 43 -8.064 5.675 -4.115 1.00 0.00 O ATOM 606 CB GLU A 43 -6.793 3.936 -6.030 1.00 0.00 C ATOM 607 CG GLU A 43 -7.089 5.014 -7.074 1.00 0.00 C ATOM 608 CD GLU A 43 -5.924 5.102 -8.063 1.00 0.00 C ATOM 609 OE1 GLU A 43 -4.812 4.791 -7.668 1.00 0.00 O ATOM 610 OE2 GLU A 43 -6.165 5.479 -9.198 1.00 0.00 O ATOM 0 H GLU A 43 -6.857 2.973 -3.655 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.085 4.946 -5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.181 3.148 -6.469 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.722 3.471 -5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.012 4.778 -7.603 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.239 5.977 -6.585 1.00 0.00 H new ATOM 617 N GLY A 44 -6.201 6.832 -3.986 1.00 0.00 N ATOM 618 CA GLY A 44 -6.919 8.016 -3.436 1.00 0.00 C ATOM 619 C GLY A 44 -6.326 8.387 -2.075 1.00 0.00 C ATOM 620 O GLY A 44 -6.891 9.164 -1.333 1.00 0.00 O ATOM 0 H GLY A 44 -5.195 6.951 -4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.834 8.858 -4.123 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.981 7.795 -3.333 1.00 0.00 H new ATOM 624 N LEU A 45 -5.190 7.837 -1.742 1.00 0.00 N ATOM 625 CA LEU A 45 -4.561 8.159 -0.428 1.00 0.00 C ATOM 626 C LEU A 45 -4.418 9.674 -0.266 1.00 0.00 C ATOM 627 O LEU A 45 -4.520 10.415 -1.224 1.00 0.00 O ATOM 628 CB LEU A 45 -3.187 7.492 -0.474 1.00 0.00 C ATOM 629 CG LEU A 45 -3.362 5.978 -0.587 1.00 0.00 C ATOM 630 CD1 LEU A 45 -2.052 5.346 -1.059 1.00 0.00 C ATOM 631 CD2 LEU A 45 -3.742 5.408 0.782 1.00 0.00 C ATOM 0 H LEU A 45 -4.670 7.179 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.158 7.806 0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.616 7.868 -1.323 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.621 7.738 0.424 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.150 5.754 -1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.177 4.266 -1.139 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.782 5.754 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.262 5.567 -0.341 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.868 4.328 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.953 5.631 1.501 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.676 5.859 1.117 1.00 0.00 H new ATOM 643 N PRO A 46 -4.186 10.083 0.951 1.00 0.00 N ATOM 644 CA PRO A 46 -4.026 11.525 1.254 1.00 0.00 C ATOM 645 C PRO A 46 -2.669 12.034 0.756 1.00 0.00 C ATOM 646 O PRO A 46 -1.736 11.277 0.584 1.00 0.00 O ATOM 647 CB PRO A 46 -4.104 11.580 2.777 1.00 0.00 C ATOM 648 CG PRO A 46 -3.692 10.219 3.241 1.00 0.00 C ATOM 649 CD PRO A 46 -4.053 9.246 2.148 1.00 0.00 C ATOM 0 HA PRO A 46 -4.777 12.150 0.770 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.443 12.349 3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -5.113 11.821 3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.621 10.190 3.444 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.200 9.959 4.170 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.281 8.487 2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.982 8.721 2.372 1.00 0.00 H new ATOM 657 N GLU A 47 -2.558 13.313 0.522 1.00 0.00 N ATOM 658 CA GLU A 47 -1.267 13.879 0.032 1.00 0.00 C ATOM 659 C GLU A 47 -0.167 13.683 1.079 1.00 0.00 C ATOM 660 O GLU A 47 1.007 13.798 0.787 1.00 0.00 O ATOM 661 CB GLU A 47 -1.549 15.370 -0.174 1.00 0.00 C ATOM 662 CG GLU A 47 -0.231 16.138 -0.318 1.00 0.00 C ATOM 663 CD GLU A 47 -0.492 17.637 -0.163 1.00 0.00 C ATOM 664 OE1 GLU A 47 -1.626 17.995 0.112 1.00 0.00 O ATOM 665 OE2 GLU A 47 0.446 18.401 -0.319 1.00 0.00 O ATOM 0 H GLU A 47 -3.307 13.993 0.649 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.923 13.394 -0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.162 15.513 -1.064 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.117 15.761 0.670 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.481 15.803 0.436 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.216 15.935 -1.291 1.00 0.00 H new ATOM 672 N ASN A 48 -0.533 13.398 2.298 1.00 0.00 N ATOM 673 CA ASN A 48 0.501 13.210 3.356 1.00 0.00 C ATOM 674 C ASN A 48 0.543 11.756 3.831 1.00 0.00 C ATOM 675 O ASN A 48 1.013 11.465 4.913 1.00 0.00 O ATOM 676 CB ASN A 48 0.072 14.133 4.499 1.00 0.00 C ATOM 677 CG ASN A 48 -1.430 13.978 4.750 1.00 0.00 C ATOM 678 OD1 ASN A 48 -2.233 14.247 3.880 1.00 0.00 O ATOM 679 ND2 ASN A 48 -1.846 13.552 5.912 1.00 0.00 N ATOM 0 H ASN A 48 -1.499 13.287 2.607 1.00 0.00 H new ATOM 0 HA ASN A 48 1.500 13.443 2.989 1.00 0.00 H new ATOM 0 HB2 ASN A 48 0.629 13.890 5.404 1.00 0.00 H new ATOM 0 HB3 ASN A 48 0.304 15.168 4.250 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -2.845 13.445 6.088 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -1.172 13.326 6.643 1.00 0.00 H new ATOM 686 N ALA A 49 0.069 10.836 3.038 1.00 0.00 N ATOM 687 CA ALA A 49 0.103 9.410 3.468 1.00 0.00 C ATOM 688 C ALA A 49 1.531 8.872 3.370 1.00 0.00 C ATOM 689 O ALA A 49 2.351 9.389 2.638 1.00 0.00 O ATOM 690 CB ALA A 49 -0.813 8.671 2.494 1.00 0.00 C ATOM 0 H ALA A 49 -0.337 11.007 2.118 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.222 9.283 4.501 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.837 7.612 2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.820 9.083 2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.436 8.790 1.478 1.00 0.00 H new ATOM 696 N LYS A 50 1.834 7.835 4.098 1.00 0.00 N ATOM 697 CA LYS A 50 3.209 7.264 4.041 1.00 0.00 C ATOM 698 C LYS A 50 3.229 6.063 3.093 1.00 0.00 C ATOM 699 O LYS A 50 2.715 5.008 3.404 1.00 0.00 O ATOM 700 CB LYS A 50 3.518 6.828 5.474 1.00 0.00 C ATOM 701 CG LYS A 50 5.022 6.942 5.731 1.00 0.00 C ATOM 702 CD LYS A 50 5.409 8.419 5.840 1.00 0.00 C ATOM 703 CE LYS A 50 6.250 8.637 7.100 1.00 0.00 C ATOM 704 NZ LYS A 50 5.286 8.517 8.229 1.00 0.00 N ATOM 0 H LYS A 50 1.191 7.358 4.730 1.00 0.00 H new ATOM 0 HA LYS A 50 3.945 7.978 3.671 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.970 7.451 6.181 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.188 5.801 5.632 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.286 6.417 6.649 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.577 6.468 4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.972 8.724 4.958 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.513 9.039 5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.044 7.895 7.178 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.728 9.616 7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.483 9.256 8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.316 8.629 7.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.385 7.581 8.672 1.00 0.00 H new ATOM 718 N VAL A 51 3.811 6.218 1.935 1.00 0.00 N ATOM 719 CA VAL A 51 3.849 5.083 0.967 1.00 0.00 C ATOM 720 C VAL A 51 5.201 5.027 0.253 1.00 0.00 C ATOM 721 O VAL A 51 6.002 5.937 0.342 1.00 0.00 O ATOM 722 CB VAL A 51 2.739 5.388 -0.040 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.376 5.271 0.641 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.917 6.810 -0.575 1.00 0.00 C ATOM 0 H VAL A 51 4.260 7.077 1.618 1.00 0.00 H new ATOM 0 HA VAL A 51 3.711 4.122 1.463 1.00 0.00 H new ATOM 0 HB VAL A 51 2.793 4.675 -0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.589 5.489 -0.081 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.246 4.259 1.024 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.319 5.981 1.466 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.127 7.030 -1.293 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.864 7.519 0.251 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.887 6.896 -1.065 1.00 0.00 H new ATOM 734 N SER A 52 5.453 3.969 -0.468 1.00 0.00 N ATOM 735 CA SER A 52 6.744 3.857 -1.205 1.00 0.00 C ATOM 736 C SER A 52 6.630 4.575 -2.549 1.00 0.00 C ATOM 737 O SER A 52 5.578 5.063 -2.915 1.00 0.00 O ATOM 738 CB SER A 52 6.958 2.358 -1.411 1.00 0.00 C ATOM 739 OG SER A 52 7.813 2.157 -2.527 1.00 0.00 O ATOM 0 H SER A 52 4.820 3.177 -0.579 1.00 0.00 H new ATOM 0 HA SER A 52 7.576 4.310 -0.665 1.00 0.00 H new ATOM 0 HB2 SER A 52 7.397 1.915 -0.517 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.002 1.861 -1.576 1.00 0.00 H new ATOM 0 HG SER A 52 8.209 1.262 -2.478 1.00 0.00 H new