USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 1 VAL N :NH3+ 168:sc= -0.317 (180deg=-0.513) USER MOD Single : A 2 SER OG : rot 137:sc= 0.2 USER MOD Single : A 4 THR OG1 : rot -46:sc= 0.353 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0664 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -167:sc= 1.17 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 51:sc= -3.66 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.82 K(o=0.82,f=-4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.468) USER MOD Single : A 32 ASN : amide:sc= 0.522 K(o=0.52,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.577 3.797 -8.087 1.00 1.00 N ATOM 2 CA VAL A 1 -8.484 4.161 -7.150 1.00 1.00 C ATOM 3 C VAL A 1 -8.818 3.739 -5.724 1.00 1.00 C ATOM 4 O VAL A 1 -9.956 3.880 -5.275 1.00 1.00 O ATOM 5 CB VAL A 1 -8.215 5.678 -7.169 1.00 1.00 C ATOM 6 CG1 VAL A 1 -7.555 6.088 -8.477 1.00 1.00 C ATOM 7 CG2 VAL A 1 -9.505 6.453 -6.948 1.00 1.00 C ATOM 0 H1 VAL A 1 -9.422 4.268 -9.001 1.00 1.00 H new ATOM 0 H2 VAL A 1 -9.586 2.766 -8.226 1.00 1.00 H new ATOM 0 H3 VAL A 1 -10.489 4.101 -7.691 1.00 1.00 H new ATOM 0 HA VAL A 1 -7.591 3.632 -7.484 1.00 1.00 H new ATOM 0 HB VAL A 1 -7.532 5.917 -6.354 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -7.373 7.163 -8.471 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -6.608 5.560 -8.588 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -8.211 5.835 -9.310 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -9.294 7.522 -6.965 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -10.215 6.211 -7.739 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -9.931 6.182 -5.982 1.00 1.00 H new ATOM 19 N SER A 2 -7.821 3.219 -5.016 1.00 1.00 N ATOM 20 CA SER A 2 -8.010 2.776 -3.639 1.00 1.00 C ATOM 21 C SER A 2 -7.409 3.778 -2.659 1.00 1.00 C ATOM 22 O SER A 2 -6.224 4.100 -2.734 1.00 1.00 O ATOM 23 CB SER A 2 -7.379 1.396 -3.433 1.00 1.00 C ATOM 24 OG SER A 2 -6.911 0.857 -4.657 1.00 1.00 O ATOM 0 H SER A 2 -6.874 3.094 -5.373 1.00 1.00 H new ATOM 0 HA SER A 2 -9.081 2.708 -3.448 1.00 1.00 H new ATOM 0 HB2 SER A 2 -6.552 1.473 -2.727 1.00 1.00 H new ATOM 0 HB3 SER A 2 -8.112 0.720 -2.992 1.00 1.00 H new ATOM 0 HG SER A 2 -6.029 0.452 -4.520 1.00 1.00 H new ATOM 30 N CYS A 3 -8.236 4.269 -1.741 1.00 1.00 N ATOM 31 CA CYS A 3 -7.789 5.238 -0.744 1.00 1.00 C ATOM 32 C CYS A 3 -7.215 6.482 -1.414 1.00 1.00 C ATOM 33 O CYS A 3 -6.929 6.478 -2.612 1.00 1.00 O ATOM 34 CB CYS A 3 -6.735 4.620 0.181 1.00 1.00 C ATOM 35 SG CYS A 3 -6.976 2.846 0.528 1.00 1.00 S ATOM 0 H CYS A 3 -9.220 4.012 -1.666 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.657 5.525 -0.151 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.751 4.759 -0.267 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.735 5.165 1.125 1.00 1.00 H new ATOM 40 N THR A 4 -7.048 7.544 -0.634 1.00 1.00 N ATOM 41 CA THR A 4 -6.504 8.795 -1.150 1.00 1.00 C ATOM 42 C THR A 4 -6.071 9.709 -0.008 1.00 1.00 C ATOM 43 O THR A 4 -6.149 10.932 -0.114 1.00 1.00 O ATOM 44 CB THR A 4 -7.538 9.508 -2.024 1.00 1.00 C ATOM 45 OG1 THR A 4 -8.206 8.584 -2.865 1.00 1.00 O ATOM 46 CG2 THR A 4 -6.936 10.580 -2.906 1.00 1.00 C ATOM 0 H THR A 4 -7.282 7.564 0.359 1.00 1.00 H new ATOM 0 HA THR A 4 -5.630 8.558 -1.757 1.00 1.00 H new ATOM 0 HB THR A 4 -8.231 9.980 -1.327 1.00 1.00 H new ATOM 0 HG1 THR A 4 -7.550 7.986 -3.280 1.00 1.00 H new ATOM 0 HG21 THR A 4 -7.722 11.046 -3.500 1.00 1.00 H new ATOM 0 HG22 THR A 4 -6.455 11.335 -2.284 1.00 1.00 H new ATOM 0 HG23 THR A 4 -6.197 10.132 -3.570 1.00 1.00 H new ATOM 54 N GLY A 5 -5.616 9.104 1.084 1.00 1.00 N ATOM 55 CA GLY A 5 -5.178 9.875 2.232 1.00 1.00 C ATOM 56 C GLY A 5 -5.176 9.059 3.509 1.00 1.00 C ATOM 57 O GLY A 5 -4.132 8.564 3.936 1.00 1.00 O ATOM 0 H GLY A 5 -5.543 8.093 1.194 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -4.174 10.258 2.047 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -5.831 10.739 2.357 1.00 1.00 H new ATOM 61 N SER A 6 -6.347 8.918 4.121 1.00 1.00 N ATOM 62 CA SER A 6 -6.479 8.154 5.357 1.00 1.00 C ATOM 63 C SER A 6 -5.546 8.699 6.436 1.00 1.00 C ATOM 64 O SER A 6 -5.007 9.798 6.305 1.00 1.00 O ATOM 65 CB SER A 6 -6.175 6.676 5.102 1.00 1.00 C ATOM 66 OG SER A 6 -6.357 6.347 3.735 1.00 1.00 O ATOM 0 H SER A 6 -7.219 9.323 3.781 1.00 1.00 H new ATOM 0 HA SER A 6 -7.506 8.251 5.708 1.00 1.00 H new ATOM 0 HB2 SER A 6 -5.150 6.456 5.399 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.826 6.056 5.718 1.00 1.00 H new ATOM 0 HG SER A 6 -6.155 5.398 3.597 1.00 1.00 H new ATOM 72 N LYS A 7 -5.357 7.923 7.498 1.00 1.00 N ATOM 73 CA LYS A 7 -4.489 8.330 8.595 1.00 1.00 C ATOM 74 C LYS A 7 -3.040 8.433 8.130 1.00 1.00 C ATOM 75 O LYS A 7 -2.416 9.489 8.240 1.00 1.00 O ATOM 76 CB LYS A 7 -4.594 7.337 9.753 1.00 1.00 C ATOM 77 CG LYS A 7 -5.852 7.508 10.589 1.00 1.00 C ATOM 78 CD LYS A 7 -7.079 6.977 9.864 1.00 1.00 C ATOM 79 CE LYS A 7 -6.959 5.488 9.584 1.00 1.00 C ATOM 80 NZ LYS A 7 -8.271 4.793 9.700 1.00 1.00 N ATOM 0 H LYS A 7 -5.793 7.009 7.622 1.00 1.00 H new ATOM 0 HA LYS A 7 -4.815 9.312 8.938 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.568 6.323 9.354 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -3.722 7.449 10.397 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -5.734 6.985 11.538 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -5.994 8.563 10.823 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.968 7.165 10.466 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.210 7.516 8.925 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -6.556 5.338 8.582 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.250 5.043 10.282 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -8.146 3.780 9.502 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.644 4.914 10.663 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -8.941 5.199 9.016 1.00 1.00 H new ATOM 94 N ASP A 8 -2.513 7.330 7.606 1.00 1.00 N ATOM 95 CA ASP A 8 -1.136 7.292 7.119 1.00 1.00 C ATOM 96 C ASP A 8 -0.746 5.874 6.711 1.00 1.00 C ATOM 97 O ASP A 8 0.009 5.201 7.412 1.00 1.00 O ATOM 98 CB ASP A 8 -0.173 7.811 8.191 1.00 1.00 C ATOM 99 CG ASP A 8 0.292 9.227 7.914 1.00 1.00 C ATOM 100 OD1 ASP A 8 0.988 9.435 6.897 1.00 1.00 O ATOM 101 OD2 ASP A 8 -0.040 10.128 8.712 1.00 1.00 O ATOM 0 H ASP A 8 -3.018 6.450 7.507 1.00 1.00 H new ATOM 0 HA ASP A 8 -1.069 7.937 6.243 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -0.664 7.776 9.164 1.00 1.00 H new ATOM 0 HB3 ASP A 8 0.693 7.152 8.247 1.00 1.00 H new ATOM 106 N CYS A 9 -1.268 5.426 5.574 1.00 1.00 N ATOM 107 CA CYS A 9 -0.974 4.087 5.075 1.00 1.00 C ATOM 108 C CYS A 9 -0.092 4.142 3.843 1.00 1.00 C ATOM 109 O CYS A 9 1.046 3.674 3.855 1.00 1.00 O ATOM 110 CB CYS A 9 -2.260 3.350 4.746 1.00 1.00 C ATOM 111 SG CYS A 9 -2.176 1.547 5.001 1.00 1.00 S ATOM 0 H CYS A 9 -1.896 5.969 4.981 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.441 3.551 5.860 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.065 3.755 5.360 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.522 3.547 3.706 1.00 1.00 H new ATOM 116 N TYR A 10 -0.631 4.719 2.781 1.00 1.00 N ATOM 117 CA TYR A 10 0.093 4.848 1.524 1.00 1.00 C ATOM 118 C TYR A 10 1.512 5.353 1.762 1.00 1.00 C ATOM 119 O TYR A 10 2.423 5.059 0.993 1.00 1.00 O ATOM 120 CB TYR A 10 -0.644 5.814 0.592 1.00 1.00 C ATOM 121 CG TYR A 10 -1.527 5.130 -0.426 1.00 1.00 C ATOM 122 CD1 TYR A 10 -1.069 4.032 -1.143 1.00 1.00 C ATOM 123 CD2 TYR A 10 -2.815 5.586 -0.674 1.00 1.00 C ATOM 124 CE1 TYR A 10 -1.872 3.408 -2.078 1.00 1.00 C ATOM 125 CE2 TYR A 10 -3.624 4.966 -1.606 1.00 1.00 C ATOM 126 CZ TYR A 10 -3.147 3.878 -2.306 1.00 1.00 C ATOM 127 OH TYR A 10 -3.948 3.257 -3.236 1.00 1.00 O ATOM 0 H TYR A 10 -1.574 5.108 2.764 1.00 1.00 H new ATOM 0 HA TYR A 10 0.147 3.863 1.061 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.254 6.488 1.193 1.00 1.00 H new ATOM 0 HB3 TYR A 10 0.089 6.428 0.068 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.070 3.661 -0.967 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -3.190 6.440 -0.129 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -1.502 2.555 -2.628 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -4.624 5.331 -1.785 1.00 1.00 H new ATOM 0 HH TYR A 10 -4.726 3.822 -3.427 1.00 1.00 H new ATOM 137 N ALA A 11 1.684 6.132 2.825 1.00 1.00 N ATOM 138 CA ALA A 11 2.990 6.697 3.153 1.00 1.00 C ATOM 139 C ALA A 11 3.975 5.649 3.668 1.00 1.00 C ATOM 140 O ALA A 11 4.946 5.320 2.989 1.00 1.00 O ATOM 141 CB ALA A 11 2.845 7.839 4.147 1.00 1.00 C ATOM 0 H ALA A 11 0.938 6.386 3.473 1.00 1.00 H new ATOM 0 HA ALA A 11 3.408 7.087 2.225 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.829 8.247 4.379 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.221 8.621 3.714 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.381 7.469 5.061 1.00 1.00 H new ATOM 147 N PRO A 12 3.745 5.110 4.882 1.00 1.00 N ATOM 148 CA PRO A 12 4.625 4.103 5.478 1.00 1.00 C ATOM 149 C PRO A 12 4.996 3.013 4.484 1.00 1.00 C ATOM 150 O PRO A 12 6.053 2.392 4.586 1.00 1.00 O ATOM 151 CB PRO A 12 3.795 3.522 6.636 1.00 1.00 C ATOM 152 CG PRO A 12 2.436 4.137 6.514 1.00 1.00 C ATOM 153 CD PRO A 12 2.622 5.426 5.767 1.00 1.00 C ATOM 0 HA PRO A 12 5.572 4.532 5.803 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.740 2.435 6.570 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.247 3.760 7.599 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.755 3.473 5.981 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.001 4.317 7.497 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.729 5.705 5.208 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.852 6.255 6.436 1.00 1.00 H new ATOM 161 N CYS A 13 4.113 2.791 3.521 1.00 1.00 N ATOM 162 CA CYS A 13 4.333 1.782 2.499 1.00 1.00 C ATOM 163 C CYS A 13 5.062 2.353 1.303 1.00 1.00 C ATOM 164 O CYS A 13 6.110 1.854 0.916 1.00 1.00 O ATOM 165 CB CYS A 13 3.006 1.205 2.046 1.00 1.00 C ATOM 166 SG CYS A 13 3.024 -0.589 1.726 1.00 1.00 S ATOM 0 H CYS A 13 3.234 3.300 3.427 1.00 1.00 H new ATOM 0 HA CYS A 13 4.951 0.998 2.937 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.255 1.417 2.807 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.693 1.719 1.137 1.00 1.00 H new ATOM 171 N ARG A 14 4.500 3.398 0.711 1.00 1.00 N ATOM 172 CA ARG A 14 5.109 4.013 -0.459 1.00 1.00 C ATOM 173 C ARG A 14 6.598 4.213 -0.245 1.00 1.00 C ATOM 174 O ARG A 14 7.385 4.154 -1.189 1.00 1.00 O ATOM 175 CB ARG A 14 4.419 5.342 -0.792 1.00 1.00 C ATOM 176 CG ARG A 14 5.101 6.142 -1.893 1.00 1.00 C ATOM 177 CD ARG A 14 5.244 7.608 -1.513 1.00 1.00 C ATOM 178 NE ARG A 14 3.958 8.302 -1.513 1.00 1.00 N ATOM 179 CZ ARG A 14 3.831 9.626 -1.532 1.00 1.00 C ATOM 180 NH1 ARG A 14 4.908 10.403 -1.554 1.00 1.00 N ATOM 181 NH2 ARG A 14 2.625 10.176 -1.530 1.00 1.00 N ATOM 0 H ARG A 14 3.631 3.834 1.019 1.00 1.00 H new ATOM 0 HA ARG A 14 4.977 3.342 -1.308 1.00 1.00 H new ATOM 0 HB2 ARG A 14 3.390 5.139 -1.090 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.375 5.952 0.110 1.00 1.00 H new ATOM 0 HG2 ARG A 14 6.086 5.720 -2.094 1.00 1.00 H new ATOM 0 HG3 ARG A 14 4.525 6.059 -2.814 1.00 1.00 H new ATOM 0 HD2 ARG A 14 5.697 7.684 -0.524 1.00 1.00 H new ATOM 0 HD3 ARG A 14 5.921 8.099 -2.212 1.00 1.00 H new ATOM 0 HE ARG A 14 3.108 7.738 -1.498 1.00 1.00 H new ATOM 0 HH11 ARG A 14 5.838 9.985 -1.556 1.00 1.00 H new ATOM 0 HH12 ARG A 14 4.805 11.418 -1.569 1.00 1.00 H new ATOM 0 HH21 ARG A 14 1.795 9.584 -1.514 1.00 1.00 H new ATOM 0 HH22 ARG A 14 2.527 11.191 -1.545 1.00 1.00 H new ATOM 195 N LYS A 15 6.982 4.412 1.004 1.00 1.00 N ATOM 196 CA LYS A 15 8.383 4.575 1.330 1.00 1.00 C ATOM 197 C LYS A 15 9.128 3.293 0.981 1.00 1.00 C ATOM 198 O LYS A 15 10.115 3.315 0.246 1.00 1.00 O ATOM 199 CB LYS A 15 8.555 4.907 2.814 1.00 1.00 C ATOM 200 CG LYS A 15 9.004 6.336 3.070 1.00 1.00 C ATOM 201 CD LYS A 15 10.518 6.434 3.173 1.00 1.00 C ATOM 202 CE LYS A 15 11.033 7.738 2.586 1.00 1.00 C ATOM 203 NZ LYS A 15 11.468 7.577 1.172 1.00 1.00 N ATOM 0 H LYS A 15 6.348 4.464 1.801 1.00 1.00 H new ATOM 0 HA LYS A 15 8.794 5.402 0.752 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.609 4.735 3.328 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.284 4.223 3.249 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.651 6.979 2.264 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.551 6.701 3.992 1.00 1.00 H new ATOM 0 HD2 LYS A 15 10.818 6.361 4.218 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.974 5.593 2.651 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.251 8.495 2.641 1.00 1.00 H new ATOM 0 HE3 LYS A 15 11.869 8.100 3.184 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 11.812 8.489 0.809 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 12.232 6.873 1.122 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 10.664 7.256 0.596 1.00 1.00 H new ATOM 217 N GLN A 16 8.640 2.172 1.511 1.00 1.00 N ATOM 218 CA GLN A 16 9.255 0.878 1.249 1.00 1.00 C ATOM 219 C GLN A 16 9.013 0.389 -0.184 1.00 1.00 C ATOM 220 O GLN A 16 9.954 0.018 -0.886 1.00 1.00 O ATOM 221 CB GLN A 16 8.764 -0.171 2.254 1.00 1.00 C ATOM 222 CG GLN A 16 7.252 -0.310 2.324 1.00 1.00 C ATOM 223 CD GLN A 16 6.808 -1.323 3.361 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.917 -1.085 4.563 1.00 1.00 O ATOM 225 NE2 GLN A 16 6.305 -2.462 2.898 1.00 1.00 N ATOM 0 H GLN A 16 7.824 2.137 2.122 1.00 1.00 H new ATOM 0 HA GLN A 16 10.330 1.015 1.368 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.194 -1.138 1.992 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.140 0.087 3.244 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.812 0.660 2.557 1.00 1.00 H new ATOM 0 HG3 GLN A 16 6.872 -0.606 1.346 1.00 1.00 H new ATOM 0 HE21 GLN A 16 6.233 -2.616 1.892 1.00 1.00 H new ATOM 0 HE22 GLN A 16 5.990 -3.182 3.548 1.00 1.00 H new ATOM 234 N THR A 17 7.745 0.354 -0.602 1.00 1.00 N ATOM 235 CA THR A 17 7.385 -0.131 -1.930 1.00 1.00 C ATOM 236 C THR A 17 7.787 0.821 -3.047 1.00 1.00 C ATOM 237 O THR A 17 8.378 0.410 -4.046 1.00 1.00 O ATOM 238 CB THR A 17 5.883 -0.420 -1.990 1.00 1.00 C ATOM 239 OG1 THR A 17 5.560 -1.125 -3.171 1.00 1.00 O ATOM 240 CG2 THR A 17 5.020 0.823 -1.945 1.00 1.00 C ATOM 0 H THR A 17 6.952 0.657 -0.036 1.00 1.00 H new ATOM 0 HA THR A 17 7.947 -1.050 -2.094 1.00 1.00 H new ATOM 0 HB THR A 17 5.671 -1.013 -1.100 1.00 1.00 H new ATOM 0 HG1 THR A 17 6.153 -1.900 -3.262 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.969 0.538 -1.992 1.00 1.00 H new ATOM 0 HG22 THR A 17 5.209 1.364 -1.017 1.00 1.00 H new ATOM 0 HG23 THR A 17 5.260 1.464 -2.793 1.00 1.00 H new ATOM 248 N GLY A 18 7.424 2.083 -2.893 1.00 1.00 N ATOM 249 CA GLY A 18 7.706 3.066 -3.902 1.00 1.00 C ATOM 250 C GLY A 18 6.435 3.641 -4.473 1.00 1.00 C ATOM 251 O GLY A 18 5.701 4.343 -3.781 1.00 1.00 O ATOM 0 H GLY A 18 6.933 2.443 -2.074 1.00 1.00 H new ATOM 0 HA2 GLY A 18 8.311 3.866 -3.475 1.00 1.00 H new ATOM 0 HA3 GLY A 18 8.294 2.613 -4.700 1.00 1.00 H new ATOM 255 N CYS A 19 6.180 3.335 -5.737 1.00 1.00 N ATOM 256 CA CYS A 19 4.990 3.799 -6.436 1.00 1.00 C ATOM 257 C CYS A 19 3.797 4.002 -5.492 1.00 1.00 C ATOM 258 O CYS A 19 3.666 3.307 -4.484 1.00 1.00 O ATOM 259 CB CYS A 19 4.618 2.867 -7.563 1.00 1.00 C ATOM 260 SG CYS A 19 5.095 1.114 -7.354 1.00 1.00 S ATOM 0 H CYS A 19 6.795 2.756 -6.309 1.00 1.00 H new ATOM 0 HA CYS A 19 5.240 4.773 -6.858 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.538 2.914 -7.703 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.075 3.239 -8.480 1.00 1.00 H new ATOM 265 N PRO A 20 2.926 4.982 -5.797 1.00 1.00 N ATOM 266 CA PRO A 20 1.760 5.307 -4.958 1.00 1.00 C ATOM 267 C PRO A 20 0.618 4.292 -5.032 1.00 1.00 C ATOM 268 O PRO A 20 -0.442 4.516 -4.447 1.00 1.00 O ATOM 269 CB PRO A 20 1.300 6.654 -5.514 1.00 1.00 C ATOM 270 CG PRO A 20 1.737 6.645 -6.937 1.00 1.00 C ATOM 271 CD PRO A 20 3.029 5.876 -6.968 1.00 1.00 C ATOM 0 HA PRO A 20 2.035 5.310 -3.903 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.219 6.768 -5.433 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.750 7.483 -4.967 1.00 1.00 H new ATOM 0 HG2 PRO A 20 0.987 6.174 -7.573 1.00 1.00 H new ATOM 0 HG3 PRO A 20 1.878 7.660 -7.309 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.139 5.313 -7.895 1.00 1.00 H new ATOM 0 HD3 PRO A 20 3.892 6.538 -6.893 1.00 1.00 H new ATOM 279 N TYR A 21 0.814 3.186 -5.741 1.00 1.00 N ATOM 280 CA TYR A 21 -0.216 2.180 -5.863 1.00 1.00 C ATOM 281 C TYR A 21 -0.439 1.455 -4.537 1.00 1.00 C ATOM 282 O TYR A 21 0.376 1.548 -3.619 1.00 1.00 O ATOM 283 CB TYR A 21 0.162 1.181 -6.949 1.00 1.00 C ATOM 284 CG TYR A 21 1.056 1.732 -8.043 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.867 3.014 -8.544 1.00 1.00 C ATOM 286 CD2 TYR A 21 2.081 0.963 -8.581 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.675 3.516 -9.546 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.892 1.457 -9.585 1.00 1.00 C ATOM 289 CZ TYR A 21 2.685 2.733 -10.063 1.00 1.00 C ATOM 290 OH TYR A 21 3.491 3.229 -11.063 1.00 1.00 O ATOM 0 H TYR A 21 1.679 2.970 -6.237 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.147 2.676 -6.137 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.664 0.333 -6.483 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.752 0.799 -7.405 1.00 1.00 H new ATOM 0 HD1 TYR A 21 0.075 3.629 -8.143 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.246 -0.037 -8.208 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.516 4.516 -9.922 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.684 0.846 -9.993 1.00 1.00 H new ATOM 0 HH TYR A 21 4.154 2.552 -11.315 1.00 1.00 H new ATOM 300 N GLY A 22 -1.554 0.737 -4.449 1.00 1.00 N ATOM 301 CA GLY A 22 -1.882 0.002 -3.236 1.00 1.00 C ATOM 302 C GLY A 22 -3.182 -0.773 -3.361 1.00 1.00 C ATOM 303 O GLY A 22 -4.074 -0.366 -4.105 1.00 1.00 O ATOM 0 H GLY A 22 -2.240 0.649 -5.198 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.072 -0.689 -3.003 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.957 0.699 -2.401 1.00 1.00 H new ATOM 307 N LYS A 23 -3.313 -1.880 -2.621 1.00 1.00 N ATOM 308 CA LYS A 23 -4.542 -2.661 -2.671 1.00 1.00 C ATOM 309 C LYS A 23 -5.456 -2.262 -1.517 1.00 1.00 C ATOM 310 O LYS A 23 -6.513 -2.857 -1.306 1.00 1.00 O ATOM 311 CB LYS A 23 -4.236 -4.161 -2.619 1.00 1.00 C ATOM 312 CG LYS A 23 -4.973 -4.968 -3.676 1.00 1.00 C ATOM 313 CD LYS A 23 -4.135 -6.137 -4.170 1.00 1.00 C ATOM 314 CE LYS A 23 -4.999 -7.343 -4.497 1.00 1.00 C ATOM 315 NZ LYS A 23 -5.582 -7.255 -5.864 1.00 1.00 N ATOM 0 H LYS A 23 -2.596 -2.245 -1.994 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.049 -2.454 -3.613 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.163 -4.309 -2.743 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.499 -4.543 -1.633 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.911 -5.340 -3.263 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.229 -4.322 -4.516 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.577 -5.837 -5.057 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.403 -6.408 -3.409 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.401 -8.251 -4.415 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.802 -7.423 -3.764 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -6.164 -8.097 -6.048 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.173 -6.402 -5.935 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.816 -7.204 -6.566 1.00 1.00 H new ATOM 329 N CYS A 24 -5.027 -1.245 -0.773 1.00 1.00 N ATOM 330 CA CYS A 24 -5.772 -0.740 0.368 1.00 1.00 C ATOM 331 C CYS A 24 -7.222 -0.432 0.003 1.00 1.00 C ATOM 332 O CYS A 24 -7.496 0.357 -0.900 1.00 1.00 O ATOM 333 CB CYS A 24 -5.075 0.507 0.921 1.00 1.00 C ATOM 334 SG CYS A 24 -5.251 1.995 -0.120 1.00 1.00 S ATOM 0 H CYS A 24 -4.152 -0.750 -0.948 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.793 -1.514 1.136 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.475 0.722 1.912 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.014 0.290 1.046 1.00 1.00 H new ATOM 339 N MET A 25 -8.144 -1.062 0.721 1.00 1.00 N ATOM 340 CA MET A 25 -9.569 -0.861 0.492 1.00 1.00 C ATOM 341 C MET A 25 -10.198 -0.150 1.680 1.00 1.00 C ATOM 342 O MET A 25 -9.789 -0.349 2.824 1.00 1.00 O ATOM 343 CB MET A 25 -10.266 -2.200 0.253 1.00 1.00 C ATOM 344 CG MET A 25 -11.398 -2.126 -0.759 1.00 1.00 C ATOM 345 SD MET A 25 -11.761 -3.722 -1.516 1.00 1.00 S ATOM 346 CE MET A 25 -11.279 -3.410 -3.212 1.00 1.00 C ATOM 0 H MET A 25 -7.928 -1.720 1.470 1.00 1.00 H new ATOM 0 HA MET A 25 -9.692 -0.241 -0.396 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.530 -2.927 -0.091 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.660 -2.569 1.200 1.00 1.00 H new ATOM 0 HG2 MET A 25 -12.295 -1.749 -0.268 1.00 1.00 H new ATOM 0 HG3 MET A 25 -11.137 -1.410 -1.538 1.00 1.00 H new ATOM 0 HE1 MET A 25 -11.445 -4.307 -3.808 1.00 1.00 H new ATOM 0 HE2 MET A 25 -11.875 -2.591 -3.615 1.00 1.00 H new ATOM 0 HE3 MET A 25 -10.223 -3.142 -3.247 1.00 1.00 H new ATOM 356 N ASN A 26 -11.191 0.685 1.401 1.00 1.00 N ATOM 357 CA ASN A 26 -11.875 1.437 2.454 1.00 1.00 C ATOM 358 C ASN A 26 -12.223 0.530 3.629 1.00 1.00 C ATOM 359 O ASN A 26 -12.883 -0.496 3.466 1.00 1.00 O ATOM 360 CB ASN A 26 -13.152 2.102 1.932 1.00 1.00 C ATOM 361 CG ASN A 26 -13.067 2.501 0.470 1.00 1.00 C ATOM 362 OD1 ASN A 26 -12.833 1.664 -0.401 1.00 1.00 O ATOM 363 ND2 ASN A 26 -13.258 3.786 0.196 1.00 1.00 N ATOM 0 H ASN A 26 -11.542 0.861 0.460 1.00 1.00 H new ATOM 0 HA ASN A 26 -11.189 2.215 2.788 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -13.990 1.419 2.067 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.363 2.988 2.531 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -13.213 4.114 -0.769 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.449 4.445 0.950 1.00 1.00 H new ATOM 370 N ARG A 27 -11.765 0.918 4.811 1.00 1.00 N ATOM 371 CA ARG A 27 -12.009 0.151 6.028 1.00 1.00 C ATOM 372 C ARG A 27 -11.137 -1.097 6.059 1.00 1.00 C ATOM 373 O ARG A 27 -11.503 -2.112 6.651 1.00 1.00 O ATOM 374 CB ARG A 27 -13.488 -0.234 6.141 1.00 1.00 C ATOM 375 CG ARG A 27 -14.069 -0.004 7.527 1.00 1.00 C ATOM 376 CD ARG A 27 -14.565 -1.301 8.148 1.00 1.00 C ATOM 377 NE ARG A 27 -15.558 -1.062 9.193 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.770 -0.562 8.963 1.00 1.00 C ATOM 379 NH1 ARG A 27 -17.143 -0.247 7.729 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.612 -0.376 9.972 1.00 1.00 N ATOM 0 H ARG A 27 -11.218 1.767 4.955 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.750 0.779 6.880 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.062 0.342 5.415 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.603 -1.285 5.877 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.311 0.442 8.171 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -14.892 0.708 7.464 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -14.999 -1.932 7.372 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -13.721 -1.848 8.568 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.308 -1.292 10.155 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -16.500 -0.388 6.950 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -18.073 0.136 7.559 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.330 -0.616 10.922 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -18.541 0.007 9.797 1.00 1.00 H new ATOM 394 N LYS A 28 -9.976 -1.008 5.415 1.00 1.00 N ATOM 395 CA LYS A 28 -9.035 -2.128 5.364 1.00 1.00 C ATOM 396 C LYS A 28 -7.914 -1.860 4.363 1.00 1.00 C ATOM 397 O LYS A 28 -8.067 -2.099 3.165 1.00 1.00 O ATOM 398 CB LYS A 28 -9.762 -3.425 4.993 1.00 1.00 C ATOM 399 CG LYS A 28 -9.994 -4.351 6.177 1.00 1.00 C ATOM 400 CD LYS A 28 -8.883 -5.380 6.305 1.00 1.00 C ATOM 401 CE LYS A 28 -9.425 -6.735 6.730 1.00 1.00 C ATOM 402 NZ LYS A 28 -8.501 -7.844 6.363 1.00 1.00 N ATOM 0 H LYS A 28 -9.663 -0.173 4.921 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.595 -2.236 6.355 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.723 -3.177 4.542 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -9.182 -3.954 4.237 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -10.055 -3.764 7.093 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -10.951 -4.860 6.060 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -8.364 -5.477 5.351 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -8.149 -5.036 7.034 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -9.587 -6.739 7.808 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -10.395 -6.901 6.261 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -8.907 -8.751 6.670 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -8.366 -7.857 5.332 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -7.583 -7.700 6.830 1.00 1.00 H new ATOM 416 N CYS A 29 -6.787 -1.367 4.864 1.00 1.00 N ATOM 417 CA CYS A 29 -5.638 -1.069 4.021 1.00 1.00 C ATOM 418 C CYS A 29 -4.941 -2.345 3.573 1.00 1.00 C ATOM 419 O CYS A 29 -5.140 -3.411 4.153 1.00 1.00 O ATOM 420 CB CYS A 29 -4.651 -0.186 4.766 1.00 1.00 C ATOM 421 SG CYS A 29 -3.550 0.801 3.702 1.00 1.00 S ATOM 0 H CYS A 29 -6.646 -1.165 5.854 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.001 -0.542 3.138 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.208 0.490 5.414 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.039 -0.815 5.413 1.00 1.00 H new ATOM 426 N LYS A 30 -4.109 -2.225 2.542 1.00 1.00 N ATOM 427 CA LYS A 30 -3.365 -3.364 2.019 1.00 1.00 C ATOM 428 C LYS A 30 -2.676 -3.013 0.706 1.00 1.00 C ATOM 429 O LYS A 30 -3.220 -3.234 -0.370 1.00 1.00 O ATOM 430 CB LYS A 30 -4.276 -4.584 1.825 1.00 1.00 C ATOM 431 CG LYS A 30 -5.599 -4.265 1.153 1.00 1.00 C ATOM 432 CD LYS A 30 -6.613 -5.378 1.364 1.00 1.00 C ATOM 433 CE LYS A 30 -6.421 -6.503 0.362 1.00 1.00 C ATOM 434 NZ LYS A 30 -5.454 -7.525 0.850 1.00 1.00 N ATOM 0 H LYS A 30 -3.934 -1.348 2.052 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.602 -3.618 2.755 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.748 -5.328 1.229 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.473 -5.036 2.797 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.995 -3.331 1.551 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.439 -4.114 0.085 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -6.518 -5.771 2.376 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.622 -4.975 1.272 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -7.381 -6.979 0.162 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -6.067 -6.091 -0.583 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -4.725 -7.687 0.126 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -5.004 -7.188 1.725 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.956 -8.415 1.040 1.00 1.00 H new ATOM 448 N CYS A 31 -1.469 -2.474 0.824 1.00 1.00 N ATOM 449 CA CYS A 31 -0.642 -2.084 -0.330 1.00 1.00 C ATOM 450 C CYS A 31 -0.744 -3.079 -1.472 1.00 1.00 C ATOM 451 O CYS A 31 -1.353 -4.134 -1.362 1.00 1.00 O ATOM 452 CB CYS A 31 0.824 -1.942 0.102 1.00 1.00 C ATOM 453 SG CYS A 31 1.055 -1.080 1.695 1.00 1.00 S ATOM 0 H CYS A 31 -1.026 -2.291 1.725 1.00 1.00 H new ATOM 0 HA CYS A 31 -1.019 -1.127 -0.692 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.268 -2.935 0.171 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.369 -1.402 -0.673 1.00 1.00 H new ATOM 458 N ASN A 32 -0.184 -2.683 -2.590 1.00 1.00 N ATOM 459 CA ASN A 32 -0.197 -3.470 -3.800 1.00 1.00 C ATOM 460 C ASN A 32 1.191 -3.974 -4.140 1.00 1.00 C ATOM 461 O ASN A 32 2.160 -3.691 -3.436 1.00 1.00 O ATOM 462 CB ASN A 32 -0.685 -2.583 -4.911 1.00 1.00 C ATOM 463 CG ASN A 32 -1.427 -3.335 -5.999 1.00 1.00 C ATOM 464 OD1 ASN A 32 -0.878 -4.238 -6.632 1.00 1.00 O ATOM 465 ND2 ASN A 32 -2.684 -2.967 -6.221 1.00 1.00 N ATOM 0 H ASN A 32 0.301 -1.791 -2.686 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.845 -4.336 -3.665 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -1.342 -1.819 -4.495 1.00 1.00 H new ATOM 0 HB3 ASN A 32 0.166 -2.065 -5.353 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -3.234 -3.438 -6.939 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -3.099 -2.214 -5.673 1.00 1.00 H new ATOM 472 N ARG A 33 1.280 -4.692 -5.245 1.00 1.00 N ATOM 473 CA ARG A 33 2.560 -5.205 -5.707 1.00 1.00 C ATOM 474 C ARG A 33 3.327 -4.083 -6.375 1.00 1.00 C ATOM 475 O ARG A 33 3.492 -4.042 -7.595 1.00 1.00 O ATOM 476 CB ARG A 33 2.375 -6.386 -6.661 1.00 1.00 C ATOM 477 CG ARG A 33 3.596 -7.285 -6.760 1.00 1.00 C ATOM 478 CD ARG A 33 3.812 -8.074 -5.479 1.00 1.00 C ATOM 479 NE ARG A 33 5.212 -8.450 -5.296 1.00 1.00 N ATOM 480 CZ ARG A 33 5.796 -9.466 -5.927 1.00 1.00 C ATOM 481 NH1 ARG A 33 5.105 -10.210 -6.781 1.00 1.00 N ATOM 482 NH2 ARG A 33 7.074 -9.739 -5.703 1.00 1.00 N ATOM 0 H ARG A 33 0.486 -4.933 -5.838 1.00 1.00 H new ATOM 0 HA ARG A 33 3.126 -5.573 -4.851 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.523 -6.980 -6.330 1.00 1.00 H new ATOM 0 HB3 ARG A 33 2.132 -6.006 -7.653 1.00 1.00 H new ATOM 0 HG2 ARG A 33 3.475 -7.973 -7.597 1.00 1.00 H new ATOM 0 HG3 ARG A 33 4.478 -6.680 -6.969 1.00 1.00 H new ATOM 0 HD2 ARG A 33 3.482 -7.479 -4.627 1.00 1.00 H new ATOM 0 HD3 ARG A 33 3.195 -8.972 -5.498 1.00 1.00 H new ATOM 0 HE ARG A 33 5.775 -7.901 -4.646 1.00 1.00 H new ATOM 0 HH11 ARG A 33 4.121 -10.004 -6.957 1.00 1.00 H new ATOM 0 HH12 ARG A 33 5.557 -10.987 -7.262 1.00 1.00 H new ATOM 0 HH21 ARG A 33 7.610 -9.170 -5.047 1.00 1.00 H new ATOM 0 HH22 ARG A 33 7.522 -10.518 -6.187 1.00 1.00 H new ATOM 496 N CYS A 34 3.761 -3.164 -5.537 1.00 1.00 N ATOM 497 CA CYS A 34 4.493 -1.988 -5.970 1.00 1.00 C ATOM 498 C CYS A 34 5.978 -2.109 -5.641 1.00 1.00 C ATOM 499 O CYS A 34 6.331 -2.971 -4.808 1.00 1.00 O ATOM 500 CB CYS A 34 3.880 -0.764 -5.299 1.00 1.00 C ATOM 501 SG CYS A 34 4.884 0.756 -5.369 1.00 1.00 S ATOM 502 OXT CYS A 34 6.777 -1.342 -6.218 1.00 1.00 O ATOM 0 H CYS A 34 3.615 -3.211 -4.529 1.00 1.00 H new ATOM 0 HA CYS A 34 4.417 -1.890 -7.053 1.00 1.00 H new ATOM 0 HB2 CYS A 34 2.915 -0.562 -5.763 1.00 1.00 H new ATOM 0 HB3 CYS A 34 3.687 -1.003 -4.253 1.00 1.00 H new TER 507 CYS A 34