USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 CYS N :NH3+ -141:sc= 0.256 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 131:sc= -1.26 (180deg=-4.46!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.255 X(o=-0.25,f=-0.17) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -59:sc= 0.242 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.321 -10.454 3.161 1.00 0.00 N ATOM 2 CA CYS A 1 -5.326 -9.441 3.479 1.00 0.00 C ATOM 3 C CYS A 1 -5.618 -8.189 2.671 1.00 0.00 C ATOM 4 O CYS A 1 -6.719 -8.084 2.153 1.00 0.00 O ATOM 5 CB CYS A 1 -3.914 -10.080 3.335 1.00 0.00 C ATOM 6 SG CYS A 1 -3.483 -10.509 1.614 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.583 -10.967 4.027 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.165 -9.998 2.760 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.927 -11.122 2.468 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.364 -9.095 4.512 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.169 -9.388 3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.866 -10.980 3.948 1.00 0.00 H new ATOM 11 N LYS A 2 -4.669 -7.234 2.545 1.00 0.00 N ATOM 12 CA LYS A 2 -4.917 -5.981 1.821 1.00 0.00 C ATOM 13 C LYS A 2 -4.413 -6.261 0.415 1.00 0.00 C ATOM 14 O LYS A 2 -3.396 -6.920 0.284 1.00 0.00 O ATOM 15 CB LYS A 2 -4.249 -4.847 2.666 1.00 0.00 C ATOM 16 CG LYS A 2 -4.285 -3.405 2.075 1.00 0.00 C ATOM 17 CD LYS A 2 -3.760 -3.185 0.628 1.00 0.00 C ATOM 18 CE LYS A 2 -2.434 -3.922 0.342 1.00 0.00 C ATOM 19 NZ LYS A 2 -2.156 -4.340 -1.049 1.00 0.00 N ATOM 0 H LYS A 2 -3.730 -7.313 2.936 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.944 -5.635 1.701 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.732 -4.824 3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.206 -5.118 2.832 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.318 -3.058 2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.709 -2.760 2.739 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.516 -3.523 -0.081 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.619 -2.118 0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.617 -3.277 0.666 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.405 -4.812 0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.196 -4.041 -1.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.229 -5.375 -1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.847 -3.899 -1.689 1.00 0.00 H new ATOM 33 N ALA A 3 -5.096 -5.820 -0.671 1.00 0.00 N ATOM 34 CA ALA A 3 -4.921 -6.437 -1.988 1.00 0.00 C ATOM 35 C ALA A 3 -4.174 -5.518 -2.931 1.00 0.00 C ATOM 36 O ALA A 3 -4.515 -4.350 -2.995 1.00 0.00 O ATOM 37 CB ALA A 3 -6.312 -6.797 -2.569 1.00 0.00 C ATOM 0 H ALA A 3 -5.763 -5.048 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.325 -7.343 -1.876 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.189 -7.257 -3.550 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.815 -7.496 -1.901 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.911 -5.892 -2.665 1.00 0.00 H new ATOM 43 N ALA A 4 -3.111 -5.994 -3.627 1.00 0.00 N ATOM 44 CA ALA A 4 -2.223 -5.091 -4.370 1.00 0.00 C ATOM 45 C ALA A 4 -3.005 -4.116 -5.225 1.00 0.00 C ATOM 46 O ALA A 4 -3.922 -4.563 -5.896 1.00 0.00 O ATOM 47 CB ALA A 4 -1.315 -5.900 -5.334 1.00 0.00 C ATOM 0 H ALA A 4 -2.858 -6.981 -3.684 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.636 -4.552 -3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.662 -5.217 -5.878 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.709 -6.601 -4.760 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.935 -6.450 -6.042 1.00 0.00 H new ATOM 53 N GLY A 5 -2.680 -2.795 -5.187 1.00 0.00 N ATOM 54 CA GLY A 5 -3.471 -1.807 -5.929 1.00 0.00 C ATOM 55 C GLY A 5 -4.370 -0.949 -5.063 1.00 0.00 C ATOM 56 O GLY A 5 -5.051 -0.107 -5.626 1.00 0.00 O ATOM 0 H GLY A 5 -1.895 -2.409 -4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.793 -1.158 -6.483 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.084 -2.328 -6.664 1.00 0.00 H new ATOM 60 N LYS A 6 -4.419 -1.136 -3.720 1.00 0.00 N ATOM 61 CA LYS A 6 -5.438 -0.481 -2.883 1.00 0.00 C ATOM 62 C LYS A 6 -4.788 0.697 -2.177 1.00 0.00 C ATOM 63 O LYS A 6 -3.568 0.750 -2.183 1.00 0.00 O ATOM 64 CB LYS A 6 -6.031 -1.552 -1.906 1.00 0.00 C ATOM 65 CG LYS A 6 -7.455 -2.112 -2.219 1.00 0.00 C ATOM 66 CD LYS A 6 -7.836 -2.357 -3.710 1.00 0.00 C ATOM 67 CE LYS A 6 -6.921 -3.300 -4.532 1.00 0.00 C ATOM 68 NZ LYS A 6 -7.328 -3.351 -5.956 1.00 0.00 N ATOM 0 H LYS A 6 -3.769 -1.730 -3.204 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.269 -0.085 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.340 -2.394 -1.872 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.054 -1.118 -0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.566 -3.057 -1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.185 -1.421 -1.798 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.848 -2.761 -3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.864 -1.391 -4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.888 -2.959 -4.460 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.956 -4.303 -4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.694 -3.991 -6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.305 -3.700 -6.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.271 -2.398 -6.368 1.00 0.00 H new ATOM 82 N PRO A 7 -5.537 1.691 -1.625 1.00 0.00 N ATOM 83 CA PRO A 7 -4.925 2.970 -1.277 1.00 0.00 C ATOM 84 C PRO A 7 -3.898 2.855 -0.180 1.00 0.00 C ATOM 85 O PRO A 7 -4.193 2.182 0.794 1.00 0.00 O ATOM 86 CB PRO A 7 -6.159 3.806 -0.848 1.00 0.00 C ATOM 87 CG PRO A 7 -7.188 2.732 -0.428 1.00 0.00 C ATOM 88 CD PRO A 7 -6.982 1.606 -1.468 1.00 0.00 C ATOM 0 HA PRO A 7 -4.356 3.411 -2.095 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.922 4.480 -0.025 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.532 4.422 -1.666 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.007 2.378 0.587 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.206 3.120 -0.454 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.308 0.632 -1.102 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.517 1.792 -2.399 1.00 0.00 H new ATOM 96 N CYS A 8 -2.705 3.491 -0.337 1.00 0.00 N ATOM 97 CA CYS A 8 -1.636 3.387 0.662 1.00 0.00 C ATOM 98 C CYS A 8 -1.102 4.711 1.152 1.00 0.00 C ATOM 99 O CYS A 8 -1.034 5.637 0.360 1.00 0.00 O ATOM 100 CB CYS A 8 -0.416 2.562 0.213 1.00 0.00 C ATOM 101 SG CYS A 8 0.481 1.957 1.676 1.00 0.00 S ATOM 0 H CYS A 8 -2.473 4.073 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.156 2.873 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.738 1.722 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.243 3.174 -0.403 1.00 0.00 H new ATOM 106 N SER A 9 -0.723 4.788 2.450 1.00 0.00 N ATOM 107 CA SER A 9 -0.086 5.985 2.993 1.00 0.00 C ATOM 108 C SER A 9 1.186 5.541 3.687 1.00 0.00 C ATOM 109 O SER A 9 1.090 4.876 4.707 1.00 0.00 O ATOM 110 CB SER A 9 -1.019 6.638 4.044 1.00 0.00 C ATOM 111 OG SER A 9 -0.313 7.714 4.687 1.00 0.00 O ATOM 0 H SER A 9 -0.851 4.035 3.126 1.00 0.00 H new ATOM 0 HA SER A 9 0.121 6.703 2.199 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.923 7.013 3.564 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.333 5.899 4.781 1.00 0.00 H new ATOM 0 HG SER A 9 -0.895 8.135 5.353 1.00 0.00 H new ATOM 117 N ARG A 10 2.393 5.889 3.171 1.00 0.00 N ATOM 118 CA ARG A 10 3.649 5.467 3.812 1.00 0.00 C ATOM 119 C ARG A 10 3.882 5.965 5.231 1.00 0.00 C ATOM 120 O ARG A 10 4.997 5.821 5.704 1.00 0.00 O ATOM 121 CB ARG A 10 4.858 5.675 2.838 1.00 0.00 C ATOM 122 CG ARG A 10 6.179 4.975 3.279 1.00 0.00 C ATOM 123 CD ARG A 10 7.142 4.618 2.110 1.00 0.00 C ATOM 124 NE ARG A 10 7.740 5.798 1.468 1.00 0.00 N ATOM 125 CZ ARG A 10 7.398 6.298 0.296 1.00 0.00 C ATOM 126 NH1 ARG A 10 6.401 5.861 -0.442 1.00 0.00 N ATOM 127 NH2 ARG A 10 8.101 7.304 -0.181 1.00 0.00 N ATOM 0 H ARG A 10 2.515 6.450 2.328 1.00 0.00 H new ATOM 0 HA ARG A 10 3.546 4.397 3.991 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.579 5.306 1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.046 6.744 2.737 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.703 5.625 3.979 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.929 4.062 3.818 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.938 3.976 2.487 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.596 4.043 1.362 1.00 0.00 H new ATOM 0 HE ARG A 10 8.487 6.273 1.975 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.829 5.081 -0.117 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.199 6.302 -1.339 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.886 7.676 0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.860 7.711 -1.085 1.00 0.00 H new ATOM 141 N ILE A 11 2.874 6.491 5.970 1.00 0.00 N ATOM 142 CA ILE A 11 3.006 6.653 7.419 1.00 0.00 C ATOM 143 C ILE A 11 2.444 5.390 8.039 1.00 0.00 C ATOM 144 O ILE A 11 3.071 4.861 8.944 1.00 0.00 O ATOM 145 CB ILE A 11 2.211 7.883 7.961 1.00 0.00 C ATOM 146 CG1 ILE A 11 2.547 9.181 7.165 1.00 0.00 C ATOM 147 CG2 ILE A 11 2.483 8.068 9.484 1.00 0.00 C ATOM 148 CD1 ILE A 11 1.705 10.408 7.608 1.00 0.00 C ATOM 0 H ILE A 11 1.982 6.802 5.586 1.00 0.00 H new ATOM 0 HA ILE A 11 4.053 6.822 7.671 1.00 0.00 H new ATOM 0 HB ILE A 11 1.148 7.690 7.819 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.605 9.411 7.289 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.382 9.000 6.103 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.924 8.928 9.852 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.167 7.174 10.021 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.548 8.232 9.646 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.989 11.277 7.015 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.646 10.196 7.458 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.888 10.613 8.663 1.00 0.00 H new ATOM 160 N ALA A 12 1.281 4.884 7.563 1.00 0.00 N ATOM 161 CA ALA A 12 0.688 3.669 8.114 1.00 0.00 C ATOM 162 C ALA A 12 0.723 2.630 7.014 1.00 0.00 C ATOM 163 O ALA A 12 -0.076 2.740 6.097 1.00 0.00 O ATOM 164 CB ALA A 12 -0.773 3.999 8.518 1.00 0.00 C ATOM 0 H ALA A 12 0.747 5.305 6.803 1.00 0.00 H new ATOM 0 HA ALA A 12 1.220 3.297 8.990 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.245 3.109 8.934 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.774 4.793 9.265 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.328 4.327 7.639 1.00 0.00 H new ATOM 170 N TYR A 13 1.635 1.628 7.083 1.00 0.00 N ATOM 171 CA TYR A 13 1.764 0.652 5.993 1.00 0.00 C ATOM 172 C TYR A 13 1.223 -0.689 6.452 1.00 0.00 C ATOM 173 O TYR A 13 1.662 -1.166 7.487 1.00 0.00 O ATOM 174 CB TYR A 13 3.271 0.486 5.609 1.00 0.00 C ATOM 175 CG TYR A 13 3.949 -0.604 6.463 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.453 -0.318 7.737 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.026 -1.919 5.985 1.00 0.00 C ATOM 178 CE1 TYR A 13 4.813 -1.362 8.594 1.00 0.00 C ATOM 179 CE2 TYR A 13 4.400 -2.962 6.836 1.00 0.00 C ATOM 180 CZ TYR A 13 4.745 -2.691 8.165 1.00 0.00 C ATOM 181 OH TYR A 13 5.025 -3.720 9.071 1.00 0.00 O ATOM 0 H TYR A 13 2.274 1.483 7.865 1.00 0.00 H new ATOM 0 HA TYR A 13 1.202 1.004 5.128 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.353 0.228 4.553 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.790 1.434 5.747 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.564 0.707 8.057 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.794 -2.128 4.951 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.147 -1.140 9.597 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.423 -3.977 6.468 1.00 0.00 H new ATOM 0 HH TYR A 13 4.934 -4.586 8.621 1.00 0.00 H new ATOM 191 N ASN A 14 0.258 -1.322 5.741 1.00 0.00 N ATOM 192 CA ASN A 14 -0.048 -2.733 5.987 1.00 0.00 C ATOM 193 C ASN A 14 -0.182 -3.491 4.683 1.00 0.00 C ATOM 194 O ASN A 14 -1.302 -3.930 4.466 1.00 0.00 O ATOM 195 CB ASN A 14 -1.299 -2.807 6.906 1.00 0.00 C ATOM 196 CG ASN A 14 -1.785 -4.174 7.343 1.00 0.00 C ATOM 197 OD1 ASN A 14 -2.865 -4.215 7.916 1.00 0.00 O ATOM 198 ND2 ASN A 14 -1.078 -5.307 7.133 1.00 0.00 N ATOM 0 H ASN A 14 -0.304 -0.882 5.012 1.00 0.00 H new ATOM 0 HA ASN A 14 0.770 -3.229 6.510 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.088 -2.226 7.804 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.121 -2.310 6.391 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.444 -6.203 7.453 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.178 -5.265 6.654 1.00 0.00 H new ATOM 205 N CYS A 15 0.840 -3.680 3.803 1.00 0.00 N ATOM 206 CA CYS A 15 0.550 -4.277 2.492 1.00 0.00 C ATOM 207 C CYS A 15 0.737 -5.779 2.519 1.00 0.00 C ATOM 208 O CYS A 15 1.608 -6.232 3.244 1.00 0.00 O ATOM 209 CB CYS A 15 1.367 -3.726 1.282 1.00 0.00 C ATOM 210 SG CYS A 15 1.531 -1.913 1.036 1.00 0.00 S ATOM 0 H CYS A 15 1.817 -3.439 3.973 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.489 -3.991 2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.374 -4.136 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.922 -4.137 0.376 1.00 0.00 H new ATOM 215 N CYS A 16 -0.066 -6.572 1.755 1.00 0.00 N ATOM 216 CA CYS A 16 0.097 -8.027 1.789 1.00 0.00 C ATOM 217 C CYS A 16 1.420 -8.356 1.141 1.00 0.00 C ATOM 218 O CYS A 16 2.256 -8.964 1.792 1.00 0.00 O ATOM 219 CB CYS A 16 -1.128 -8.721 1.140 1.00 0.00 C ATOM 220 SG CYS A 16 -1.445 -10.447 1.614 1.00 0.00 S ATOM 0 H CYS A 16 -0.801 -6.231 1.135 1.00 0.00 H new ATOM 0 HA CYS A 16 0.126 -8.411 2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.016 -8.135 1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.004 -8.684 0.058 1.00 0.00 H new ATOM 225 N THR A 17 1.619 -7.943 -0.134 1.00 0.00 N ATOM 226 CA THR A 17 2.912 -8.094 -0.794 1.00 0.00 C ATOM 227 C THR A 17 3.337 -6.760 -1.369 1.00 0.00 C ATOM 228 O THR A 17 2.762 -6.401 -2.385 1.00 0.00 O ATOM 229 CB THR A 17 2.813 -9.174 -1.906 1.00 0.00 C ATOM 230 OG1 THR A 17 2.412 -10.408 -1.283 1.00 0.00 O ATOM 231 CG2 THR A 17 4.171 -9.356 -2.641 1.00 0.00 C ATOM 0 H THR A 17 0.899 -7.508 -0.711 1.00 0.00 H new ATOM 0 HA THR A 17 3.662 -8.419 -0.072 1.00 0.00 H new ATOM 0 HB THR A 17 2.084 -8.865 -2.655 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.340 -11.110 -1.963 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.068 -10.119 -3.413 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.465 -8.412 -3.100 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.933 -9.665 -1.926 1.00 0.00 H new ATOM 239 N GLY A 18 4.327 -6.036 -0.786 1.00 0.00 N ATOM 240 CA GLY A 18 4.926 -4.897 -1.482 1.00 0.00 C ATOM 241 C GLY A 18 5.210 -3.682 -0.627 1.00 0.00 C ATOM 242 O GLY A 18 5.401 -3.819 0.571 1.00 0.00 O ATOM 0 H GLY A 18 4.711 -6.223 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.860 -5.224 -1.938 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.262 -4.600 -2.294 1.00 0.00 H new ATOM 246 N SER A 19 5.271 -2.497 -1.285 1.00 0.00 N ATOM 247 CA SER A 19 5.774 -1.260 -0.691 1.00 0.00 C ATOM 248 C SER A 19 4.716 -0.185 -0.733 1.00 0.00 C ATOM 249 O SER A 19 3.895 -0.212 -1.636 1.00 0.00 O ATOM 250 CB SER A 19 7.054 -0.742 -1.388 1.00 0.00 C ATOM 251 OG SER A 19 7.490 0.457 -0.723 1.00 0.00 O ATOM 0 H SER A 19 4.966 -2.386 -2.252 1.00 0.00 H new ATOM 0 HA SER A 19 6.028 -1.495 0.343 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.837 -1.500 -1.352 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.855 -0.539 -2.440 1.00 0.00 H new ATOM 0 HG SER A 19 8.302 0.794 -1.155 1.00 0.00 H new ATOM 257 N CYS A 20 4.695 0.751 0.243 1.00 0.00 N ATOM 258 CA CYS A 20 3.615 1.728 0.290 1.00 0.00 C ATOM 259 C CYS A 20 3.991 2.840 -0.663 1.00 0.00 C ATOM 260 O CYS A 20 5.044 3.433 -0.499 1.00 0.00 O ATOM 261 CB CYS A 20 3.472 2.259 1.733 1.00 0.00 C ATOM 262 SG CYS A 20 1.993 3.292 1.881 1.00 0.00 S ATOM 0 H CYS A 20 5.394 0.840 0.980 1.00 0.00 H new ATOM 0 HA CYS A 20 2.659 1.292 0.000 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.411 1.424 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.356 2.837 2.004 1.00 0.00 H new ATOM 267 N ARG A 21 3.136 3.073 -1.689 1.00 0.00 N ATOM 268 CA ARG A 21 3.429 3.960 -2.813 1.00 0.00 C ATOM 269 C ARG A 21 2.380 5.043 -2.913 1.00 0.00 C ATOM 270 O ARG A 21 1.284 4.808 -2.434 1.00 0.00 O ATOM 271 CB ARG A 21 3.587 3.244 -4.190 1.00 0.00 C ATOM 272 CG ARG A 21 5.071 3.186 -4.653 1.00 0.00 C ATOM 273 CD ARG A 21 5.220 2.809 -6.154 1.00 0.00 C ATOM 274 NE ARG A 21 6.629 2.837 -6.562 1.00 0.00 N ATOM 275 CZ ARG A 21 7.032 2.815 -7.817 1.00 0.00 C ATOM 276 NH1 ARG A 21 6.206 2.709 -8.833 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.319 2.902 -8.069 1.00 0.00 N ATOM 0 H ARG A 21 2.215 2.639 -1.748 1.00 0.00 H new ATOM 0 HA ARG A 21 4.406 4.390 -2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.190 2.231 -4.119 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.994 3.767 -4.940 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.539 4.155 -4.478 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.608 2.458 -4.045 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.807 1.815 -6.327 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.646 3.504 -6.767 1.00 0.00 H new ATOM 0 HE ARG A 21 7.339 2.876 -5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.202 2.639 -8.669 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.569 2.697 -9.786 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.985 2.985 -7.301 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.652 2.887 -9.033 1.00 0.00 H new ATOM 291 N SER A 22 2.732 6.217 -3.495 1.00 0.00 N ATOM 292 CA SER A 22 1.822 7.357 -3.638 1.00 0.00 C ATOM 293 C SER A 22 0.499 6.940 -4.247 1.00 0.00 C ATOM 294 O SER A 22 0.259 7.167 -5.424 1.00 0.00 O ATOM 295 CB SER A 22 2.467 8.438 -4.557 1.00 0.00 C ATOM 296 OG SER A 22 1.544 9.492 -4.877 1.00 0.00 O ATOM 0 H SER A 22 3.662 6.390 -3.877 1.00 0.00 H new ATOM 0 HA SER A 22 1.642 7.758 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.342 8.860 -4.062 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.816 7.970 -5.477 1.00 0.00 H new ATOM 0 HG SER A 22 0.765 9.116 -5.337 1.00 0.00 H new ATOM 302 N GLY A 23 -0.367 6.313 -3.418 1.00 0.00 N ATOM 303 CA GLY A 23 -1.683 5.871 -3.864 1.00 0.00 C ATOM 304 C GLY A 23 -1.802 4.370 -3.947 1.00 0.00 C ATOM 305 O GLY A 23 -2.932 3.917 -3.896 1.00 0.00 O ATOM 0 H GLY A 23 -0.166 6.108 -2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.440 6.253 -3.179 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.893 6.302 -4.843 1.00 0.00 H new ATOM 309 N LYS A 24 -0.710 3.580 -4.087 1.00 0.00 N ATOM 310 CA LYS A 24 -0.845 2.139 -4.299 1.00 0.00 C ATOM 311 C LYS A 24 -0.135 1.424 -3.177 1.00 0.00 C ATOM 312 O LYS A 24 0.859 1.956 -2.713 1.00 0.00 O ATOM 313 CB LYS A 24 -0.218 1.658 -5.637 1.00 0.00 C ATOM 314 CG LYS A 24 -0.699 2.470 -6.876 1.00 0.00 C ATOM 315 CD LYS A 24 0.155 3.746 -7.122 1.00 0.00 C ATOM 316 CE LYS A 24 -0.295 4.534 -8.381 1.00 0.00 C ATOM 317 NZ LYS A 24 0.563 5.724 -8.598 1.00 0.00 N ATOM 0 H LYS A 24 0.252 3.918 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.912 1.917 -4.330 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.867 1.728 -5.566 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.461 0.606 -5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.659 1.834 -7.760 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.741 2.756 -6.736 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.090 4.396 -6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.202 3.462 -7.231 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.251 3.885 -9.256 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.333 4.846 -8.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.242 6.234 -9.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.501 6.352 -7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.549 5.422 -8.729 1.00 0.00 H new ATOM 331 N CYS A 25 -0.613 0.235 -2.747 1.00 0.00 N ATOM 332 CA CYS A 25 0.078 -0.519 -1.701 1.00 0.00 C ATOM 333 C CYS A 25 0.785 -1.681 -2.348 1.00 0.00 C ATOM 334 O CYS A 25 0.296 -2.219 -3.329 1.00 0.00 O ATOM 335 CB CYS A 25 -0.950 -1.017 -0.653 1.00 0.00 C ATOM 336 SG CYS A 25 -0.347 -1.128 1.090 1.00 0.00 S ATOM 0 H CYS A 25 -1.459 -0.209 -3.106 1.00 0.00 H new ATOM 0 HA CYS A 25 0.805 0.111 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.813 -0.351 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.300 -2.003 -0.958 1.00 0.00 H new TER 341 CYS A 25