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+ -146:sc= 0.436 (180deg=0.0246) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -137:sc= 0.858 (180deg=-0.232) 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= -1.24! C(o=-1.2!,f=-1.2!) USER MOD Single : A 17 THR OG1 : rot 35:sc= 0.8 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -68:sc= 0.659 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.312 -10.439 3.373 1.00 0.00 N ATOM 2 CA CYS A 1 -5.304 -9.469 3.776 1.00 0.00 C ATOM 3 C CYS A 1 -5.571 -8.210 2.980 1.00 0.00 C ATOM 4 O CYS A 1 -6.735 -7.979 2.695 1.00 0.00 O ATOM 5 CB CYS A 1 -3.901 -10.120 3.622 1.00 0.00 C ATOM 6 SG CYS A 1 -3.561 -10.549 1.881 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.567 -11.034 4.187 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.158 -9.939 3.031 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.933 -11.038 2.612 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.343 -9.175 4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.137 -9.434 3.986 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.844 -11.017 4.238 1.00 0.00 H new ATOM 11 N LYS A 2 -4.561 -7.383 2.611 1.00 0.00 N ATOM 12 CA LYS A 2 -4.832 -6.134 1.896 1.00 0.00 C ATOM 13 C LYS A 2 -4.464 -6.329 0.442 1.00 0.00 C ATOM 14 O LYS A 2 -3.994 -7.402 0.097 1.00 0.00 O ATOM 15 CB LYS A 2 -4.062 -4.971 2.578 1.00 0.00 C ATOM 16 CG LYS A 2 -4.401 -4.878 4.091 1.00 0.00 C ATOM 17 CD LYS A 2 -3.742 -3.660 4.796 1.00 0.00 C ATOM 18 CE LYS A 2 -4.259 -2.273 4.326 1.00 0.00 C ATOM 19 NZ LYS A 2 -3.812 -1.209 5.259 1.00 0.00 N ATOM 0 H LYS A 2 -3.574 -7.563 2.797 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.888 -5.868 1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.990 -5.119 2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.313 -4.030 2.089 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.483 -4.816 4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.077 -5.794 4.586 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.906 -3.748 5.870 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.665 -3.704 4.634 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.891 -2.062 3.322 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.348 -2.283 4.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.166 -0.288 4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.184 -1.403 6.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.773 -1.189 5.291 1.00 0.00 H new ATOM 33 N ALA A 3 -4.708 -5.317 -0.423 1.00 0.00 N ATOM 34 CA ALA A 3 -4.685 -5.523 -1.869 1.00 0.00 C ATOM 35 C ALA A 3 -3.642 -4.654 -2.539 1.00 0.00 C ATOM 36 O ALA A 3 -3.773 -3.442 -2.531 1.00 0.00 O ATOM 37 CB ALA A 3 -6.094 -5.216 -2.442 1.00 0.00 C ATOM 0 H ALA A 3 -4.920 -4.361 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.418 -6.560 -2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.088 -5.367 -3.522 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.825 -5.883 -1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.359 -4.182 -2.221 1.00 0.00 H new ATOM 43 N ALA A 4 -2.608 -5.255 -3.164 1.00 0.00 N ATOM 44 CA ALA A 4 -1.638 -4.483 -3.938 1.00 0.00 C ATOM 45 C ALA A 4 -2.401 -3.856 -5.086 1.00 0.00 C ATOM 46 O ALA A 4 -3.136 -4.602 -5.716 1.00 0.00 O ATOM 47 CB ALA A 4 -0.488 -5.362 -4.501 1.00 0.00 C ATOM 0 H ALA A 4 -2.432 -6.260 -3.144 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.171 -3.740 -3.292 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.203 -4.738 -5.067 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.044 -5.837 -3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.903 -6.129 -5.155 1.00 0.00 H new ATOM 53 N GLY A 5 -2.322 -2.523 -5.344 1.00 0.00 N ATOM 54 CA GLY A 5 -3.349 -1.842 -6.138 1.00 0.00 C ATOM 55 C GLY A 5 -4.299 -0.901 -5.417 1.00 0.00 C ATOM 56 O GLY A 5 -5.053 -0.283 -6.152 1.00 0.00 O ATOM 0 H GLY A 5 -1.568 -1.919 -5.016 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.845 -1.274 -6.919 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.948 -2.605 -6.635 1.00 0.00 H new ATOM 60 N LYS A 6 -4.350 -0.761 -4.064 1.00 0.00 N ATOM 61 CA LYS A 6 -5.440 -0.014 -3.401 1.00 0.00 C ATOM 62 C LYS A 6 -4.930 1.191 -2.637 1.00 0.00 C ATOM 63 O LYS A 6 -3.740 1.210 -2.361 1.00 0.00 O ATOM 64 CB LYS A 6 -6.242 -0.988 -2.466 1.00 0.00 C ATOM 65 CG LYS A 6 -6.531 -0.553 -0.983 1.00 0.00 C ATOM 66 CD LYS A 6 -5.865 -1.443 0.103 1.00 0.00 C ATOM 67 CE LYS A 6 -4.307 -1.387 0.121 1.00 0.00 C ATOM 68 NZ LYS A 6 -3.747 -0.065 0.481 1.00 0.00 N ATOM 0 H LYS A 6 -3.658 -1.151 -3.425 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.106 0.376 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.201 -1.188 -2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.700 -1.933 -2.432 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.191 0.474 -0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.609 -0.556 -0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.238 -1.140 1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.177 -2.476 -0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.937 -2.130 0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.934 -1.670 -0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.951 0.158 -0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.483 0.663 0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.413 -0.086 1.466 1.00 0.00 H new ATOM 82 N PRO A 7 -5.776 2.211 -2.292 1.00 0.00 N ATOM 83 CA PRO A 7 -5.302 3.388 -1.571 1.00 0.00 C ATOM 84 C PRO A 7 -4.254 3.114 -0.500 1.00 0.00 C ATOM 85 O PRO A 7 -4.529 2.392 0.444 1.00 0.00 O ATOM 86 CB PRO A 7 -6.631 3.995 -1.036 1.00 0.00 C ATOM 87 CG PRO A 7 -7.740 2.977 -1.405 1.00 0.00 C ATOM 88 CD PRO A 7 -7.195 2.222 -2.638 1.00 0.00 C ATOM 0 HA PRO A 7 -4.739 4.072 -2.205 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.584 4.149 0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.827 4.967 -1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.939 2.293 -0.580 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.679 3.482 -1.634 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.612 1.220 -2.736 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.396 2.744 -3.574 1.00 0.00 H new ATOM 96 N CYS A 8 -3.045 3.698 -0.687 1.00 0.00 N ATOM 97 CA CYS A 8 -1.808 3.418 0.047 1.00 0.00 C ATOM 98 C CYS A 8 -1.356 4.689 0.720 1.00 0.00 C ATOM 99 O CYS A 8 -1.243 5.663 -0.007 1.00 0.00 O ATOM 100 CB CYS A 8 -0.586 2.924 -0.779 1.00 0.00 C ATOM 101 SG CYS A 8 1.002 3.564 -0.098 1.00 0.00 S ATOM 0 H CYS A 8 -2.910 4.417 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.083 2.601 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.567 1.834 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.693 3.245 -1.815 1.00 0.00 H new ATOM 106 N SER A 9 -1.112 4.724 2.050 1.00 0.00 N ATOM 107 CA SER A 9 -0.694 5.971 2.682 1.00 0.00 C ATOM 108 C SER A 9 0.464 5.604 3.589 1.00 0.00 C ATOM 109 O SER A 9 0.275 5.005 4.636 1.00 0.00 O ATOM 110 CB SER A 9 -1.842 6.532 3.560 1.00 0.00 C ATOM 111 OG SER A 9 -1.374 7.623 4.372 1.00 0.00 O ATOM 0 H SER A 9 -1.197 3.925 2.679 1.00 0.00 H new ATOM 0 HA SER A 9 -0.426 6.720 1.937 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.661 6.870 2.925 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.239 5.742 4.197 1.00 0.00 H new ATOM 0 HG SER A 9 -2.113 7.965 4.918 1.00 0.00 H new ATOM 117 N ARG A 10 1.691 5.973 3.131 1.00 0.00 N ATOM 118 CA ARG A 10 2.959 5.644 3.801 1.00 0.00 C ATOM 119 C ARG A 10 3.181 6.188 5.204 1.00 0.00 C ATOM 120 O ARG A 10 4.304 6.557 5.511 1.00 0.00 O ATOM 121 CB ARG A 10 4.140 6.109 2.879 1.00 0.00 C ATOM 122 CG ARG A 10 4.192 7.661 2.690 1.00 0.00 C ATOM 123 CD ARG A 10 5.220 8.108 1.613 1.00 0.00 C ATOM 124 NE ARG A 10 4.949 9.500 1.224 1.00 0.00 N ATOM 125 CZ ARG A 10 5.331 10.560 1.909 1.00 0.00 C ATOM 126 NH1 ARG A 10 6.018 10.493 3.027 1.00 0.00 N ATOM 127 NH2 ARG A 10 5.008 11.751 1.455 1.00 0.00 N ATOM 0 H ARG A 10 1.818 6.513 2.275 1.00 0.00 H new ATOM 0 HA ARG A 10 2.914 4.565 3.949 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.083 5.769 3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.042 5.633 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.202 8.021 2.410 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.444 8.129 3.642 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.234 8.019 2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.156 7.457 0.741 1.00 0.00 H new ATOM 0 HE ARG A 10 4.428 9.657 0.362 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.284 9.585 3.409 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.286 11.349 3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.473 11.840 0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.292 12.586 1.967 1.00 0.00 H new ATOM 141 N ILE A 11 2.172 6.200 6.104 1.00 0.00 N ATOM 142 CA ILE A 11 2.410 6.522 7.511 1.00 0.00 C ATOM 143 C ILE A 11 2.361 5.200 8.254 1.00 0.00 C ATOM 144 O ILE A 11 3.266 4.962 9.039 1.00 0.00 O ATOM 145 CB ILE A 11 1.316 7.513 8.019 1.00 0.00 C ATOM 146 CG1 ILE A 11 1.268 8.773 7.099 1.00 0.00 C ATOM 147 CG2 ILE A 11 1.578 7.890 9.504 1.00 0.00 C ATOM 148 CD1 ILE A 11 0.154 9.786 7.479 1.00 0.00 C ATOM 0 H ILE A 11 1.200 5.992 5.876 1.00 0.00 H new ATOM 0 HA ILE A 11 3.371 7.012 7.668 1.00 0.00 H new ATOM 0 HB ILE A 11 0.340 7.030 7.972 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.233 9.277 7.139 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.118 8.453 6.068 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.808 8.582 9.845 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.555 6.989 10.118 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.556 8.364 9.592 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.184 10.634 6.795 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.819 9.299 7.411 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.314 10.137 8.499 1.00 0.00 H new ATOM 160 N ALA A 12 1.363 4.317 8.001 1.00 0.00 N ATOM 161 CA ALA A 12 1.411 2.941 8.494 1.00 0.00 C ATOM 162 C ALA A 12 1.350 2.007 7.306 1.00 0.00 C ATOM 163 O ALA A 12 0.448 2.230 6.513 1.00 0.00 O ATOM 164 CB ALA A 12 0.170 2.697 9.388 1.00 0.00 C ATOM 0 H ALA A 12 0.527 4.542 7.462 1.00 0.00 H new ATOM 0 HA ALA A 12 2.324 2.768 9.064 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.189 1.675 9.765 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.183 3.393 10.226 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.736 2.851 8.802 1.00 0.00 H new ATOM 170 N TYR A 13 2.221 0.977 7.143 1.00 0.00 N ATOM 171 CA TYR A 13 1.915 -0.051 6.135 1.00 0.00 C ATOM 172 C TYR A 13 1.825 -1.380 6.860 1.00 0.00 C ATOM 173 O TYR A 13 2.796 -1.761 7.494 1.00 0.00 O ATOM 174 CB TYR A 13 3.149 0.042 5.169 1.00 0.00 C ATOM 175 CG TYR A 13 3.728 -1.298 4.673 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.615 -2.033 5.471 1.00 0.00 C ATOM 177 CD2 TYR A 13 3.414 -1.781 3.399 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.056 -3.300 5.066 1.00 0.00 C ATOM 179 CE2 TYR A 13 3.991 -2.967 2.931 1.00 0.00 C ATOM 180 CZ TYR A 13 4.728 -3.783 3.799 1.00 0.00 C ATOM 181 OH TYR A 13 5.130 -5.069 3.421 1.00 0.00 O ATOM 0 H TYR A 13 3.087 0.845 7.665 1.00 0.00 H new ATOM 0 HA TYR A 13 0.980 0.068 5.587 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.860 0.633 4.300 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.942 0.590 5.678 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.962 -1.619 6.406 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.723 -1.236 2.773 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.651 -3.903 5.736 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.868 -3.254 1.897 1.00 0.00 H new ATOM 0 HH TYR A 13 4.821 -5.254 2.509 1.00 0.00 H new ATOM 191 N ASN A 14 0.715 -2.154 6.767 1.00 0.00 N ATOM 192 CA ASN A 14 0.703 -3.619 6.796 1.00 0.00 C ATOM 193 C ASN A 14 0.317 -4.215 5.451 1.00 0.00 C ATOM 194 O ASN A 14 -0.791 -4.720 5.484 1.00 0.00 O ATOM 195 CB ASN A 14 -0.114 -4.068 8.047 1.00 0.00 C ATOM 196 CG ASN A 14 -0.671 -5.474 7.992 1.00 0.00 C ATOM 197 OD1 ASN A 14 -1.859 -5.640 8.222 1.00 0.00 O ATOM 198 ND2 ASN A 14 0.145 -6.507 7.687 1.00 0.00 N ATOM 0 H ASN A 14 -0.218 -1.754 6.667 1.00 0.00 H new ATOM 0 HA ASN A 14 1.702 -4.035 6.929 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.525 -3.983 8.926 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.942 -3.373 8.187 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.227 -7.456 7.644 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.133 -6.338 7.500 1.00 0.00 H new ATOM 205 N CYS A 15 1.027 -4.272 4.295 1.00 0.00 N ATOM 206 CA CYS A 15 0.327 -4.695 3.061 1.00 0.00 C ATOM 207 C CYS A 15 0.700 -6.132 2.782 1.00 0.00 C ATOM 208 O CYS A 15 1.705 -6.594 3.302 1.00 0.00 O ATOM 209 CB CYS A 15 0.677 -3.930 1.750 1.00 0.00 C ATOM 210 SG CYS A 15 0.231 -2.162 1.751 1.00 0.00 S ATOM 0 H CYS A 15 2.017 -4.047 4.193 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.724 -4.501 3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.748 -4.020 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.171 -4.417 0.916 1.00 0.00 H new ATOM 215 N CYS A 16 -0.129 -6.853 1.985 1.00 0.00 N ATOM 216 CA CYS A 16 0.090 -8.292 1.826 1.00 0.00 C ATOM 217 C CYS A 16 1.421 -8.472 1.133 1.00 0.00 C ATOM 218 O CYS A 16 2.330 -9.007 1.748 1.00 0.00 O ATOM 219 CB CYS A 16 -1.081 -9.008 1.083 1.00 0.00 C ATOM 220 SG CYS A 16 -1.527 -10.627 1.801 1.00 0.00 S ATOM 0 H CYS A 16 -0.920 -6.471 1.467 1.00 0.00 H new ATOM 0 HA CYS A 16 0.113 -8.772 2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.958 -8.361 1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.805 -9.148 0.038 1.00 0.00 H new ATOM 225 N THR A 17 1.540 -8.025 -0.141 1.00 0.00 N ATOM 226 CA THR A 17 2.817 -8.061 -0.851 1.00 0.00 C ATOM 227 C THR A 17 3.213 -6.667 -1.289 1.00 0.00 C ATOM 228 O THR A 17 2.521 -6.180 -2.170 1.00 0.00 O ATOM 229 CB THR A 17 2.751 -9.014 -2.083 1.00 0.00 C ATOM 230 OG1 THR A 17 1.752 -8.615 -3.041 1.00 0.00 O ATOM 231 CG2 THR A 17 2.529 -10.490 -1.657 1.00 0.00 C ATOM 0 H THR A 17 0.767 -7.640 -0.684 1.00 0.00 H new ATOM 0 HA THR A 17 3.572 -8.446 -0.166 1.00 0.00 H new ATOM 0 HB THR A 17 3.722 -8.937 -2.572 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.697 -7.637 -3.068 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.489 -11.123 -2.544 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.352 -10.812 -1.019 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.590 -10.573 -1.109 1.00 0.00 H new ATOM 239 N GLY A 18 4.297 -6.028 -0.769 1.00 0.00 N ATOM 240 CA GLY A 18 4.918 -4.932 -1.519 1.00 0.00 C ATOM 241 C GLY A 18 5.315 -3.646 -0.811 1.00 0.00 C ATOM 242 O GLY A 18 5.724 -3.671 0.338 1.00 0.00 O ATOM 0 H GLY A 18 4.733 -6.249 0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.816 -5.332 -1.990 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.232 -4.660 -2.321 1.00 0.00 H new ATOM 246 N SER A 19 5.267 -2.539 -1.596 1.00 0.00 N ATOM 247 CA SER A 19 5.938 -1.262 -1.353 1.00 0.00 C ATOM 248 C SER A 19 4.950 -0.129 -1.275 1.00 0.00 C ATOM 249 O SER A 19 4.182 -0.092 -2.224 1.00 0.00 O ATOM 250 CB SER A 19 7.020 -0.978 -2.426 1.00 0.00 C ATOM 251 OG SER A 19 7.942 -2.077 -2.519 1.00 0.00 O ATOM 0 H SER A 19 4.726 -2.526 -2.460 1.00 0.00 H new ATOM 0 HA SER A 19 6.437 -1.337 -0.387 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.546 -0.812 -3.393 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.559 -0.065 -2.174 1.00 0.00 H new ATOM 0 HG SER A 19 8.617 -1.881 -3.202 1.00 0.00 H new ATOM 257 N CYS A 20 4.813 0.770 -0.268 1.00 0.00 N ATOM 258 CA CYS A 20 3.559 1.513 -0.185 1.00 0.00 C ATOM 259 C CYS A 20 3.943 2.814 -0.872 1.00 0.00 C ATOM 260 O CYS A 20 4.873 3.527 -0.529 1.00 0.00 O ATOM 261 CB CYS A 20 3.142 1.836 1.275 1.00 0.00 C ATOM 262 SG CYS A 20 1.404 2.384 1.506 1.00 0.00 S ATOM 0 H CYS A 20 5.510 0.980 0.446 1.00 0.00 H new ATOM 0 HA CYS A 20 2.722 0.962 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.308 0.948 1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.803 2.614 1.658 1.00 0.00 H new ATOM 267 N ARG A 21 3.160 2.969 -1.965 1.00 0.00 N ATOM 268 CA ARG A 21 3.439 3.686 -3.197 1.00 0.00 C ATOM 269 C ARG A 21 2.381 4.751 -3.352 1.00 0.00 C ATOM 270 O ARG A 21 1.246 4.407 -3.085 1.00 0.00 O ATOM 271 CB ARG A 21 3.724 2.805 -4.453 1.00 0.00 C ATOM 272 CG ARG A 21 5.219 2.386 -4.598 1.00 0.00 C ATOM 273 CD ARG A 21 6.117 3.517 -5.184 1.00 0.00 C ATOM 274 NE ARG A 21 7.498 3.074 -5.402 1.00 0.00 N ATOM 275 CZ ARG A 21 8.420 3.828 -5.966 1.00 0.00 C ATOM 276 NH1 ARG A 21 8.191 5.057 -6.371 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.626 3.335 -6.136 1.00 0.00 N ATOM 0 H ARG A 21 2.231 2.548 -1.992 1.00 0.00 H new ATOM 0 HA ARG A 21 4.413 4.169 -3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.107 1.908 -4.404 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.421 3.352 -5.346 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.604 2.094 -3.621 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.283 1.509 -5.242 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.695 3.861 -6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.114 4.369 -4.504 1.00 0.00 H new ATOM 0 HE ARG A 21 7.758 2.135 -5.102 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.265 5.468 -6.254 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.939 5.600 -6.802 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.835 2.384 -5.833 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.353 3.904 -6.571 1.00 0.00 H new ATOM 291 N SER A 22 2.641 6.046 -3.596 1.00 0.00 N ATOM 292 CA SER A 22 1.843 7.197 -3.165 1.00 0.00 C ATOM 293 C SER A 22 0.396 7.174 -3.652 1.00 0.00 C ATOM 294 O SER A 22 0.056 7.887 -4.582 1.00 0.00 O ATOM 295 CB SER A 22 2.513 8.496 -3.710 1.00 0.00 C ATOM 296 OG SER A 22 1.662 9.637 -3.505 1.00 0.00 O ATOM 0 H SER A 22 3.462 6.330 -4.131 1.00 0.00 H new ATOM 0 HA SER A 22 1.813 7.161 -2.076 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.468 8.655 -3.209 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.725 8.382 -4.773 1.00 0.00 H new ATOM 0 HG SER A 22 0.868 9.559 -4.074 1.00 0.00 H new ATOM 302 N GLY A 23 -0.470 6.291 -3.070 1.00 0.00 N ATOM 303 CA GLY A 23 -1.752 5.868 -3.650 1.00 0.00 C ATOM 304 C GLY A 23 -1.859 4.427 -4.113 1.00 0.00 C ATOM 305 O GLY A 23 -2.985 3.955 -4.158 1.00 0.00 O ATOM 0 H GLY A 23 -0.279 5.854 -2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.533 6.044 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.968 6.514 -4.501 1.00 0.00 H new ATOM 309 N LYS A 24 -0.772 3.695 -4.433 1.00 0.00 N ATOM 310 CA LYS A 24 -0.863 2.260 -4.752 1.00 0.00 C ATOM 311 C LYS A 24 -0.047 1.449 -3.755 1.00 0.00 C ATOM 312 O LYS A 24 1.013 1.937 -3.412 1.00 0.00 O ATOM 313 CB LYS A 24 -0.210 2.168 -6.161 1.00 0.00 C ATOM 314 CG LYS A 24 0.004 0.726 -6.689 1.00 0.00 C ATOM 315 CD LYS A 24 0.845 0.700 -8.001 1.00 0.00 C ATOM 316 CE LYS A 24 0.136 1.362 -9.218 1.00 0.00 C ATOM 317 NZ LYS A 24 1.005 1.354 -10.419 1.00 0.00 N ATOM 0 H LYS A 24 0.174 4.074 -4.477 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.883 1.877 -4.718 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.835 2.710 -6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.754 2.676 -6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.506 0.132 -5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.964 0.260 -6.870 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.792 1.209 -7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.081 -0.335 -8.249 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.791 0.831 -9.434 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.135 2.388 -8.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.504 1.802 -11.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.879 1.881 -10.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.243 0.373 -10.669 1.00 0.00 H new ATOM 331 N CYS A 25 -0.464 0.243 -3.274 1.00 0.00 N ATOM 332 CA CYS A 25 0.433 -0.607 -2.468 1.00 0.00 C ATOM 333 C CYS A 25 0.929 -1.753 -3.308 1.00 0.00 C ATOM 334 O CYS A 25 0.451 -1.984 -4.406 1.00 0.00 O ATOM 335 CB CYS A 25 -0.177 -1.197 -1.158 1.00 0.00 C ATOM 336 SG CYS A 25 1.158 -1.462 0.076 1.00 0.00 S ATOM 0 H CYS A 25 -1.394 -0.147 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 25 1.231 0.065 -2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.928 -0.517 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.681 -2.139 -1.372 1.00 0.00 H new TER 341 CYS A 25