USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 197 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 ARG N :NH3+ -129:sc= -0.0277 (180deg=-0.651) USER MOD Single : A 5 SER OG : rot 13:sc= -0.919! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -19.1! C(o=-19!,f=-21!) USER MOD Single : A 15 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.172) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.715 5.647 7.739 1.00 0.00 N ATOM 2 CA ARG A 1 -4.042 6.474 6.696 1.00 0.00 C ATOM 3 C ARG A 1 -3.203 5.582 5.774 1.00 0.00 C ATOM 4 O ARG A 1 -3.403 4.385 5.709 1.00 0.00 O ATOM 5 CB ARG A 1 -3.149 7.441 7.473 1.00 0.00 C ATOM 6 CG ARG A 1 -4.014 8.523 8.123 1.00 0.00 C ATOM 7 CD ARG A 1 -4.216 9.679 7.139 1.00 0.00 C ATOM 8 NE ARG A 1 -5.139 10.617 7.838 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.008 11.312 7.154 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.825 11.511 5.878 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.058 11.806 7.748 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.730 5.872 7.759 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.588 4.639 7.518 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.296 5.853 8.669 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.754 7.001 6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.588 6.902 8.236 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.419 7.897 6.804 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.979 8.106 8.413 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.537 8.886 9.033 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.270 10.162 6.897 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.644 9.329 6.200 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.092 10.716 8.852 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.003 11.124 5.414 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.504 12.054 5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.200 11.650 8.746 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.737 12.349 7.215 1.00 0.00 H new ATOM 27 N CYS A 2 -2.272 6.161 5.057 1.00 0.00 N ATOM 28 CA CYS A 2 -1.414 5.361 4.128 1.00 0.00 C ATOM 29 C CYS A 2 -1.118 3.979 4.707 1.00 0.00 C ATOM 30 O CYS A 2 -1.033 3.798 5.906 1.00 0.00 O ATOM 31 CB CYS A 2 -0.138 6.178 3.981 1.00 0.00 C ATOM 32 SG CYS A 2 0.720 6.281 5.571 1.00 0.00 S ATOM 0 H CYS A 2 -2.068 7.160 5.075 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.901 5.184 3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.513 5.720 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.377 7.179 3.622 1.00 0.00 H new ATOM 37 N LEU A 3 -0.980 2.998 3.858 1.00 0.00 N ATOM 38 CA LEU A 3 -0.712 1.617 4.350 1.00 0.00 C ATOM 39 C LEU A 3 0.767 1.441 4.697 1.00 0.00 C ATOM 40 O LEU A 3 1.631 1.651 3.868 1.00 0.00 O ATOM 41 CB LEU A 3 -1.107 0.701 3.193 1.00 0.00 C ATOM 42 CG LEU A 3 -2.620 0.489 3.215 1.00 0.00 C ATOM 43 CD1 LEU A 3 -3.053 -0.298 1.977 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.003 -0.293 4.475 1.00 0.00 C ATOM 0 H LEU A 3 -1.041 3.093 2.844 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.270 1.393 5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.803 1.142 2.244 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.592 -0.256 3.279 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.120 1.458 3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.133 -0.446 1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.781 0.257 1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.554 -1.267 1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.082 -0.446 4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.499 -1.260 4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.701 0.270 5.358 1.00 0.00 H new ATOM 56 N PRO A 4 1.009 1.054 5.921 1.00 0.00 N ATOM 57 CA PRO A 4 2.396 0.839 6.391 1.00 0.00 C ATOM 58 C PRO A 4 2.941 -0.478 5.832 1.00 0.00 C ATOM 59 O PRO A 4 2.221 -1.447 5.700 1.00 0.00 O ATOM 60 CB PRO A 4 2.253 0.759 7.907 1.00 0.00 C ATOM 61 CG PRO A 4 0.845 0.311 8.143 1.00 0.00 C ATOM 62 CD PRO A 4 0.021 0.783 6.972 1.00 0.00 C ATOM 0 HA PRO A 4 3.085 1.622 6.073 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.967 0.055 8.334 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.442 1.726 8.372 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.797 -0.774 8.234 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.461 0.726 9.075 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.696 0.024 6.658 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.550 1.677 7.222 1.00 0.00 H new ATOM 70 N SER A 5 4.203 -0.517 5.505 1.00 0.00 N ATOM 71 CA SER A 5 4.802 -1.765 4.955 1.00 0.00 C ATOM 72 C SER A 5 4.257 -2.998 5.682 1.00 0.00 C ATOM 73 O SER A 5 3.679 -2.903 6.747 1.00 0.00 O ATOM 74 CB SER A 5 6.303 -1.623 5.206 1.00 0.00 C ATOM 75 OG SER A 5 7.006 -2.552 4.391 1.00 0.00 O ATOM 0 H SER A 5 4.849 0.267 5.596 1.00 0.00 H new ATOM 0 HA SER A 5 4.567 -1.897 3.899 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.626 -0.607 4.981 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.526 -1.803 6.258 1.00 0.00 H new ATOM 0 HG SER A 5 6.397 -2.923 3.718 1.00 0.00 H new ATOM 81 N GLY A 6 4.445 -4.157 5.115 1.00 0.00 N ATOM 82 CA GLY A 6 3.947 -5.399 5.768 1.00 0.00 C ATOM 83 C GLY A 6 2.528 -5.716 5.282 1.00 0.00 C ATOM 84 O GLY A 6 1.846 -6.544 5.851 1.00 0.00 O ATOM 0 H GLY A 6 4.923 -4.298 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.613 -6.231 5.540 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.950 -5.276 6.851 1.00 0.00 H new ATOM 88 N LYS A 7 2.078 -5.080 4.231 1.00 0.00 N ATOM 89 CA LYS A 7 0.701 -5.375 3.722 1.00 0.00 C ATOM 90 C LYS A 7 0.668 -5.211 2.205 1.00 0.00 C ATOM 91 O LYS A 7 1.494 -4.550 1.644 1.00 0.00 O ATOM 92 CB LYS A 7 -0.204 -4.339 4.388 1.00 0.00 C ATOM 93 CG LYS A 7 -1.102 -5.029 5.416 1.00 0.00 C ATOM 94 CD LYS A 7 -0.587 -4.729 6.823 1.00 0.00 C ATOM 95 CE LYS A 7 -1.749 -4.801 7.815 1.00 0.00 C ATOM 96 NZ LYS A 7 -1.134 -5.234 9.100 1.00 0.00 N ATOM 0 H LYS A 7 2.597 -4.376 3.706 1.00 0.00 H new ATOM 0 HA LYS A 7 0.384 -6.393 3.948 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.400 -3.572 4.874 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.813 -3.837 3.637 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.129 -4.680 5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.112 -6.105 5.242 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.187 -5.445 7.099 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.130 -3.740 6.852 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.240 -3.833 7.919 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.508 -5.509 7.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.871 -5.306 9.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.681 -6.161 8.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.420 -4.537 9.395 1.00 0.00 H new ATOM 110 N ALA A 8 -0.271 -5.798 1.528 1.00 0.00 N ATOM 111 CA ALA A 8 -0.294 -5.630 0.046 1.00 0.00 C ATOM 112 C ALA A 8 -0.125 -4.154 -0.309 1.00 0.00 C ATOM 113 O ALA A 8 -0.169 -3.292 0.547 1.00 0.00 O ATOM 114 CB ALA A 8 -1.658 -6.155 -0.406 1.00 0.00 C ATOM 0 H ALA A 8 -1.013 -6.377 1.922 1.00 0.00 H new ATOM 0 HA ALA A 8 0.515 -6.170 -0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.743 -6.061 -1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.756 -7.203 -0.124 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.448 -5.575 0.072 1.00 0.00 H new ATOM 120 N CYS A 9 0.095 -3.856 -1.558 1.00 0.00 N ATOM 121 CA CYS A 9 0.299 -2.433 -1.951 1.00 0.00 C ATOM 122 C CYS A 9 -0.492 -2.077 -3.209 1.00 0.00 C ATOM 123 O CYS A 9 0.075 -1.747 -4.230 1.00 0.00 O ATOM 124 CB CYS A 9 1.793 -2.318 -2.230 1.00 0.00 C ATOM 125 SG CYS A 9 2.326 -3.698 -3.280 1.00 0.00 S ATOM 0 H CYS A 9 0.142 -4.531 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.043 -1.754 -1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.009 -1.370 -2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.350 -2.325 -1.293 1.00 0.00 H new ATOM 130 N ALA A 10 -1.791 -2.119 -3.146 1.00 0.00 N ATOM 131 CA ALA A 10 -2.597 -1.750 -4.346 1.00 0.00 C ATOM 132 C ALA A 10 -2.818 -0.237 -4.356 1.00 0.00 C ATOM 133 O ALA A 10 -3.932 0.244 -4.329 1.00 0.00 O ATOM 134 CB ALA A 10 -3.923 -2.494 -4.190 1.00 0.00 C ATOM 0 H ALA A 10 -2.329 -2.390 -2.323 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.106 -2.016 -5.282 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.568 -2.269 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.736 -3.567 -4.150 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.412 -2.177 -3.269 1.00 0.00 H new ATOM 140 N GLY A 11 -1.750 0.509 -4.380 1.00 0.00 N ATOM 141 CA GLY A 11 -1.860 1.997 -4.371 1.00 0.00 C ATOM 142 C GLY A 11 -2.435 2.486 -5.698 1.00 0.00 C ATOM 143 O GLY A 11 -1.711 2.862 -6.595 1.00 0.00 O ATOM 0 H GLY A 11 -0.796 0.150 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.499 2.318 -3.548 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.879 2.441 -4.205 1.00 0.00 H new ATOM 147 N VAL A 12 -3.731 2.486 -5.819 1.00 0.00 N ATOM 148 CA VAL A 12 -4.380 2.951 -7.079 1.00 0.00 C ATOM 149 C VAL A 12 -5.889 2.697 -6.977 1.00 0.00 C ATOM 150 O VAL A 12 -6.697 3.448 -7.486 1.00 0.00 O ATOM 151 CB VAL A 12 -3.724 2.116 -8.197 1.00 0.00 C ATOM 152 CG1 VAL A 12 -4.771 1.635 -9.208 1.00 0.00 C ATOM 153 CG2 VAL A 12 -2.692 2.978 -8.928 1.00 0.00 C ATOM 0 H VAL A 12 -4.378 2.181 -5.092 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.251 4.016 -7.274 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.247 1.247 -7.744 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.283 1.048 -9.986 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.511 1.018 -8.699 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.264 2.496 -9.658 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.225 2.393 -9.720 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.186 3.847 -9.362 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.929 3.309 -8.223 1.00 0.00 H new ATOM 163 N THR A 13 -6.264 1.638 -6.314 1.00 0.00 N ATOM 164 CA THR A 13 -7.712 1.319 -6.159 1.00 0.00 C ATOM 165 C THR A 13 -8.052 1.137 -4.674 1.00 0.00 C ATOM 166 O THR A 13 -9.172 1.348 -4.254 1.00 0.00 O ATOM 167 CB THR A 13 -7.917 0.014 -6.930 1.00 0.00 C ATOM 168 OG1 THR A 13 -9.177 -0.546 -6.587 1.00 0.00 O ATOM 169 CG2 THR A 13 -6.804 -0.971 -6.574 1.00 0.00 C ATOM 0 H THR A 13 -5.627 0.976 -5.871 1.00 0.00 H new ATOM 0 HA THR A 13 -8.357 2.113 -6.536 1.00 0.00 H new ATOM 0 HB THR A 13 -7.890 0.217 -8.001 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.309 -1.381 -7.082 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.951 -1.901 -7.124 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.839 -0.541 -6.840 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.827 -1.175 -5.504 1.00 0.00 H new ATOM 177 N GLN A 14 -7.090 0.755 -3.875 1.00 0.00 N ATOM 178 CA GLN A 14 -7.355 0.571 -2.418 1.00 0.00 C ATOM 179 C GLN A 14 -7.905 1.868 -1.818 1.00 0.00 C ATOM 180 O GLN A 14 -7.966 2.889 -2.475 1.00 0.00 O ATOM 181 CB GLN A 14 -5.993 0.223 -1.808 1.00 0.00 C ATOM 182 CG GLN A 14 -4.990 1.342 -2.115 1.00 0.00 C ATOM 183 CD GLN A 14 -3.562 0.903 -1.755 1.00 0.00 C ATOM 184 OE1 GLN A 14 -2.712 1.725 -1.496 1.00 0.00 O ATOM 185 NE2 GLN A 14 -3.246 -0.358 -1.731 1.00 0.00 N ATOM 0 H GLN A 14 -6.132 0.563 -4.169 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.094 -0.206 -2.223 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.089 0.093 -0.730 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.633 -0.723 -2.213 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.040 1.603 -3.172 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.253 2.238 -1.553 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.950 -1.064 -1.947 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.294 -0.641 -1.497 1.00 0.00 H new ATOM 194 N LYS A 15 -8.304 1.837 -0.576 1.00 0.00 N ATOM 195 CA LYS A 15 -8.847 3.071 0.063 1.00 0.00 C ATOM 196 C LYS A 15 -7.728 4.093 0.241 1.00 0.00 C ATOM 197 O LYS A 15 -7.913 5.278 0.046 1.00 0.00 O ATOM 198 CB LYS A 15 -9.385 2.612 1.419 1.00 0.00 C ATOM 199 CG LYS A 15 -10.705 1.866 1.216 1.00 0.00 C ATOM 200 CD LYS A 15 -11.805 2.541 2.039 1.00 0.00 C ATOM 201 CE LYS A 15 -12.387 1.535 3.036 1.00 0.00 C ATOM 202 NZ LYS A 15 -13.166 0.576 2.205 1.00 0.00 N ATOM 0 H LYS A 15 -8.278 1.012 0.024 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.623 3.547 -0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.660 1.963 1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.537 3.471 2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.975 1.864 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.597 0.825 1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.400 3.402 2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.590 2.913 1.381 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.598 1.027 3.590 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -13.024 2.030 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.899 0.126 2.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.615 1.085 1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.528 -0.154 1.827 1.00 0.00 H new ATOM 216 N ILE A 16 -6.564 3.635 0.597 1.00 0.00 N ATOM 217 CA ILE A 16 -5.412 4.568 0.776 1.00 0.00 C ATOM 218 C ILE A 16 -4.170 3.990 0.096 1.00 0.00 C ATOM 219 O ILE A 16 -3.971 2.794 0.091 1.00 0.00 O ATOM 220 CB ILE A 16 -5.203 4.680 2.286 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.539 4.994 2.964 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.211 5.806 2.570 1.00 0.00 C ATOM 223 CD1 ILE A 16 -6.419 4.755 4.469 1.00 0.00 C ATOM 0 H ILE A 16 -6.356 2.652 0.773 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.598 5.545 0.331 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.813 3.739 2.675 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.822 6.029 2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.326 4.366 2.547 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.057 5.892 3.646 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.261 5.585 2.084 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.607 6.745 2.184 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.371 4.979 4.950 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.156 3.713 4.652 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.644 5.402 4.880 1.00 0.00 H new ATOM 235 N PRO A 17 -3.386 4.866 -0.473 1.00 0.00 N ATOM 236 CA PRO A 17 -2.155 4.447 -1.193 1.00 0.00 C ATOM 237 C PRO A 17 -1.043 4.012 -0.226 1.00 0.00 C ATOM 238 O PRO A 17 -0.963 4.468 0.900 1.00 0.00 O ATOM 239 CB PRO A 17 -1.744 5.705 -1.952 1.00 0.00 C ATOM 240 CG PRO A 17 -2.334 6.842 -1.179 1.00 0.00 C ATOM 241 CD PRO A 17 -3.573 6.322 -0.498 1.00 0.00 C ATOM 0 HA PRO A 17 -2.328 3.585 -1.838 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.659 5.791 -2.012 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.120 5.688 -2.975 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.621 7.219 -0.446 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.579 7.672 -1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.674 6.728 0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.474 6.598 -1.045 1.00 0.00 H new ATOM 249 N CYS A 18 -0.177 3.135 -0.671 1.00 0.00 N ATOM 250 CA CYS A 18 0.949 2.671 0.197 1.00 0.00 C ATOM 251 C CYS A 18 1.770 3.874 0.683 1.00 0.00 C ATOM 252 O CYS A 18 2.364 4.589 -0.100 1.00 0.00 O ATOM 253 CB CYS A 18 1.800 1.769 -0.711 1.00 0.00 C ATOM 254 SG CYS A 18 3.034 0.863 0.270 1.00 0.00 S ATOM 0 H CYS A 18 -0.202 2.719 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 18 0.600 2.144 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.158 1.064 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.300 2.373 -1.468 1.00 0.00 H new ATOM 259 N CYS A 19 1.814 4.086 1.975 1.00 0.00 N ATOM 260 CA CYS A 19 2.606 5.224 2.542 1.00 0.00 C ATOM 261 C CYS A 19 3.911 5.303 1.785 1.00 0.00 C ATOM 262 O CYS A 19 4.458 6.359 1.532 1.00 0.00 O ATOM 263 CB CYS A 19 2.854 4.844 4.003 1.00 0.00 C ATOM 264 SG CYS A 19 2.672 6.304 5.057 1.00 0.00 S ATOM 0 H CYS A 19 1.331 3.515 2.668 1.00 0.00 H new ATOM 0 HA CYS A 19 2.104 6.189 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.150 4.071 4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.855 4.426 4.115 1.00 0.00 H new ATOM 269 N GLY A 20 4.371 4.169 1.381 1.00 0.00 N ATOM 270 CA GLY A 20 5.610 4.109 0.578 1.00 0.00 C ATOM 271 C GLY A 20 5.179 3.788 -0.842 1.00 0.00 C ATOM 272 O GLY A 20 4.483 4.556 -1.475 1.00 0.00 O ATOM 0 H GLY A 20 3.938 3.266 1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.146 5.057 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.286 3.345 0.962 1.00 0.00 H new ATOM 276 N SER A 21 5.539 2.648 -1.338 1.00 0.00 N ATOM 277 CA SER A 21 5.089 2.282 -2.702 1.00 0.00 C ATOM 278 C SER A 21 4.774 0.793 -2.754 1.00 0.00 C ATOM 279 O SER A 21 4.882 0.093 -1.777 1.00 0.00 O ATOM 280 CB SER A 21 6.251 2.633 -3.628 1.00 0.00 C ATOM 281 OG SER A 21 6.339 4.047 -3.755 1.00 0.00 O ATOM 0 H SER A 21 6.121 1.957 -0.865 1.00 0.00 H new ATOM 0 HA SER A 21 4.183 2.811 -2.997 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.183 2.233 -3.229 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.102 2.177 -4.607 1.00 0.00 H new ATOM 0 HG SER A 21 7.085 4.276 -4.348 1.00 0.00 H new ATOM 287 N CYS A 22 4.382 0.304 -3.885 1.00 0.00 N ATOM 288 CA CYS A 22 4.064 -1.144 -3.989 1.00 0.00 C ATOM 289 C CYS A 22 5.268 -1.907 -4.538 1.00 0.00 C ATOM 290 O CYS A 22 5.405 -2.104 -5.729 1.00 0.00 O ATOM 291 CB CYS A 22 2.874 -1.222 -4.949 1.00 0.00 C ATOM 292 SG CYS A 22 2.360 -2.944 -5.155 1.00 0.00 S ATOM 0 H CYS A 22 4.266 0.840 -4.745 1.00 0.00 H new ATOM 0 HA CYS A 22 3.827 -1.591 -3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.045 -0.630 -4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.147 -0.797 -5.915 1.00 0.00 H new ATOM 297 N VAL A 23 6.141 -2.341 -3.670 1.00 0.00 N ATOM 298 CA VAL A 23 7.340 -3.098 -4.134 1.00 0.00 C ATOM 299 C VAL A 23 7.250 -4.539 -3.648 1.00 0.00 C ATOM 300 O VAL A 23 6.785 -4.811 -2.561 1.00 0.00 O ATOM 301 CB VAL A 23 8.563 -2.412 -3.516 1.00 0.00 C ATOM 302 CG1 VAL A 23 9.733 -2.486 -4.497 1.00 0.00 C ATOM 303 CG2 VAL A 23 8.260 -0.941 -3.205 1.00 0.00 C ATOM 0 H VAL A 23 6.077 -2.205 -2.661 1.00 0.00 H new ATOM 0 HA VAL A 23 7.408 -3.108 -5.222 1.00 0.00 H new ATOM 0 HB VAL A 23 8.817 -2.923 -2.587 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.605 -1.999 -4.061 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.967 -3.530 -4.706 1.00 0.00 H new ATOM 0 HG13 VAL A 23 9.462 -1.982 -5.425 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.141 -0.473 -2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.993 -0.422 -4.126 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.430 -0.881 -2.501 1.00 0.00 H new ATOM 313 N ARG A 24 7.693 -5.455 -4.450 1.00 0.00 N ATOM 314 CA ARG A 24 7.634 -6.891 -4.064 1.00 0.00 C ATOM 315 C ARG A 24 6.186 -7.311 -3.839 1.00 0.00 C ATOM 316 O ARG A 24 5.871 -8.106 -2.976 1.00 0.00 O ATOM 317 CB ARG A 24 8.457 -7.008 -2.779 1.00 0.00 C ATOM 318 CG ARG A 24 9.915 -7.303 -3.130 1.00 0.00 C ATOM 319 CD ARG A 24 10.046 -8.759 -3.578 1.00 0.00 C ATOM 320 NE ARG A 24 10.692 -8.690 -4.918 1.00 0.00 N ATOM 321 CZ ARG A 24 9.968 -8.483 -5.984 1.00 0.00 C ATOM 322 NH1 ARG A 24 9.164 -9.416 -6.418 1.00 0.00 N ATOM 323 NH2 ARG A 24 10.047 -7.343 -6.614 1.00 0.00 N ATOM 0 H ARG A 24 8.099 -5.273 -5.368 1.00 0.00 H new ATOM 0 HA ARG A 24 8.031 -7.545 -4.840 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.390 -6.083 -2.207 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.056 -7.802 -2.149 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.252 -6.635 -3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.553 -7.118 -2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.650 -9.335 -2.877 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.072 -9.245 -3.633 1.00 0.00 H new ATOM 0 HE ARG A 24 11.702 -8.805 -5.003 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.102 -10.306 -5.924 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.598 -9.255 -7.251 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.674 -6.614 -6.273 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.482 -7.181 -7.447 1.00 0.00 H new ATOM 337 N GLY A 25 5.313 -6.774 -4.630 1.00 0.00 N ATOM 338 CA GLY A 25 3.869 -7.111 -4.514 1.00 0.00 C ATOM 339 C GLY A 25 3.399 -6.755 -3.115 1.00 0.00 C ATOM 340 O GLY A 25 2.404 -7.254 -2.632 1.00 0.00 O ATOM 0 H GLY A 25 5.538 -6.104 -5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.292 -6.562 -5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.712 -8.172 -4.707 1.00 0.00 H new ATOM 344 N LYS A 26 4.122 -5.899 -2.456 1.00 0.00 N ATOM 345 CA LYS A 26 3.732 -5.513 -1.084 1.00 0.00 C ATOM 346 C LYS A 26 3.978 -4.020 -0.833 1.00 0.00 C ATOM 347 O LYS A 26 4.501 -3.308 -1.668 1.00 0.00 O ATOM 348 CB LYS A 26 4.612 -6.371 -0.172 1.00 0.00 C ATOM 349 CG LYS A 26 3.856 -6.698 1.116 1.00 0.00 C ATOM 350 CD LYS A 26 3.750 -8.215 1.274 1.00 0.00 C ATOM 351 CE LYS A 26 2.288 -8.603 1.495 1.00 0.00 C ATOM 352 NZ LYS A 26 2.107 -8.592 2.974 1.00 0.00 N ATOM 0 H LYS A 26 4.967 -5.451 -2.812 1.00 0.00 H new ATOM 0 HA LYS A 26 2.669 -5.674 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.893 -7.292 -0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.535 -5.841 0.062 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.374 -6.268 1.973 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.861 -6.254 1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.139 -8.712 0.385 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.357 -8.547 2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.614 -7.897 1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.073 -9.587 1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.126 -8.849 3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.756 -9.278 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.312 -7.641 3.342 1.00 0.00 H new ATOM 366 N CYS A 27 3.607 -3.556 0.326 1.00 0.00 N ATOM 367 CA CYS A 27 3.807 -2.118 0.689 1.00 0.00 C ATOM 368 C CYS A 27 5.219 -1.954 1.262 1.00 0.00 C ATOM 369 O CYS A 27 5.579 -2.565 2.246 1.00 0.00 O ATOM 370 CB CYS A 27 2.744 -1.843 1.767 1.00 0.00 C ATOM 371 SG CYS A 27 1.928 -0.224 1.563 1.00 0.00 S ATOM 0 H CYS A 27 3.165 -4.119 1.053 1.00 0.00 H new ATOM 0 HA CYS A 27 3.709 -1.434 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.991 -2.630 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.211 -1.887 2.751 1.00 0.00 H new ATOM 376 N SER A 28 6.018 -1.150 0.638 1.00 0.00 N ATOM 377 CA SER A 28 7.415 -0.944 1.118 1.00 0.00 C ATOM 378 C SER A 28 8.085 -2.292 1.388 1.00 0.00 C ATOM 379 O SER A 28 8.067 -3.129 0.500 1.00 0.00 O ATOM 380 CB SER A 28 7.278 -0.141 2.408 1.00 0.00 C ATOM 381 OG SER A 28 8.302 0.845 2.457 1.00 0.00 O ATOM 382 OXT SER A 28 8.605 -2.465 2.478 1.00 0.00 O ATOM 0 H SER A 28 5.767 -0.617 -0.195 1.00 0.00 H new ATOM 0 HA SER A 28 8.032 -0.427 0.383 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.298 0.333 2.453 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.352 -0.802 3.271 1.00 0.00 H new ATOM 0 HG SER A 28 8.217 1.364 3.284 1.00 0.00 H new