USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 13 TYR OH : rot 159:sc= 0.721 USER MOD Set 1.2: A 19 SER OG : rot 177:sc= 0.88 USER MOD Single : A 1 CYS N :NH3+ -134:sc= 0.294 (180deg=0.0633) USER MOD Single : A 2 LYS NZ :NH3+ 129:sc= 2.56 (180deg=0.0454) USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.205) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= 1.27 (180deg=0.904) USER MOD Single : A 11 THR OG1 : rot 45:sc= 0.362 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.404 USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 1.06 (180deg=0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.499 -0.363 9.138 1.00 0.00 N ATOM 2 CA CYS A 1 7.158 -0.107 9.694 1.00 0.00 C ATOM 3 C CYS A 1 7.312 0.593 11.026 1.00 0.00 C ATOM 4 O CYS A 1 8.416 0.607 11.568 1.00 0.00 O ATOM 5 CB CYS A 1 6.369 -1.391 9.934 1.00 0.00 C ATOM 6 SG CYS A 1 7.288 -2.571 10.971 1.00 0.00 S ATOM 0 H1 CYS A 1 8.516 -0.091 8.134 1.00 0.00 H new ATOM 0 H2 CYS A 1 9.204 0.196 9.660 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.724 -1.374 9.227 1.00 0.00 H new ATOM 0 HA CYS A 1 6.615 0.499 8.969 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.420 -1.149 10.413 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.133 -1.856 8.977 1.00 0.00 H new ATOM 13 N LYS A 2 6.217 1.165 11.515 1.00 0.00 N ATOM 14 CA LYS A 2 6.189 1.912 12.763 1.00 0.00 C ATOM 15 C LYS A 2 5.834 0.971 13.922 1.00 0.00 C ATOM 16 O LYS A 2 5.388 -0.157 13.696 1.00 0.00 O ATOM 17 CB LYS A 2 5.136 3.016 12.620 1.00 0.00 C ATOM 18 CG LYS A 2 5.396 4.297 13.401 1.00 0.00 C ATOM 19 CD LYS A 2 6.669 4.949 12.849 1.00 0.00 C ATOM 20 CE LYS A 2 6.586 6.470 13.006 1.00 0.00 C ATOM 21 NZ LYS A 2 5.720 7.065 11.972 1.00 0.00 N ATOM 0 H LYS A 2 5.312 1.121 11.047 1.00 0.00 H new ATOM 0 HA LYS A 2 7.163 2.352 12.975 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.047 3.270 11.564 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.173 2.613 12.933 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.550 4.977 13.307 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.512 4.077 14.462 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.542 4.567 13.378 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.794 4.690 11.798 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.198 6.716 13.995 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.585 6.900 12.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.018 7.686 12.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.300 7.621 11.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.231 6.309 11.452 1.00 0.00 H new ATOM 35 N GLY A 3 5.980 1.474 15.155 1.00 0.00 N ATOM 36 CA GLY A 3 5.561 0.782 16.382 1.00 0.00 C ATOM 37 C GLY A 3 4.917 1.768 17.367 1.00 0.00 C ATOM 38 O GLY A 3 4.724 2.933 17.027 1.00 0.00 O ATOM 0 H GLY A 3 6.399 2.387 15.331 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.853 -0.009 16.136 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.423 0.304 16.849 1.00 0.00 H new ATOM 42 N LYS A 4 4.544 1.288 18.560 1.00 0.00 N ATOM 43 CA LYS A 4 3.404 1.836 19.315 1.00 0.00 C ATOM 44 C LYS A 4 3.577 3.279 19.825 1.00 0.00 C ATOM 45 O LYS A 4 4.661 3.695 20.221 1.00 0.00 O ATOM 46 CB LYS A 4 2.935 0.853 20.430 1.00 0.00 C ATOM 47 CG LYS A 4 1.682 1.292 21.204 1.00 0.00 C ATOM 48 CD LYS A 4 1.116 0.112 22.011 1.00 0.00 C ATOM 49 CE LYS A 4 0.137 0.561 23.107 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.917 1.460 22.597 1.00 0.00 N ATOM 0 H LYS A 4 5.018 0.515 19.028 1.00 0.00 H new ATOM 0 HA LYS A 4 2.601 1.926 18.583 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.741 -0.119 19.977 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.752 0.717 21.139 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.930 2.115 21.874 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.928 1.662 20.510 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.608 -0.575 21.335 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.938 -0.439 22.467 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.327 -0.317 23.556 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.691 1.068 23.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.734 1.437 23.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.548 2.431 22.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.213 1.146 21.650 1.00 0.00 H new ATOM 64 N GLY A 5 2.469 4.032 19.761 1.00 0.00 N ATOM 65 CA GLY A 5 2.249 5.440 20.093 1.00 0.00 C ATOM 66 C GLY A 5 3.234 6.431 19.487 1.00 0.00 C ATOM 67 O GLY A 5 3.190 7.616 19.813 1.00 0.00 O ATOM 0 H GLY A 5 1.600 3.611 19.434 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.244 5.715 19.773 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.279 5.546 21.177 1.00 0.00 H new ATOM 71 N ALA A 6 4.061 5.993 18.540 1.00 0.00 N ATOM 72 CA ALA A 6 4.786 6.894 17.674 1.00 0.00 C ATOM 73 C ALA A 6 3.784 7.680 16.812 1.00 0.00 C ATOM 74 O ALA A 6 2.666 7.206 16.590 1.00 0.00 O ATOM 75 CB ALA A 6 5.703 6.024 16.822 1.00 0.00 C ATOM 0 H ALA A 6 4.241 5.005 18.359 1.00 0.00 H new ATOM 0 HA ALA A 6 5.375 7.624 18.229 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.278 6.656 16.145 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.384 5.471 17.469 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.103 5.322 16.242 1.00 0.00 H new ATOM 81 N PRO A 7 4.157 8.871 16.315 1.00 0.00 N ATOM 82 CA PRO A 7 3.303 9.649 15.435 1.00 0.00 C ATOM 83 C PRO A 7 3.102 8.886 14.122 1.00 0.00 C ATOM 84 O PRO A 7 4.073 8.493 13.470 1.00 0.00 O ATOM 85 CB PRO A 7 3.997 10.995 15.238 1.00 0.00 C ATOM 86 CG PRO A 7 5.459 10.703 15.558 1.00 0.00 C ATOM 87 CD PRO A 7 5.414 9.550 16.562 1.00 0.00 C ATOM 0 HA PRO A 7 2.309 9.815 15.850 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.876 11.361 14.219 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.587 11.757 15.901 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.013 10.426 14.661 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.954 11.577 15.981 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.259 8.875 16.423 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.466 9.919 17.586 1.00 0.00 H new ATOM 95 N CYS A 8 1.841 8.648 13.759 1.00 0.00 N ATOM 96 CA CYS A 8 1.421 7.765 12.686 1.00 0.00 C ATOM 97 C CYS A 8 0.834 8.553 11.544 1.00 0.00 C ATOM 98 O CYS A 8 0.513 9.736 11.637 1.00 0.00 O ATOM 99 CB CYS A 8 0.341 6.804 13.209 1.00 0.00 C ATOM 100 SG CYS A 8 -1.298 7.586 13.275 1.00 0.00 S ATOM 0 H CYS A 8 1.052 9.090 14.232 1.00 0.00 H new ATOM 0 HA CYS A 8 2.294 7.214 12.336 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.297 5.925 12.566 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.617 6.457 14.205 1.00 0.00 H new ATOM 105 N ARG A 9 0.706 7.825 10.451 1.00 0.00 N ATOM 106 CA ARG A 9 0.315 8.288 9.162 1.00 0.00 C ATOM 107 C ARG A 9 -0.974 7.496 8.932 1.00 0.00 C ATOM 108 O ARG A 9 -1.013 6.545 8.156 1.00 0.00 O ATOM 109 CB ARG A 9 1.525 7.966 8.291 1.00 0.00 C ATOM 110 CG ARG A 9 2.782 8.571 8.954 1.00 0.00 C ATOM 111 CD ARG A 9 3.957 8.644 7.977 1.00 0.00 C ATOM 112 NE ARG A 9 4.538 7.302 7.806 1.00 0.00 N ATOM 113 CZ ARG A 9 5.833 6.993 7.959 1.00 0.00 C ATOM 114 NH1 ARG A 9 6.780 7.926 7.836 1.00 0.00 N ATOM 115 NH2 ARG A 9 6.153 5.745 8.289 1.00 0.00 N ATOM 0 H ARG A 9 0.890 6.822 10.457 1.00 0.00 H new ATOM 0 HA ARG A 9 0.090 9.339 8.979 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.637 6.887 8.182 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.391 8.376 7.290 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.553 9.571 9.323 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.064 7.969 9.818 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.620 9.031 7.015 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.713 9.334 8.352 1.00 0.00 H new ATOM 0 HE ARG A 9 3.903 6.546 7.550 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.522 8.890 7.623 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.761 7.675 7.955 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.420 5.048 8.420 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.132 5.485 8.411 1.00 0.00 H new ATOM 129 N LYS A 10 -1.977 7.842 9.753 1.00 0.00 N ATOM 130 CA LYS A 10 -3.053 6.944 10.228 1.00 0.00 C ATOM 131 C LYS A 10 -3.559 5.971 9.174 1.00 0.00 C ATOM 132 O LYS A 10 -3.433 4.751 9.285 1.00 0.00 O ATOM 133 CB LYS A 10 -4.149 7.835 10.833 1.00 0.00 C ATOM 134 CG LYS A 10 -5.076 7.093 11.795 1.00 0.00 C ATOM 135 CD LYS A 10 -6.321 7.951 12.014 1.00 0.00 C ATOM 136 CE LYS A 10 -7.234 7.350 13.087 1.00 0.00 C ATOM 137 NZ LYS A 10 -7.691 5.988 12.741 1.00 0.00 N ATOM 0 H LYS A 10 -2.069 8.789 10.121 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.661 6.271 10.991 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.681 8.666 11.361 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.744 8.264 10.027 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.351 6.121 11.385 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.571 6.907 12.743 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.024 8.957 12.309 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.870 8.043 11.077 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.702 7.321 14.038 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.101 7.996 13.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.480 5.718 13.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.009 5.970 11.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.907 5.317 12.865 1.00 0.00 H new ATOM 151 N THR A 11 -4.134 6.557 8.150 1.00 0.00 N ATOM 152 CA THR A 11 -4.812 5.861 7.076 1.00 0.00 C ATOM 153 C THR A 11 -3.877 4.892 6.339 1.00 0.00 C ATOM 154 O THR A 11 -4.343 3.845 5.898 1.00 0.00 O ATOM 155 CB THR A 11 -5.433 6.905 6.137 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.530 7.977 5.942 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.706 7.487 6.756 1.00 0.00 C ATOM 0 H THR A 11 -4.144 7.571 8.036 1.00 0.00 H new ATOM 0 HA THR A 11 -5.605 5.237 7.489 1.00 0.00 H new ATOM 0 HB THR A 11 -5.660 6.412 5.192 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.633 7.622 5.771 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.135 8.226 6.079 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.427 6.687 6.925 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.464 7.963 7.706 1.00 0.00 H new ATOM 165 N MET A 12 -2.574 5.186 6.224 1.00 0.00 N ATOM 166 CA MET A 12 -1.647 4.326 5.482 1.00 0.00 C ATOM 167 C MET A 12 -1.169 3.114 6.306 1.00 0.00 C ATOM 168 O MET A 12 -0.125 2.561 5.970 1.00 0.00 O ATOM 169 CB MET A 12 -0.411 5.124 4.934 1.00 0.00 C ATOM 170 CG MET A 12 -0.687 6.472 4.203 1.00 0.00 C ATOM 171 SD MET A 12 -1.186 7.880 5.233 1.00 0.00 S ATOM 172 CE MET A 12 -1.423 9.140 3.962 1.00 0.00 C ATOM 0 H MET A 12 -2.141 6.012 6.636 1.00 0.00 H new ATOM 0 HA MET A 12 -2.217 3.947 4.634 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.256 5.327 5.772 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.130 4.474 4.246 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.215 6.753 3.659 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.467 6.302 3.461 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.734 10.074 4.429 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.487 9.296 3.425 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.192 8.811 3.263 1.00 0.00 H new ATOM 182 N TYR A 13 -1.898 2.666 7.346 1.00 0.00 N ATOM 183 CA TYR A 13 -1.491 1.504 8.152 1.00 0.00 C ATOM 184 C TYR A 13 -0.013 1.625 8.579 1.00 0.00 C ATOM 185 O TYR A 13 0.819 0.770 8.285 1.00 0.00 O ATOM 186 CB TYR A 13 -1.901 0.200 7.465 1.00 0.00 C ATOM 187 CG TYR A 13 -3.130 -0.462 8.076 1.00 0.00 C ATOM 188 CD1 TYR A 13 -4.317 0.281 8.074 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.058 -1.645 8.842 1.00 0.00 C ATOM 190 CE1 TYR A 13 -5.411 -0.106 8.867 1.00 0.00 C ATOM 191 CE2 TYR A 13 -4.162 -2.052 9.611 1.00 0.00 C ATOM 192 CZ TYR A 13 -5.324 -1.268 9.653 1.00 0.00 C ATOM 193 OH TYR A 13 -6.279 -1.539 10.590 1.00 0.00 O ATOM 0 H TYR A 13 -2.774 3.094 7.647 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.033 1.483 9.097 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.095 0.402 6.412 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.066 -0.499 7.507 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.393 1.163 7.455 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.155 -2.237 8.837 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.314 0.487 8.872 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.115 -2.973 10.172 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.269 -2.496 10.800 1.00 0.00 H new ATOM 203 N ASP A 14 0.322 2.711 9.291 1.00 0.00 N ATOM 204 CA ASP A 14 1.733 2.983 9.624 1.00 0.00 C ATOM 205 C ASP A 14 2.347 1.906 10.531 1.00 0.00 C ATOM 206 O ASP A 14 3.545 1.612 10.477 1.00 0.00 O ATOM 207 CB ASP A 14 1.871 4.399 10.185 1.00 0.00 C ATOM 208 CG ASP A 14 3.244 5.014 9.964 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.726 4.984 8.810 1.00 0.00 O ATOM 210 OD2 ASP A 14 3.780 5.609 10.923 1.00 0.00 O ATOM 0 H ASP A 14 -0.343 3.401 9.641 1.00 0.00 H new ATOM 0 HA ASP A 14 2.319 2.932 8.706 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.118 5.038 9.723 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.660 4.379 11.254 1.00 0.00 H new ATOM 215 N CYS A 15 1.508 1.322 11.386 1.00 0.00 N ATOM 216 CA CYS A 15 1.918 0.407 12.443 1.00 0.00 C ATOM 217 C CYS A 15 2.187 -0.959 11.847 1.00 0.00 C ATOM 218 O CYS A 15 1.519 -1.385 10.909 1.00 0.00 O ATOM 219 CB CYS A 15 0.834 0.247 13.516 1.00 0.00 C ATOM 220 SG CYS A 15 0.030 1.803 13.956 1.00 0.00 S ATOM 0 H CYS A 15 0.500 1.478 11.360 1.00 0.00 H new ATOM 0 HA CYS A 15 2.812 0.824 12.906 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.080 -0.455 13.160 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.279 -0.190 14.410 1.00 0.00 H new ATOM 225 N CYS A 16 3.152 -1.655 12.431 1.00 0.00 N ATOM 226 CA CYS A 16 3.644 -2.883 11.811 1.00 0.00 C ATOM 227 C CYS A 16 2.535 -3.944 11.967 1.00 0.00 C ATOM 228 O CYS A 16 2.379 -4.825 11.126 1.00 0.00 O ATOM 229 CB CYS A 16 4.884 -3.398 12.554 1.00 0.00 C ATOM 230 SG CYS A 16 6.041 -4.191 11.426 1.00 0.00 S ATOM 0 H CYS A 16 3.602 -1.402 13.311 1.00 0.00 H new ATOM 0 HA CYS A 16 3.900 -2.694 10.768 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.377 -2.569 13.061 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.580 -4.107 13.324 1.00 0.00 H new ATOM 235 N SER A 17 1.805 -3.868 13.090 1.00 0.00 N ATOM 236 CA SER A 17 0.764 -4.765 13.551 1.00 0.00 C ATOM 237 C SER A 17 -0.529 -3.994 13.793 1.00 0.00 C ATOM 238 O SER A 17 -1.267 -3.646 12.874 1.00 0.00 O ATOM 239 CB SER A 17 1.301 -5.540 14.764 1.00 0.00 C ATOM 240 OG SER A 17 1.753 -4.638 15.759 1.00 0.00 O ATOM 0 H SER A 17 1.951 -3.104 13.750 1.00 0.00 H new ATOM 0 HA SER A 17 0.501 -5.507 12.797 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.519 -6.180 15.171 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.118 -6.192 14.456 1.00 0.00 H new ATOM 0 HG SER A 17 2.091 -5.142 16.528 1.00 0.00 H new ATOM 246 N GLY A 18 -0.784 -3.760 15.066 1.00 0.00 N ATOM 247 CA GLY A 18 -1.976 -3.107 15.577 1.00 0.00 C ATOM 248 C GLY A 18 -1.914 -1.626 15.206 1.00 0.00 C ATOM 249 O GLY A 18 -0.869 -1.007 15.359 1.00 0.00 O ATOM 0 H GLY A 18 -0.137 -4.032 15.806 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.870 -3.566 15.155 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.038 -3.224 16.659 1.00 0.00 H new ATOM 253 N SER A 19 -3.002 -1.065 14.699 1.00 0.00 N ATOM 254 CA SER A 19 -3.021 0.045 13.754 1.00 0.00 C ATOM 255 C SER A 19 -3.452 1.352 14.433 1.00 0.00 C ATOM 256 O SER A 19 -4.016 1.342 15.526 1.00 0.00 O ATOM 257 CB SER A 19 -3.955 -0.408 12.612 1.00 0.00 C ATOM 258 OG SER A 19 -4.981 -1.263 13.093 1.00 0.00 O ATOM 0 H SER A 19 -3.939 -1.385 14.946 1.00 0.00 H new ATOM 0 HA SER A 19 -2.032 0.275 13.357 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.400 0.465 12.135 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.375 -0.926 11.849 1.00 0.00 H new ATOM 0 HG SER A 19 -5.583 -1.499 12.356 1.00 0.00 H new ATOM 264 N CYS A 20 -3.125 2.504 13.829 1.00 0.00 N ATOM 265 CA CYS A 20 -3.388 3.814 14.404 1.00 0.00 C ATOM 266 C CYS A 20 -4.882 4.108 14.570 1.00 0.00 C ATOM 267 O CYS A 20 -5.532 4.656 13.675 1.00 0.00 O ATOM 268 CB CYS A 20 -2.690 4.875 13.562 1.00 0.00 C ATOM 269 SG CYS A 20 -2.430 6.375 14.515 1.00 0.00 S ATOM 0 H CYS A 20 -2.666 2.543 12.919 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.982 3.829 15.416 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.732 4.493 13.208 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.290 5.098 12.680 1.00 0.00 H new ATOM 274 N GLY A 21 -5.414 3.741 15.736 1.00 0.00 N ATOM 275 CA GLY A 21 -6.817 4.007 16.089 1.00 0.00 C ATOM 276 C GLY A 21 -7.060 5.528 16.325 1.00 0.00 C ATOM 277 O GLY A 21 -6.115 6.310 16.186 1.00 0.00 O ATOM 0 H GLY A 21 -4.891 3.253 16.463 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.469 3.651 15.291 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.080 3.450 16.988 1.00 0.00 H new ATOM 281 N ARG A 22 -8.278 6.017 16.676 1.00 0.00 N ATOM 282 CA ARG A 22 -8.593 7.450 16.605 1.00 0.00 C ATOM 283 C ARG A 22 -7.770 8.317 17.563 1.00 0.00 C ATOM 284 O ARG A 22 -7.746 9.535 17.407 1.00 0.00 O ATOM 285 CB ARG A 22 -10.106 7.708 16.762 1.00 0.00 C ATOM 286 CG ARG A 22 -10.843 7.774 15.412 1.00 0.00 C ATOM 287 CD ARG A 22 -11.008 6.403 14.750 1.00 0.00 C ATOM 288 NE ARG A 22 -11.276 6.525 13.305 1.00 0.00 N ATOM 289 CZ ARG A 22 -11.852 5.590 12.529 1.00 0.00 C ATOM 290 NH1 ARG A 22 -12.187 4.405 13.043 1.00 0.00 N ATOM 291 NH2 ARG A 22 -12.088 5.847 11.240 1.00 0.00 N ATOM 0 H ARG A 22 -9.047 5.436 17.008 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.297 7.763 15.604 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.543 6.917 17.371 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.256 8.644 17.299 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.827 8.219 15.563 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.296 8.433 14.738 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.104 5.813 14.904 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.826 5.864 15.228 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.000 7.397 12.854 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.006 4.206 14.027 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.624 3.698 12.452 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.831 6.752 10.845 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.525 5.139 10.650 1.00 0.00 H new ATOM 305 N ARG A 23 -7.048 7.713 18.509 1.00 0.00 N ATOM 306 CA ARG A 23 -6.105 8.441 19.347 1.00 0.00 C ATOM 307 C ARG A 23 -4.994 9.132 18.529 1.00 0.00 C ATOM 308 O ARG A 23 -4.338 10.046 19.041 1.00 0.00 O ATOM 309 CB ARG A 23 -5.536 7.479 20.395 1.00 0.00 C ATOM 310 CG ARG A 23 -4.438 6.567 19.831 1.00 0.00 C ATOM 311 CD ARG A 23 -4.104 5.460 20.832 1.00 0.00 C ATOM 312 NE ARG A 23 -2.836 4.801 20.481 1.00 0.00 N ATOM 313 CZ ARG A 23 -1.670 4.925 21.135 1.00 0.00 C ATOM 314 NH1 ARG A 23 -1.532 5.729 22.189 1.00 0.00 N ATOM 315 NH2 ARG A 23 -0.613 4.227 20.734 1.00 0.00 N ATOM 0 H ARG A 23 -7.102 6.715 18.711 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.634 9.251 19.849 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.132 8.054 21.228 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.343 6.864 20.794 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.768 6.128 18.889 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.545 7.153 19.614 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.035 5.880 21.835 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.908 4.725 20.849 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.844 4.192 19.663 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.327 6.274 22.522 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.631 5.799 22.662 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.690 3.601 19.933 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.275 4.318 21.227 1.00 0.00 H new ATOM 329 N GLY A 24 -4.772 8.701 17.275 1.00 0.00 N ATOM 330 CA GLY A 24 -3.904 9.401 16.326 1.00 0.00 C ATOM 331 C GLY A 24 -2.421 9.218 16.644 1.00 0.00 C ATOM 332 O GLY A 24 -1.607 10.063 16.283 1.00 0.00 O ATOM 0 H GLY A 24 -5.194 7.854 16.895 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.104 9.036 15.319 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.145 10.464 16.334 1.00 0.00 H new ATOM 336 N LYS A 25 -2.070 8.119 17.320 1.00 0.00 N ATOM 337 CA LYS A 25 -0.705 7.728 17.668 1.00 0.00 C ATOM 338 C LYS A 25 -0.736 6.204 17.487 1.00 0.00 C ATOM 339 O LYS A 25 -1.816 5.612 17.572 1.00 0.00 O ATOM 340 CB LYS A 25 -0.259 8.208 19.059 1.00 0.00 C ATOM 341 CG LYS A 25 -0.997 9.507 19.381 1.00 0.00 C ATOM 342 CD LYS A 25 -0.530 10.111 20.689 1.00 0.00 C ATOM 343 CE LYS A 25 -1.400 11.324 21.072 1.00 0.00 C ATOM 344 NZ LYS A 25 -2.850 11.019 21.153 1.00 0.00 N ATOM 0 H LYS A 25 -2.763 7.449 17.653 1.00 0.00 H new ATOM 0 HA LYS A 25 0.052 8.199 17.042 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.480 7.450 19.811 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.819 8.370 19.077 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.841 10.223 18.574 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.068 9.313 19.432 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.576 9.361 21.478 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.512 10.418 20.602 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.065 11.710 22.035 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.245 12.116 20.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.354 11.833 21.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.218 10.826 20.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.996 10.185 21.756 1.00 0.00 H new ATOM 358 N CYS A 26 0.409 5.597 17.180 1.00 0.00 N ATOM 359 CA CYS A 26 0.345 4.364 16.340 1.00 0.00 C ATOM 360 C CYS A 26 -0.288 3.326 17.301 1.00 0.00 C ATOM 361 O CYS A 26 0.173 3.219 18.435 1.00 0.00 O ATOM 362 CB CYS A 26 1.698 3.736 15.857 1.00 0.00 C ATOM 363 SG CYS A 26 1.713 2.977 14.224 1.00 0.00 S ATOM 0 H CYS A 26 1.340 5.898 17.468 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.179 4.622 15.419 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.459 4.517 15.874 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.999 2.981 16.584 1.00 0.00 H new HETATM 368 N NH2 A 27 -1.280 2.537 16.907 1.00 0.00 N TER 371 NH2 A 27