USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 151 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 3 SER OG : rot -171:sc= -0.283 USER MOD Single : A 7 SER OG : rot 94:sc= 0.295 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -160:sc= -3.06! USER MOD Single : A 23 LYS NZ :NH3+ -123:sc= -1.3 (180deg=-5.03!) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -10.956 1.182 16.717 1.00 0.00 N ATOM 15 CA CYS A 2 -10.234 -0.127 16.679 1.00 0.00 C ATOM 16 C CYS A 2 -10.144 -0.636 15.234 1.00 0.00 C ATOM 17 O CYS A 2 -10.898 -0.216 14.377 1.00 0.00 O ATOM 18 CB CYS A 2 -10.996 -1.137 17.541 1.00 0.00 C ATOM 19 SG CYS A 2 -12.673 -1.567 17.009 1.00 0.00 S ATOM 0 HA CYS A 2 -9.223 0.000 17.066 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.409 -2.054 17.588 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.052 -0.743 18.556 1.00 0.00 H new ATOM 24 N SER A 3 -9.216 -1.532 15.017 1.00 0.00 N ATOM 25 CA SER A 3 -9.003 -2.121 13.667 1.00 0.00 C ATOM 26 C SER A 3 -10.011 -3.269 13.458 1.00 0.00 C ATOM 27 O SER A 3 -9.852 -4.350 13.984 1.00 0.00 O ATOM 28 CB SER A 3 -7.528 -2.606 13.616 1.00 0.00 C ATOM 29 OG SER A 3 -6.821 -1.547 12.991 1.00 0.00 O ATOM 0 H SER A 3 -8.585 -1.886 15.736 1.00 0.00 H new ATOM 0 HA SER A 3 -9.169 -1.403 12.864 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.142 -2.804 14.616 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.435 -3.532 13.049 1.00 0.00 H new ATOM 0 HG SER A 3 -5.906 -1.836 12.794 1.00 0.00 H new ATOM 35 N GLY A 4 -11.043 -3.007 12.696 1.00 0.00 N ATOM 36 CA GLY A 4 -12.072 -4.049 12.429 1.00 0.00 C ATOM 37 C GLY A 4 -11.535 -5.020 11.366 1.00 0.00 C ATOM 38 O GLY A 4 -10.398 -4.909 10.956 1.00 0.00 O ATOM 0 H GLY A 4 -11.215 -2.108 12.246 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.309 -4.588 13.346 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.996 -3.586 12.084 1.00 0.00 H new ATOM 42 N ARG A 5 -12.357 -5.941 10.936 1.00 0.00 N ATOM 43 CA ARG A 5 -11.935 -6.943 9.906 1.00 0.00 C ATOM 44 C ARG A 5 -11.052 -6.417 8.758 1.00 0.00 C ATOM 45 O ARG A 5 -11.411 -5.511 8.032 1.00 0.00 O ATOM 46 CB ARG A 5 -13.215 -7.588 9.319 1.00 0.00 C ATOM 47 CG ARG A 5 -13.682 -8.719 10.261 1.00 0.00 C ATOM 48 CD ARG A 5 -14.976 -9.342 9.728 1.00 0.00 C ATOM 49 NE ARG A 5 -15.368 -10.447 10.658 1.00 0.00 N ATOM 50 CZ ARG A 5 -16.488 -11.106 10.502 1.00 0.00 C ATOM 51 NH1 ARG A 5 -17.303 -10.812 9.522 1.00 0.00 N ATOM 52 NH2 ARG A 5 -16.762 -12.059 11.351 1.00 0.00 N ATOM 0 H ARG A 5 -13.319 -6.045 11.259 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.295 -7.654 10.428 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.999 -6.839 9.212 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.015 -7.985 8.324 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.907 -9.481 10.340 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.844 -8.325 11.264 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.766 -8.593 9.671 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.828 -9.726 8.719 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.749 -10.692 11.431 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.068 -10.063 8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.173 -11.332 9.409 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.111 -12.271 12.108 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.627 -12.592 11.258 1.00 0.00 H new ATOM 66 N ASP A 6 -9.906 -7.054 8.689 1.00 0.00 N ATOM 67 CA ASP A 6 -8.822 -6.794 7.681 1.00 0.00 C ATOM 68 C ASP A 6 -7.892 -5.610 7.976 1.00 0.00 C ATOM 69 O ASP A 6 -6.998 -5.329 7.202 1.00 0.00 O ATOM 70 CB ASP A 6 -9.460 -6.581 6.287 1.00 0.00 C ATOM 71 CG ASP A 6 -8.516 -7.140 5.207 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.571 -8.344 5.012 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.793 -6.338 4.638 1.00 0.00 O ATOM 0 H ASP A 6 -9.663 -7.799 9.341 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.188 -7.679 7.726 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.427 -7.082 6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.641 -5.520 6.115 1.00 0.00 H new ATOM 78 N SER A 7 -8.112 -4.945 9.076 1.00 0.00 N ATOM 79 CA SER A 7 -7.247 -3.773 9.439 1.00 0.00 C ATOM 80 C SER A 7 -5.908 -4.234 10.049 1.00 0.00 C ATOM 81 O SER A 7 -5.823 -5.319 10.588 1.00 0.00 O ATOM 82 CB SER A 7 -8.026 -2.919 10.432 1.00 0.00 C ATOM 83 OG SER A 7 -9.183 -2.535 9.706 1.00 0.00 O ATOM 0 H SER A 7 -8.853 -5.158 9.744 1.00 0.00 H new ATOM 0 HA SER A 7 -7.004 -3.197 8.546 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.284 -3.482 11.329 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.449 -2.052 10.755 1.00 0.00 H new ATOM 0 HG SER A 7 -9.912 -3.162 9.897 1.00 0.00 H new ATOM 89 N ARG A 8 -4.907 -3.390 9.939 1.00 0.00 N ATOM 90 CA ARG A 8 -3.541 -3.701 10.483 1.00 0.00 C ATOM 91 C ARG A 8 -3.583 -4.045 11.977 1.00 0.00 C ATOM 92 O ARG A 8 -4.169 -3.323 12.758 1.00 0.00 O ATOM 93 CB ARG A 8 -2.626 -2.485 10.263 1.00 0.00 C ATOM 94 CG ARG A 8 -2.119 -2.462 8.805 1.00 0.00 C ATOM 95 CD ARG A 8 -0.865 -3.361 8.647 1.00 0.00 C ATOM 96 NE ARG A 8 0.096 -2.673 7.727 1.00 0.00 N ATOM 97 CZ ARG A 8 -0.096 -2.640 6.431 1.00 0.00 C ATOM 98 NH1 ARG A 8 -1.140 -3.218 5.895 1.00 0.00 N ATOM 99 NH2 ARG A 8 0.784 -2.014 5.700 1.00 0.00 N ATOM 0 H ARG A 8 -4.980 -2.479 9.486 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.156 -4.573 9.954 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.170 -1.566 10.482 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.781 -2.527 10.950 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.907 -2.807 8.135 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.879 -1.439 8.514 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.401 -3.538 9.617 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.144 -4.335 8.245 1.00 0.00 H new ATOM 0 HE ARG A 8 0.921 -2.219 8.119 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.816 -3.701 6.487 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.279 -3.185 4.885 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.590 -1.570 6.140 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.666 -1.968 4.688 1.00 0.00 H new ATOM 113 N CYS A 9 -2.956 -5.148 12.307 1.00 0.00 N ATOM 114 CA CYS A 9 -2.897 -5.645 13.712 1.00 0.00 C ATOM 115 C CYS A 9 -1.744 -6.655 13.912 1.00 0.00 C ATOM 116 O CYS A 9 -1.054 -6.965 12.960 1.00 0.00 O ATOM 117 CB CYS A 9 -4.196 -6.306 13.955 1.00 0.00 C ATOM 118 SG CYS A 9 -4.860 -7.162 12.504 1.00 0.00 S ATOM 0 H CYS A 9 -2.468 -5.741 11.636 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.712 -4.824 14.405 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.082 -7.023 14.768 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.917 -5.559 14.287 1.00 0.00 H new ATOM 153 N VAL A 12 -3.882 -4.116 17.613 1.00 0.00 N ATOM 154 CA VAL A 12 -4.721 -2.974 17.144 1.00 0.00 C ATOM 155 C VAL A 12 -6.183 -3.330 16.893 1.00 0.00 C ATOM 156 O VAL A 12 -7.060 -2.502 17.051 1.00 0.00 O ATOM 157 CB VAL A 12 -4.131 -2.417 15.835 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.712 -1.010 15.545 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.591 -2.317 15.918 1.00 0.00 C ATOM 0 HA VAL A 12 -4.706 -2.241 17.950 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.399 -3.103 15.031 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.288 -0.625 14.617 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.796 -1.077 15.449 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.461 -0.337 16.365 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.201 -1.921 14.980 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.313 -1.653 16.736 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.171 -3.307 16.096 1.00 0.00 H new ATOM 169 N CYS A 13 -6.413 -4.554 16.499 1.00 0.00 N ATOM 170 CA CYS A 13 -7.810 -4.979 16.221 1.00 0.00 C ATOM 171 C CYS A 13 -8.832 -4.856 17.343 1.00 0.00 C ATOM 172 O CYS A 13 -8.528 -4.760 18.515 1.00 0.00 O ATOM 173 CB CYS A 13 -7.797 -6.414 15.752 1.00 0.00 C ATOM 174 SG CYS A 13 -6.956 -6.724 14.188 1.00 0.00 S ATOM 0 H CYS A 13 -5.700 -5.270 16.359 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.149 -4.265 15.471 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.325 -7.024 16.523 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.828 -6.756 15.662 1.00 0.00 H new ATOM 179 N CYS A 14 -10.044 -4.869 16.858 1.00 0.00 N ATOM 180 CA CYS A 14 -11.267 -4.766 17.690 1.00 0.00 C ATOM 181 C CYS A 14 -11.452 -6.019 18.555 1.00 0.00 C ATOM 182 O CYS A 14 -10.759 -7.003 18.383 1.00 0.00 O ATOM 183 CB CYS A 14 -12.435 -4.558 16.720 1.00 0.00 C ATOM 184 SG CYS A 14 -12.380 -3.070 15.694 1.00 0.00 S ATOM 0 H CYS A 14 -10.239 -4.952 15.860 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.203 -3.933 18.390 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.489 -5.424 16.061 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.359 -4.539 17.298 1.00 0.00 H new ATOM 189 N MET A 15 -12.392 -5.931 19.462 1.00 0.00 N ATOM 190 CA MET A 15 -12.688 -7.069 20.376 1.00 0.00 C ATOM 191 C MET A 15 -13.258 -8.256 19.586 1.00 0.00 C ATOM 192 O MET A 15 -14.379 -8.214 19.116 1.00 0.00 O ATOM 193 CB MET A 15 -13.697 -6.584 21.445 1.00 0.00 C ATOM 194 CG MET A 15 -13.818 -7.622 22.581 1.00 0.00 C ATOM 195 SD MET A 15 -15.437 -7.788 23.377 1.00 0.00 S ATOM 196 CE MET A 15 -16.174 -8.973 22.223 1.00 0.00 C ATOM 0 H MET A 15 -12.973 -5.106 19.608 1.00 0.00 H new ATOM 0 HA MET A 15 -11.773 -7.407 20.862 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.373 -5.626 21.852 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.672 -6.422 20.986 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.536 -8.596 22.181 1.00 0.00 H new ATOM 0 HG3 MET A 15 -13.087 -7.369 23.349 1.00 0.00 H new ATOM 0 HE1 MET A 15 -17.189 -9.209 22.542 1.00 0.00 H new ATOM 0 HE2 MET A 15 -16.199 -8.540 21.223 1.00 0.00 H new ATOM 0 HE3 MET A 15 -15.578 -9.885 22.208 1.00 0.00 H new ATOM 206 N GLY A 16 -12.445 -9.277 19.470 1.00 0.00 N ATOM 207 CA GLY A 16 -12.834 -10.514 18.733 1.00 0.00 C ATOM 208 C GLY A 16 -11.885 -10.704 17.551 1.00 0.00 C ATOM 209 O GLY A 16 -11.748 -11.798 17.049 1.00 0.00 O ATOM 0 H GLY A 16 -11.505 -9.302 19.866 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.788 -11.378 19.396 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.863 -10.436 18.382 1.00 0.00 H new ATOM 213 N LEU A 17 -11.253 -9.631 17.145 1.00 0.00 N ATOM 214 CA LEU A 17 -10.295 -9.653 16.003 1.00 0.00 C ATOM 215 C LEU A 17 -8.818 -9.630 16.462 1.00 0.00 C ATOM 216 O LEU A 17 -8.489 -9.010 17.455 1.00 0.00 O ATOM 217 CB LEU A 17 -10.582 -8.425 15.135 1.00 0.00 C ATOM 218 CG LEU A 17 -11.872 -8.560 14.292 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.305 -7.154 13.820 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.590 -9.407 13.041 1.00 0.00 C ATOM 0 H LEU A 17 -11.368 -8.713 17.574 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.434 -10.582 15.449 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.665 -7.547 15.776 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.737 -8.254 14.468 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.648 -9.030 14.897 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.214 -7.234 13.224 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.494 -6.521 14.687 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.512 -6.713 13.215 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.502 -9.499 12.451 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.817 -8.925 12.442 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.251 -10.398 13.342 1.00 0.00 H new ATOM 232 N MET A 18 -7.987 -10.317 15.712 1.00 0.00 N ATOM 233 CA MET A 18 -6.513 -10.400 15.996 1.00 0.00 C ATOM 234 C MET A 18 -5.846 -10.160 14.633 1.00 0.00 C ATOM 235 O MET A 18 -6.262 -9.236 13.972 1.00 0.00 O ATOM 236 CB MET A 18 -6.167 -11.806 16.570 1.00 0.00 C ATOM 237 CG MET A 18 -6.423 -12.953 15.572 1.00 0.00 C ATOM 238 SD MET A 18 -5.155 -14.243 15.514 1.00 0.00 S ATOM 239 CE MET A 18 -5.793 -15.270 16.861 1.00 0.00 C ATOM 0 H MET A 18 -8.279 -10.841 14.887 1.00 0.00 H new ATOM 0 HA MET A 18 -6.174 -9.676 16.737 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.119 -11.821 16.868 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.757 -11.978 17.470 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.377 -13.418 15.819 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.526 -12.526 14.575 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.146 -16.137 16.995 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.816 -14.688 17.782 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.801 -15.604 16.617 1.00 0.00 H new ATOM 249 N CYS A 19 -4.868 -10.926 14.207 1.00 0.00 N ATOM 250 CA CYS A 19 -4.265 -10.639 12.866 1.00 0.00 C ATOM 251 C CYS A 19 -3.677 -11.818 12.094 1.00 0.00 C ATOM 252 O CYS A 19 -2.855 -12.569 12.581 1.00 0.00 O ATOM 253 CB CYS A 19 -3.184 -9.579 13.044 1.00 0.00 C ATOM 254 SG CYS A 19 -3.278 -8.230 11.848 1.00 0.00 S ATOM 0 H CYS A 19 -4.470 -11.717 14.714 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.104 -10.313 12.252 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.257 -9.165 14.050 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.206 -10.054 12.965 1.00 0.00 H new ATOM 259 N SER A 20 -4.165 -11.905 10.883 1.00 0.00 N ATOM 260 CA SER A 20 -3.754 -12.951 9.918 1.00 0.00 C ATOM 261 C SER A 20 -2.650 -12.290 9.080 1.00 0.00 C ATOM 262 O SER A 20 -2.847 -11.956 7.929 1.00 0.00 O ATOM 263 CB SER A 20 -4.963 -13.344 9.038 1.00 0.00 C ATOM 264 OG SER A 20 -5.596 -14.411 9.728 1.00 0.00 O ATOM 0 H SER A 20 -4.864 -11.259 10.515 1.00 0.00 H new ATOM 0 HA SER A 20 -3.402 -13.864 10.398 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.643 -12.503 8.905 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.642 -13.654 8.044 1.00 0.00 H new ATOM 0 HG SER A 20 -6.161 -14.914 9.105 1.00 0.00 H new ATOM 270 N ARG A 21 -1.528 -12.125 9.738 1.00 0.00 N ATOM 271 CA ARG A 21 -0.278 -11.509 9.175 1.00 0.00 C ATOM 272 C ARG A 21 -0.327 -9.978 9.021 1.00 0.00 C ATOM 273 O ARG A 21 0.637 -9.403 8.553 1.00 0.00 O ATOM 274 CB ARG A 21 0.055 -12.179 7.775 1.00 0.00 C ATOM 275 CG ARG A 21 -0.522 -11.409 6.532 1.00 0.00 C ATOM 276 CD ARG A 21 0.603 -10.693 5.740 1.00 0.00 C ATOM 277 NE ARG A 21 0.928 -11.494 4.516 1.00 0.00 N ATOM 278 CZ ARG A 21 0.136 -11.515 3.470 1.00 0.00 C ATOM 279 NH1 ARG A 21 -0.975 -10.828 3.466 1.00 0.00 N ATOM 280 NH2 ARG A 21 0.494 -12.237 2.444 1.00 0.00 N ATOM 0 H ARG A 21 -1.422 -12.413 10.711 1.00 0.00 H new ATOM 0 HA ARG A 21 0.508 -11.704 9.905 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.137 -12.254 7.670 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.337 -13.196 7.771 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.042 -12.109 5.877 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.258 -10.677 6.865 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.284 -9.689 5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.490 -10.583 6.364 1.00 0.00 H new ATOM 0 HE ARG A 21 1.790 -12.039 4.495 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.232 -10.270 4.280 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.585 -10.850 2.649 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.367 -12.764 2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.099 -12.275 1.615 1.00 0.00 H new ATOM 294 N GLY A 22 -1.416 -9.357 9.410 1.00 0.00 N ATOM 295 CA GLY A 22 -1.502 -7.860 9.274 1.00 0.00 C ATOM 296 C GLY A 22 -2.881 -7.392 8.798 1.00 0.00 C ATOM 297 O GLY A 22 -3.023 -6.296 8.288 1.00 0.00 O ATOM 0 H GLY A 22 -2.238 -9.809 9.810 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.277 -7.398 10.235 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.743 -7.518 8.570 1.00 0.00 H new ATOM 301 N LYS A 23 -3.849 -8.250 8.984 1.00 0.00 N ATOM 302 CA LYS A 23 -5.261 -7.968 8.584 1.00 0.00 C ATOM 303 C LYS A 23 -6.113 -8.610 9.675 1.00 0.00 C ATOM 304 O LYS A 23 -5.881 -9.757 10.000 1.00 0.00 O ATOM 305 CB LYS A 23 -5.538 -8.622 7.225 1.00 0.00 C ATOM 306 CG LYS A 23 -4.927 -7.767 6.100 1.00 0.00 C ATOM 307 CD LYS A 23 -5.103 -8.486 4.738 1.00 0.00 C ATOM 308 CE LYS A 23 -3.897 -9.414 4.461 1.00 0.00 C ATOM 309 NZ LYS A 23 -2.770 -8.637 3.865 1.00 0.00 N ATOM 0 H LYS A 23 -3.714 -9.166 9.411 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.473 -6.903 8.485 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.115 -9.626 7.202 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.612 -8.725 7.073 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.409 -6.790 6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.869 -7.594 6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.025 -9.068 4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.195 -7.750 3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.572 -9.885 5.388 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.194 -10.215 3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.505 -9.055 2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.066 -7.650 3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.952 -8.663 4.507 1.00 0.00 H new ATOM 323 N CYS A 24 -7.062 -7.891 10.217 1.00 0.00 N ATOM 324 CA CYS A 24 -7.900 -8.497 11.287 1.00 0.00 C ATOM 325 C CYS A 24 -8.751 -9.655 10.793 1.00 0.00 C ATOM 326 O CYS A 24 -9.256 -9.667 9.688 1.00 0.00 O ATOM 327 CB CYS A 24 -8.811 -7.423 11.899 1.00 0.00 C ATOM 328 SG CYS A 24 -8.018 -5.979 12.641 1.00 0.00 S ATOM 0 H CYS A 24 -7.288 -6.928 9.969 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.216 -8.897 12.036 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.487 -7.072 11.120 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.425 -7.899 12.663 1.00 0.00 H new ATOM 333 N VAL A 25 -8.857 -10.601 11.682 1.00 0.00 N ATOM 334 CA VAL A 25 -9.633 -11.837 11.444 1.00 0.00 C ATOM 335 C VAL A 25 -10.156 -12.281 12.805 1.00 0.00 C ATOM 336 O VAL A 25 -9.498 -12.096 13.811 1.00 0.00 O ATOM 337 CB VAL A 25 -8.726 -12.923 10.868 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.529 -12.723 9.348 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.359 -12.956 11.595 1.00 0.00 C ATOM 0 H VAL A 25 -8.416 -10.560 12.601 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.444 -11.663 10.736 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.215 -13.884 11.029 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.880 -13.507 8.959 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.496 -12.770 8.847 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.072 -11.750 9.165 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.736 -13.739 11.163 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.863 -11.992 11.480 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.515 -13.160 12.654 1.00 0.00 H new