USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 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 180:sc= -0.123 USER MOD Single : A 7 SER OG : rot 95:sc= 0.00294 USER MOD Single : A 15 MET CE :methyl -140:sc= -0.27 (180deg=-2.43!) USER MOD Single : A 18 MET CE :methyl -173:sc=-0.00255 (180deg=-0.119) USER MOD Single : A 20 SER OG : rot 177:sc= -3.4! USER MOD Single : A 23 LYS NZ :NH3+ 146:sc= -0.559 (180deg=-0.853) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -10.886 1.323 16.696 1.00 0.00 N ATOM 15 CA CYS A 2 -10.232 -0.021 16.659 1.00 0.00 C ATOM 16 C CYS A 2 -10.131 -0.516 15.213 1.00 0.00 C ATOM 17 O CYS A 2 -10.914 -0.133 14.365 1.00 0.00 O ATOM 18 CB CYS A 2 -11.066 -1.013 17.481 1.00 0.00 C ATOM 19 SG CYS A 2 -12.719 -1.413 16.861 1.00 0.00 S ATOM 0 HA CYS A 2 -9.229 0.056 17.079 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.502 -1.942 17.564 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.171 -0.613 18.489 1.00 0.00 H new ATOM 24 N SER A 3 -9.160 -1.362 14.986 1.00 0.00 N ATOM 25 CA SER A 3 -8.928 -1.936 13.630 1.00 0.00 C ATOM 26 C SER A 3 -9.905 -3.112 13.416 1.00 0.00 C ATOM 27 O SER A 3 -9.658 -4.227 13.829 1.00 0.00 O ATOM 28 CB SER A 3 -7.441 -2.380 13.573 1.00 0.00 C ATOM 29 OG SER A 3 -6.751 -1.250 13.054 1.00 0.00 O ATOM 0 H SER A 3 -8.506 -1.685 15.699 1.00 0.00 H new ATOM 0 HA SER A 3 -9.112 -1.216 12.832 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.070 -2.652 14.561 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.312 -3.252 12.933 1.00 0.00 H new ATOM 0 HG SER A 3 -5.794 -1.452 12.989 1.00 0.00 H new ATOM 35 N GLY A 4 -11.012 -2.839 12.775 1.00 0.00 N ATOM 36 CA GLY A 4 -12.019 -3.906 12.516 1.00 0.00 C ATOM 37 C GLY A 4 -11.491 -4.883 11.453 1.00 0.00 C ATOM 38 O GLY A 4 -10.394 -4.723 10.955 1.00 0.00 O ATOM 0 H GLY A 4 -11.261 -1.916 12.418 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.237 -4.443 13.439 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.955 -3.460 12.179 1.00 0.00 H new ATOM 42 N ARG A 5 -12.290 -5.868 11.132 1.00 0.00 N ATOM 43 CA ARG A 5 -11.899 -6.897 10.117 1.00 0.00 C ATOM 44 C ARG A 5 -11.145 -6.348 8.892 1.00 0.00 C ATOM 45 O ARG A 5 -11.622 -5.459 8.215 1.00 0.00 O ATOM 46 CB ARG A 5 -13.189 -7.627 9.659 1.00 0.00 C ATOM 47 CG ARG A 5 -13.573 -8.691 10.714 1.00 0.00 C ATOM 48 CD ARG A 5 -14.991 -9.216 10.459 1.00 0.00 C ATOM 49 NE ARG A 5 -15.285 -10.255 11.498 1.00 0.00 N ATOM 50 CZ ARG A 5 -16.508 -10.579 11.837 1.00 0.00 C ATOM 51 NH1 ARG A 5 -17.541 -10.009 11.278 1.00 0.00 N ATOM 52 NH2 ARG A 5 -16.639 -11.496 12.755 1.00 0.00 N ATOM 0 H ARG A 5 -13.215 -6.006 11.538 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.191 -7.570 10.602 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.002 -6.911 9.534 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.029 -8.100 8.690 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.862 -9.517 10.681 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.513 -8.259 11.713 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.716 -8.404 10.515 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.067 -9.643 9.459 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.506 -10.726 11.957 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.404 -9.296 10.562 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.485 -10.277 11.558 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.811 -11.923 13.171 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.569 -11.786 13.057 1.00 0.00 H new ATOM 66 N ASP A 6 -9.980 -6.929 8.698 1.00 0.00 N ATOM 67 CA ASP A 6 -9.015 -6.616 7.581 1.00 0.00 C ATOM 68 C ASP A 6 -7.971 -5.528 7.888 1.00 0.00 C ATOM 69 O ASP A 6 -7.067 -5.338 7.098 1.00 0.00 O ATOM 70 CB ASP A 6 -9.797 -6.179 6.304 1.00 0.00 C ATOM 71 CG ASP A 6 -8.906 -6.304 5.053 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.642 -7.435 4.681 1.00 0.00 O ATOM 73 OD2 ASP A 6 -8.537 -5.259 4.539 1.00 0.00 O ATOM 0 H ASP A 6 -9.635 -7.663 9.317 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.464 -7.545 7.437 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.687 -6.797 6.187 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.137 -5.149 6.414 1.00 0.00 H new ATOM 78 N SER A 7 -8.112 -4.859 9.004 1.00 0.00 N ATOM 79 CA SER A 7 -7.138 -3.775 9.382 1.00 0.00 C ATOM 80 C SER A 7 -5.821 -4.315 9.976 1.00 0.00 C ATOM 81 O SER A 7 -5.782 -5.419 10.480 1.00 0.00 O ATOM 82 CB SER A 7 -7.835 -2.863 10.395 1.00 0.00 C ATOM 83 OG SER A 7 -8.890 -2.255 9.665 1.00 0.00 O ATOM 0 H SER A 7 -8.862 -5.014 9.677 1.00 0.00 H new ATOM 0 HA SER A 7 -6.856 -3.236 8.478 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.216 -3.432 11.243 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.148 -2.117 10.794 1.00 0.00 H new ATOM 0 HG SER A 7 -9.717 -2.764 9.800 1.00 0.00 H new ATOM 89 N ARG A 8 -4.786 -3.509 9.893 1.00 0.00 N ATOM 90 CA ARG A 8 -3.436 -3.891 10.426 1.00 0.00 C ATOM 91 C ARG A 8 -3.476 -4.133 11.946 1.00 0.00 C ATOM 92 O ARG A 8 -4.034 -3.351 12.690 1.00 0.00 O ATOM 93 CB ARG A 8 -2.435 -2.763 10.070 1.00 0.00 C ATOM 94 CG ARG A 8 -2.826 -1.423 10.737 1.00 0.00 C ATOM 95 CD ARG A 8 -1.932 -1.161 11.962 1.00 0.00 C ATOM 96 NE ARG A 8 -2.696 -0.254 12.872 1.00 0.00 N ATOM 97 CZ ARG A 8 -2.111 0.616 13.658 1.00 0.00 C ATOM 98 NH1 ARG A 8 -0.810 0.736 13.689 1.00 0.00 N ATOM 99 NH2 ARG A 8 -2.880 1.357 14.406 1.00 0.00 N ATOM 0 H ARG A 8 -4.822 -2.582 9.469 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.119 -4.828 9.969 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.433 -3.050 10.390 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.400 -2.635 8.988 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.723 -0.608 10.021 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.873 -1.451 11.040 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.685 -2.095 12.466 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.990 -0.702 11.661 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.714 -0.315 12.881 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.229 0.146 13.094 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.376 1.420 14.309 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.893 1.246 14.364 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.469 2.048 15.034 1.00 0.00 H new ATOM 113 N CYS A 9 -2.877 -5.228 12.340 1.00 0.00 N ATOM 114 CA CYS A 9 -2.816 -5.645 13.772 1.00 0.00 C ATOM 115 C CYS A 9 -1.688 -6.673 14.022 1.00 0.00 C ATOM 116 O CYS A 9 -0.990 -7.028 13.092 1.00 0.00 O ATOM 117 CB CYS A 9 -4.133 -6.256 14.054 1.00 0.00 C ATOM 118 SG CYS A 9 -4.862 -7.079 12.617 1.00 0.00 S ATOM 0 H CYS A 9 -2.411 -5.873 11.702 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.601 -4.794 14.419 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.025 -6.979 14.862 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.816 -5.483 14.407 1.00 0.00 H new ATOM 153 N VAL A 12 -3.893 -3.984 17.627 1.00 0.00 N ATOM 154 CA VAL A 12 -4.724 -2.847 17.136 1.00 0.00 C ATOM 155 C VAL A 12 -6.202 -3.159 16.920 1.00 0.00 C ATOM 156 O VAL A 12 -7.047 -2.313 17.143 1.00 0.00 O ATOM 157 CB VAL A 12 -4.154 -2.329 15.795 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.721 -0.917 15.491 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.610 -2.247 15.843 1.00 0.00 C ATOM 0 HA VAL A 12 -4.674 -2.106 17.933 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.448 -3.029 15.013 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.315 -0.558 14.545 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.808 -0.968 15.424 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.439 -0.232 16.290 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.235 -1.880 14.888 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.306 -1.566 16.638 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.199 -3.238 16.038 1.00 0.00 H new ATOM 169 N CYS A 13 -6.487 -4.358 16.488 1.00 0.00 N ATOM 170 CA CYS A 13 -7.911 -4.708 16.248 1.00 0.00 C ATOM 171 C CYS A 13 -8.909 -4.619 17.391 1.00 0.00 C ATOM 172 O CYS A 13 -8.585 -4.523 18.559 1.00 0.00 O ATOM 173 CB CYS A 13 -7.997 -6.109 15.693 1.00 0.00 C ATOM 174 SG CYS A 13 -6.915 -6.538 14.319 1.00 0.00 S ATOM 0 H CYS A 13 -5.809 -5.095 16.295 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.217 -3.915 15.566 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.795 -6.805 16.508 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.025 -6.280 15.375 1.00 0.00 H new ATOM 179 N CYS A 14 -10.127 -4.663 16.923 1.00 0.00 N ATOM 180 CA CYS A 14 -11.339 -4.600 17.774 1.00 0.00 C ATOM 181 C CYS A 14 -11.483 -5.861 18.630 1.00 0.00 C ATOM 182 O CYS A 14 -10.755 -6.821 18.461 1.00 0.00 O ATOM 183 CB CYS A 14 -12.533 -4.407 16.826 1.00 0.00 C ATOM 184 SG CYS A 14 -12.410 -3.018 15.674 1.00 0.00 S ATOM 0 H CYS A 14 -10.335 -4.745 15.928 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.279 -3.772 18.480 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.666 -5.322 16.249 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.433 -4.277 17.428 1.00 0.00 H new ATOM 189 N MET A 15 -12.428 -5.804 19.531 1.00 0.00 N ATOM 190 CA MET A 15 -12.695 -6.949 20.443 1.00 0.00 C ATOM 191 C MET A 15 -13.173 -8.183 19.667 1.00 0.00 C ATOM 192 O MET A 15 -14.255 -8.193 19.111 1.00 0.00 O ATOM 193 CB MET A 15 -13.757 -6.502 21.468 1.00 0.00 C ATOM 194 CG MET A 15 -13.106 -5.583 22.524 1.00 0.00 C ATOM 195 SD MET A 15 -13.694 -3.871 22.612 1.00 0.00 S ATOM 196 CE MET A 15 -12.598 -3.128 21.374 1.00 0.00 C ATOM 0 H MET A 15 -13.035 -4.997 19.674 1.00 0.00 H new ATOM 0 HA MET A 15 -11.775 -7.235 20.952 1.00 0.00 H new ATOM 0 HB2 MET A 15 -14.566 -5.975 20.962 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.198 -7.373 21.952 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.250 -6.040 23.503 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.032 -5.562 22.337 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.268 -2.149 21.721 1.00 0.00 H new ATOM 0 HE2 MET A 15 -11.731 -3.771 21.223 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.135 -3.017 20.432 1.00 0.00 H new ATOM 206 N GLY A 16 -12.326 -9.181 19.662 1.00 0.00 N ATOM 207 CA GLY A 16 -12.614 -10.465 18.961 1.00 0.00 C ATOM 208 C GLY A 16 -11.676 -10.620 17.762 1.00 0.00 C ATOM 209 O GLY A 16 -11.505 -11.708 17.256 1.00 0.00 O ATOM 0 H GLY A 16 -11.420 -9.156 20.130 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.484 -11.302 19.647 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.652 -10.484 18.628 1.00 0.00 H new ATOM 213 N LEU A 17 -11.090 -9.529 17.344 1.00 0.00 N ATOM 214 CA LEU A 17 -10.154 -9.546 16.186 1.00 0.00 C ATOM 215 C LEU A 17 -8.677 -9.572 16.620 1.00 0.00 C ATOM 216 O LEU A 17 -8.300 -8.943 17.590 1.00 0.00 O ATOM 217 CB LEU A 17 -10.397 -8.300 15.353 1.00 0.00 C ATOM 218 CG LEU A 17 -11.686 -8.366 14.516 1.00 0.00 C ATOM 219 CD1 LEU A 17 -11.947 -6.951 13.961 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.504 -9.320 13.327 1.00 0.00 C ATOM 0 H LEU A 17 -11.225 -8.610 17.766 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.344 -10.455 15.616 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.446 -7.434 16.013 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.548 -8.146 14.687 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.511 -8.721 15.134 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -12.856 -6.958 13.360 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.064 -6.251 14.789 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.105 -6.642 13.342 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.425 -9.356 12.745 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.689 -8.964 12.696 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.268 -10.319 13.695 1.00 0.00 H new ATOM 232 N MET A 18 -7.902 -10.312 15.868 1.00 0.00 N ATOM 233 CA MET A 18 -6.432 -10.460 16.116 1.00 0.00 C ATOM 234 C MET A 18 -5.810 -10.110 14.751 1.00 0.00 C ATOM 235 O MET A 18 -6.182 -9.101 14.193 1.00 0.00 O ATOM 236 CB MET A 18 -6.128 -11.926 16.550 1.00 0.00 C ATOM 237 CG MET A 18 -6.702 -12.939 15.545 1.00 0.00 C ATOM 238 SD MET A 18 -6.103 -14.645 15.637 1.00 0.00 S ATOM 239 CE MET A 18 -4.710 -14.470 14.492 1.00 0.00 C ATOM 0 H MET A 18 -8.240 -10.839 15.063 1.00 0.00 H new ATOM 0 HA MET A 18 -6.038 -9.828 16.912 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.050 -12.066 16.635 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.552 -12.110 17.537 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.785 -12.956 15.667 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.501 -12.566 14.541 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.268 -15.449 14.304 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.063 -14.044 13.552 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.960 -13.811 14.930 1.00 0.00 H new ATOM 249 N CYS A 19 -4.903 -10.900 14.232 1.00 0.00 N ATOM 250 CA CYS A 19 -4.298 -10.573 12.903 1.00 0.00 C ATOM 251 C CYS A 19 -3.709 -11.779 12.180 1.00 0.00 C ATOM 252 O CYS A 19 -2.812 -12.439 12.668 1.00 0.00 O ATOM 253 CB CYS A 19 -3.218 -9.516 13.103 1.00 0.00 C ATOM 254 SG CYS A 19 -3.307 -8.158 11.917 1.00 0.00 S ATOM 0 H CYS A 19 -4.556 -11.754 14.669 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.103 -10.204 12.267 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.299 -9.112 14.112 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.239 -9.990 13.027 1.00 0.00 H new ATOM 259 N SER A 20 -4.266 -12.008 11.017 1.00 0.00 N ATOM 260 CA SER A 20 -3.833 -13.133 10.148 1.00 0.00 C ATOM 261 C SER A 20 -2.751 -12.568 9.216 1.00 0.00 C ATOM 262 O SER A 20 -2.964 -12.419 8.029 1.00 0.00 O ATOM 263 CB SER A 20 -5.049 -13.657 9.338 1.00 0.00 C ATOM 264 OG SER A 20 -5.608 -14.669 10.163 1.00 0.00 O ATOM 0 H SER A 20 -5.022 -11.444 10.628 1.00 0.00 H new ATOM 0 HA SER A 20 -3.440 -13.969 10.726 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.768 -12.862 9.140 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.741 -14.056 8.371 1.00 0.00 H new ATOM 0 HG SER A 20 -6.420 -15.023 9.743 1.00 0.00 H new ATOM 270 N ARG A 21 -1.631 -12.274 9.837 1.00 0.00 N ATOM 271 CA ARG A 21 -0.391 -11.705 9.201 1.00 0.00 C ATOM 272 C ARG A 21 -0.412 -10.174 9.072 1.00 0.00 C ATOM 273 O ARG A 21 0.594 -9.596 8.707 1.00 0.00 O ATOM 274 CB ARG A 21 -0.157 -12.348 7.763 1.00 0.00 C ATOM 275 CG ARG A 21 -0.775 -11.525 6.578 1.00 0.00 C ATOM 276 CD ARG A 21 0.273 -10.594 5.920 1.00 0.00 C ATOM 277 NE ARG A 21 -0.214 -9.186 6.064 1.00 0.00 N ATOM 278 CZ ARG A 21 0.321 -8.194 5.398 1.00 0.00 C ATOM 279 NH1 ARG A 21 1.312 -8.401 4.572 1.00 0.00 N ATOM 280 NH2 ARG A 21 -0.171 -7.000 5.585 1.00 0.00 N ATOM 0 H ARG A 21 -1.521 -12.418 10.841 1.00 0.00 H new ATOM 0 HA ARG A 21 0.430 -11.960 9.872 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.915 -12.454 7.596 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.582 -13.352 7.753 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.175 -12.209 5.830 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.611 -10.930 6.945 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.245 -10.713 6.399 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.403 -10.848 4.868 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.987 -8.993 6.701 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.678 -9.344 4.440 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.720 -7.620 4.059 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.947 -6.864 6.233 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.220 -6.203 5.083 1.00 0.00 H new ATOM 294 N GLY A 22 -1.528 -9.553 9.375 1.00 0.00 N ATOM 295 CA GLY A 22 -1.599 -8.058 9.261 1.00 0.00 C ATOM 296 C GLY A 22 -2.988 -7.594 8.817 1.00 0.00 C ATOM 297 O GLY A 22 -3.137 -6.512 8.284 1.00 0.00 O ATOM 0 H GLY A 22 -2.384 -10.009 9.693 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.354 -7.607 10.222 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.853 -7.711 8.546 1.00 0.00 H new ATOM 301 N LYS A 23 -3.960 -8.437 9.050 1.00 0.00 N ATOM 302 CA LYS A 23 -5.375 -8.134 8.680 1.00 0.00 C ATOM 303 C LYS A 23 -6.218 -8.746 9.786 1.00 0.00 C ATOM 304 O LYS A 23 -6.072 -9.916 10.082 1.00 0.00 O ATOM 305 CB LYS A 23 -5.707 -8.781 7.328 1.00 0.00 C ATOM 306 CG LYS A 23 -5.008 -7.975 6.223 1.00 0.00 C ATOM 307 CD LYS A 23 -5.418 -8.503 4.836 1.00 0.00 C ATOM 308 CE LYS A 23 -5.046 -7.458 3.767 1.00 0.00 C ATOM 309 NZ LYS A 23 -5.947 -6.271 3.859 1.00 0.00 N ATOM 0 H LYS A 23 -3.828 -9.346 9.493 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.559 -7.064 8.581 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.372 -9.818 7.311 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.785 -8.791 7.166 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.271 -6.921 6.311 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.927 -8.045 6.341 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.914 -9.447 4.630 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.490 -8.701 4.811 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.010 -7.146 3.900 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.121 -7.902 2.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.416 -5.412 3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.743 -6.388 3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.311 -6.185 4.830 1.00 0.00 H new ATOM 323 N CYS A 24 -7.072 -7.947 10.367 1.00 0.00 N ATOM 324 CA CYS A 24 -7.932 -8.457 11.464 1.00 0.00 C ATOM 325 C CYS A 24 -8.872 -9.561 11.017 1.00 0.00 C ATOM 326 O CYS A 24 -9.493 -9.512 9.973 1.00 0.00 O ATOM 327 CB CYS A 24 -8.728 -7.285 12.038 1.00 0.00 C ATOM 328 SG CYS A 24 -7.780 -5.863 12.625 1.00 0.00 S ATOM 0 H CYS A 24 -7.209 -6.965 10.127 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.286 -8.898 12.223 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.421 -6.938 11.272 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.330 -7.657 12.867 1.00 0.00 H new ATOM 333 N VAL A 25 -8.919 -10.539 11.878 1.00 0.00 N ATOM 334 CA VAL A 25 -9.755 -11.741 11.683 1.00 0.00 C ATOM 335 C VAL A 25 -10.167 -12.241 13.071 1.00 0.00 C ATOM 336 O VAL A 25 -9.429 -12.102 14.024 1.00 0.00 O ATOM 337 CB VAL A 25 -8.930 -12.802 10.969 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.815 -12.507 9.459 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.512 -12.895 11.608 1.00 0.00 C ATOM 0 H VAL A 25 -8.384 -10.546 12.746 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.638 -11.520 11.084 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.441 -13.758 11.084 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.219 -13.285 8.981 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.810 -12.488 9.015 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.334 -11.540 9.313 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.929 -13.657 11.091 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.010 -11.932 11.520 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.604 -13.162 12.661 1.00 0.00 H new