USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 166 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 NoAdj-H: A 1 ALA H1 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD Set 1.1: A 22 THR OG1 : rot -147:sc= 0.414 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -169:sc= 0 (180deg=-0.0454) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= 1.09 (180deg=0.723) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.439 -4.921 -7.110 1.00 3.25 N ATOM 2 CA ALA A 1 2.352 -4.003 -7.306 1.00 11.00 C ATOM 3 C ALA A 1 1.039 -4.752 -7.140 1.00 21.10 C ATOM 4 O ALA A 1 1.001 -5.985 -7.252 1.00 21.42 O ATOM 5 CB ALA A 1 2.433 -3.369 -8.681 1.00 60.22 C ATOM 0 H3 ALA A 1 4.331 -4.392 -7.036 1.00 3.25 H new ATOM 0 HA ALA A 1 2.411 -3.205 -6.566 1.00 11.00 H new ATOM 0 HB1 ALA A 1 1.602 -2.676 -8.812 1.00 60.22 H new ATOM 0 HB2 ALA A 1 3.374 -2.828 -8.777 1.00 60.22 H new ATOM 0 HB3 ALA A 1 2.381 -4.146 -9.444 1.00 60.22 H new ATOM 10 N GLY A 2 -0.010 -4.032 -6.866 1.00 31.22 N ATOM 11 CA GLY A 2 -1.306 -4.642 -6.638 1.00 12.10 C ATOM 12 C GLY A 2 -1.409 -5.076 -5.209 1.00 44.21 C ATOM 13 O GLY A 2 -1.424 -6.265 -4.904 1.00 50.50 O ATOM 0 H GLY A 2 -0.002 -3.015 -6.793 1.00 31.22 H new ATOM 0 HA2 GLY A 2 -2.100 -3.933 -6.872 1.00 12.10 H new ATOM 0 HA3 GLY A 2 -1.438 -5.498 -7.300 1.00 12.10 H new ATOM 17 N CYS A 3 -1.462 -4.116 -4.329 1.00 24.33 N ATOM 18 CA CYS A 3 -1.416 -4.383 -2.927 1.00 41.21 C ATOM 19 C CYS A 3 -2.714 -3.940 -2.230 1.00 61.22 C ATOM 20 O CYS A 3 -3.558 -3.296 -2.838 1.00 51.35 O ATOM 21 CB CYS A 3 -0.215 -3.658 -2.354 1.00 71.31 C ATOM 22 SG CYS A 3 1.376 -4.147 -3.079 1.00 42.31 S ATOM 0 H CYS A 3 -1.538 -3.127 -4.568 1.00 24.33 H new ATOM 0 HA CYS A 3 -1.322 -5.456 -2.757 1.00 41.21 H new ATOM 0 HB2 CYS A 3 -0.351 -2.586 -2.497 1.00 71.31 H new ATOM 0 HB3 CYS A 3 -0.179 -3.834 -1.279 1.00 71.31 H new ATOM 27 N ASP A 4 -2.859 -4.323 -0.983 1.00 10.24 N ATOM 28 CA ASP A 4 -4.002 -3.974 -0.147 1.00 35.01 C ATOM 29 C ASP A 4 -3.455 -3.650 1.258 1.00 54.21 C ATOM 30 O ASP A 4 -2.213 -3.617 1.437 1.00 74.23 O ATOM 31 CB ASP A 4 -4.991 -5.168 -0.104 1.00 21.35 C ATOM 32 CG ASP A 4 -6.298 -4.858 0.582 1.00 1.20 C ATOM 33 OD1 ASP A 4 -7.218 -4.291 -0.060 1.00 11.14 O ATOM 34 OD2 ASP A 4 -6.418 -5.137 1.772 1.00 33.13 O ATOM 0 H ASP A 4 -2.171 -4.902 -0.502 1.00 10.24 H new ATOM 0 HA ASP A 4 -4.542 -3.113 -0.541 1.00 35.01 H new ATOM 0 HB2 ASP A 4 -5.196 -5.493 -1.124 1.00 21.35 H new ATOM 0 HB3 ASP A 4 -4.513 -6.004 0.407 1.00 21.35 H new ATOM 39 N ASP A 5 -4.329 -3.470 2.251 1.00 11.21 N ATOM 40 CA ASP A 5 -3.919 -3.054 3.608 1.00 71.14 C ATOM 41 C ASP A 5 -3.366 -4.235 4.324 1.00 74.10 C ATOM 42 O ASP A 5 -2.465 -4.128 5.148 1.00 50.15 O ATOM 43 CB ASP A 5 -5.101 -2.458 4.439 1.00 71.51 C ATOM 44 CG ASP A 5 -6.050 -3.497 5.063 1.00 3.20 C ATOM 45 OD1 ASP A 5 -7.062 -3.892 4.425 1.00 42.11 O ATOM 46 OD2 ASP A 5 -5.815 -3.915 6.219 1.00 65.10 O ATOM 0 H ASP A 5 -5.334 -3.605 2.146 1.00 11.21 H new ATOM 0 HA ASP A 5 -3.170 -2.269 3.501 1.00 71.14 H new ATOM 0 HB2 ASP A 5 -4.689 -1.840 5.237 1.00 71.51 H new ATOM 0 HB3 ASP A 5 -5.682 -1.799 3.794 1.00 71.51 H new ATOM 51 N LYS A 6 -3.857 -5.377 3.922 1.00 41.35 N ATOM 52 CA LYS A 6 -3.521 -6.649 4.518 1.00 10.34 C ATOM 53 C LYS A 6 -2.133 -7.070 4.100 1.00 15.41 C ATOM 54 O LYS A 6 -1.569 -8.016 4.627 1.00 53.10 O ATOM 55 CB LYS A 6 -4.540 -7.659 4.064 1.00 31.32 C ATOM 56 CG LYS A 6 -5.936 -7.118 4.214 1.00 35.43 C ATOM 57 CD LYS A 6 -6.977 -8.084 3.787 1.00 71.34 C ATOM 58 CE LYS A 6 -8.215 -7.336 3.311 1.00 53.32 C ATOM 59 NZ LYS A 6 -8.616 -6.248 4.233 1.00 45.24 N ATOM 0 H LYS A 6 -4.520 -5.454 3.150 1.00 41.35 H new ATOM 0 HA LYS A 6 -3.532 -6.573 5.605 1.00 10.34 H new ATOM 0 HB2 LYS A 6 -4.358 -7.922 3.022 1.00 31.32 H new ATOM 0 HB3 LYS A 6 -4.436 -8.574 4.647 1.00 31.32 H new ATOM 0 HG2 LYS A 6 -6.105 -6.846 5.256 1.00 35.43 H new ATOM 0 HG3 LYS A 6 -6.032 -6.205 3.627 1.00 35.43 H new ATOM 0 HD2 LYS A 6 -6.593 -8.715 2.986 1.00 71.34 H new ATOM 0 HD3 LYS A 6 -7.236 -8.743 4.616 1.00 71.34 H new ATOM 0 HE2 LYS A 6 -8.024 -6.917 2.323 1.00 53.32 H new ATOM 0 HE3 LYS A 6 -9.041 -8.039 3.205 1.00 53.32 H new ATOM 0 HZ1 LYS A 6 -9.596 -5.966 4.031 1.00 45.24 H new ATOM 0 HZ2 LYS A 6 -8.547 -6.582 5.215 1.00 45.24 H new ATOM 0 HZ3 LYS A 6 -7.986 -5.431 4.101 1.00 45.24 H new ATOM 73 N CYS A 7 -1.600 -6.347 3.142 1.00 63.21 N ATOM 74 CA CYS A 7 -0.282 -6.589 2.644 1.00 55.21 C ATOM 75 C CYS A 7 0.714 -6.008 3.624 1.00 54.44 C ATOM 76 O CYS A 7 1.807 -6.534 3.808 1.00 75.44 O ATOM 77 CB CYS A 7 -0.105 -5.875 1.309 1.00 40.21 C ATOM 78 SG CYS A 7 0.872 -6.775 0.123 1.00 43.34 S ATOM 0 H CYS A 7 -2.080 -5.570 2.688 1.00 63.21 H new ATOM 0 HA CYS A 7 -0.127 -7.661 2.518 1.00 55.21 H new ATOM 0 HB2 CYS A 7 -1.088 -5.681 0.880 1.00 40.21 H new ATOM 0 HB3 CYS A 7 0.362 -4.906 1.487 1.00 40.21 H new ATOM 83 N GLY A 8 0.334 -4.901 4.245 1.00 61.45 N ATOM 84 CA GLY A 8 1.258 -4.200 5.103 1.00 53.10 C ATOM 85 C GLY A 8 1.837 -3.035 4.353 1.00 31.02 C ATOM 86 O GLY A 8 2.718 -2.323 4.834 1.00 53.21 O ATOM 0 H GLY A 8 -0.592 -4.480 4.169 1.00 61.45 H new ATOM 0 HA2 GLY A 8 0.748 -3.853 6.001 1.00 53.10 H new ATOM 0 HA3 GLY A 8 2.053 -4.871 5.427 1.00 53.10 H new ATOM 90 N CYS A 9 1.347 -2.888 3.142 1.00 24.32 N ATOM 91 CA CYS A 9 1.673 -1.820 2.281 1.00 62.22 C ATOM 92 C CYS A 9 0.593 -0.753 2.377 1.00 2.43 C ATOM 93 O CYS A 9 -0.433 -0.970 3.010 1.00 51.51 O ATOM 94 CB CYS A 9 1.722 -2.317 0.865 1.00 40.22 C ATOM 95 SG CYS A 9 3.222 -3.153 0.337 1.00 0.23 S ATOM 0 H CYS A 9 0.685 -3.547 2.732 1.00 24.32 H new ATOM 0 HA CYS A 9 2.640 -1.408 2.568 1.00 62.22 H new ATOM 0 HB2 CYS A 9 0.885 -3.000 0.718 1.00 40.22 H new ATOM 0 HB3 CYS A 9 1.559 -1.466 0.203 1.00 40.22 H new ATOM 100 N ALA A 10 0.832 0.364 1.724 1.00 21.33 N ATOM 101 CA ALA A 10 -0.109 1.459 1.663 1.00 41.50 C ATOM 102 C ALA A 10 -1.264 1.093 0.753 1.00 55.34 C ATOM 103 O ALA A 10 -1.160 0.124 -0.035 1.00 52.33 O ATOM 104 CB ALA A 10 0.598 2.698 1.150 1.00 42.00 C ATOM 0 H ALA A 10 1.698 0.538 1.214 1.00 21.33 H new ATOM 0 HA ALA A 10 -0.504 1.661 2.659 1.00 41.50 H new ATOM 0 HB1 ALA A 10 -0.109 3.527 1.102 1.00 42.00 H new ATOM 0 HB2 ALA A 10 1.415 2.956 1.824 1.00 42.00 H new ATOM 0 HB3 ALA A 10 0.997 2.503 0.154 1.00 42.00 H new ATOM 110 N VAL A 11 -2.346 1.836 0.852 1.00 74.13 N ATOM 111 CA VAL A 11 -3.538 1.589 0.062 1.00 75.31 C ATOM 112 C VAL A 11 -4.083 2.926 -0.450 1.00 74.30 C ATOM 113 O VAL A 11 -4.618 3.720 0.337 1.00 31.42 O ATOM 114 CB VAL A 11 -4.650 0.900 0.897 1.00 21.50 C ATOM 115 CG1 VAL A 11 -5.838 0.518 0.020 1.00 63.35 C ATOM 116 CG2 VAL A 11 -4.119 -0.311 1.628 1.00 51.35 C ATOM 0 H VAL A 11 -2.426 2.632 1.485 1.00 74.13 H new ATOM 0 HA VAL A 11 -3.262 0.930 -0.761 1.00 75.31 H new ATOM 0 HB VAL A 11 -4.992 1.619 1.641 1.00 21.50 H new ATOM 0 HG11 VAL A 11 -6.602 0.037 0.631 1.00 63.35 H new ATOM 0 HG12 VAL A 11 -6.253 1.414 -0.441 1.00 63.35 H new ATOM 0 HG13 VAL A 11 -5.509 -0.171 -0.758 1.00 63.35 H new ATOM 0 HG21 VAL A 11 -4.923 -0.770 2.203 1.00 51.35 H new ATOM 0 HG22 VAL A 11 -3.732 -1.031 0.907 1.00 51.35 H new ATOM 0 HG23 VAL A 11 -3.318 -0.007 2.302 1.00 51.35 H new ATOM 126 N PRO A 12 -3.962 3.213 -1.749 1.00 33.20 N ATOM 127 CA PRO A 12 -3.337 2.323 -2.729 1.00 71.30 C ATOM 128 C PRO A 12 -1.829 2.363 -2.595 1.00 40.30 C ATOM 129 O PRO A 12 -1.263 3.380 -2.180 1.00 73.41 O ATOM 130 CB PRO A 12 -3.756 2.920 -4.084 1.00 63.41 C ATOM 131 CG PRO A 12 -4.742 3.992 -3.758 1.00 43.13 C ATOM 132 CD PRO A 12 -4.421 4.439 -2.372 1.00 64.44 C ATOM 0 HA PRO A 12 -3.639 1.283 -2.604 1.00 71.30 H new ATOM 0 HB2 PRO A 12 -2.896 3.326 -4.617 1.00 63.41 H new ATOM 0 HB3 PRO A 12 -4.200 2.160 -4.727 1.00 63.41 H new ATOM 0 HG2 PRO A 12 -4.665 4.820 -4.463 1.00 43.13 H new ATOM 0 HG3 PRO A 12 -5.763 3.615 -3.820 1.00 43.13 H new ATOM 0 HD2 PRO A 12 -3.653 5.212 -2.362 1.00 64.44 H new ATOM 0 HD3 PRO A 12 -5.294 4.850 -1.865 1.00 64.44 H new ATOM 140 N CYS A 13 -1.182 1.289 -2.913 1.00 21.44 N ATOM 141 CA CYS A 13 0.225 1.234 -2.763 1.00 34.45 C ATOM 142 C CYS A 13 0.900 1.943 -3.948 1.00 24.03 C ATOM 143 O CYS A 13 0.776 1.505 -5.088 1.00 1.24 O ATOM 144 CB CYS A 13 0.682 -0.204 -2.589 1.00 34.03 C ATOM 145 SG CYS A 13 2.409 -0.345 -2.206 1.00 2.41 S ATOM 0 H CYS A 13 -1.612 0.439 -3.279 1.00 21.44 H new ATOM 0 HA CYS A 13 0.526 1.764 -1.859 1.00 34.45 H new ATOM 0 HB2 CYS A 13 0.100 -0.670 -1.793 1.00 34.03 H new ATOM 0 HB3 CYS A 13 0.472 -0.759 -3.504 1.00 34.03 H new ATOM 150 N PRO A 14 1.673 3.013 -3.666 1.00 51.42 N ATOM 151 CA PRO A 14 2.182 3.936 -4.700 1.00 74.01 C ATOM 152 C PRO A 14 3.493 3.495 -5.345 1.00 65.44 C ATOM 153 O PRO A 14 4.039 4.191 -6.215 1.00 74.21 O ATOM 154 CB PRO A 14 2.405 5.208 -3.891 1.00 11.40 C ATOM 155 CG PRO A 14 2.863 4.716 -2.551 1.00 21.32 C ATOM 156 CD PRO A 14 2.148 3.405 -2.310 1.00 44.52 C ATOM 0 HA PRO A 14 1.494 4.019 -5.542 1.00 74.01 H new ATOM 0 HB2 PRO A 14 3.153 5.850 -4.356 1.00 11.40 H new ATOM 0 HB3 PRO A 14 1.489 5.793 -3.809 1.00 11.40 H new ATOM 0 HG2 PRO A 14 3.944 4.577 -2.537 1.00 21.32 H new ATOM 0 HG3 PRO A 14 2.624 5.438 -1.770 1.00 21.32 H new ATOM 0 HD2 PRO A 14 2.816 2.655 -1.887 1.00 44.52 H new ATOM 0 HD3 PRO A 14 1.319 3.523 -1.613 1.00 44.52 H new ATOM 164 N GLY A 15 3.987 2.367 -4.922 1.00 3.42 N ATOM 165 CA GLY A 15 5.249 1.890 -5.416 1.00 71.51 C ATOM 166 C GLY A 15 6.379 2.491 -4.618 1.00 51.34 C ATOM 167 O GLY A 15 6.164 2.904 -3.462 1.00 62.13 O ATOM 0 H GLY A 15 3.537 1.760 -4.237 1.00 3.42 H new ATOM 0 HA2 GLY A 15 5.286 0.803 -5.351 1.00 71.51 H new ATOM 0 HA3 GLY A 15 5.358 2.151 -6.469 1.00 71.51 H new ATOM 171 N GLY A 16 7.556 2.549 -5.211 1.00 65.24 N ATOM 172 CA GLY A 16 8.719 3.129 -4.562 1.00 63.33 C ATOM 173 C GLY A 16 9.047 2.499 -3.217 1.00 50.13 C ATOM 174 O GLY A 16 8.968 1.259 -3.047 1.00 11.22 O ATOM 0 H GLY A 16 7.734 2.198 -6.152 1.00 65.24 H new ATOM 0 HA2 GLY A 16 9.581 3.026 -5.221 1.00 63.33 H new ATOM 0 HA3 GLY A 16 8.551 4.197 -4.422 1.00 63.33 H new ATOM 178 N THR A 17 9.361 3.345 -2.249 1.00 21.04 N ATOM 179 CA THR A 17 9.726 2.900 -0.924 1.00 12.34 C ATOM 180 C THR A 17 8.454 2.559 -0.137 1.00 71.15 C ATOM 181 O THR A 17 8.471 1.738 0.794 1.00 2.41 O ATOM 182 CB THR A 17 10.532 4.003 -0.196 1.00 50.14 C ATOM 183 OG1 THR A 17 11.529 4.537 -1.105 1.00 0.24 O ATOM 184 CG2 THR A 17 11.249 3.429 1.017 1.00 22.33 C ATOM 0 H THR A 17 9.368 4.358 -2.365 1.00 21.04 H new ATOM 0 HA THR A 17 10.351 2.010 -0.998 1.00 12.34 H new ATOM 0 HB THR A 17 9.843 4.783 0.128 1.00 50.14 H new ATOM 0 HG1 THR A 17 12.043 5.238 -0.652 1.00 0.24 H new ATOM 0 HG21 THR A 17 11.810 4.219 1.516 1.00 22.33 H new ATOM 0 HG22 THR A 17 10.517 3.012 1.709 1.00 22.33 H new ATOM 0 HG23 THR A 17 11.934 2.644 0.697 1.00 22.33 H new ATOM 192 N GLY A 18 7.343 3.162 -0.560 1.00 3.41 N ATOM 193 CA GLY A 18 6.054 2.921 0.049 1.00 32.31 C ATOM 194 C GLY A 18 5.585 1.506 -0.206 1.00 35.33 C ATOM 195 O GLY A 18 4.716 0.957 0.507 1.00 75.42 O ATOM 0 H GLY A 18 7.321 3.828 -1.333 1.00 3.41 H new ATOM 0 HA2 GLY A 18 6.117 3.098 1.123 1.00 32.31 H new ATOM 0 HA3 GLY A 18 5.324 3.626 -0.348 1.00 32.31 H new ATOM 199 N CYS A 19 6.140 0.884 -1.214 1.00 31.23 N ATOM 200 CA CYS A 19 5.815 -0.455 -1.462 1.00 42.20 C ATOM 201 C CYS A 19 6.704 -1.352 -0.659 1.00 61.44 C ATOM 202 O CYS A 19 7.840 -1.588 -1.028 1.00 13.33 O ATOM 203 CB CYS A 19 5.902 -0.858 -2.940 1.00 55.23 C ATOM 204 SG CYS A 19 5.325 -2.565 -3.216 1.00 0.01 S ATOM 0 H CYS A 19 6.812 1.298 -1.860 1.00 31.23 H new ATOM 0 HA CYS A 19 4.772 -0.567 -1.167 1.00 42.20 H new ATOM 0 HB2 CYS A 19 5.304 -0.172 -3.539 1.00 55.23 H new ATOM 0 HB3 CYS A 19 6.933 -0.764 -3.282 1.00 55.23 H new ATOM 209 N ARG A 20 6.193 -1.839 0.452 1.00 33.20 N ATOM 210 CA ARG A 20 6.870 -2.888 1.205 1.00 2.41 C ATOM 211 C ARG A 20 6.731 -4.210 0.455 1.00 60.33 C ATOM 212 O ARG A 20 5.951 -5.058 0.800 1.00 54.42 O ATOM 213 CB ARG A 20 6.384 -3.021 2.670 1.00 1.05 C ATOM 214 CG ARG A 20 6.852 -1.918 3.617 1.00 2.22 C ATOM 215 CD ARG A 20 6.201 -0.579 3.334 1.00 73.21 C ATOM 216 NE ARG A 20 6.784 0.483 4.158 1.00 2.21 N ATOM 217 CZ ARG A 20 6.450 1.781 4.111 1.00 11.12 C ATOM 218 NH1 ARG A 20 5.482 2.209 3.315 1.00 12.43 N ATOM 219 NH2 ARG A 20 7.077 2.643 4.881 1.00 53.14 N ATOM 0 H ARG A 20 5.311 -1.529 0.859 1.00 33.20 H new ATOM 0 HA ARG A 20 7.920 -2.607 1.280 1.00 2.41 H new ATOM 0 HB2 ARG A 20 5.294 -3.041 2.673 1.00 1.05 H new ATOM 0 HB3 ARG A 20 6.722 -3.981 3.062 1.00 1.05 H new ATOM 0 HG2 ARG A 20 6.634 -2.212 4.644 1.00 2.22 H new ATOM 0 HG3 ARG A 20 7.934 -1.814 3.538 1.00 2.22 H new ATOM 0 HD2 ARG A 20 6.320 -0.330 2.279 1.00 73.21 H new ATOM 0 HD3 ARG A 20 5.130 -0.645 3.527 1.00 73.21 H new ATOM 0 HE ARG A 20 7.506 0.212 4.825 1.00 2.21 H new ATOM 0 HH11 ARG A 20 4.977 1.548 2.725 1.00 12.43 H new ATOM 0 HH12 ARG A 20 5.241 3.200 3.292 1.00 12.43 H new ATOM 0 HH21 ARG A 20 7.814 2.323 5.510 1.00 53.14 H new ATOM 0 HH22 ARG A 20 6.827 3.631 4.849 1.00 53.14 H new ATOM 233 N CYS A 21 7.321 -4.210 -0.687 1.00 52.14 N ATOM 234 CA CYS A 21 7.419 -5.330 -1.585 1.00 3.33 C ATOM 235 C CYS A 21 8.651 -5.199 -2.490 1.00 71.43 C ATOM 236 O CYS A 21 9.182 -6.202 -2.935 1.00 12.34 O ATOM 237 CB CYS A 21 6.166 -5.482 -2.447 1.00 60.01 C ATOM 238 SG CYS A 21 4.872 -6.543 -1.792 1.00 71.34 S ATOM 0 H CYS A 21 7.782 -3.377 -1.053 1.00 52.14 H new ATOM 0 HA CYS A 21 7.518 -6.222 -0.967 1.00 3.33 H new ATOM 0 HB2 CYS A 21 5.744 -4.491 -2.614 1.00 60.01 H new ATOM 0 HB3 CYS A 21 6.466 -5.869 -3.421 1.00 60.01 H new ATOM 243 N THR A 22 9.130 -3.968 -2.706 1.00 24.05 N ATOM 244 CA THR A 22 10.232 -3.729 -3.624 1.00 32.21 C ATOM 245 C THR A 22 11.546 -4.301 -3.094 1.00 34.52 C ATOM 246 O THR A 22 12.257 -5.027 -3.794 1.00 23.11 O ATOM 247 CB THR A 22 10.370 -2.218 -3.934 1.00 70.45 C ATOM 248 OG1 THR A 22 10.281 -1.451 -2.709 1.00 32.31 O ATOM 249 CG2 THR A 22 9.290 -1.759 -4.903 1.00 53.24 C ATOM 0 H THR A 22 8.767 -3.128 -2.255 1.00 24.05 H new ATOM 0 HA THR A 22 10.004 -4.251 -4.553 1.00 32.21 H new ATOM 0 HB THR A 22 11.343 -2.055 -4.397 1.00 70.45 H new ATOM 0 HG1 THR A 22 9.849 -0.591 -2.892 1.00 32.31 H new ATOM 0 HG21 THR A 22 9.410 -0.694 -5.104 1.00 53.24 H new ATOM 0 HG22 THR A 22 9.377 -2.316 -5.836 1.00 53.24 H new ATOM 0 HG23 THR A 22 8.308 -1.937 -4.465 1.00 53.24 H new ATOM 257 N SER A 23 11.858 -3.984 -1.872 1.00 41.25 N ATOM 258 CA SER A 23 13.041 -4.489 -1.234 1.00 25.12 C ATOM 259 C SER A 23 12.703 -5.806 -0.531 1.00 64.54 C ATOM 260 O SER A 23 13.566 -6.667 -0.337 1.00 20.52 O ATOM 261 CB SER A 23 13.532 -3.465 -0.223 1.00 24.20 C ATOM 262 OG SER A 23 13.531 -2.160 -0.796 1.00 75.21 O ATOM 0 H SER A 23 11.298 -3.365 -1.286 1.00 41.25 H new ATOM 0 HA SER A 23 13.824 -4.668 -1.971 1.00 25.12 H new ATOM 0 HB2 SER A 23 12.893 -3.482 0.660 1.00 24.20 H new ATOM 0 HB3 SER A 23 14.538 -3.724 0.106 1.00 24.20 H new ATOM 0 HG SER A 23 13.848 -1.511 -0.133 1.00 75.21 H new ATOM 268 N ALA A 24 11.428 -5.956 -0.169 1.00 70.01 N ATOM 269 CA ALA A 24 10.949 -7.140 0.520 1.00 31.32 C ATOM 270 C ALA A 24 11.052 -8.372 -0.370 1.00 54.23 C ATOM 271 O ALA A 24 11.457 -9.441 0.086 1.00 15.21 O ATOM 272 CB ALA A 24 9.529 -6.947 1.017 1.00 12.42 C ATOM 0 H ALA A 24 10.706 -5.258 -0.348 1.00 70.01 H new ATOM 0 HA ALA A 24 11.588 -7.300 1.388 1.00 31.32 H new ATOM 0 HB1 ALA A 24 9.197 -7.850 1.529 1.00 12.42 H new ATOM 0 HB2 ALA A 24 9.497 -6.105 1.709 1.00 12.42 H new ATOM 0 HB3 ALA A 24 8.871 -6.747 0.171 1.00 12.42 H new ATOM 278 N ARG A 25 10.682 -8.228 -1.624 1.00 51.31 N ATOM 279 CA ARG A 25 10.817 -9.311 -2.576 1.00 15.10 C ATOM 280 C ARG A 25 12.156 -9.202 -3.237 1.00 61.00 C ATOM 281 O ARG A 25 12.371 -8.337 -4.086 1.00 32.51 O ATOM 282 CB ARG A 25 9.713 -9.313 -3.649 1.00 11.52 C ATOM 283 CG ARG A 25 8.366 -9.887 -3.236 1.00 64.30 C ATOM 284 CD ARG A 25 7.730 -9.151 -2.089 1.00 3.52 C ATOM 285 NE ARG A 25 6.420 -9.709 -1.767 1.00 42.41 N ATOM 286 CZ ARG A 25 5.858 -9.729 -0.554 1.00 12.42 C ATOM 287 NH1 ARG A 25 6.538 -9.331 0.519 1.00 30.11 N ATOM 288 NH2 ARG A 25 4.634 -10.179 -0.412 1.00 20.25 N ATOM 0 H ARG A 25 10.285 -7.371 -2.009 1.00 51.31 H new ATOM 0 HA ARG A 25 10.721 -10.247 -2.026 1.00 15.10 H new ATOM 0 HB2 ARG A 25 9.559 -8.287 -3.982 1.00 11.52 H new ATOM 0 HB3 ARG A 25 10.074 -9.876 -4.509 1.00 11.52 H new ATOM 0 HG2 ARG A 25 7.691 -9.864 -4.092 1.00 64.30 H new ATOM 0 HG3 ARG A 25 8.494 -10.934 -2.960 1.00 64.30 H new ATOM 0 HD2 ARG A 25 8.377 -9.207 -1.214 1.00 3.52 H new ATOM 0 HD3 ARG A 25 7.627 -8.096 -2.343 1.00 3.52 H new ATOM 0 HE ARG A 25 5.887 -10.119 -2.534 1.00 42.41 H new ATOM 0 HH11 ARG A 25 7.500 -9.006 0.422 1.00 30.11 H new ATOM 0 HH12 ARG A 25 6.097 -9.351 1.439 1.00 30.11 H new ATOM 0 HH21 ARG A 25 4.115 -10.512 -1.225 1.00 20.25 H new ATOM 0 HH22 ARG A 25 4.201 -10.196 0.511 1.00 20.25 H new ATOM 302 N SER A 26 13.057 -10.029 -2.839 1.00 44.13 N ATOM 303 CA SER A 26 14.369 -9.996 -3.372 1.00 12.13 C ATOM 304 C SER A 26 14.452 -10.881 -4.614 1.00 3.33 C ATOM 305 O SER A 26 14.146 -12.078 -4.560 1.00 73.02 O ATOM 306 CB SER A 26 15.345 -10.442 -2.296 1.00 25.33 C ATOM 307 OG SER A 26 15.132 -9.680 -1.106 1.00 4.20 O ATOM 0 H SER A 26 12.903 -10.749 -2.133 1.00 44.13 H new ATOM 0 HA SER A 26 14.629 -8.983 -3.679 1.00 12.13 H new ATOM 0 HB2 SER A 26 15.212 -11.504 -2.088 1.00 25.33 H new ATOM 0 HB3 SER A 26 16.370 -10.312 -2.644 1.00 25.33 H new ATOM 0 HG SER A 26 15.762 -9.971 -0.414 1.00 4.20 H new ATOM 313 N GLY A 27 14.802 -10.288 -5.731 1.00 25.21 N ATOM 314 CA GLY A 27 14.945 -11.044 -6.946 1.00 2.11 C ATOM 315 C GLY A 27 14.230 -10.407 -8.110 1.00 62.52 C ATOM 316 O GLY A 27 13.516 -11.089 -8.850 1.00 44.21 O ATOM 0 H GLY A 27 14.991 -9.290 -5.821 1.00 25.21 H new ATOM 0 HA2 GLY A 27 16.004 -11.144 -7.185 1.00 2.11 H new ATOM 0 HA3 GLY A 27 14.556 -12.051 -6.792 1.00 2.11 H new ATOM 320 N GLY A 28 14.402 -9.101 -8.257 1.00 34.30 N ATOM 321 CA GLY A 28 13.823 -8.365 -9.367 1.00 12.44 C ATOM 322 C GLY A 28 12.313 -8.328 -9.343 1.00 72.51 C ATOM 323 O GLY A 28 11.665 -8.612 -10.357 1.00 63.31 O ATOM 0 H GLY A 28 14.944 -8.526 -7.612 1.00 34.30 H new ATOM 0 HA2 GLY A 28 14.204 -7.344 -9.354 1.00 12.44 H new ATOM 0 HA3 GLY A 28 14.153 -8.816 -10.303 1.00 12.44 H new ATOM 327 N ALA A 29 11.750 -7.993 -8.208 1.00 1.34 N ATOM 328 CA ALA A 29 10.312 -7.921 -8.063 1.00 5.35 C ATOM 329 C ALA A 29 9.934 -6.623 -7.383 1.00 74.05 C ATOM 330 O ALA A 29 10.700 -6.109 -6.566 1.00 5.33 O ATOM 331 CB ALA A 29 9.799 -9.113 -7.276 1.00 32.44 C ATOM 0 H ALA A 29 12.270 -7.763 -7.361 1.00 1.34 H new ATOM 0 HA ALA A 29 9.850 -7.947 -9.050 1.00 5.35 H new ATOM 0 HB1 ALA A 29 8.716 -9.044 -7.176 1.00 32.44 H new ATOM 0 HB2 ALA A 29 10.057 -10.033 -7.800 1.00 32.44 H new ATOM 0 HB3 ALA A 29 10.255 -9.119 -6.286 1.00 32.44 H new ATOM 337 N ALA A 30 8.796 -6.075 -7.747 1.00 53.34 N ATOM 338 CA ALA A 30 8.323 -4.820 -7.178 1.00 24.02 C ATOM 339 C ALA A 30 7.132 -5.054 -6.259 1.00 25.04 C ATOM 340 O ALA A 30 7.055 -4.487 -5.174 1.00 52.44 O ATOM 341 CB ALA A 30 7.954 -3.843 -8.283 1.00 62.13 C ATOM 0 H ALA A 30 8.170 -6.480 -8.443 1.00 53.34 H new ATOM 0 HA ALA A 30 9.131 -4.390 -6.586 1.00 24.02 H new ATOM 0 HB1 ALA A 30 7.602 -2.910 -7.842 1.00 62.13 H new ATOM 0 HB2 ALA A 30 8.830 -3.645 -8.901 1.00 62.13 H new ATOM 0 HB3 ALA A 30 7.165 -4.273 -8.900 1.00 62.13 H new ATOM 347 N GLY A 31 6.201 -5.881 -6.708 1.00 40.45 N ATOM 348 CA GLY A 31 5.039 -6.212 -5.910 1.00 31.04 C ATOM 349 C GLY A 31 3.979 -5.143 -5.935 1.00 33.35 C ATOM 350 O GLY A 31 3.661 -4.509 -4.878 1.00 11.14 O ATOM 0 H GLY A 31 6.231 -6.334 -7.622 1.00 40.45 H new ATOM 0 HA2 GLY A 31 4.612 -7.147 -6.272 1.00 31.04 H new ATOM 0 HA3 GLY A 31 5.350 -6.382 -4.879 1.00 31.04 H new TER 354 GLY A 31 HETATM 355 CD CD A 100 3.113 -2.735 -2.075 1.00 73.12 CD HETATM 356 CD CD A 101 2.643 -5.239 -1.108 1.00 53.23 CD