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 Single : A 1 ALA N :NH3+ -178:sc=-0.00627 (180deg=-0.00999) USER MOD Single : A 6 LYS NZ :NH3+ -154:sc= 1.22 (180deg=0.692) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -39:sc= 0.00858 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00997 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.604 -3.388 -7.738 1.00 33.14 N ATOM 2 CA ALA A 1 3.438 -2.090 -7.122 1.00 75.12 C ATOM 3 C ALA A 1 2.179 -2.047 -6.253 1.00 44.54 C ATOM 4 O ALA A 1 2.270 -2.000 -4.973 1.00 64.51 O ATOM 5 CB ALA A 1 3.385 -1.008 -8.197 1.00 65.52 C ATOM 0 H3 ALA A 1 4.483 -3.399 -8.294 1.00 33.14 H new ATOM 0 HA ALA A 1 4.294 -1.905 -6.473 1.00 75.12 H new ATOM 0 HB1 ALA A 1 3.260 -0.033 -7.726 1.00 65.52 H new ATOM 0 HB2 ALA A 1 4.313 -1.018 -8.769 1.00 65.52 H new ATOM 0 HB3 ALA A 1 2.545 -1.199 -8.864 1.00 65.52 H new ATOM 10 N GLY A 2 1.029 -2.112 -6.932 1.00 53.11 N ATOM 11 CA GLY A 2 -0.280 -2.009 -6.321 1.00 42.13 C ATOM 12 C GLY A 2 -0.561 -3.133 -5.366 1.00 72.12 C ATOM 13 O GLY A 2 -0.304 -4.294 -5.672 1.00 40.53 O ATOM 0 H GLY A 2 0.993 -2.241 -7.943 1.00 53.11 H new ATOM 0 HA2 GLY A 2 -0.356 -1.059 -5.791 1.00 42.13 H new ATOM 0 HA3 GLY A 2 -1.041 -2.001 -7.101 1.00 42.13 H new ATOM 17 N CYS A 3 -1.085 -2.787 -4.212 1.00 32.24 N ATOM 18 CA CYS A 3 -1.328 -3.697 -3.131 1.00 32.01 C ATOM 19 C CYS A 3 -2.499 -3.167 -2.312 1.00 1.22 C ATOM 20 O CYS A 3 -2.985 -2.077 -2.597 1.00 73.23 O ATOM 21 CB CYS A 3 -0.111 -3.705 -2.278 1.00 12.15 C ATOM 22 SG CYS A 3 1.397 -4.268 -3.065 1.00 55.41 S ATOM 0 H CYS A 3 -1.361 -1.828 -3.999 1.00 32.24 H new ATOM 0 HA CYS A 3 -1.554 -4.699 -3.497 1.00 32.01 H new ATOM 0 HB2 CYS A 3 0.053 -2.694 -1.904 1.00 12.15 H new ATOM 0 HB3 CYS A 3 -0.303 -4.338 -1.411 1.00 12.15 H new ATOM 27 N ASP A 4 -2.909 -3.885 -1.277 1.00 14.50 N ATOM 28 CA ASP A 4 -4.026 -3.437 -0.472 1.00 12.12 C ATOM 29 C ASP A 4 -3.651 -3.579 1.021 1.00 71.33 C ATOM 30 O ASP A 4 -2.471 -3.877 1.338 1.00 42.33 O ATOM 31 CB ASP A 4 -5.292 -4.236 -0.841 1.00 31.25 C ATOM 32 CG ASP A 4 -6.585 -3.545 -0.444 1.00 54.43 C ATOM 33 OD1 ASP A 4 -7.031 -3.708 0.705 1.00 12.22 O ATOM 34 OD2 ASP A 4 -7.187 -2.854 -1.273 1.00 43.40 O ATOM 0 H ASP A 4 -2.490 -4.767 -0.981 1.00 14.50 H new ATOM 0 HA ASP A 4 -4.246 -2.387 -0.667 1.00 12.12 H new ATOM 0 HB2 ASP A 4 -5.300 -4.412 -1.917 1.00 31.25 H new ATOM 0 HB3 ASP A 4 -5.249 -5.212 -0.358 1.00 31.25 H new ATOM 39 N ASP A 5 -4.627 -3.405 1.915 1.00 31.30 N ATOM 40 CA ASP A 5 -4.412 -3.335 3.381 1.00 52.53 C ATOM 41 C ASP A 5 -3.732 -4.544 3.958 1.00 34.50 C ATOM 42 O ASP A 5 -2.761 -4.420 4.708 1.00 14.00 O ATOM 43 CB ASP A 5 -5.737 -3.090 4.130 1.00 71.33 C ATOM 44 CG ASP A 5 -5.601 -3.263 5.647 1.00 2.40 C ATOM 45 OD1 ASP A 5 -5.017 -2.382 6.322 1.00 35.34 O ATOM 46 OD2 ASP A 5 -6.083 -4.281 6.188 1.00 11.12 O ATOM 0 H ASP A 5 -5.606 -3.306 1.648 1.00 31.30 H new ATOM 0 HA ASP A 5 -3.739 -2.490 3.525 1.00 52.53 H new ATOM 0 HB2 ASP A 5 -6.090 -2.082 3.914 1.00 71.33 H new ATOM 0 HB3 ASP A 5 -6.494 -3.780 3.756 1.00 71.33 H new ATOM 51 N LYS A 6 -4.176 -5.709 3.557 1.00 54.14 N ATOM 52 CA LYS A 6 -3.706 -6.950 4.159 1.00 53.14 C ATOM 53 C LYS A 6 -2.297 -7.296 3.737 1.00 54.04 C ATOM 54 O LYS A 6 -1.695 -8.239 4.256 1.00 32.40 O ATOM 55 CB LYS A 6 -4.676 -8.100 3.879 1.00 35.11 C ATOM 56 CG LYS A 6 -6.062 -7.889 4.481 1.00 5.10 C ATOM 57 CD LYS A 6 -6.015 -7.819 6.000 1.00 33.15 C ATOM 58 CE LYS A 6 -7.382 -7.523 6.592 1.00 71.54 C ATOM 59 NZ LYS A 6 -7.920 -6.228 6.125 1.00 5.03 N ATOM 0 H LYS A 6 -4.864 -5.833 2.815 1.00 54.14 H new ATOM 0 HA LYS A 6 -3.677 -6.791 5.237 1.00 53.14 H new ATOM 0 HB2 LYS A 6 -4.773 -8.228 2.801 1.00 35.11 H new ATOM 0 HB3 LYS A 6 -4.254 -9.024 4.274 1.00 35.11 H new ATOM 0 HG2 LYS A 6 -6.492 -6.968 4.088 1.00 5.10 H new ATOM 0 HG3 LYS A 6 -6.719 -8.703 4.175 1.00 5.10 H new ATOM 0 HD2 LYS A 6 -5.644 -8.764 6.396 1.00 33.15 H new ATOM 0 HD3 LYS A 6 -5.311 -7.046 6.307 1.00 33.15 H new ATOM 0 HE2 LYS A 6 -8.074 -8.321 6.323 1.00 71.54 H new ATOM 0 HE3 LYS A 6 -7.312 -7.515 7.680 1.00 71.54 H new ATOM 0 HZ1 LYS A 6 -8.585 -5.853 6.831 1.00 5.03 H new ATOM 0 HZ2 LYS A 6 -7.139 -5.554 5.994 1.00 5.03 H new ATOM 0 HZ3 LYS A 6 -8.415 -6.364 5.221 1.00 5.03 H new ATOM 73 N CYS A 7 -1.758 -6.517 2.826 1.00 21.23 N ATOM 74 CA CYS A 7 -0.431 -6.739 2.384 1.00 24.32 C ATOM 75 C CYS A 7 0.537 -6.131 3.372 1.00 53.31 C ATOM 76 O CYS A 7 1.671 -6.588 3.502 1.00 64.51 O ATOM 77 CB CYS A 7 -0.193 -6.124 1.019 1.00 12.22 C ATOM 78 SG CYS A 7 1.134 -6.935 0.179 1.00 1.12 S ATOM 0 H CYS A 7 -2.232 -5.728 2.386 1.00 21.23 H new ATOM 0 HA CYS A 7 -0.276 -7.815 2.311 1.00 24.32 H new ATOM 0 HB2 CYS A 7 -1.102 -6.194 0.422 1.00 12.22 H new ATOM 0 HB3 CYS A 7 0.036 -5.064 1.129 1.00 12.22 H new ATOM 83 N GLY A 8 0.096 -5.093 4.061 1.00 60.32 N ATOM 84 CA GLY A 8 0.984 -4.404 4.970 1.00 72.55 C ATOM 85 C GLY A 8 1.659 -3.276 4.251 1.00 42.13 C ATOM 86 O GLY A 8 2.663 -2.727 4.694 1.00 74.33 O ATOM 0 H GLY A 8 -0.851 -4.718 4.009 1.00 60.32 H new ATOM 0 HA2 GLY A 8 0.423 -4.022 5.823 1.00 72.55 H new ATOM 0 HA3 GLY A 8 1.729 -5.096 5.362 1.00 72.55 H new ATOM 90 N CYS A 9 1.144 -2.992 3.082 1.00 73.12 N ATOM 91 CA CYS A 9 1.597 -1.920 2.279 1.00 63.41 C ATOM 92 C CYS A 9 0.603 -0.777 2.380 1.00 55.13 C ATOM 93 O CYS A 9 -0.399 -0.887 3.083 1.00 43.44 O ATOM 94 CB CYS A 9 1.704 -2.381 0.842 1.00 30.11 C ATOM 95 SG CYS A 9 3.267 -3.131 0.325 1.00 45.52 S ATOM 0 H CYS A 9 0.379 -3.522 2.665 1.00 73.12 H new ATOM 0 HA CYS A 9 2.576 -1.584 2.620 1.00 63.41 H new ATOM 0 HB2 CYS A 9 0.907 -3.102 0.659 1.00 30.11 H new ATOM 0 HB3 CYS A 9 1.512 -1.523 0.197 1.00 30.11 H new ATOM 100 N ALA A 10 0.871 0.282 1.659 1.00 73.55 N ATOM 101 CA ALA A 10 -0.013 1.421 1.614 1.00 21.11 C ATOM 102 C ALA A 10 -1.150 1.103 0.661 1.00 3.01 C ATOM 103 O ALA A 10 -1.022 0.162 -0.165 1.00 42.34 O ATOM 104 CB ALA A 10 0.759 2.626 1.139 1.00 74.32 C ATOM 0 H ALA A 10 1.709 0.380 1.086 1.00 73.55 H new ATOM 0 HA ALA A 10 -0.420 1.638 2.602 1.00 21.11 H new ATOM 0 HB1 ALA A 10 0.097 3.491 1.102 1.00 74.32 H new ATOM 0 HB2 ALA A 10 1.580 2.826 1.827 1.00 74.32 H new ATOM 0 HB3 ALA A 10 1.159 2.433 0.144 1.00 74.32 H new ATOM 110 N VAL A 11 -2.236 1.842 0.758 1.00 44.45 N ATOM 111 CA VAL A 11 -3.413 1.600 -0.056 1.00 52.11 C ATOM 112 C VAL A 11 -3.969 2.942 -0.567 1.00 22.42 C ATOM 113 O VAL A 11 -4.547 3.706 0.218 1.00 71.02 O ATOM 114 CB VAL A 11 -4.541 0.901 0.750 1.00 62.44 C ATOM 115 CG1 VAL A 11 -5.646 0.427 -0.176 1.00 44.14 C ATOM 116 CG2 VAL A 11 -4.015 -0.239 1.618 1.00 65.42 C ATOM 0 H VAL A 11 -2.329 2.627 1.402 1.00 44.45 H new ATOM 0 HA VAL A 11 -3.109 0.953 -0.879 1.00 52.11 H new ATOM 0 HB VAL A 11 -4.958 1.642 1.432 1.00 62.44 H new ATOM 0 HG11 VAL A 11 -6.427 -0.060 0.408 1.00 44.14 H new ATOM 0 HG12 VAL A 11 -6.068 1.281 -0.705 1.00 44.14 H new ATOM 0 HG13 VAL A 11 -5.238 -0.281 -0.897 1.00 44.14 H new ATOM 0 HG21 VAL A 11 -4.843 -0.695 2.161 1.00 65.42 H new ATOM 0 HG22 VAL A 11 -3.540 -0.989 0.985 1.00 65.42 H new ATOM 0 HG23 VAL A 11 -3.286 0.151 2.328 1.00 65.42 H new ATOM 126 N PRO A 12 -3.817 3.260 -1.866 1.00 23.32 N ATOM 127 CA PRO A 12 -3.143 2.410 -2.850 1.00 53.21 C ATOM 128 C PRO A 12 -1.635 2.411 -2.636 1.00 15.03 C ATOM 129 O PRO A 12 -1.072 3.345 -2.046 1.00 71.20 O ATOM 130 CB PRO A 12 -3.479 3.065 -4.205 1.00 64.25 C ATOM 131 CG PRO A 12 -4.504 4.102 -3.902 1.00 15.03 C ATOM 132 CD PRO A 12 -4.299 4.491 -2.472 1.00 64.13 C ATOM 0 HA PRO A 12 -3.465 1.371 -2.781 1.00 53.21 H new ATOM 0 HB2 PRO A 12 -2.592 3.510 -4.657 1.00 64.25 H new ATOM 0 HB3 PRO A 12 -3.862 2.329 -4.912 1.00 64.25 H new ATOM 0 HG2 PRO A 12 -4.391 4.964 -4.559 1.00 15.03 H new ATOM 0 HG3 PRO A 12 -5.510 3.712 -4.058 1.00 15.03 H new ATOM 0 HD2 PRO A 12 -3.575 5.300 -2.373 1.00 64.13 H new ATOM 0 HD3 PRO A 12 -5.225 4.833 -2.010 1.00 64.13 H new ATOM 140 N CYS A 13 -0.984 1.398 -3.102 1.00 0.32 N ATOM 141 CA CYS A 13 0.407 1.285 -2.892 1.00 33.52 C ATOM 142 C CYS A 13 1.152 2.028 -3.996 1.00 71.21 C ATOM 143 O CYS A 13 0.892 1.793 -5.175 1.00 15.13 O ATOM 144 CB CYS A 13 0.818 -0.176 -2.797 1.00 61.53 C ATOM 145 SG CYS A 13 2.502 -0.384 -2.283 1.00 13.23 S ATOM 0 H CYS A 13 -1.403 0.635 -3.634 1.00 0.32 H new ATOM 0 HA CYS A 13 0.673 1.747 -1.941 1.00 33.52 H new ATOM 0 HB2 CYS A 13 0.162 -0.688 -2.093 1.00 61.53 H new ATOM 0 HB3 CYS A 13 0.678 -0.652 -3.767 1.00 61.53 H new ATOM 150 N PRO A 14 2.105 2.917 -3.626 1.00 53.14 N ATOM 151 CA PRO A 14 2.783 3.817 -4.586 1.00 11.24 C ATOM 152 C PRO A 14 3.620 3.076 -5.618 1.00 62.43 C ATOM 153 O PRO A 14 3.710 3.478 -6.777 1.00 23.21 O ATOM 154 CB PRO A 14 3.683 4.678 -3.700 1.00 64.02 C ATOM 155 CG PRO A 14 3.171 4.498 -2.317 1.00 31.11 C ATOM 156 CD PRO A 14 2.612 3.119 -2.252 1.00 20.31 C ATOM 0 HA PRO A 14 2.058 4.383 -5.171 1.00 11.24 H new ATOM 0 HB2 PRO A 14 4.724 4.365 -3.777 1.00 64.02 H new ATOM 0 HB3 PRO A 14 3.642 5.725 -4.000 1.00 64.02 H new ATOM 0 HG2 PRO A 14 3.970 4.628 -1.587 1.00 31.11 H new ATOM 0 HG3 PRO A 14 2.405 5.239 -2.087 1.00 31.11 H new ATOM 0 HD2 PRO A 14 3.373 2.384 -1.988 1.00 20.31 H new ATOM 0 HD3 PRO A 14 1.818 3.037 -1.510 1.00 20.31 H new ATOM 164 N GLY A 15 4.227 2.000 -5.195 1.00 34.22 N ATOM 165 CA GLY A 15 5.040 1.225 -6.103 1.00 64.20 C ATOM 166 C GLY A 15 6.494 1.219 -5.728 1.00 20.01 C ATOM 167 O GLY A 15 7.127 0.157 -5.718 1.00 43.34 O ATOM 0 H GLY A 15 4.178 1.641 -4.242 1.00 34.22 H new ATOM 0 HA2 GLY A 15 4.672 0.199 -6.126 1.00 64.20 H new ATOM 0 HA3 GLY A 15 4.932 1.625 -7.111 1.00 64.20 H new ATOM 171 N GLY A 16 7.030 2.372 -5.429 1.00 5.43 N ATOM 172 CA GLY A 16 8.410 2.453 -5.014 1.00 71.52 C ATOM 173 C GLY A 16 8.493 2.600 -3.525 1.00 11.35 C ATOM 174 O GLY A 16 8.425 1.601 -2.776 1.00 22.30 O ATOM 0 H GLY A 16 6.538 3.265 -5.464 1.00 5.43 H new ATOM 0 HA2 GLY A 16 8.946 1.557 -5.329 1.00 71.52 H new ATOM 0 HA3 GLY A 16 8.894 3.301 -5.498 1.00 71.52 H new ATOM 178 N THR A 17 8.599 3.824 -3.077 1.00 52.34 N ATOM 179 CA THR A 17 8.594 4.119 -1.674 1.00 12.23 C ATOM 180 C THR A 17 7.192 3.841 -1.170 1.00 44.44 C ATOM 181 O THR A 17 6.229 4.344 -1.720 1.00 22.03 O ATOM 182 CB THR A 17 8.926 5.589 -1.460 1.00 4.22 C ATOM 183 OG1 THR A 17 10.085 5.920 -2.250 1.00 33.32 O ATOM 184 CG2 THR A 17 9.222 5.875 0.007 1.00 14.40 C ATOM 0 H THR A 17 8.691 4.643 -3.678 1.00 52.34 H new ATOM 0 HA THR A 17 9.331 3.515 -1.145 1.00 12.23 H new ATOM 0 HB THR A 17 8.069 6.191 -1.761 1.00 4.22 H new ATOM 0 HG1 THR A 17 10.309 6.866 -2.122 1.00 33.32 H new ATOM 0 HG21 THR A 17 9.456 6.932 0.132 1.00 14.40 H new ATOM 0 HG22 THR A 17 8.350 5.623 0.610 1.00 14.40 H new ATOM 0 HG23 THR A 17 10.072 5.275 0.330 1.00 14.40 H new ATOM 192 N GLY A 18 7.073 2.998 -0.195 1.00 21.10 N ATOM 193 CA GLY A 18 5.777 2.618 0.266 1.00 12.21 C ATOM 194 C GLY A 18 5.516 1.191 -0.096 1.00 44.23 C ATOM 195 O GLY A 18 4.681 0.491 0.525 1.00 60.11 O ATOM 0 H GLY A 18 7.854 2.561 0.295 1.00 21.10 H new ATOM 0 HA2 GLY A 18 5.711 2.748 1.346 1.00 12.21 H new ATOM 0 HA3 GLY A 18 5.018 3.262 -0.179 1.00 12.21 H new ATOM 199 N CYS A 19 6.217 0.709 -1.097 1.00 71.12 N ATOM 200 CA CYS A 19 6.063 -0.649 -1.447 1.00 41.32 C ATOM 201 C CYS A 19 7.155 -1.468 -0.800 1.00 31.12 C ATOM 202 O CYS A 19 8.221 -1.626 -1.349 1.00 4.34 O ATOM 203 CB CYS A 19 6.040 -0.914 -2.954 1.00 42.41 C ATOM 204 SG CYS A 19 5.460 -2.588 -3.337 1.00 43.15 S ATOM 0 H CYS A 19 6.881 1.239 -1.661 1.00 71.12 H new ATOM 0 HA CYS A 19 5.082 -0.946 -1.077 1.00 41.32 H new ATOM 0 HB2 CYS A 19 5.392 -0.185 -3.441 1.00 42.41 H new ATOM 0 HB3 CYS A 19 7.041 -0.774 -3.363 1.00 42.41 H new ATOM 209 N ARG A 20 6.861 -1.974 0.378 1.00 21.31 N ATOM 210 CA ARG A 20 7.796 -2.857 1.142 1.00 55.44 C ATOM 211 C ARG A 20 8.249 -4.071 0.298 1.00 43.34 C ATOM 212 O ARG A 20 9.328 -4.628 0.506 1.00 33.13 O ATOM 213 CB ARG A 20 7.151 -3.384 2.434 1.00 62.41 C ATOM 214 CG ARG A 20 6.857 -2.380 3.556 1.00 23.01 C ATOM 215 CD ARG A 20 5.799 -1.344 3.205 1.00 23.54 C ATOM 216 NE ARG A 20 5.367 -0.614 4.388 1.00 22.52 N ATOM 217 CZ ARG A 20 4.634 0.509 4.414 1.00 24.02 C ATOM 218 NH1 ARG A 20 4.357 1.185 3.294 1.00 73.21 N ATOM 219 NH2 ARG A 20 4.204 0.968 5.566 1.00 61.00 N ATOM 0 H ARG A 20 5.976 -1.802 0.855 1.00 21.31 H new ATOM 0 HA ARG A 20 8.659 -2.240 1.390 1.00 55.44 H new ATOM 0 HB2 ARG A 20 6.212 -3.868 2.165 1.00 62.41 H new ATOM 0 HB3 ARG A 20 7.803 -4.157 2.841 1.00 62.41 H new ATOM 0 HG2 ARG A 20 6.534 -2.927 4.442 1.00 23.01 H new ATOM 0 HG3 ARG A 20 7.781 -1.865 3.818 1.00 23.01 H new ATOM 0 HD2 ARG A 20 6.199 -0.646 2.469 1.00 23.54 H new ATOM 0 HD3 ARG A 20 4.942 -1.836 2.745 1.00 23.54 H new ATOM 0 HE ARG A 20 5.651 -0.996 5.290 1.00 22.52 H new ATOM 0 HH11 ARG A 20 4.705 0.849 2.396 1.00 73.21 H new ATOM 0 HH12 ARG A 20 3.798 2.037 3.338 1.00 73.21 H new ATOM 0 HH21 ARG A 20 4.428 0.472 6.428 1.00 61.00 H new ATOM 0 HH22 ARG A 20 3.646 1.821 5.599 1.00 61.00 H new ATOM 233 N CYS A 21 7.418 -4.433 -0.676 1.00 3.22 N ATOM 234 CA CYS A 21 7.677 -5.548 -1.572 1.00 4.41 C ATOM 235 C CYS A 21 8.914 -5.313 -2.435 1.00 41.15 C ATOM 236 O CYS A 21 9.612 -6.251 -2.766 1.00 33.55 O ATOM 237 CB CYS A 21 6.459 -5.840 -2.484 1.00 61.53 C ATOM 238 SG CYS A 21 5.071 -6.743 -1.695 1.00 24.35 S ATOM 0 H CYS A 21 6.538 -3.953 -0.864 1.00 3.22 H new ATOM 0 HA CYS A 21 7.859 -6.414 -0.936 1.00 4.41 H new ATOM 0 HB2 CYS A 21 6.080 -4.892 -2.867 1.00 61.53 H new ATOM 0 HB3 CYS A 21 6.802 -6.417 -3.343 1.00 61.53 H new ATOM 243 N THR A 22 9.238 -4.056 -2.713 1.00 61.42 N ATOM 244 CA THR A 22 10.295 -3.758 -3.663 1.00 30.02 C ATOM 245 C THR A 22 11.698 -4.084 -3.084 1.00 24.33 C ATOM 246 O THR A 22 12.702 -4.069 -3.799 1.00 32.12 O ATOM 247 CB THR A 22 10.209 -2.274 -4.170 1.00 60.32 C ATOM 248 OG1 THR A 22 10.904 -2.125 -5.423 1.00 61.34 O ATOM 249 CG2 THR A 22 10.801 -1.291 -3.157 1.00 21.44 C ATOM 0 H THR A 22 8.789 -3.239 -2.299 1.00 61.42 H new ATOM 0 HA THR A 22 10.147 -4.407 -4.526 1.00 30.02 H new ATOM 0 HB THR A 22 9.151 -2.046 -4.301 1.00 60.32 H new ATOM 0 HG1 THR A 22 11.724 -2.662 -5.408 1.00 61.34 H new ATOM 0 HG21 THR A 22 10.722 -0.276 -3.546 1.00 21.44 H new ATOM 0 HG22 THR A 22 10.254 -1.363 -2.217 1.00 21.44 H new ATOM 0 HG23 THR A 22 11.850 -1.533 -2.985 1.00 21.44 H new ATOM 257 N SER A 23 11.751 -4.399 -1.807 1.00 63.45 N ATOM 258 CA SER A 23 12.994 -4.716 -1.167 1.00 71.41 C ATOM 259 C SER A 23 13.052 -6.206 -0.796 1.00 1.31 C ATOM 260 O SER A 23 13.953 -6.645 -0.079 1.00 21.54 O ATOM 261 CB SER A 23 13.140 -3.842 0.076 1.00 61.11 C ATOM 262 OG SER A 23 12.985 -2.464 -0.266 1.00 64.24 O ATOM 0 H SER A 23 10.937 -4.440 -1.194 1.00 63.45 H new ATOM 0 HA SER A 23 13.819 -4.518 -1.852 1.00 71.41 H new ATOM 0 HB2 SER A 23 12.394 -4.126 0.818 1.00 61.11 H new ATOM 0 HB3 SER A 23 14.118 -4.003 0.530 1.00 61.11 H new ATOM 0 HG SER A 23 13.079 -1.914 0.540 1.00 64.24 H new ATOM 268 N ALA A 24 12.113 -6.990 -1.306 1.00 52.03 N ATOM 269 CA ALA A 24 12.058 -8.407 -0.976 1.00 53.43 C ATOM 270 C ALA A 24 11.633 -9.235 -2.179 1.00 64.30 C ATOM 271 O ALA A 24 12.347 -10.154 -2.615 1.00 31.15 O ATOM 272 CB ALA A 24 11.104 -8.636 0.185 1.00 2.30 C ATOM 0 H ALA A 24 11.384 -6.672 -1.945 1.00 52.03 H new ATOM 0 HA ALA A 24 13.058 -8.727 -0.684 1.00 53.43 H new ATOM 0 HB1 ALA A 24 11.070 -9.699 0.424 1.00 2.30 H new ATOM 0 HB2 ALA A 24 11.450 -8.079 1.056 1.00 2.30 H new ATOM 0 HB3 ALA A 24 10.106 -8.294 -0.091 1.00 2.30 H new ATOM 278 N ARG A 25 10.486 -8.907 -2.710 1.00 11.11 N ATOM 279 CA ARG A 25 9.914 -9.573 -3.852 1.00 1.42 C ATOM 280 C ARG A 25 8.828 -8.674 -4.399 1.00 51.23 C ATOM 281 O ARG A 25 7.796 -8.492 -3.748 1.00 63.10 O ATOM 282 CB ARG A 25 9.318 -10.930 -3.447 1.00 31.34 C ATOM 283 CG ARG A 25 8.709 -11.719 -4.595 1.00 62.11 C ATOM 284 CD ARG A 25 9.755 -12.122 -5.620 1.00 44.20 C ATOM 285 NE ARG A 25 9.160 -12.893 -6.707 1.00 32.15 N ATOM 286 CZ ARG A 25 9.778 -13.270 -7.833 1.00 55.43 C ATOM 287 NH1 ARG A 25 11.052 -12.940 -8.051 1.00 64.13 N ATOM 288 NH2 ARG A 25 9.109 -13.975 -8.741 1.00 24.34 N ATOM 0 H ARG A 25 9.907 -8.148 -2.351 1.00 11.11 H new ATOM 0 HA ARG A 25 10.681 -9.761 -4.603 1.00 1.42 H new ATOM 0 HB2 ARG A 25 10.100 -11.532 -2.983 1.00 31.34 H new ATOM 0 HB3 ARG A 25 8.552 -10.765 -2.690 1.00 31.34 H new ATOM 0 HG2 ARG A 25 8.221 -12.612 -4.204 1.00 62.11 H new ATOM 0 HG3 ARG A 25 7.938 -11.120 -5.079 1.00 62.11 H new ATOM 0 HD2 ARG A 25 10.235 -11.230 -6.023 1.00 44.20 H new ATOM 0 HD3 ARG A 25 10.534 -12.712 -5.136 1.00 44.20 H new ATOM 0 HE ARG A 25 8.184 -13.170 -6.599 1.00 32.15 H new ATOM 0 HH11 ARG A 25 11.564 -12.396 -7.357 1.00 64.13 H new ATOM 0 HH12 ARG A 25 11.514 -13.232 -8.912 1.00 64.13 H new ATOM 0 HH21 ARG A 25 8.134 -14.224 -8.576 1.00 24.34 H new ATOM 0 HH22 ARG A 25 9.571 -14.267 -9.602 1.00 24.34 H new ATOM 302 N SER A 26 9.084 -8.068 -5.542 1.00 15.13 N ATOM 303 CA SER A 26 8.139 -7.153 -6.152 1.00 44.51 C ATOM 304 C SER A 26 6.795 -7.860 -6.405 1.00 73.13 C ATOM 305 O SER A 26 5.745 -7.402 -5.943 1.00 12.34 O ATOM 306 CB SER A 26 8.734 -6.623 -7.452 1.00 3.20 C ATOM 307 OG SER A 26 10.096 -6.218 -7.252 1.00 44.42 O ATOM 0 H SER A 26 9.947 -8.195 -6.071 1.00 15.13 H new ATOM 0 HA SER A 26 7.949 -6.316 -5.480 1.00 44.51 H new ATOM 0 HB2 SER A 26 8.687 -7.394 -8.221 1.00 3.20 H new ATOM 0 HB3 SER A 26 8.146 -5.778 -7.810 1.00 3.20 H new ATOM 0 HG SER A 26 10.465 -5.882 -8.096 1.00 44.42 H new ATOM 313 N GLY A 27 6.853 -8.996 -7.081 1.00 52.53 N ATOM 314 CA GLY A 27 5.670 -9.763 -7.368 1.00 54.44 C ATOM 315 C GLY A 27 5.805 -10.504 -8.670 1.00 3.40 C ATOM 316 O GLY A 27 5.471 -11.685 -8.767 1.00 3.31 O ATOM 0 H GLY A 27 7.717 -9.403 -7.440 1.00 52.53 H new ATOM 0 HA2 GLY A 27 5.488 -10.472 -6.560 1.00 54.44 H new ATOM 0 HA3 GLY A 27 4.805 -9.101 -7.411 1.00 54.44 H new ATOM 320 N GLY A 28 6.305 -9.814 -9.662 1.00 24.31 N ATOM 321 CA GLY A 28 6.501 -10.390 -10.963 1.00 13.44 C ATOM 322 C GLY A 28 6.253 -9.367 -12.024 1.00 54.22 C ATOM 323 O GLY A 28 6.989 -8.383 -12.106 1.00 63.41 O ATOM 0 H GLY A 28 6.587 -8.837 -9.589 1.00 24.31 H new ATOM 0 HA2 GLY A 28 7.517 -10.774 -11.049 1.00 13.44 H new ATOM 0 HA3 GLY A 28 5.828 -11.236 -11.099 1.00 13.44 H new ATOM 327 N ALA A 29 5.208 -9.569 -12.808 1.00 25.14 N ATOM 328 CA ALA A 29 4.828 -8.621 -13.852 1.00 44.12 C ATOM 329 C ALA A 29 4.354 -7.341 -13.202 1.00 72.13 C ATOM 330 O ALA A 29 4.730 -6.236 -13.595 1.00 73.31 O ATOM 331 CB ALA A 29 3.734 -9.213 -14.732 1.00 63.10 C ATOM 0 H ALA A 29 4.601 -10.386 -12.744 1.00 25.14 H new ATOM 0 HA ALA A 29 5.689 -8.408 -14.485 1.00 44.12 H new ATOM 0 HB1 ALA A 29 3.461 -8.495 -15.506 1.00 63.10 H new ATOM 0 HB2 ALA A 29 4.098 -10.128 -15.199 1.00 63.10 H new ATOM 0 HB3 ALA A 29 2.859 -9.440 -14.122 1.00 63.10 H new ATOM 337 N ALA A 30 3.562 -7.503 -12.190 1.00 3.11 N ATOM 338 CA ALA A 30 3.076 -6.412 -11.414 1.00 63.25 C ATOM 339 C ALA A 30 3.697 -6.522 -10.039 1.00 24.02 C ATOM 340 O ALA A 30 3.867 -7.639 -9.528 1.00 13.33 O ATOM 341 CB ALA A 30 1.565 -6.476 -11.333 1.00 73.32 C ATOM 0 H ALA A 30 3.230 -8.415 -11.876 1.00 3.11 H new ATOM 0 HA ALA A 30 3.343 -5.457 -11.867 1.00 63.25 H new ATOM 0 HB1 ALA A 30 1.197 -5.640 -10.739 1.00 73.32 H new ATOM 0 HB2 ALA A 30 1.144 -6.421 -12.337 1.00 73.32 H new ATOM 0 HB3 ALA A 30 1.265 -7.414 -10.865 1.00 73.32 H new ATOM 347 N GLY A 31 4.084 -5.419 -9.464 1.00 24.41 N ATOM 348 CA GLY A 31 4.688 -5.476 -8.162 1.00 70.34 C ATOM 349 C GLY A 31 4.586 -4.180 -7.408 1.00 40.54 C ATOM 350 O GLY A 31 5.372 -3.924 -6.490 1.00 71.32 O ATOM 0 H GLY A 31 3.995 -4.486 -9.866 1.00 24.41 H new ATOM 0 HA2 GLY A 31 4.212 -6.266 -7.581 1.00 70.34 H new ATOM 0 HA3 GLY A 31 5.739 -5.747 -8.267 1.00 70.34 H new TER 354 GLY A 31 HETATM 355 CD CD A 100 3.174 -2.794 -2.150 1.00 73.01 CD HETATM 356 CD CD A 101 2.783 -5.301 -1.100 1.00 35.14 CD