USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 28 LYS NZ :NH3+ 179:sc= 0.902 (180deg=-0.219) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.37 K(o=0.53,f=-9.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.332 (180deg=-0.332) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00792 USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= 1.19 (180deg=1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 140:sc= 1.2 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.376 4.380 -1.568 1.00 0.00 N ATOM 2 CA GLY A 1 -6.806 5.602 -1.083 1.00 0.00 C ATOM 3 C GLY A 1 -6.660 5.618 0.425 1.00 0.00 C ATOM 4 O GLY A 1 -6.069 6.539 0.979 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.454 4.421 -2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.828 5.749 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.432 6.439 -1.393 1.00 0.00 H new ATOM 8 N LEU A 2 -7.161 4.588 1.089 1.00 0.00 N ATOM 9 CA LEU A 2 -7.130 4.531 2.544 1.00 0.00 C ATOM 10 C LEU A 2 -6.116 3.490 3.034 1.00 0.00 C ATOM 11 O LEU A 2 -6.005 2.408 2.459 1.00 0.00 O ATOM 12 CB LEU A 2 -8.517 4.197 3.139 1.00 0.00 C ATOM 13 CG LEU A 2 -9.691 5.138 2.832 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.243 4.914 1.436 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.775 4.971 3.872 1.00 0.00 C ATOM 0 H LEU A 2 -7.595 3.779 0.644 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.832 5.522 2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.793 3.200 2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.409 4.144 4.222 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.319 6.162 2.869 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.072 5.599 1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.459 5.095 0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.596 3.887 1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.603 5.643 3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.131 3.941 3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.374 5.209 4.857 1.00 0.00 H new ATOM 27 N PRO A 3 -5.396 3.776 4.137 1.00 0.00 N ATOM 28 CA PRO A 3 -4.356 2.870 4.704 1.00 0.00 C ATOM 29 C PRO A 3 -4.975 1.678 5.483 1.00 0.00 C ATOM 30 O PRO A 3 -4.483 1.265 6.553 1.00 0.00 O ATOM 31 CB PRO A 3 -3.604 3.801 5.658 1.00 0.00 C ATOM 32 CG PRO A 3 -4.636 4.767 6.123 1.00 0.00 C ATOM 33 CD PRO A 3 -5.530 5.015 4.941 1.00 0.00 C ATOM 0 HA PRO A 3 -3.734 2.409 3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.171 3.249 6.493 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.783 4.309 5.152 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.201 4.361 6.962 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.177 5.694 6.467 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.562 5.184 5.247 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.216 5.894 4.378 1.00 0.00 H new ATOM 41 N ILE A 4 -6.005 1.104 4.900 1.00 0.00 N ATOM 42 CA ILE A 4 -6.769 0.002 5.473 1.00 0.00 C ATOM 43 C ILE A 4 -5.974 -1.307 5.432 1.00 0.00 C ATOM 44 O ILE A 4 -6.137 -2.169 6.292 1.00 0.00 O ATOM 45 CB ILE A 4 -8.114 -0.173 4.696 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.959 1.108 4.772 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.912 -1.382 5.169 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.315 1.557 6.182 1.00 0.00 C ATOM 0 H ILE A 4 -6.350 1.396 3.985 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.976 0.242 6.516 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.855 -0.358 3.654 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.417 1.913 4.276 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.881 0.952 4.212 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.836 -1.455 4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.322 -2.287 5.024 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.150 -1.270 6.227 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.912 2.468 6.134 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.888 0.774 6.679 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.401 1.751 6.744 1.00 0.00 H new ATOM 60 N CYS A 5 -5.088 -1.418 4.457 1.00 0.00 N ATOM 61 CA CYS A 5 -4.301 -2.632 4.247 1.00 0.00 C ATOM 62 C CYS A 5 -3.416 -2.920 5.471 1.00 0.00 C ATOM 63 O CYS A 5 -3.195 -4.081 5.834 1.00 0.00 O ATOM 64 CB CYS A 5 -3.451 -2.469 2.989 1.00 0.00 C ATOM 65 SG CYS A 5 -4.379 -1.752 1.585 1.00 0.00 S ATOM 0 H CYS A 5 -4.891 -0.674 3.788 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.973 -3.480 4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.596 -1.832 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.055 -3.442 2.697 1.00 0.00 H new ATOM 70 N GLY A 6 -2.932 -1.848 6.103 1.00 0.00 N ATOM 71 CA GLY A 6 -2.139 -1.962 7.307 1.00 0.00 C ATOM 72 C GLY A 6 -0.769 -2.488 7.025 1.00 0.00 C ATOM 73 O GLY A 6 -0.137 -3.104 7.887 1.00 0.00 O ATOM 0 H GLY A 6 -3.083 -0.889 5.790 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.062 -0.985 7.784 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.643 -2.622 8.012 1.00 0.00 H new ATOM 77 N GLU A 7 -0.301 -2.236 5.831 1.00 0.00 N ATOM 78 CA GLU A 7 0.962 -2.739 5.398 1.00 0.00 C ATOM 79 C GLU A 7 1.700 -1.707 4.584 1.00 0.00 C ATOM 80 O GLU A 7 1.100 -0.733 4.077 1.00 0.00 O ATOM 81 CB GLU A 7 0.774 -4.041 4.626 1.00 0.00 C ATOM 82 CG GLU A 7 -0.124 -3.933 3.413 1.00 0.00 C ATOM 83 CD GLU A 7 -0.478 -5.277 2.856 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.114 -5.723 1.862 1.00 0.00 O ATOM 85 OE2 GLU A 7 -1.367 -5.937 3.427 1.00 0.00 O ATOM 0 H GLU A 7 -0.791 -1.674 5.135 1.00 0.00 H new ATOM 0 HA GLU A 7 1.574 -2.955 6.274 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.751 -4.402 4.306 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.362 -4.791 5.301 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.036 -3.401 3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.374 -3.342 2.645 1.00 0.00 H new ATOM 92 N THR A 8 2.972 -1.896 4.473 1.00 0.00 N ATOM 93 CA THR A 8 3.812 -1.011 3.751 1.00 0.00 C ATOM 94 C THR A 8 4.294 -1.642 2.456 1.00 0.00 C ATOM 95 O THR A 8 4.153 -2.863 2.243 1.00 0.00 O ATOM 96 CB THR A 8 5.010 -0.592 4.612 1.00 0.00 C ATOM 97 OG1 THR A 8 5.509 -1.728 5.340 1.00 0.00 O ATOM 98 CG2 THR A 8 4.640 0.519 5.571 1.00 0.00 C ATOM 0 H THR A 8 3.463 -2.686 4.891 1.00 0.00 H new ATOM 0 HA THR A 8 3.228 -0.126 3.499 1.00 0.00 H new ATOM 0 HB THR A 8 5.788 -0.215 3.949 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.275 -1.455 5.887 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.512 0.792 6.166 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.299 1.388 5.008 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.842 0.179 6.231 1.00 0.00 H new ATOM 106 N CYS A 9 4.842 -0.820 1.606 1.00 0.00 N ATOM 107 CA CYS A 9 5.368 -1.248 0.360 1.00 0.00 C ATOM 108 C CYS A 9 6.555 -0.363 -0.061 1.00 0.00 C ATOM 109 O CYS A 9 6.414 0.618 -0.784 1.00 0.00 O ATOM 110 CB CYS A 9 4.270 -1.290 -0.702 1.00 0.00 C ATOM 111 SG CYS A 9 3.367 0.278 -0.939 1.00 0.00 S ATOM 0 H CYS A 9 4.933 0.182 1.772 1.00 0.00 H new ATOM 0 HA CYS A 9 5.749 -2.264 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.716 -1.583 -1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.554 -2.067 -0.433 1.00 0.00 H new ATOM 116 N LEU A 10 7.717 -0.690 0.449 1.00 0.00 N ATOM 117 CA LEU A 10 8.944 0.069 0.174 1.00 0.00 C ATOM 118 C LEU A 10 9.502 -0.216 -1.221 1.00 0.00 C ATOM 119 O LEU A 10 10.368 0.518 -1.724 1.00 0.00 O ATOM 120 CB LEU A 10 10.034 -0.193 1.240 1.00 0.00 C ATOM 121 CG LEU A 10 9.806 0.373 2.662 1.00 0.00 C ATOM 122 CD1 LEU A 10 8.629 -0.279 3.370 1.00 0.00 C ATOM 123 CD2 LEU A 10 11.066 0.228 3.491 1.00 0.00 C ATOM 0 H LEU A 10 7.854 -1.488 1.069 1.00 0.00 H new ATOM 0 HA LEU A 10 8.662 1.121 0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.165 -1.272 1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.973 0.213 0.865 1.00 0.00 H new ATOM 0 HG LEU A 10 9.563 1.430 2.551 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.515 0.156 4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.719 -0.111 2.794 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.808 -1.350 3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.893 0.630 4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 10 11.333 -0.826 3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 10 11.879 0.776 3.015 1.00 0.00 H new ATOM 135 N LEU A 11 9.031 -1.272 -1.839 1.00 0.00 N ATOM 136 CA LEU A 11 9.483 -1.641 -3.178 1.00 0.00 C ATOM 137 C LEU A 11 8.661 -0.918 -4.228 1.00 0.00 C ATOM 138 O LEU A 11 9.070 -0.789 -5.386 1.00 0.00 O ATOM 139 CB LEU A 11 9.368 -3.154 -3.391 1.00 0.00 C ATOM 140 CG LEU A 11 10.108 -4.037 -2.383 1.00 0.00 C ATOM 141 CD1 LEU A 11 9.866 -5.505 -2.679 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.589 -3.738 -2.397 1.00 0.00 C ATOM 0 H LEU A 11 8.332 -1.900 -1.442 1.00 0.00 H new ATOM 0 HA LEU A 11 10.529 -1.350 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.312 -3.423 -3.372 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.739 -3.389 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 11 9.720 -3.815 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.401 -6.116 -1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.799 -5.718 -2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.225 -5.738 -3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.096 -4.376 -1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.989 -3.929 -3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.752 -2.693 -2.135 1.00 0.00 H new ATOM 154 N GLY A 12 7.519 -0.418 -3.808 1.00 0.00 N ATOM 155 CA GLY A 12 6.608 0.209 -4.730 1.00 0.00 C ATOM 156 C GLY A 12 5.610 -0.796 -5.267 1.00 0.00 C ATOM 157 O GLY A 12 4.991 -0.591 -6.311 1.00 0.00 O ATOM 0 H GLY A 12 7.204 -0.435 -2.838 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.080 1.021 -4.231 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.166 0.651 -5.556 1.00 0.00 H new ATOM 161 N LYS A 13 5.479 -1.892 -4.558 1.00 0.00 N ATOM 162 CA LYS A 13 4.561 -2.949 -4.897 1.00 0.00 C ATOM 163 C LYS A 13 3.952 -3.437 -3.605 1.00 0.00 C ATOM 164 O LYS A 13 4.675 -3.854 -2.698 1.00 0.00 O ATOM 165 CB LYS A 13 5.326 -4.073 -5.667 1.00 0.00 C ATOM 166 CG LYS A 13 4.505 -5.298 -6.122 1.00 0.00 C ATOM 167 CD LYS A 13 4.344 -6.343 -5.017 1.00 0.00 C ATOM 168 CE LYS A 13 3.494 -7.529 -5.467 1.00 0.00 C ATOM 169 NZ LYS A 13 2.095 -7.139 -5.752 1.00 0.00 N ATOM 0 H LYS A 13 6.019 -2.076 -3.713 1.00 0.00 H new ATOM 0 HA LYS A 13 3.763 -2.608 -5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.785 -3.627 -6.549 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.137 -4.427 -5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.520 -4.968 -6.451 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.991 -5.757 -6.983 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.327 -6.699 -4.709 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.885 -5.879 -4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.935 -7.972 -6.360 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.505 -8.296 -4.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.501 -7.991 -5.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.746 -6.519 -4.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.054 -6.632 -6.659 1.00 0.00 H new ATOM 183 N CYS A 14 2.648 -3.340 -3.490 1.00 0.00 N ATOM 184 CA CYS A 14 1.989 -3.745 -2.271 1.00 0.00 C ATOM 185 C CYS A 14 1.813 -5.241 -2.270 1.00 0.00 C ATOM 186 O CYS A 14 1.671 -5.859 -3.333 1.00 0.00 O ATOM 187 CB CYS A 14 0.646 -3.050 -2.103 1.00 0.00 C ATOM 188 SG CYS A 14 -0.073 -3.270 -0.450 1.00 0.00 S ATOM 0 H CYS A 14 2.027 -2.987 -4.219 1.00 0.00 H new ATOM 0 HA CYS A 14 2.614 -3.451 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.768 -1.985 -2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.050 -3.434 -2.849 1.00 0.00 H new ATOM 193 N TYR A 15 1.826 -5.825 -1.105 1.00 0.00 N ATOM 194 CA TYR A 15 1.746 -7.250 -0.987 1.00 0.00 C ATOM 195 C TYR A 15 0.316 -7.739 -1.128 1.00 0.00 C ATOM 196 O TYR A 15 0.073 -8.800 -1.723 1.00 0.00 O ATOM 197 CB TYR A 15 2.431 -7.730 0.295 1.00 0.00 C ATOM 198 CG TYR A 15 3.926 -7.492 0.275 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.796 -8.487 -0.131 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.463 -6.262 0.625 1.00 0.00 C ATOM 201 CE1 TYR A 15 6.152 -8.267 -0.193 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.817 -6.036 0.576 1.00 0.00 C ATOM 203 CZ TYR A 15 6.658 -7.041 0.163 1.00 0.00 C ATOM 204 OH TYR A 15 8.009 -6.813 0.082 1.00 0.00 O ATOM 0 H TYR A 15 1.892 -5.329 -0.216 1.00 0.00 H new ATOM 0 HA TYR A 15 2.295 -7.699 -1.815 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.995 -7.215 1.151 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.237 -8.794 0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.403 -9.455 -0.405 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.804 -5.467 0.942 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.815 -9.054 -0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.218 -5.074 0.860 1.00 0.00 H new ATOM 0 HH TYR A 15 8.204 -5.896 0.368 1.00 0.00 H new ATOM 214 N THR A 16 -0.621 -6.975 -0.620 1.00 0.00 N ATOM 215 CA THR A 16 -2.018 -7.287 -0.787 1.00 0.00 C ATOM 216 C THR A 16 -2.540 -6.747 -2.137 1.00 0.00 C ATOM 217 O THR A 16 -2.283 -5.579 -2.494 1.00 0.00 O ATOM 218 CB THR A 16 -2.866 -6.728 0.392 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.489 -7.400 1.605 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.365 -6.922 0.161 1.00 0.00 C ATOM 0 H THR A 16 -0.438 -6.127 -0.084 1.00 0.00 H new ATOM 0 HA THR A 16 -2.120 -8.372 -0.787 1.00 0.00 H new ATOM 0 HB THR A 16 -2.672 -5.658 0.464 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.456 -6.753 2.341 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.919 -6.518 1.008 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.663 -6.402 -0.749 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.583 -7.985 0.059 1.00 0.00 H new ATOM 228 N PRO A 17 -3.202 -7.608 -2.941 1.00 0.00 N ATOM 229 CA PRO A 17 -3.835 -7.191 -4.194 1.00 0.00 C ATOM 230 C PRO A 17 -4.997 -6.245 -3.917 1.00 0.00 C ATOM 231 O PRO A 17 -5.779 -6.467 -2.988 1.00 0.00 O ATOM 232 CB PRO A 17 -4.369 -8.500 -4.797 1.00 0.00 C ATOM 233 CG PRO A 17 -3.659 -9.587 -4.068 1.00 0.00 C ATOM 234 CD PRO A 17 -3.366 -9.052 -2.704 1.00 0.00 C ATOM 0 HA PRO A 17 -3.143 -6.665 -4.852 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.448 -8.580 -4.669 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.170 -8.550 -5.868 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.275 -10.484 -4.010 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.739 -9.865 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.179 -9.257 -2.007 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.465 -9.496 -2.282 1.00 0.00 H new ATOM 242 N GLY A 18 -5.088 -5.192 -4.680 1.00 0.00 N ATOM 243 CA GLY A 18 -6.155 -4.240 -4.506 1.00 0.00 C ATOM 244 C GLY A 18 -5.687 -3.011 -3.771 1.00 0.00 C ATOM 245 O GLY A 18 -6.351 -1.983 -3.773 1.00 0.00 O ATOM 0 H GLY A 18 -4.435 -4.969 -5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.550 -3.953 -5.481 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.972 -4.705 -3.955 1.00 0.00 H new ATOM 249 N CYS A 19 -4.555 -3.117 -3.134 1.00 0.00 N ATOM 250 CA CYS A 19 -3.986 -2.003 -2.431 1.00 0.00 C ATOM 251 C CYS A 19 -3.015 -1.259 -3.333 1.00 0.00 C ATOM 252 O CYS A 19 -2.027 -1.839 -3.820 1.00 0.00 O ATOM 253 CB CYS A 19 -3.275 -2.458 -1.153 1.00 0.00 C ATOM 254 SG CYS A 19 -4.356 -3.179 0.134 1.00 0.00 S ATOM 0 H CYS A 19 -4.003 -3.974 -3.088 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.797 -1.333 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.518 -3.195 -1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.751 -1.603 -0.726 1.00 0.00 H new ATOM 259 N SER A 20 -3.292 0.000 -3.573 1.00 0.00 N ATOM 260 CA SER A 20 -2.428 0.819 -4.369 1.00 0.00 C ATOM 261 C SER A 20 -1.227 1.195 -3.519 1.00 0.00 C ATOM 262 O SER A 20 -1.372 1.555 -2.343 1.00 0.00 O ATOM 263 CB SER A 20 -3.181 2.068 -4.830 1.00 0.00 C ATOM 264 OG SER A 20 -4.372 1.708 -5.524 1.00 0.00 O ATOM 0 H SER A 20 -4.121 0.479 -3.221 1.00 0.00 H new ATOM 0 HA SER A 20 -2.095 0.282 -5.257 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.429 2.688 -3.969 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.542 2.666 -5.480 1.00 0.00 H new ATOM 0 HG SER A 20 -4.842 2.519 -5.810 1.00 0.00 H new ATOM 270 N CYS A 21 -0.068 1.081 -4.068 1.00 0.00 N ATOM 271 CA CYS A 21 1.113 1.363 -3.333 1.00 0.00 C ATOM 272 C CYS A 21 1.512 2.798 -3.505 1.00 0.00 C ATOM 273 O CYS A 21 1.901 3.226 -4.593 1.00 0.00 O ATOM 274 CB CYS A 21 2.258 0.452 -3.749 1.00 0.00 C ATOM 275 SG CYS A 21 3.804 0.780 -2.849 1.00 0.00 S ATOM 0 H CYS A 21 0.087 0.791 -5.034 1.00 0.00 H new ATOM 0 HA CYS A 21 0.896 1.178 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.965 -0.585 -3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.436 0.570 -4.818 1.00 0.00 H new ATOM 280 N ARG A 22 1.380 3.550 -2.461 1.00 0.00 N ATOM 281 CA ARG A 22 1.845 4.899 -2.449 1.00 0.00 C ATOM 282 C ARG A 22 3.049 4.872 -1.578 1.00 0.00 C ATOM 283 O ARG A 22 2.949 5.053 -0.360 1.00 0.00 O ATOM 284 CB ARG A 22 0.802 5.866 -1.896 1.00 0.00 C ATOM 285 CG ARG A 22 -0.534 5.807 -2.603 1.00 0.00 C ATOM 286 CD ARG A 22 -0.402 6.108 -4.075 1.00 0.00 C ATOM 287 NE ARG A 22 -1.695 6.061 -4.731 1.00 0.00 N ATOM 288 CZ ARG A 22 -1.898 6.010 -6.043 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.870 6.000 -6.889 1.00 0.00 N ATOM 290 NH2 ARG A 22 -3.133 5.965 -6.504 1.00 0.00 N ATOM 0 H ARG A 22 0.945 3.245 -1.590 1.00 0.00 H new ATOM 0 HA ARG A 22 2.059 5.253 -3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.650 5.653 -0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.192 6.882 -1.964 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.971 4.817 -2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.219 6.521 -2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.043 7.094 -4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.272 5.388 -4.539 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.521 6.068 -4.132 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.085 6.032 -6.532 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.037 5.961 -7.894 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.920 5.970 -5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.301 5.926 -7.509 1.00 0.00 H new ATOM 304 N ARG A 23 4.166 4.558 -2.200 1.00 0.00 N ATOM 305 CA ARG A 23 5.418 4.265 -1.527 1.00 0.00 C ATOM 306 C ARG A 23 5.740 5.239 -0.388 1.00 0.00 C ATOM 307 O ARG A 23 5.694 6.464 -0.560 1.00 0.00 O ATOM 308 CB ARG A 23 6.574 4.185 -2.524 1.00 0.00 C ATOM 309 CG ARG A 23 6.792 5.461 -3.295 1.00 0.00 C ATOM 310 CD ARG A 23 7.926 5.333 -4.270 1.00 0.00 C ATOM 311 NE ARG A 23 8.106 6.560 -5.046 1.00 0.00 N ATOM 312 CZ ARG A 23 8.472 6.605 -6.333 1.00 0.00 C ATOM 313 NH1 ARG A 23 8.683 5.480 -7.009 1.00 0.00 N ATOM 314 NH2 ARG A 23 8.613 7.769 -6.946 1.00 0.00 N ATOM 0 H ARG A 23 4.232 4.497 -3.216 1.00 0.00 H new ATOM 0 HA ARG A 23 5.289 3.287 -1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.489 3.933 -1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.382 3.374 -3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.879 5.723 -3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.999 6.275 -2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.846 5.103 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.735 4.499 -4.945 1.00 0.00 H new ATOM 0 HE ARG A 23 7.940 7.447 -4.571 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.566 4.578 -6.547 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.962 5.519 -7.989 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.443 8.637 -6.438 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.892 7.798 -7.927 1.00 0.00 H new ATOM 328 N PRO A 24 6.068 4.708 0.787 1.00 0.00 N ATOM 329 CA PRO A 24 6.173 3.280 1.033 1.00 0.00 C ATOM 330 C PRO A 24 4.938 2.682 1.763 1.00 0.00 C ATOM 331 O PRO A 24 5.074 1.708 2.491 1.00 0.00 O ATOM 332 CB PRO A 24 7.380 3.248 1.973 1.00 0.00 C ATOM 333 CG PRO A 24 7.260 4.502 2.790 1.00 0.00 C ATOM 334 CD PRO A 24 6.403 5.465 1.996 1.00 0.00 C ATOM 0 HA PRO A 24 6.251 2.700 0.114 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.366 2.360 2.606 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.316 3.227 1.415 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.807 4.290 3.758 1.00 0.00 H new ATOM 0 HG3 PRO A 24 8.243 4.931 2.985 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.509 5.756 2.548 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.943 6.381 1.759 1.00 0.00 H new ATOM 342 N VAL A 25 3.750 3.227 1.551 1.00 0.00 N ATOM 343 CA VAL A 25 2.560 2.769 2.286 1.00 0.00 C ATOM 344 C VAL A 25 1.451 2.278 1.331 1.00 0.00 C ATOM 345 O VAL A 25 1.230 2.849 0.262 1.00 0.00 O ATOM 346 CB VAL A 25 2.000 3.900 3.211 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.798 3.431 4.021 1.00 0.00 C ATOM 348 CG2 VAL A 25 3.079 4.422 4.139 1.00 0.00 C ATOM 0 H VAL A 25 3.575 3.980 0.885 1.00 0.00 H new ATOM 0 HA VAL A 25 2.874 1.928 2.905 1.00 0.00 H new ATOM 0 HB VAL A 25 1.669 4.709 2.560 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.442 4.247 4.649 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.002 3.120 3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.089 2.590 4.650 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.666 5.207 4.772 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.447 3.608 4.764 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.902 4.827 3.549 1.00 0.00 H new ATOM 358 N CYS A 26 0.773 1.217 1.714 1.00 0.00 N ATOM 359 CA CYS A 26 -0.322 0.682 0.926 1.00 0.00 C ATOM 360 C CYS A 26 -1.624 1.413 1.235 1.00 0.00 C ATOM 361 O CYS A 26 -1.939 1.680 2.402 1.00 0.00 O ATOM 362 CB CYS A 26 -0.502 -0.802 1.208 1.00 0.00 C ATOM 363 SG CYS A 26 0.867 -1.861 0.665 1.00 0.00 S ATOM 0 H CYS A 26 0.962 0.702 2.574 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.076 0.826 -0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.642 -0.938 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.417 -1.140 0.722 1.00 0.00 H new ATOM 368 N TYR A 27 -2.362 1.753 0.208 1.00 0.00 N ATOM 369 CA TYR A 27 -3.640 2.407 0.360 1.00 0.00 C ATOM 370 C TYR A 27 -4.683 1.721 -0.512 1.00 0.00 C ATOM 371 O TYR A 27 -4.574 1.723 -1.731 1.00 0.00 O ATOM 372 CB TYR A 27 -3.557 3.896 -0.023 1.00 0.00 C ATOM 373 CG TYR A 27 -2.702 4.767 0.888 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.342 4.890 0.692 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.272 5.488 1.924 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.573 5.698 1.498 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.511 6.295 2.740 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.162 6.395 2.521 1.00 0.00 C ATOM 379 OH TYR A 27 -0.398 7.203 3.321 1.00 0.00 O ATOM 0 H TYR A 27 -2.093 1.584 -0.761 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.928 2.335 1.409 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.165 3.970 -1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.568 4.304 -0.041 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.871 4.341 -0.110 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.336 5.416 2.096 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.490 5.783 1.325 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.974 6.845 3.546 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.967 7.627 3.997 1.00 0.00 H new ATOM 389 N LYS A 28 -5.677 1.135 0.105 1.00 0.00 N ATOM 390 CA LYS A 28 -6.750 0.509 -0.623 1.00 0.00 C ATOM 391 C LYS A 28 -7.849 1.526 -0.771 1.00 0.00 C ATOM 392 O LYS A 28 -8.395 2.006 0.239 1.00 0.00 O ATOM 393 CB LYS A 28 -7.283 -0.734 0.093 1.00 0.00 C ATOM 394 CG LYS A 28 -8.383 -1.439 -0.682 1.00 0.00 C ATOM 395 CD LYS A 28 -8.927 -2.643 0.055 1.00 0.00 C ATOM 396 CE LYS A 28 -10.048 -3.303 -0.739 1.00 0.00 C ATOM 397 NZ LYS A 28 -11.223 -2.411 -0.910 1.00 0.00 N ATOM 0 H LYS A 28 -5.765 1.078 1.120 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.380 0.178 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.461 -1.430 0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.663 -0.447 1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.195 -0.737 -0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.996 -1.754 -1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.126 -3.362 0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.299 -2.339 1.033 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.672 -3.595 -1.719 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.359 -4.216 -0.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.951 -2.899 -1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.611 -2.166 0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.931 -1.543 -1.403 1.00 0.00 H new ATOM 411 N ASN A 29 -8.110 1.913 -2.013 1.00 0.00 N ATOM 412 CA ASN A 29 -9.116 2.930 -2.374 1.00 0.00 C ATOM 413 C ASN A 29 -8.654 4.298 -1.897 1.00 0.00 C ATOM 414 O ASN A 29 -9.421 5.257 -1.852 1.00 0.00 O ATOM 415 CB ASN A 29 -10.531 2.602 -1.813 1.00 0.00 C ATOM 416 CG ASN A 29 -11.122 1.302 -2.347 1.00 0.00 C ATOM 417 OD1 ASN A 29 -10.934 0.224 -1.764 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.836 1.383 -3.441 1.00 0.00 N ATOM 0 H ASN A 29 -7.623 1.526 -2.822 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.207 2.930 -3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.476 2.545 -0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.206 3.423 -2.055 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.257 0.543 -3.838 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.971 2.286 -3.896 1.00 0.00 H new