USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0185 USER MOD Single : A 3 HIS : no HD1:sc= -0.0338 X(o=-0.034,f=-0.21) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.0079) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.932 0.311 -2.101 1.00 51.45 N ATOM 2 CA ASP A 1 1.332 1.702 -1.926 1.00 20.14 C ATOM 3 C ASP A 1 2.811 1.800 -1.564 1.00 43.31 C ATOM 4 O ASP A 1 3.234 1.347 -0.501 1.00 22.21 O ATOM 5 CB ASP A 1 0.484 2.366 -0.840 1.00 3.24 C ATOM 6 CG ASP A 1 -0.527 3.340 -1.409 1.00 55.55 C ATOM 7 OD1 ASP A 1 -1.054 3.073 -2.510 1.00 31.30 O ATOM 8 OD2 ASP A 1 -0.792 4.372 -0.757 1.00 32.13 O ATOM 0 H1 ASP A 1 -0.078 0.268 -2.347 1.00 51.45 H new ATOM 0 H2 ASP A 1 1.493 -0.118 -2.865 1.00 51.45 H new ATOM 0 H3 ASP A 1 1.095 -0.211 -1.216 1.00 51.45 H new ATOM 0 HA ASP A 1 1.172 2.222 -2.870 1.00 20.14 H new ATOM 0 HB2 ASP A 1 -0.038 1.597 -0.270 1.00 3.24 H new ATOM 0 HB3 ASP A 1 1.138 2.891 -0.143 1.00 3.24 H new ATOM 13 N THR A 2 3.596 2.396 -2.458 1.00 13.04 N ATOM 14 CA THR A 2 5.027 2.551 -2.235 1.00 52.22 C ATOM 15 C THR A 2 5.588 3.711 -3.051 1.00 65.54 C ATOM 16 O THR A 2 4.970 4.159 -4.017 1.00 70.33 O ATOM 17 CB THR A 2 5.795 1.265 -2.595 1.00 43.32 C ATOM 18 OG1 THR A 2 4.896 0.295 -3.144 1.00 54.53 O ATOM 19 CG2 THR A 2 6.487 0.687 -1.370 1.00 54.13 C ATOM 0 H THR A 2 3.263 2.779 -3.343 1.00 13.04 H new ATOM 0 HA THR A 2 5.161 2.759 -1.173 1.00 52.22 H new ATOM 0 HB THR A 2 6.554 1.517 -3.336 1.00 43.32 H new ATOM 0 HG1 THR A 2 5.392 -0.519 -3.372 1.00 54.53 H new ATOM 0 HG21 THR A 2 7.023 -0.220 -1.649 1.00 54.13 H new ATOM 0 HG22 THR A 2 7.192 1.417 -0.972 1.00 54.13 H new ATOM 0 HG23 THR A 2 5.743 0.450 -0.610 1.00 54.13 H new ATOM 27 N HIS A 3 6.763 4.191 -2.659 1.00 3.04 N ATOM 28 CA HIS A 3 7.408 5.298 -3.355 1.00 43.05 C ATOM 29 C HIS A 3 8.209 4.793 -4.552 1.00 13.02 C ATOM 30 O HIS A 3 8.198 3.602 -4.862 1.00 55.41 O ATOM 31 CB HIS A 3 8.324 6.066 -2.401 1.00 64.41 C ATOM 32 CG HIS A 3 7.846 7.452 -2.097 1.00 71.43 C ATOM 33 ND1 HIS A 3 7.522 8.367 -3.076 1.00 71.04 N ATOM 34 CD2 HIS A 3 7.637 8.077 -0.916 1.00 14.05 C ATOM 35 CE1 HIS A 3 7.135 9.496 -2.510 1.00 0.11 C ATOM 36 NE2 HIS A 3 7.195 9.346 -1.198 1.00 71.25 N ATOM 0 H HIS A 3 7.288 3.831 -1.862 1.00 3.04 H new ATOM 0 HA HIS A 3 6.630 5.970 -3.717 1.00 43.05 H new ATOM 0 HB2 HIS A 3 8.413 5.509 -1.469 1.00 64.41 H new ATOM 0 HB3 HIS A 3 9.322 6.122 -2.835 1.00 64.41 H new ATOM 0 HD2 HIS A 3 7.790 7.656 0.067 1.00 14.05 H new ATOM 0 HE1 HIS A 3 6.823 10.389 -3.030 1.00 0.11 H new ATOM 0 HE2 HIS A 3 6.953 10.057 -0.508 1.00 71.25 H new ATOM 44 N PHE A 4 8.903 5.708 -5.222 1.00 11.10 N ATOM 45 CA PHE A 4 9.709 5.356 -6.385 1.00 74.14 C ATOM 46 C PHE A 4 10.479 6.569 -6.900 1.00 20.50 C ATOM 47 O PHE A 4 10.132 7.717 -6.627 1.00 44.35 O ATOM 48 CB PHE A 4 8.818 4.795 -7.497 1.00 20.25 C ATOM 49 CG PHE A 4 7.462 5.436 -7.560 1.00 64.23 C ATOM 50 CD1 PHE A 4 7.300 6.688 -8.130 1.00 50.24 C ATOM 51 CD2 PHE A 4 6.349 4.788 -7.049 1.00 61.24 C ATOM 52 CE1 PHE A 4 6.053 7.282 -8.192 1.00 32.45 C ATOM 53 CE2 PHE A 4 5.100 5.376 -7.107 1.00 72.11 C ATOM 54 CZ PHE A 4 4.952 6.625 -7.678 1.00 75.22 C ATOM 0 H PHE A 4 8.923 6.698 -4.979 1.00 11.10 H new ATOM 0 HA PHE A 4 10.426 4.593 -6.082 1.00 74.14 H new ATOM 0 HB2 PHE A 4 9.319 4.929 -8.456 1.00 20.25 H new ATOM 0 HB3 PHE A 4 8.697 3.722 -7.348 1.00 20.25 H new ATOM 0 HD1 PHE A 4 8.158 7.207 -8.531 1.00 50.24 H new ATOM 0 HD2 PHE A 4 6.459 3.812 -6.600 1.00 61.24 H new ATOM 0 HE1 PHE A 4 5.940 8.258 -8.641 1.00 32.45 H new ATOM 0 HE2 PHE A 4 4.240 4.860 -6.706 1.00 72.11 H new ATOM 0 HZ PHE A 4 3.977 7.087 -7.723 1.00 75.22 H new ATOM 64 N PRO A 5 11.552 6.307 -7.662 1.00 73.25 N ATOM 65 CA PRO A 5 11.974 4.942 -7.993 1.00 1.52 C ATOM 66 C PRO A 5 12.530 4.198 -6.783 1.00 13.30 C ATOM 67 O PRO A 5 12.715 4.782 -5.715 1.00 13.32 O ATOM 68 CB PRO A 5 13.069 5.154 -9.041 1.00 3.24 C ATOM 69 CG PRO A 5 13.601 6.517 -8.762 1.00 4.52 C ATOM 70 CD PRO A 5 12.434 7.322 -8.259 1.00 63.04 C ATOM 0 HA PRO A 5 11.142 4.331 -8.344 1.00 1.52 H new ATOM 0 HB2 PRO A 5 13.850 4.399 -8.956 1.00 3.24 H new ATOM 0 HB3 PRO A 5 12.668 5.085 -10.052 1.00 3.24 H new ATOM 0 HG2 PRO A 5 14.399 6.480 -8.020 1.00 4.52 H new ATOM 0 HG3 PRO A 5 14.024 6.963 -9.662 1.00 4.52 H new ATOM 0 HD2 PRO A 5 12.745 8.066 -7.525 1.00 63.04 H new ATOM 0 HD3 PRO A 5 11.938 7.860 -9.067 1.00 63.04 H new ATOM 78 N ILE A 6 12.795 2.908 -6.958 1.00 32.10 N ATOM 79 CA ILE A 6 13.332 2.086 -5.881 1.00 32.31 C ATOM 80 C ILE A 6 14.191 0.952 -6.430 1.00 72.32 C ATOM 81 O ILE A 6 13.991 0.497 -7.557 1.00 10.13 O ATOM 82 CB ILE A 6 12.206 1.489 -5.015 1.00 44.02 C ATOM 83 CG1 ILE A 6 10.862 1.603 -5.736 1.00 51.13 C ATOM 84 CG2 ILE A 6 12.150 2.188 -3.664 1.00 40.35 C ATOM 85 CD1 ILE A 6 9.763 0.779 -5.102 1.00 2.01 C ATOM 0 H ILE A 6 12.647 2.410 -7.835 1.00 32.10 H new ATOM 0 HA ILE A 6 13.949 2.739 -5.263 1.00 32.31 H new ATOM 0 HB ILE A 6 12.418 0.433 -4.848 1.00 44.02 H new ATOM 0 HG12 ILE A 6 10.556 2.649 -5.754 1.00 51.13 H new ATOM 0 HG13 ILE A 6 10.987 1.290 -6.773 1.00 51.13 H new ATOM 0 HG21 ILE A 6 11.350 1.755 -3.063 1.00 40.35 H new ATOM 0 HG22 ILE A 6 13.101 2.059 -3.148 1.00 40.35 H new ATOM 0 HG23 ILE A 6 11.959 3.251 -3.812 1.00 40.35 H new ATOM 0 HD11 ILE A 6 8.839 0.909 -5.666 1.00 2.01 H new ATOM 0 HD12 ILE A 6 10.047 -0.273 -5.108 1.00 2.01 H new ATOM 0 HD13 ILE A 6 9.609 1.107 -4.074 1.00 2.01 H new ATOM 97 N CYS A 7 15.147 0.499 -5.627 1.00 13.10 N ATOM 98 CA CYS A 7 16.037 -0.583 -6.031 1.00 15.14 C ATOM 99 C CYS A 7 15.729 -1.859 -5.252 1.00 44.34 C ATOM 100 O CYS A 7 15.685 -1.853 -4.022 1.00 45.44 O ATOM 101 CB CYS A 7 17.496 -0.179 -5.813 1.00 5.34 C ATOM 102 SG CYS A 7 18.562 -0.427 -7.270 1.00 1.14 S ATOM 0 H CYS A 7 15.326 0.865 -4.692 1.00 13.10 H new ATOM 0 HA CYS A 7 15.875 -0.777 -7.091 1.00 15.14 H new ATOM 0 HB2 CYS A 7 17.532 0.872 -5.525 1.00 5.34 H new ATOM 0 HB3 CYS A 7 17.900 -0.753 -4.979 1.00 5.34 H new ATOM 107 N ILE A 8 15.518 -2.952 -5.979 1.00 13.24 N ATOM 108 CA ILE A 8 15.216 -4.234 -5.358 1.00 23.43 C ATOM 109 C ILE A 8 15.644 -5.393 -6.253 1.00 33.24 C ATOM 110 O ILE A 8 16.028 -5.193 -7.404 1.00 50.22 O ATOM 111 CB ILE A 8 13.713 -4.369 -5.044 1.00 65.45 C ATOM 112 CG1 ILE A 8 12.879 -3.951 -6.256 1.00 75.24 C ATOM 113 CG2 ILE A 8 13.349 -3.532 -3.828 1.00 63.52 C ATOM 114 CD1 ILE A 8 11.468 -4.495 -6.236 1.00 34.21 C ATOM 0 H ILE A 8 15.551 -2.974 -6.998 1.00 13.24 H new ATOM 0 HA ILE A 8 15.778 -4.272 -4.425 1.00 23.43 H new ATOM 0 HB ILE A 8 13.495 -5.413 -4.819 1.00 65.45 H new ATOM 0 HG12 ILE A 8 12.839 -2.863 -6.301 1.00 75.24 H new ATOM 0 HG13 ILE A 8 13.377 -4.290 -7.164 1.00 75.24 H new ATOM 0 HG21 ILE A 8 12.284 -3.638 -3.619 1.00 63.52 H new ATOM 0 HG22 ILE A 8 13.924 -3.873 -2.967 1.00 63.52 H new ATOM 0 HG23 ILE A 8 13.578 -2.485 -4.025 1.00 63.52 H new ATOM 0 HD11 ILE A 8 10.936 -4.158 -7.125 1.00 34.21 H new ATOM 0 HD12 ILE A 8 11.498 -5.584 -6.222 1.00 34.21 H new ATOM 0 HD13 ILE A 8 10.952 -4.135 -5.346 1.00 34.21 H new ATOM 126 N PHE A 9 15.572 -6.606 -5.715 1.00 21.10 N ATOM 127 CA PHE A 9 15.951 -7.799 -6.465 1.00 52.33 C ATOM 128 C PHE A 9 14.810 -8.258 -7.367 1.00 74.24 C ATOM 129 O PHE A 9 13.638 -8.003 -7.086 1.00 44.04 O ATOM 130 CB PHE A 9 16.345 -8.925 -5.508 1.00 24.21 C ATOM 131 CG PHE A 9 17.806 -9.270 -5.558 1.00 65.10 C ATOM 132 CD1 PHE A 9 18.717 -8.601 -4.758 1.00 23.33 C ATOM 133 CD2 PHE A 9 18.267 -10.265 -6.405 1.00 62.30 C ATOM 134 CE1 PHE A 9 20.062 -8.916 -4.802 1.00 21.40 C ATOM 135 CE2 PHE A 9 19.611 -10.585 -6.454 1.00 62.23 C ATOM 136 CZ PHE A 9 20.510 -9.911 -5.651 1.00 54.13 C ATOM 0 H PHE A 9 15.255 -6.789 -4.763 1.00 21.10 H new ATOM 0 HA PHE A 9 16.807 -7.548 -7.091 1.00 52.33 H new ATOM 0 HB2 PHE A 9 16.083 -8.635 -4.491 1.00 24.21 H new ATOM 0 HB3 PHE A 9 15.761 -9.814 -5.746 1.00 24.21 H new ATOM 0 HD1 PHE A 9 18.372 -7.824 -4.092 1.00 23.33 H new ATOM 0 HD2 PHE A 9 17.568 -10.797 -7.034 1.00 62.30 H new ATOM 0 HE1 PHE A 9 20.762 -8.385 -4.174 1.00 21.40 H new ATOM 0 HE2 PHE A 9 19.958 -11.362 -7.120 1.00 62.23 H new ATOM 0 HZ PHE A 9 21.560 -10.161 -5.686 1.00 54.13 H new ATOM 146 N CYS A 10 15.160 -8.938 -8.454 1.00 60.20 N ATOM 147 CA CYS A 10 14.168 -9.434 -9.401 1.00 2.14 C ATOM 148 C CYS A 10 14.792 -10.430 -10.372 1.00 64.52 C ATOM 149 O CYS A 10 15.940 -10.271 -10.790 1.00 33.31 O ATOM 150 CB CYS A 10 13.546 -8.270 -10.176 1.00 30.01 C ATOM 151 SG CYS A 10 14.687 -6.882 -10.474 1.00 53.44 S ATOM 0 H CYS A 10 16.125 -9.158 -8.701 1.00 60.20 H new ATOM 0 HA CYS A 10 13.388 -9.945 -8.837 1.00 2.14 H new ATOM 0 HB2 CYS A 10 13.182 -8.639 -11.135 1.00 30.01 H new ATOM 0 HB3 CYS A 10 12.680 -7.903 -9.626 1.00 30.01 H new ATOM 156 N CYS A 11 14.031 -11.459 -10.727 1.00 55.25 N ATOM 157 CA CYS A 11 14.507 -12.483 -11.649 1.00 33.24 C ATOM 158 C CYS A 11 14.085 -12.165 -13.081 1.00 22.15 C ATOM 159 O CYS A 11 13.038 -12.615 -13.544 1.00 61.24 O ATOM 160 CB CYS A 11 13.971 -13.856 -11.241 1.00 21.54 C ATOM 161 SG CYS A 11 14.785 -14.567 -9.774 1.00 4.11 S ATOM 0 H CYS A 11 13.080 -11.606 -10.389 1.00 55.25 H new ATOM 0 HA CYS A 11 15.596 -12.498 -11.605 1.00 33.24 H new ATOM 0 HB2 CYS A 11 12.902 -13.773 -11.046 1.00 21.54 H new ATOM 0 HB3 CYS A 11 14.090 -14.544 -12.078 1.00 21.54 H new ATOM 166 N GLY A 12 14.909 -11.386 -13.775 1.00 62.22 N ATOM 167 CA GLY A 12 14.605 -11.022 -15.147 1.00 4.41 C ATOM 168 C GLY A 12 14.406 -9.529 -15.319 1.00 72.10 C ATOM 169 O GLY A 12 13.425 -9.092 -15.922 1.00 3.44 O ATOM 0 H GLY A 12 15.781 -11.001 -13.412 1.00 62.22 H new ATOM 0 HA2 GLY A 12 15.415 -11.355 -15.796 1.00 4.41 H new ATOM 0 HA3 GLY A 12 13.704 -11.545 -15.468 1.00 4.41 H new ATOM 173 N CYS A 13 15.337 -8.745 -14.787 1.00 40.11 N ATOM 174 CA CYS A 13 15.260 -7.292 -14.883 1.00 15.31 C ATOM 175 C CYS A 13 16.627 -6.694 -15.201 1.00 45.14 C ATOM 176 O CYS A 13 17.656 -7.351 -15.045 1.00 21.33 O ATOM 177 CB CYS A 13 14.724 -6.702 -13.577 1.00 43.10 C ATOM 178 SG CYS A 13 15.713 -7.130 -12.107 1.00 71.41 S ATOM 0 H CYS A 13 16.154 -9.091 -14.285 1.00 40.11 H new ATOM 0 HA CYS A 13 14.577 -7.042 -15.695 1.00 15.31 H new ATOM 0 HB2 CYS A 13 14.683 -5.617 -13.671 1.00 43.10 H new ATOM 0 HB3 CYS A 13 13.701 -7.048 -13.427 1.00 43.10 H new ATOM 183 N CYS A 14 16.630 -5.443 -15.650 1.00 14.24 N ATOM 184 CA CYS A 14 17.869 -4.755 -15.991 1.00 12.24 C ATOM 185 C CYS A 14 18.870 -5.718 -16.620 1.00 62.15 C ATOM 186 O CYS A 14 20.061 -5.686 -16.307 1.00 33.43 O ATOM 187 CB CYS A 14 18.479 -4.111 -14.744 1.00 61.22 C ATOM 188 SG CYS A 14 19.083 -5.307 -13.509 1.00 4.31 S ATOM 0 H CYS A 14 15.787 -4.885 -15.786 1.00 14.24 H new ATOM 0 HA CYS A 14 17.635 -3.976 -16.717 1.00 12.24 H new ATOM 0 HB2 CYS A 14 19.306 -3.469 -15.047 1.00 61.22 H new ATOM 0 HB3 CYS A 14 17.732 -3.469 -14.277 1.00 61.22 H new ATOM 193 N HIS A 15 18.380 -6.574 -17.512 1.00 11.10 N ATOM 194 CA HIS A 15 19.232 -7.546 -18.188 1.00 15.14 C ATOM 195 C HIS A 15 19.817 -8.541 -17.190 1.00 35.41 C ATOM 196 O HIS A 15 21.034 -8.640 -17.038 1.00 52.31 O ATOM 197 CB HIS A 15 20.358 -6.835 -18.937 1.00 71.32 C ATOM 198 CG HIS A 15 20.849 -7.588 -20.135 1.00 24.31 C ATOM 199 ND1 HIS A 15 22.104 -8.158 -20.203 1.00 35.35 N ATOM 200 CD2 HIS A 15 20.247 -7.864 -21.315 1.00 63.43 C ATOM 201 CE1 HIS A 15 22.252 -8.752 -21.374 1.00 40.30 C ATOM 202 NE2 HIS A 15 21.139 -8.589 -22.067 1.00 1.11 N ATOM 0 H HIS A 15 17.398 -6.614 -17.783 1.00 11.10 H new ATOM 0 HA HIS A 15 18.620 -8.094 -18.904 1.00 15.14 H new ATOM 0 HB2 HIS A 15 20.009 -5.852 -19.254 1.00 71.32 H new ATOM 0 HB3 HIS A 15 21.192 -6.672 -18.254 1.00 71.32 H new ATOM 0 HD2 HIS A 15 19.251 -7.569 -21.610 1.00 63.43 H new ATOM 0 HE1 HIS A 15 23.133 -9.281 -21.708 1.00 40.30 H new ATOM 0 HE2 HIS A 15 20.970 -8.944 -23.008 1.00 1.11 H new ATOM 210 N ARG A 16 18.941 -9.277 -16.512 1.00 44.45 N ATOM 211 CA ARG A 16 19.371 -10.263 -15.529 1.00 2.43 C ATOM 212 C ARG A 16 18.368 -11.409 -15.433 1.00 61.53 C ATOM 213 O ARG A 16 17.558 -11.463 -14.509 1.00 61.44 O ATOM 214 CB ARG A 16 19.542 -9.606 -14.158 1.00 32.25 C ATOM 215 CG ARG A 16 20.587 -10.281 -13.284 1.00 62.54 C ATOM 216 CD ARG A 16 21.752 -9.350 -12.989 1.00 10.22 C ATOM 217 NE ARG A 16 22.432 -8.919 -14.207 1.00 55.34 N ATOM 218 CZ ARG A 16 23.663 -8.422 -14.225 1.00 63.13 C ATOM 219 NH1 ARG A 16 24.347 -8.295 -13.096 1.00 51.44 N ATOM 220 NH2 ARG A 16 24.214 -8.052 -15.374 1.00 60.12 N ATOM 0 H ARG A 16 17.930 -9.208 -16.626 1.00 44.45 H new ATOM 0 HA ARG A 16 20.330 -10.668 -15.853 1.00 2.43 H new ATOM 0 HB2 ARG A 16 19.818 -8.561 -14.298 1.00 32.25 H new ATOM 0 HB3 ARG A 16 18.584 -9.616 -13.638 1.00 32.25 H new ATOM 0 HG2 ARG A 16 20.129 -10.600 -12.348 1.00 62.54 H new ATOM 0 HG3 ARG A 16 20.954 -11.179 -13.781 1.00 62.54 H new ATOM 0 HD2 ARG A 16 21.389 -8.476 -12.448 1.00 10.22 H new ATOM 0 HD3 ARG A 16 22.464 -9.856 -12.337 1.00 10.22 H new ATOM 0 HE ARG A 16 21.934 -9.004 -15.093 1.00 55.34 H new ATOM 0 HH11 ARG A 16 23.928 -8.579 -12.211 1.00 51.44 H new ATOM 0 HH12 ARG A 16 25.293 -7.913 -13.113 1.00 51.44 H new ATOM 0 HH21 ARG A 16 23.692 -8.149 -16.245 1.00 60.12 H new ATOM 0 HH22 ARG A 16 25.160 -7.670 -15.386 1.00 60.12 H new ATOM 234 N SER A 17 18.429 -12.324 -16.396 1.00 45.05 N ATOM 235 CA SER A 17 17.525 -13.467 -16.425 1.00 11.14 C ATOM 236 C SER A 17 17.534 -14.200 -15.086 1.00 4.21 C ATOM 237 O SER A 17 16.488 -14.418 -14.476 1.00 72.41 O ATOM 238 CB SER A 17 17.916 -14.427 -17.548 1.00 65.53 C ATOM 239 OG SER A 17 17.127 -15.604 -17.513 1.00 20.04 O ATOM 0 H SER A 17 19.096 -12.295 -17.167 1.00 45.05 H new ATOM 0 HA SER A 17 16.517 -13.096 -16.610 1.00 11.14 H new ATOM 0 HB2 SER A 17 17.794 -13.933 -18.512 1.00 65.53 H new ATOM 0 HB3 SER A 17 18.970 -14.689 -17.455 1.00 65.53 H new ATOM 0 HG SER A 17 17.396 -16.200 -18.243 1.00 20.04 H new ATOM 245 N LYS A 18 18.726 -14.579 -14.635 1.00 43.54 N ATOM 246 CA LYS A 18 18.876 -15.286 -13.369 1.00 70.34 C ATOM 247 C LYS A 18 18.150 -14.552 -12.247 1.00 21.14 C ATOM 248 O LYS A 18 17.020 -14.895 -11.896 1.00 3.14 O ATOM 249 CB LYS A 18 20.357 -15.438 -13.019 1.00 64.53 C ATOM 250 CG LYS A 18 20.599 -15.995 -11.627 1.00 11.34 C ATOM 251 CD LYS A 18 21.562 -17.169 -11.654 1.00 44.20 C ATOM 252 CE LYS A 18 22.545 -17.112 -10.495 1.00 30.45 C ATOM 253 NZ LYS A 18 23.871 -17.680 -10.862 1.00 41.04 N ATOM 0 H LYS A 18 19.602 -14.408 -15.128 1.00 43.54 H new ATOM 0 HA LYS A 18 18.432 -16.275 -13.479 1.00 70.34 H new ATOM 0 HB2 LYS A 18 20.829 -16.094 -13.751 1.00 64.53 H new ATOM 0 HB3 LYS A 18 20.843 -14.466 -13.102 1.00 64.53 H new ATOM 0 HG2 LYS A 18 20.999 -15.210 -10.985 1.00 11.34 H new ATOM 0 HG3 LYS A 18 19.651 -16.311 -11.191 1.00 11.34 H new ATOM 0 HD2 LYS A 18 21.001 -18.102 -11.610 1.00 44.20 H new ATOM 0 HD3 LYS A 18 22.109 -17.170 -12.597 1.00 44.20 H new ATOM 0 HE2 LYS A 18 22.669 -16.077 -10.175 1.00 30.45 H new ATOM 0 HE3 LYS A 18 22.137 -17.661 -9.646 1.00 30.45 H new ATOM 0 HZ1 LYS A 18 24.512 -17.622 -10.045 1.00 41.04 H new ATOM 0 HZ2 LYS A 18 23.757 -18.675 -11.143 1.00 41.04 H new ATOM 0 HZ3 LYS A 18 24.272 -17.140 -11.655 1.00 41.04 H new ATOM 267 N CYS A 19 18.805 -13.540 -11.687 1.00 42.15 N ATOM 268 CA CYS A 19 18.222 -12.756 -10.605 1.00 65.01 C ATOM 269 C CYS A 19 19.208 -11.704 -10.105 1.00 54.50 C ATOM 270 O CYS A 19 20.270 -12.032 -9.578 1.00 13.45 O ATOM 271 CB CYS A 19 17.807 -13.671 -9.450 1.00 63.24 C ATOM 272 SG CYS A 19 16.094 -13.424 -8.884 1.00 53.50 S ATOM 0 H CYS A 19 19.741 -13.244 -11.965 1.00 42.15 H new ATOM 0 HA CYS A 19 17.339 -12.248 -10.992 1.00 65.01 H new ATOM 0 HB2 CYS A 19 17.930 -14.709 -9.761 1.00 63.24 H new ATOM 0 HB3 CYS A 19 18.483 -13.508 -8.610 1.00 63.24 H new ATOM 277 N GLY A 20 18.845 -10.434 -10.274 1.00 22.40 N ATOM 278 CA GLY A 20 19.707 -9.353 -9.834 1.00 52.23 C ATOM 279 C GLY A 20 18.927 -8.188 -9.256 1.00 63.52 C ATOM 280 O GLY A 20 17.697 -8.183 -9.284 1.00 43.25 O ATOM 0 H GLY A 20 17.971 -10.136 -10.707 1.00 22.40 H new ATOM 0 HA2 GLY A 20 20.402 -9.729 -9.083 1.00 52.23 H new ATOM 0 HA3 GLY A 20 20.305 -9.004 -10.676 1.00 52.23 H new ATOM 284 N MET A 21 19.645 -7.201 -8.730 1.00 74.21 N ATOM 285 CA MET A 21 19.011 -6.026 -8.143 1.00 11.12 C ATOM 286 C MET A 21 19.105 -4.830 -9.084 1.00 62.21 C ATOM 287 O MET A 21 20.191 -4.467 -9.537 1.00 40.13 O ATOM 288 CB MET A 21 19.662 -5.687 -6.801 1.00 13.45 C ATOM 289 CG MET A 21 18.937 -4.594 -6.033 1.00 32.32 C ATOM 290 SD MET A 21 20.032 -3.253 -5.532 1.00 10.33 S ATOM 291 CE MET A 21 20.183 -3.576 -3.776 1.00 43.11 C ATOM 0 H MET A 21 20.664 -7.191 -8.698 1.00 74.21 H new ATOM 0 HA MET A 21 17.958 -6.255 -7.980 1.00 11.12 H new ATOM 0 HB2 MET A 21 19.700 -6.587 -6.187 1.00 13.45 H new ATOM 0 HB3 MET A 21 20.692 -5.376 -6.974 1.00 13.45 H new ATOM 0 HG2 MET A 21 18.135 -4.191 -6.652 1.00 32.32 H new ATOM 0 HG3 MET A 21 18.470 -5.026 -5.148 1.00 32.32 H new ATOM 0 HE1 MET A 21 20.833 -2.827 -3.323 1.00 43.11 H new ATOM 0 HE2 MET A 21 19.198 -3.530 -3.312 1.00 43.11 H new ATOM 0 HE3 MET A 21 20.610 -4.567 -3.624 1.00 43.11 H new ATOM 301 N CYS A 22 17.960 -4.220 -9.376 1.00 63.50 N ATOM 302 CA CYS A 22 17.914 -3.065 -10.264 1.00 74.02 C ATOM 303 C CYS A 22 16.997 -1.983 -9.700 1.00 51.40 C ATOM 304 O CYS A 22 16.147 -2.253 -8.852 1.00 72.41 O ATOM 305 CB CYS A 22 17.432 -3.484 -11.654 1.00 73.15 C ATOM 306 SG CYS A 22 17.778 -5.223 -12.069 1.00 63.22 S ATOM 0 H CYS A 22 17.052 -4.507 -9.010 1.00 63.50 H new ATOM 0 HA CYS A 22 18.922 -2.658 -10.344 1.00 74.02 H new ATOM 0 HB2 CYS A 22 16.358 -3.313 -11.721 1.00 73.15 H new ATOM 0 HB3 CYS A 22 17.904 -2.843 -12.399 1.00 73.15 H new ATOM 311 N CYS A 23 17.178 -0.756 -10.177 1.00 52.33 N ATOM 312 CA CYS A 23 16.368 0.369 -9.722 1.00 24.40 C ATOM 313 C CYS A 23 15.336 0.757 -10.776 1.00 52.21 C ATOM 314 O CYS A 23 15.574 0.617 -11.977 1.00 11.05 O ATOM 315 CB CYS A 23 17.261 1.569 -9.400 1.00 71.32 C ATOM 316 SG CYS A 23 18.716 1.160 -8.383 1.00 2.51 S ATOM 0 H CYS A 23 17.878 -0.515 -10.878 1.00 52.33 H new ATOM 0 HA CYS A 23 15.841 0.064 -8.818 1.00 24.40 H new ATOM 0 HB2 CYS A 23 17.598 2.018 -10.334 1.00 71.32 H new ATOM 0 HB3 CYS A 23 16.667 2.321 -8.880 1.00 71.32 H new ATOM 321 N LYS A 24 14.188 1.248 -10.320 1.00 42.14 N ATOM 322 CA LYS A 24 13.119 1.660 -11.222 1.00 21.55 C ATOM 323 C LYS A 24 13.584 2.785 -12.140 1.00 13.42 C ATOM 324 O LYS A 24 12.965 3.059 -13.169 1.00 34.34 O ATOM 325 CB LYS A 24 11.895 2.111 -10.422 1.00 4.30 C ATOM 326 CG LYS A 24 10.573 1.754 -11.079 1.00 22.33 C ATOM 327 CD LYS A 24 9.630 2.944 -11.117 1.00 12.31 C ATOM 328 CE LYS A 24 10.005 3.916 -12.226 1.00 12.14 C ATOM 329 NZ LYS A 24 8.877 4.827 -12.570 1.00 3.05 N ATOM 0 H LYS A 24 13.974 1.370 -9.330 1.00 42.14 H new ATOM 0 HA LYS A 24 12.847 0.803 -11.838 1.00 21.55 H new ATOM 0 HB2 LYS A 24 11.932 1.659 -9.431 1.00 4.30 H new ATOM 0 HB3 LYS A 24 11.941 3.191 -10.281 1.00 4.30 H new ATOM 0 HG2 LYS A 24 10.754 1.400 -12.094 1.00 22.33 H new ATOM 0 HG3 LYS A 24 10.104 0.935 -10.534 1.00 22.33 H new ATOM 0 HD2 LYS A 24 8.608 2.595 -11.267 1.00 12.31 H new ATOM 0 HD3 LYS A 24 9.653 3.459 -10.157 1.00 12.31 H new ATOM 0 HE2 LYS A 24 10.867 4.506 -11.915 1.00 12.14 H new ATOM 0 HE3 LYS A 24 10.304 3.357 -13.113 1.00 12.14 H new ATOM 0 HZ1 LYS A 24 9.172 5.474 -13.329 1.00 3.05 H new ATOM 0 HZ2 LYS A 24 8.063 4.265 -12.891 1.00 3.05 H new ATOM 0 HZ3 LYS A 24 8.608 5.379 -11.730 1.00 3.05 H new ATOM 343 N THR A 25 14.680 3.436 -11.761 1.00 41.13 N ATOM 344 CA THR A 25 15.229 4.532 -12.551 1.00 12.32 C ATOM 345 C THR A 25 14.119 5.396 -13.137 1.00 53.41 C ATOM 346 O THR A 25 13.706 6.389 -12.535 1.00 44.11 O ATOM 347 CB THR A 25 16.117 4.010 -13.696 1.00 11.44 C ATOM 348 OG1 THR A 25 16.817 5.099 -14.307 1.00 43.31 O ATOM 349 CG2 THR A 25 15.282 3.287 -14.742 1.00 15.30 C ATOM 0 H THR A 25 15.205 3.223 -10.912 1.00 41.13 H new ATOM 0 HA THR A 25 15.837 5.134 -11.876 1.00 12.32 H new ATOM 0 HB THR A 25 16.835 3.305 -13.277 1.00 11.44 H new ATOM 0 HG1 THR A 25 17.381 4.759 -15.033 1.00 43.31 H new ATOM 0 HG21 THR A 25 15.931 2.927 -15.541 1.00 15.30 H new ATOM 0 HG22 THR A 25 14.772 2.441 -14.280 1.00 15.30 H new ATOM 0 HG23 THR A 25 14.543 3.973 -15.156 1.00 15.30 H new TER 357 THR A 25