USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 TYR N :NH3+ -163:sc= 0.529 (180deg=0.26!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 26 MET CE :methyl -130:sc= -6.35! (180deg=-9.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -90:sc= -1.6! USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.562 14.055 -2.260 1.00 0.00 N ATOM 2 CA TYR A 1 2.961 13.020 -3.149 1.00 0.00 C ATOM 3 C TYR A 1 1.878 12.240 -2.398 1.00 0.00 C ATOM 4 O TYR A 1 2.164 11.439 -1.529 1.00 0.00 O ATOM 5 CB TYR A 1 4.122 12.102 -3.528 1.00 0.00 C ATOM 6 CG TYR A 1 4.846 11.661 -2.279 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.735 12.534 -1.640 1.00 0.00 C ATOM 8 CD2 TYR A 1 4.626 10.381 -1.758 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.405 12.125 -0.481 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.296 9.972 -0.599 1.00 0.00 C ATOM 11 CZ TYR A 1 6.186 10.844 0.040 1.00 0.00 C ATOM 12 OH TYR A 1 6.846 10.440 1.183 1.00 0.00 O ATOM 0 H1 TYR A 1 4.072 14.754 -2.837 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.809 14.532 -1.724 1.00 0.00 H new ATOM 0 H3 TYR A 1 4.224 13.602 -1.598 1.00 0.00 H new ATOM 0 HA TYR A 1 2.484 13.455 -4.027 1.00 0.00 H new ATOM 0 HB2 TYR A 1 3.750 11.233 -4.071 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.809 12.624 -4.194 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.904 13.522 -2.041 1.00 0.00 H new ATOM 0 HD2 TYR A 1 3.939 9.709 -2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.091 12.798 0.012 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.126 8.984 -0.198 1.00 0.00 H new ATOM 0 HH TYR A 1 6.579 9.525 1.409 1.00 0.00 H new ATOM 22 N GLY A 2 0.637 12.470 -2.724 1.00 0.00 N ATOM 23 CA GLY A 2 -0.468 11.749 -2.030 1.00 0.00 C ATOM 24 C GLY A 2 -0.309 10.240 -2.228 1.00 0.00 C ATOM 25 O GLY A 2 0.169 9.783 -3.247 1.00 0.00 O ATOM 0 H GLY A 2 0.339 13.128 -3.444 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.459 11.988 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.431 12.077 -2.422 1.00 0.00 H new ATOM 29 N CYS A 3 -0.713 9.462 -1.260 1.00 0.00 N ATOM 30 CA CYS A 3 -0.592 7.981 -1.391 1.00 0.00 C ATOM 31 C CYS A 3 -1.828 7.297 -0.798 1.00 0.00 C ATOM 32 O CYS A 3 -2.240 7.583 0.308 1.00 0.00 O ATOM 33 CB CYS A 3 0.663 7.609 -0.598 1.00 0.00 C ATOM 34 SG CYS A 3 0.460 8.104 1.132 1.00 0.00 S ATOM 0 H CYS A 3 -1.122 9.788 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.521 7.663 -2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.840 6.535 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.536 8.101 -1.027 1.00 0.00 H new ATOM 39 N LEU A 4 -2.422 6.392 -1.528 1.00 0.00 N ATOM 40 CA LEU A 4 -3.631 5.687 -1.010 1.00 0.00 C ATOM 41 C LEU A 4 -3.899 4.427 -1.832 1.00 0.00 C ATOM 42 O LEU A 4 -3.440 4.287 -2.949 1.00 0.00 O ATOM 43 CB LEU A 4 -4.777 6.686 -1.163 1.00 0.00 C ATOM 44 CG LEU A 4 -5.094 6.868 -2.649 1.00 0.00 C ATOM 45 CD1 LEU A 4 -6.424 6.186 -2.979 1.00 0.00 C ATOM 46 CD2 LEU A 4 -5.195 8.362 -2.968 1.00 0.00 C ATOM 0 H LEU A 4 -2.123 6.110 -2.461 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.510 5.370 0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.659 6.329 -0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.503 7.643 -0.718 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.300 6.419 -3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.647 6.317 -4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.354 5.122 -2.752 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.220 6.632 -2.382 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.421 8.494 -4.026 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.989 8.809 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.248 8.848 -2.736 1.00 0.00 H new ATOM 58 N ASP A 5 -4.633 3.508 -1.277 1.00 0.00 N ATOM 59 CA ASP A 5 -4.932 2.245 -2.000 1.00 0.00 C ATOM 60 C ASP A 5 -5.750 2.521 -3.263 1.00 0.00 C ATOM 61 O ASP A 5 -6.724 3.248 -3.243 1.00 0.00 O ATOM 62 CB ASP A 5 -5.734 1.413 -1.000 1.00 0.00 C ATOM 63 CG ASP A 5 -7.164 1.951 -0.909 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.963 1.602 -1.762 1.00 0.00 O ATOM 65 OD2 ASP A 5 -7.435 2.704 0.012 1.00 0.00 O ATOM 0 H ASP A 5 -5.042 3.578 -0.345 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.029 1.733 -2.332 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.748 0.368 -1.310 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.259 1.448 -0.020 1.00 0.00 H new ATOM 70 N ARG A 6 -5.358 1.938 -4.363 1.00 0.00 N ATOM 71 CA ARG A 6 -6.103 2.152 -5.635 1.00 0.00 C ATOM 72 C ARG A 6 -6.997 0.943 -5.927 1.00 0.00 C ATOM 73 O ARG A 6 -7.717 0.912 -6.906 1.00 0.00 O ATOM 74 CB ARG A 6 -5.023 2.291 -6.708 1.00 0.00 C ATOM 75 CG ARG A 6 -4.388 3.679 -6.619 1.00 0.00 C ATOM 76 CD ARG A 6 -5.097 4.625 -7.591 1.00 0.00 C ATOM 77 NE ARG A 6 -4.677 4.170 -8.946 1.00 0.00 N ATOM 78 CZ ARG A 6 -5.320 4.584 -10.007 1.00 0.00 C ATOM 79 NH1 ARG A 6 -6.334 5.397 -9.885 1.00 0.00 N ATOM 80 NH2 ARG A 6 -4.945 4.184 -11.191 1.00 0.00 N ATOM 0 H ARG A 6 -4.550 1.320 -4.435 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.751 3.028 -5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.262 1.522 -6.574 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.457 2.141 -7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.464 4.061 -5.601 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.326 3.622 -6.859 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.179 4.572 -7.475 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.808 5.661 -7.415 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.886 3.534 -9.047 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.627 5.711 -8.960 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.833 5.718 -10.715 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.152 3.550 -11.288 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.445 4.505 -12.020 1.00 0.00 H new ATOM 94 N ILE A 7 -6.955 -0.054 -5.084 1.00 0.00 N ATOM 95 CA ILE A 7 -7.801 -1.264 -5.313 1.00 0.00 C ATOM 96 C ILE A 7 -8.473 -1.685 -4.007 1.00 0.00 C ATOM 97 O ILE A 7 -8.640 -0.895 -3.100 1.00 0.00 O ATOM 98 CB ILE A 7 -6.863 -2.385 -5.802 1.00 0.00 C ATOM 99 CG1 ILE A 7 -5.412 -1.898 -5.892 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.315 -2.855 -7.185 1.00 0.00 C ATOM 101 CD1 ILE A 7 -4.546 -2.999 -6.503 1.00 0.00 C ATOM 0 H ILE A 7 -6.372 -0.084 -4.247 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.581 -1.059 -6.046 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.910 -3.204 -5.085 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.356 -0.996 -6.501 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.042 -1.637 -4.901 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.654 -3.648 -7.534 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.335 -3.234 -7.125 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.279 -2.019 -7.883 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.514 -2.656 -6.568 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.593 -3.889 -5.876 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.913 -3.238 -7.501 1.00 0.00 H new ATOM 113 N PHE A 8 -8.862 -2.926 -3.905 1.00 0.00 N ATOM 114 CA PHE A 8 -9.527 -3.391 -2.655 1.00 0.00 C ATOM 115 C PHE A 8 -9.093 -4.818 -2.306 1.00 0.00 C ATOM 116 O PHE A 8 -9.587 -5.412 -1.367 1.00 0.00 O ATOM 117 CB PHE A 8 -11.023 -3.340 -2.962 1.00 0.00 C ATOM 118 CG PHE A 8 -11.634 -2.140 -2.278 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.567 -2.021 -0.885 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.265 -1.147 -3.038 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.131 -0.908 -0.251 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.829 -0.034 -2.403 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.763 0.086 -1.010 1.00 0.00 C ATOM 0 H PHE A 8 -8.749 -3.635 -4.629 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.263 -2.772 -1.797 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.183 -3.279 -4.039 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.507 -4.254 -2.619 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.080 -2.787 -0.300 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.316 -1.240 -4.113 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.079 -0.815 0.824 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.315 0.732 -2.988 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.199 0.944 -0.520 1.00 0.00 H new ATOM 133 N VAL A 9 -8.169 -5.374 -3.042 1.00 0.00 N ATOM 134 CA VAL A 9 -7.709 -6.758 -2.732 1.00 0.00 C ATOM 135 C VAL A 9 -6.498 -6.700 -1.800 1.00 0.00 C ATOM 136 O VAL A 9 -5.807 -7.679 -1.599 1.00 0.00 O ATOM 137 CB VAL A 9 -7.324 -7.365 -4.082 1.00 0.00 C ATOM 138 CG1 VAL A 9 -8.417 -7.063 -5.107 1.00 0.00 C ATOM 139 CG2 VAL A 9 -5.999 -6.762 -4.555 1.00 0.00 C ATOM 0 H VAL A 9 -7.714 -4.932 -3.841 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.474 -7.351 -2.231 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.214 -8.444 -3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.143 -7.495 -6.069 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.360 -7.494 -4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.528 -5.984 -5.213 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.725 -7.195 -5.517 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.108 -5.683 -4.661 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.219 -6.979 -3.825 1.00 0.00 H new ATOM 149 N CYS A 10 -6.237 -5.555 -1.232 1.00 0.00 N ATOM 150 CA CYS A 10 -5.072 -5.425 -0.312 1.00 0.00 C ATOM 151 C CYS A 10 -5.147 -6.487 0.789 1.00 0.00 C ATOM 152 O CYS A 10 -4.193 -7.190 1.050 1.00 0.00 O ATOM 153 CB CYS A 10 -5.192 -4.020 0.281 1.00 0.00 C ATOM 154 SG CYS A 10 -5.306 -2.808 -1.057 1.00 0.00 S ATOM 0 H CYS A 10 -6.781 -4.703 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.121 -5.569 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.074 -3.957 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.328 -3.804 0.909 1.00 0.00 H new ATOM 159 N THR A 11 -6.275 -6.611 1.436 1.00 0.00 N ATOM 160 CA THR A 11 -6.403 -7.634 2.514 1.00 0.00 C ATOM 161 C THR A 11 -5.892 -8.987 2.014 1.00 0.00 C ATOM 162 O THR A 11 -5.172 -9.684 2.699 1.00 0.00 O ATOM 163 CB THR A 11 -7.902 -7.697 2.828 1.00 0.00 C ATOM 164 OG1 THR A 11 -8.089 -8.284 4.108 1.00 0.00 O ATOM 165 CG2 THR A 11 -8.632 -8.530 1.770 1.00 0.00 C ATOM 0 H THR A 11 -7.110 -6.051 1.266 1.00 0.00 H new ATOM 0 HA THR A 11 -5.818 -7.383 3.399 1.00 0.00 H new ATOM 0 HB THR A 11 -8.310 -6.686 2.822 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.047 -8.324 4.313 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.696 -8.566 2.006 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.493 -8.075 0.789 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.228 -9.542 1.761 1.00 0.00 H new ATOM 173 N SER A 12 -6.260 -9.356 0.819 1.00 0.00 N ATOM 174 CA SER A 12 -5.798 -10.661 0.265 1.00 0.00 C ATOM 175 C SER A 12 -4.282 -10.639 0.051 1.00 0.00 C ATOM 176 O SER A 12 -3.579 -11.562 0.412 1.00 0.00 O ATOM 177 CB SER A 12 -6.522 -10.798 -1.074 1.00 0.00 C ATOM 178 OG SER A 12 -7.807 -11.367 -0.860 1.00 0.00 O ATOM 0 H SER A 12 -6.861 -8.811 0.201 1.00 0.00 H new ATOM 0 HA SER A 12 -6.013 -11.493 0.935 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.619 -9.822 -1.549 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.942 -11.426 -1.751 1.00 0.00 H new ATOM 0 HG SER A 12 -8.273 -11.454 -1.718 1.00 0.00 H new ATOM 184 N TRP A 13 -3.775 -9.589 -0.536 1.00 0.00 N ATOM 185 CA TRP A 13 -2.307 -9.503 -0.777 1.00 0.00 C ATOM 186 C TRP A 13 -1.545 -9.500 0.553 1.00 0.00 C ATOM 187 O TRP A 13 -0.703 -10.340 0.801 1.00 0.00 O ATOM 188 CB TRP A 13 -2.103 -8.176 -1.502 1.00 0.00 C ATOM 189 CG TRP A 13 -2.548 -8.297 -2.924 1.00 0.00 C ATOM 190 CD1 TRP A 13 -2.880 -9.452 -3.546 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.712 -7.240 -3.910 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.239 -9.168 -4.852 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.151 -7.816 -5.124 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.524 -5.847 -3.867 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.394 -7.038 -6.257 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -2.767 -5.060 -5.003 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.202 -5.653 -6.196 1.00 0.00 C ATOM 0 H TRP A 13 -4.315 -8.786 -0.859 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.938 -10.351 -1.354 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.666 -7.388 -1.002 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.052 -7.889 -1.464 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.867 -10.434 -3.097 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.533 -9.871 -5.531 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.190 -5.379 -2.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.728 -7.501 -7.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.618 -3.991 -4.958 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.389 -5.042 -7.067 1.00 0.00 H new ATOM 208 N ALA A 14 -1.831 -8.555 1.407 1.00 0.00 N ATOM 209 CA ALA A 14 -1.120 -8.489 2.717 1.00 0.00 C ATOM 210 C ALA A 14 -1.225 -9.827 3.456 1.00 0.00 C ATOM 211 O ALA A 14 -0.476 -10.101 4.373 1.00 0.00 O ATOM 212 CB ALA A 14 -1.839 -7.390 3.498 1.00 0.00 C ATOM 0 H ALA A 14 -2.527 -7.825 1.254 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.057 -8.281 2.596 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.375 -7.277 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.767 -6.449 2.952 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.888 -7.658 3.622 1.00 0.00 H new ATOM 218 N ARG A 15 -2.152 -10.660 3.069 1.00 0.00 N ATOM 219 CA ARG A 15 -2.305 -11.976 3.755 1.00 0.00 C ATOM 220 C ARG A 15 -1.366 -13.018 3.137 1.00 0.00 C ATOM 221 O ARG A 15 -1.324 -14.155 3.561 1.00 0.00 O ATOM 222 CB ARG A 15 -3.767 -12.371 3.532 1.00 0.00 C ATOM 223 CG ARG A 15 -4.070 -13.668 4.287 1.00 0.00 C ATOM 224 CD ARG A 15 -3.945 -13.423 5.794 1.00 0.00 C ATOM 225 NE ARG A 15 -4.341 -14.715 6.424 1.00 0.00 N ATOM 226 CZ ARG A 15 -3.483 -15.697 6.509 1.00 0.00 C ATOM 227 NH1 ARG A 15 -2.271 -15.556 6.045 1.00 0.00 N ATOM 228 NH2 ARG A 15 -3.841 -16.827 7.056 1.00 0.00 N ATOM 0 H ARG A 15 -2.810 -10.487 2.309 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.053 -11.917 4.814 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.426 -11.575 3.878 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.960 -12.505 2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.075 -14.015 4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.379 -14.452 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.927 -13.146 6.067 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.594 -12.610 6.118 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.286 -14.833 6.790 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.989 -14.676 5.613 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.606 -16.326 6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.789 -16.942 7.416 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.173 -17.595 7.124 1.00 0.00 H new ATOM 242 N LYS A 16 -0.609 -12.641 2.141 1.00 0.00 N ATOM 243 CA LYS A 16 0.322 -13.621 1.507 1.00 0.00 C ATOM 244 C LYS A 16 1.741 -13.046 1.446 1.00 0.00 C ATOM 245 O LYS A 16 2.603 -13.569 0.766 1.00 0.00 O ATOM 246 CB LYS A 16 -0.230 -13.841 0.098 1.00 0.00 C ATOM 247 CG LYS A 16 -1.567 -14.582 0.183 1.00 0.00 C ATOM 248 CD LYS A 16 -1.325 -16.024 0.631 1.00 0.00 C ATOM 249 CE LYS A 16 -1.208 -16.927 -0.599 1.00 0.00 C ATOM 250 NZ LYS A 16 0.200 -17.412 -0.588 1.00 0.00 N ATOM 0 H LYS A 16 -0.594 -11.703 1.741 1.00 0.00 H new ATOM 0 HA LYS A 16 0.383 -14.552 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.364 -12.883 -0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.480 -14.417 -0.496 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.230 -14.078 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.064 -14.570 -0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.414 -16.083 1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.144 -16.361 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.912 -17.758 -0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.429 -16.378 -1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.358 -18.038 -1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.847 -16.600 -0.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.380 -17.937 0.292 1.00 0.00 H new ATOM 264 N GLY A 17 1.993 -11.976 2.152 1.00 0.00 N ATOM 265 CA GLY A 17 3.357 -11.374 2.133 1.00 0.00 C ATOM 266 C GLY A 17 3.526 -10.512 0.881 1.00 0.00 C ATOM 267 O GLY A 17 4.627 -10.241 0.446 1.00 0.00 O ATOM 0 H GLY A 17 1.314 -11.494 2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.509 -10.768 3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.112 -12.160 2.149 1.00 0.00 H new ATOM 271 N PHE A 18 2.443 -10.079 0.296 1.00 0.00 N ATOM 272 CA PHE A 18 2.547 -9.234 -0.928 1.00 0.00 C ATOM 273 C PHE A 18 3.375 -7.979 -0.638 1.00 0.00 C ATOM 274 O PHE A 18 3.949 -7.385 -1.529 1.00 0.00 O ATOM 275 CB PHE A 18 1.105 -8.863 -1.277 1.00 0.00 C ATOM 276 CG PHE A 18 0.912 -8.925 -2.775 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.928 -10.160 -3.432 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.719 -7.744 -3.504 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.751 -10.216 -4.821 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.542 -7.801 -4.892 1.00 0.00 C ATOM 281 CZ PHE A 18 0.558 -9.037 -5.550 1.00 0.00 C ATOM 0 H PHE A 18 1.493 -10.273 0.611 1.00 0.00 H new ATOM 0 HA PHE A 18 3.042 -9.754 -1.748 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.414 -9.546 -0.783 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.879 -7.861 -0.912 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.077 -11.070 -2.869 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.707 -6.791 -2.996 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.764 -11.169 -5.329 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.393 -6.892 -5.455 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.421 -9.080 -6.620 1.00 0.00 H new ATOM 291 N CYS A 19 3.448 -7.570 0.601 1.00 0.00 N ATOM 292 CA CYS A 19 4.246 -6.354 0.936 1.00 0.00 C ATOM 293 C CYS A 19 5.741 -6.659 0.813 1.00 0.00 C ATOM 294 O CYS A 19 6.575 -5.789 0.963 1.00 0.00 O ATOM 295 CB CYS A 19 3.894 -6.018 2.385 1.00 0.00 C ATOM 296 SG CYS A 19 2.133 -5.622 2.509 1.00 0.00 S ATOM 0 H CYS A 19 2.992 -8.023 1.393 1.00 0.00 H new ATOM 0 HA CYS A 19 4.025 -5.525 0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.133 -6.862 3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.492 -5.173 2.728 1.00 0.00 H new ATOM 301 N ASP A 20 6.083 -7.891 0.544 1.00 0.00 N ATOM 302 CA ASP A 20 7.522 -8.254 0.411 1.00 0.00 C ATOM 303 C ASP A 20 7.804 -8.784 -0.996 1.00 0.00 C ATOM 304 O ASP A 20 8.241 -8.060 -1.867 1.00 0.00 O ATOM 305 CB ASP A 20 7.751 -9.351 1.452 1.00 0.00 C ATOM 306 CG ASP A 20 7.615 -8.762 2.857 1.00 0.00 C ATOM 307 OD1 ASP A 20 6.630 -8.085 3.101 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.496 -9.000 3.665 1.00 0.00 O ATOM 0 H ASP A 20 5.427 -8.661 0.411 1.00 0.00 H new ATOM 0 HA ASP A 20 8.180 -7.399 0.567 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.029 -10.155 1.312 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.742 -9.787 1.324 1.00 0.00 H new ATOM 313 N VAL A 21 7.556 -10.044 -1.228 1.00 0.00 N ATOM 314 CA VAL A 21 7.812 -10.618 -2.580 1.00 0.00 C ATOM 315 C VAL A 21 7.165 -9.747 -3.663 1.00 0.00 C ATOM 316 O VAL A 21 7.755 -9.483 -4.692 1.00 0.00 O ATOM 317 CB VAL A 21 7.179 -12.012 -2.558 1.00 0.00 C ATOM 318 CG1 VAL A 21 8.061 -12.958 -1.740 1.00 0.00 C ATOM 319 CG2 VAL A 21 5.782 -11.951 -1.929 1.00 0.00 C ATOM 0 H VAL A 21 7.187 -10.701 -0.540 1.00 0.00 H new ATOM 0 HA VAL A 21 8.877 -10.663 -2.807 1.00 0.00 H new ATOM 0 HB VAL A 21 7.093 -12.377 -3.581 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.612 -13.951 -1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.051 -13.015 -2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.149 -12.583 -0.721 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.343 -12.949 -1.920 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.859 -11.579 -0.907 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.149 -11.282 -2.512 1.00 0.00 H new ATOM 329 N ARG A 22 5.961 -9.297 -3.443 1.00 0.00 N ATOM 330 CA ARG A 22 5.283 -8.445 -4.463 1.00 0.00 C ATOM 331 C ARG A 22 5.378 -6.969 -4.070 1.00 0.00 C ATOM 332 O ARG A 22 4.840 -6.109 -4.733 1.00 0.00 O ATOM 333 CB ARG A 22 3.829 -8.914 -4.474 1.00 0.00 C ATOM 334 CG ARG A 22 3.779 -10.395 -4.852 1.00 0.00 C ATOM 335 CD ARG A 22 3.581 -10.536 -6.366 1.00 0.00 C ATOM 336 NE ARG A 22 4.632 -11.503 -6.803 1.00 0.00 N ATOM 337 CZ ARG A 22 5.772 -11.089 -7.307 1.00 0.00 C ATOM 338 NH1 ARG A 22 6.026 -9.813 -7.445 1.00 0.00 N ATOM 339 NH2 ARG A 22 6.666 -11.965 -7.677 1.00 0.00 N ATOM 0 H ARG A 22 5.416 -9.482 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 22 5.742 -8.536 -5.447 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.378 -8.762 -3.493 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.250 -8.325 -5.186 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.702 -10.889 -4.549 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.964 -10.888 -4.322 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.583 -10.905 -6.601 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.693 -9.576 -6.870 1.00 0.00 H new ATOM 0 HE ARG A 22 4.461 -12.504 -6.708 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.333 -9.121 -7.159 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.917 -9.510 -7.838 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.476 -12.962 -7.574 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.554 -11.653 -8.069 1.00 0.00 H new ATOM 353 N GLN A 23 6.045 -6.677 -2.987 1.00 0.00 N ATOM 354 CA GLN A 23 6.174 -5.260 -2.527 1.00 0.00 C ATOM 355 C GLN A 23 6.321 -4.287 -3.708 1.00 0.00 C ATOM 356 O GLN A 23 5.978 -3.126 -3.603 1.00 0.00 O ATOM 357 CB GLN A 23 7.435 -5.241 -1.657 1.00 0.00 C ATOM 358 CG GLN A 23 8.681 -5.419 -2.532 1.00 0.00 C ATOM 359 CD GLN A 23 9.537 -4.153 -2.473 1.00 0.00 C ATOM 360 OE1 GLN A 23 9.044 -3.061 -2.676 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.810 -4.255 -2.202 1.00 0.00 N ATOM 0 H GLN A 23 6.511 -7.364 -2.394 1.00 0.00 H new ATOM 0 HA GLN A 23 5.285 -4.937 -1.985 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.496 -4.299 -1.111 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.386 -6.037 -0.914 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.259 -6.277 -2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.388 -5.624 -3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.223 -5.172 -2.032 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.391 -3.418 -2.161 1.00 0.00 H new ATOM 370 N ARG A 24 6.836 -4.734 -4.822 1.00 0.00 N ATOM 371 CA ARG A 24 7.005 -3.808 -5.983 1.00 0.00 C ATOM 372 C ARG A 24 5.656 -3.509 -6.646 1.00 0.00 C ATOM 373 O ARG A 24 5.558 -2.672 -7.520 1.00 0.00 O ATOM 374 CB ARG A 24 7.924 -4.549 -6.952 1.00 0.00 C ATOM 375 CG ARG A 24 8.640 -3.535 -7.846 1.00 0.00 C ATOM 376 CD ARG A 24 7.874 -3.385 -9.162 1.00 0.00 C ATOM 377 NE ARG A 24 8.849 -3.777 -10.218 1.00 0.00 N ATOM 378 CZ ARG A 24 8.657 -3.414 -11.458 1.00 0.00 C ATOM 379 NH1 ARG A 24 7.616 -2.693 -11.778 1.00 0.00 N ATOM 380 NH2 ARG A 24 9.509 -3.772 -12.380 1.00 0.00 N ATOM 0 H ARG A 24 7.146 -5.693 -4.980 1.00 0.00 H new ATOM 0 HA ARG A 24 7.419 -2.847 -5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.653 -5.142 -6.399 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.345 -5.243 -7.561 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.707 -2.572 -7.340 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.660 -3.864 -8.042 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.992 -4.025 -9.181 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.528 -2.361 -9.304 1.00 0.00 H new ATOM 0 HE ARG A 24 9.669 -4.331 -9.972 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.950 -2.412 -11.059 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.469 -2.411 -12.747 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.323 -4.334 -12.132 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.361 -3.489 -13.349 1.00 0.00 H new ATOM 394 N LEU A 25 4.618 -4.185 -6.240 1.00 0.00 N ATOM 395 CA LEU A 25 3.282 -3.936 -6.852 1.00 0.00 C ATOM 396 C LEU A 25 2.435 -3.043 -5.939 1.00 0.00 C ATOM 397 O LEU A 25 2.137 -1.912 -6.268 1.00 0.00 O ATOM 398 CB LEU A 25 2.647 -5.320 -6.992 1.00 0.00 C ATOM 399 CG LEU A 25 1.292 -5.189 -7.689 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.490 -4.582 -9.078 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.655 -6.573 -7.825 1.00 0.00 C ATOM 0 H LEU A 25 4.636 -4.899 -5.512 1.00 0.00 H new ATOM 0 HA LEU A 25 3.357 -3.423 -7.811 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.302 -5.976 -7.566 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.521 -5.775 -6.010 1.00 0.00 H new ATOM 0 HG LEU A 25 0.640 -4.544 -7.100 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.525 -4.488 -9.575 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.946 -3.597 -8.983 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.141 -5.228 -9.668 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.311 -6.482 -8.322 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.307 -7.217 -8.415 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.515 -7.008 -6.835 1.00 0.00 H new ATOM 413 N MET A 26 2.046 -3.541 -4.796 1.00 0.00 N ATOM 414 CA MET A 26 1.217 -2.718 -3.866 1.00 0.00 C ATOM 415 C MET A 26 1.807 -1.312 -3.734 1.00 0.00 C ATOM 416 O MET A 26 1.101 -0.326 -3.805 1.00 0.00 O ATOM 417 CB MET A 26 1.268 -3.453 -2.526 1.00 0.00 C ATOM 418 CG MET A 26 -0.098 -4.077 -2.243 1.00 0.00 C ATOM 419 SD MET A 26 -0.411 -4.065 -0.461 1.00 0.00 S ATOM 420 CE MET A 26 -0.396 -5.856 -0.226 1.00 0.00 C ATOM 0 H MET A 26 2.266 -4.481 -4.466 1.00 0.00 H new ATOM 0 HA MET A 26 0.194 -2.599 -4.223 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.036 -4.226 -2.551 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.537 -2.761 -1.728 1.00 0.00 H new ATOM 0 HG2 MET A 26 -0.878 -3.521 -2.764 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.128 -5.099 -2.621 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.284 -6.157 0.330 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.391 -6.350 -1.197 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.496 -6.142 0.331 1.00 0.00 H new ATOM 430 N LYS A 27 3.097 -1.214 -3.545 1.00 0.00 N ATOM 431 CA LYS A 27 3.737 0.127 -3.414 1.00 0.00 C ATOM 432 C LYS A 27 3.130 1.100 -4.427 1.00 0.00 C ATOM 433 O LYS A 27 3.109 2.297 -4.220 1.00 0.00 O ATOM 434 CB LYS A 27 5.216 -0.116 -3.723 1.00 0.00 C ATOM 435 CG LYS A 27 5.940 1.223 -3.903 1.00 0.00 C ATOM 436 CD LYS A 27 6.828 1.157 -5.146 1.00 0.00 C ATOM 437 CE LYS A 27 6.487 2.320 -6.078 1.00 0.00 C ATOM 438 NZ LYS A 27 7.727 3.140 -6.129 1.00 0.00 N ATOM 0 H LYS A 27 3.735 -2.007 -3.476 1.00 0.00 H new ATOM 0 HA LYS A 27 3.591 0.565 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.677 -0.682 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.313 -0.716 -4.628 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.215 2.031 -4.003 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.544 1.444 -3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.878 1.203 -4.859 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.680 0.208 -5.662 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.207 1.964 -7.069 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.645 2.899 -5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.575 3.960 -6.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.965 3.470 -5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.509 2.564 -6.501 1.00 0.00 H new ATOM 452 N ARG A 28 2.640 0.593 -5.525 1.00 0.00 N ATOM 453 CA ARG A 28 2.040 1.486 -6.555 1.00 0.00 C ATOM 454 C ARG A 28 0.511 1.478 -6.457 1.00 0.00 C ATOM 455 O ARG A 28 -0.144 2.436 -6.813 1.00 0.00 O ATOM 456 CB ARG A 28 2.490 0.894 -7.892 1.00 0.00 C ATOM 457 CG ARG A 28 4.017 0.811 -7.922 1.00 0.00 C ATOM 458 CD ARG A 28 4.511 0.950 -9.365 1.00 0.00 C ATOM 459 NE ARG A 28 5.981 0.731 -9.282 1.00 0.00 N ATOM 460 CZ ARG A 28 6.725 0.841 -10.351 1.00 0.00 C ATOM 461 NH1 ARG A 28 6.184 1.143 -11.501 1.00 0.00 N ATOM 462 NH2 ARG A 28 8.012 0.649 -10.268 1.00 0.00 N ATOM 0 H ARG A 28 2.629 -0.401 -5.753 1.00 0.00 H new ATOM 0 HA ARG A 28 2.354 2.522 -6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.058 -0.098 -8.027 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.132 1.512 -8.715 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.446 1.599 -7.303 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.348 -0.140 -7.504 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.037 0.217 -10.018 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.279 1.935 -9.770 1.00 0.00 H new ATOM 0 HE ARG A 28 6.409 0.494 -8.387 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.177 1.294 -11.567 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.768 1.228 -12.333 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.436 0.414 -9.371 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.595 0.734 -11.101 1.00 0.00 H new ATOM 476 N LEU A 29 -0.064 0.403 -5.993 1.00 0.00 N ATOM 477 CA LEU A 29 -1.550 0.340 -5.896 1.00 0.00 C ATOM 478 C LEU A 29 -2.019 0.463 -4.442 1.00 0.00 C ATOM 479 O LEU A 29 -2.825 1.311 -4.113 1.00 0.00 O ATOM 480 CB LEU A 29 -1.917 -1.032 -6.462 1.00 0.00 C ATOM 481 CG LEU A 29 -1.191 -1.249 -7.793 1.00 0.00 C ATOM 482 CD1 LEU A 29 -0.435 -2.578 -7.756 1.00 0.00 C ATOM 483 CD2 LEU A 29 -2.215 -1.278 -8.927 1.00 0.00 C ATOM 0 H LEU A 29 0.429 -0.432 -5.678 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.026 1.158 -6.438 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.642 -1.814 -5.754 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.995 -1.100 -6.609 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.483 -0.436 -7.958 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.081 -2.730 -8.704 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.294 -2.560 -6.946 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.140 -3.393 -7.592 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.702 -1.432 -9.876 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.921 -2.092 -8.759 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.754 -0.331 -8.955 1.00 0.00 H new ATOM 495 N CYS A 30 -1.534 -0.379 -3.570 1.00 0.00 N ATOM 496 CA CYS A 30 -1.973 -0.302 -2.145 1.00 0.00 C ATOM 497 C CYS A 30 -0.776 -0.083 -1.216 1.00 0.00 C ATOM 498 O CYS A 30 -0.230 -1.021 -0.671 1.00 0.00 O ATOM 499 CB CYS A 30 -2.632 -1.650 -1.864 1.00 0.00 C ATOM 500 SG CYS A 30 -3.898 -1.438 -0.589 1.00 0.00 S ATOM 0 H CYS A 30 -0.857 -1.113 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.652 0.533 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.079 -2.047 -2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.885 -2.372 -1.535 1.00 0.00 H new ATOM 505 N PRO A 31 -0.416 1.163 -1.067 1.00 0.00 N ATOM 506 CA PRO A 31 0.717 1.531 -0.194 1.00 0.00 C ATOM 507 C PRO A 31 0.254 1.632 1.263 1.00 0.00 C ATOM 508 O PRO A 31 1.050 1.743 2.173 1.00 0.00 O ATOM 509 CB PRO A 31 1.132 2.903 -0.718 1.00 0.00 C ATOM 510 CG PRO A 31 -0.096 3.475 -1.364 1.00 0.00 C ATOM 511 CD PRO A 31 -1.027 2.333 -1.699 1.00 0.00 C ATOM 0 HA PRO A 31 1.528 0.803 -0.211 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.483 3.542 0.092 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.949 2.819 -1.435 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.586 4.180 -0.693 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.170 4.026 -2.266 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.031 2.513 -1.314 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.119 2.199 -2.777 1.00 0.00 H new ATOM 519 N ARG A 32 -1.034 1.603 1.486 1.00 0.00 N ATOM 520 CA ARG A 32 -1.557 1.706 2.880 1.00 0.00 C ATOM 521 C ARG A 32 -1.299 0.409 3.651 1.00 0.00 C ATOM 522 O ARG A 32 -0.739 0.415 4.730 1.00 0.00 O ATOM 523 CB ARG A 32 -3.060 1.937 2.717 1.00 0.00 C ATOM 524 CG ARG A 32 -3.568 2.838 3.844 1.00 0.00 C ATOM 525 CD ARG A 32 -3.991 4.190 3.263 1.00 0.00 C ATOM 526 NE ARG A 32 -2.982 5.157 3.776 1.00 0.00 N ATOM 527 CZ ARG A 32 -3.015 5.540 5.024 1.00 0.00 C ATOM 528 NH1 ARG A 32 -3.935 5.077 5.828 1.00 0.00 N ATOM 529 NH2 ARG A 32 -2.128 6.385 5.469 1.00 0.00 N ATOM 0 H ARG A 32 -1.747 1.512 0.762 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.073 2.505 3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.264 2.397 1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.588 0.984 2.734 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.411 2.367 4.349 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.787 2.979 4.591 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.999 4.167 2.173 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.997 4.461 3.583 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.263 5.521 3.151 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.629 4.415 5.481 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.959 5.377 6.802 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.409 6.747 4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.153 6.685 6.444 1.00 0.00 H new ATOM 543 N SER A 33 -1.714 -0.702 3.109 1.00 0.00 N ATOM 544 CA SER A 33 -1.502 -2.000 3.810 1.00 0.00 C ATOM 545 C SER A 33 -0.046 -2.134 4.264 1.00 0.00 C ATOM 546 O SER A 33 0.234 -2.345 5.428 1.00 0.00 O ATOM 547 CB SER A 33 -1.842 -3.068 2.772 1.00 0.00 C ATOM 548 OG SER A 33 -1.692 -4.355 3.356 1.00 0.00 O ATOM 0 H SER A 33 -2.191 -0.768 2.210 1.00 0.00 H new ATOM 0 HA SER A 33 -2.117 -2.088 4.705 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.864 -2.934 2.417 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.188 -2.971 1.906 1.00 0.00 H new ATOM 0 HG SER A 33 -0.775 -4.671 3.219 1.00 0.00 H new ATOM 554 N CYS A 34 0.886 -2.022 3.357 1.00 0.00 N ATOM 555 CA CYS A 34 2.323 -2.151 3.744 1.00 0.00 C ATOM 556 C CYS A 34 2.899 -0.775 4.092 1.00 0.00 C ATOM 557 O CYS A 34 4.042 -0.652 4.486 1.00 0.00 O ATOM 558 CB CYS A 34 3.049 -2.724 2.517 1.00 0.00 C ATOM 559 SG CYS A 34 1.962 -3.838 1.581 1.00 0.00 S ATOM 0 H CYS A 34 0.717 -1.847 2.366 1.00 0.00 H new ATOM 0 HA CYS A 34 2.442 -2.794 4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.382 -1.910 1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.941 -3.263 2.836 1.00 0.00 H new ATOM 564 N ASP A 35 2.120 0.262 3.942 1.00 0.00 N ATOM 565 CA ASP A 35 2.630 1.627 4.257 1.00 0.00 C ATOM 566 C ASP A 35 3.872 1.932 3.417 1.00 0.00 C ATOM 567 O ASP A 35 4.895 2.343 3.928 1.00 0.00 O ATOM 568 CB ASP A 35 2.987 1.587 5.741 1.00 0.00 C ATOM 569 CG ASP A 35 1.779 1.103 6.544 1.00 0.00 C ATOM 570 OD1 ASP A 35 0.879 1.899 6.758 1.00 0.00 O ATOM 571 OD2 ASP A 35 1.773 -0.053 6.932 1.00 0.00 O ATOM 0 H ASP A 35 1.154 0.223 3.616 1.00 0.00 H new ATOM 0 HA ASP A 35 1.896 2.402 4.036 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.835 0.922 5.904 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.289 2.578 6.080 1.00 0.00 H new ATOM 576 N PHE A 36 3.791 1.730 2.131 1.00 0.00 N ATOM 577 CA PHE A 36 4.969 2.005 1.258 1.00 0.00 C ATOM 578 C PHE A 36 5.113 3.512 1.016 1.00 0.00 C ATOM 579 O PHE A 36 6.099 3.970 0.472 1.00 0.00 O ATOM 580 CB PHE A 36 4.666 1.285 -0.057 1.00 0.00 C ATOM 581 CG PHE A 36 4.797 -0.211 0.133 1.00 0.00 C ATOM 582 CD1 PHE A 36 5.858 -0.737 0.881 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.859 -1.073 -0.449 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.978 -2.122 1.048 1.00 0.00 C ATOM 585 CE2 PHE A 36 3.981 -2.457 -0.284 1.00 0.00 C ATOM 586 CZ PHE A 36 5.040 -2.982 0.465 1.00 0.00 C ATOM 0 H PHE A 36 2.962 1.387 1.646 1.00 0.00 H new ATOM 0 HA PHE A 36 5.901 1.663 1.709 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.659 1.531 -0.393 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.352 1.623 -0.833 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.584 -0.074 1.329 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.040 -0.669 -1.026 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.795 -2.527 1.627 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.258 -3.120 -0.735 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.134 -4.050 0.593 1.00 0.00 H new ATOM 596 N CYS A 37 4.138 4.286 1.410 1.00 0.00 N ATOM 597 CA CYS A 37 4.223 5.760 1.193 1.00 0.00 C ATOM 598 C CYS A 37 4.732 6.452 2.465 1.00 0.00 C ATOM 599 O CYS A 37 4.587 5.938 3.557 1.00 0.00 O ATOM 600 CB CYS A 37 2.782 6.179 0.812 1.00 0.00 C ATOM 601 SG CYS A 37 2.016 7.233 2.082 1.00 0.00 S ATOM 602 OXT CYS A 37 5.325 7.610 2.367 1.00 0.00 O ATOM 0 H CYS A 37 3.288 3.963 1.872 1.00 0.00 H new ATOM 0 HA CYS A 37 4.927 6.046 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.800 6.712 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.172 5.287 0.666 1.00 0.00 H new TER 608 CYS A 37