USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) 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= 0.213 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -3.86! C(o=-3.9!,f=-15!) USER MOD Single : A 26 MET CE :methyl 165:sc= -0.0495 (180deg=-0.167) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 161:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.887 12.640 0.115 1.00 0.00 N ATOM 2 CA TYR A 1 2.918 12.654 1.250 1.00 0.00 C ATOM 3 C TYR A 1 1.485 12.528 0.723 1.00 0.00 C ATOM 4 O TYR A 1 0.640 13.361 0.986 1.00 0.00 O ATOM 5 CB TYR A 1 3.125 14.006 1.930 1.00 0.00 C ATOM 6 CG TYR A 1 4.081 13.847 3.089 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.917 12.791 3.993 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.130 14.758 3.258 1.00 0.00 C ATOM 9 CE1 TYR A 1 4.804 12.646 5.068 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.016 14.612 4.331 1.00 0.00 C ATOM 11 CZ TYR A 1 5.853 13.558 5.236 1.00 0.00 C ATOM 12 OH TYR A 1 6.727 13.417 6.295 1.00 0.00 O ATOM 0 H1 TYR A 1 4.855 12.726 0.484 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.794 11.747 -0.409 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.687 13.438 -0.522 1.00 0.00 H new ATOM 0 HA TYR A 1 3.075 11.824 1.939 1.00 0.00 H new ATOM 0 HB2 TYR A 1 3.520 14.728 1.215 1.00 0.00 H new ATOM 0 HB3 TYR A 1 2.171 14.397 2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 1 3.107 12.088 3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.255 15.573 2.561 1.00 0.00 H new ATOM 0 HE1 TYR A 1 4.679 11.832 5.766 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.827 15.314 4.461 1.00 0.00 H new ATOM 0 HH TYR A 1 7.396 14.132 6.264 1.00 0.00 H new ATOM 22 N GLY A 2 1.208 11.493 -0.022 1.00 0.00 N ATOM 23 CA GLY A 2 -0.167 11.310 -0.569 1.00 0.00 C ATOM 24 C GLY A 2 -0.254 9.961 -1.283 1.00 0.00 C ATOM 25 O GLY A 2 -0.373 9.892 -2.491 1.00 0.00 O ATOM 0 H GLY A 2 1.876 10.765 -0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.900 11.355 0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.405 12.117 -1.262 1.00 0.00 H new ATOM 29 N CYS A 3 -0.189 8.884 -0.548 1.00 0.00 N ATOM 30 CA CYS A 3 -0.262 7.538 -1.186 1.00 0.00 C ATOM 31 C CYS A 3 -1.573 6.843 -0.811 1.00 0.00 C ATOM 32 O CYS A 3 -2.099 7.025 0.268 1.00 0.00 O ATOM 33 CB CYS A 3 0.931 6.769 -0.619 1.00 0.00 C ATOM 34 SG CYS A 3 0.833 6.749 1.189 1.00 0.00 S ATOM 0 H CYS A 3 -0.088 8.878 0.467 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.234 7.595 -2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.937 5.750 -1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.863 7.236 -0.938 1.00 0.00 H new ATOM 39 N LEU A 4 -2.100 6.041 -1.696 1.00 0.00 N ATOM 40 CA LEU A 4 -3.374 5.327 -1.392 1.00 0.00 C ATOM 41 C LEU A 4 -3.597 4.195 -2.399 1.00 0.00 C ATOM 42 O LEU A 4 -3.121 4.237 -3.515 1.00 0.00 O ATOM 43 CB LEU A 4 -4.469 6.386 -1.517 1.00 0.00 C ATOM 44 CG LEU A 4 -4.562 6.861 -2.968 1.00 0.00 C ATOM 45 CD1 LEU A 4 -6.001 6.708 -3.464 1.00 0.00 C ATOM 46 CD2 LEU A 4 -4.147 8.333 -3.051 1.00 0.00 C ATOM 0 H LEU A 4 -1.704 5.849 -2.616 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.366 4.873 -0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.426 5.973 -1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.250 7.229 -0.861 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.898 6.261 -3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.067 7.046 -4.498 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.297 5.660 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.666 7.308 -2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.213 8.672 -4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.811 8.934 -2.429 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.121 8.442 -2.698 1.00 0.00 H new ATOM 58 N ASP A 5 -4.312 3.181 -2.003 1.00 0.00 N ATOM 59 CA ASP A 5 -4.565 2.035 -2.918 1.00 0.00 C ATOM 60 C ASP A 5 -5.705 2.361 -3.888 1.00 0.00 C ATOM 61 O ASP A 5 -6.327 3.402 -3.806 1.00 0.00 O ATOM 62 CB ASP A 5 -4.955 0.883 -1.993 1.00 0.00 C ATOM 63 CG ASP A 5 -6.386 1.091 -1.489 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.302 0.916 -2.276 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.540 1.421 -0.323 1.00 0.00 O ATOM 0 H ASP A 5 -4.735 3.096 -1.079 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.697 1.795 -3.532 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.880 -0.065 -2.525 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.266 0.831 -1.150 1.00 0.00 H new ATOM 70 N ARG A 6 -5.982 1.475 -4.807 1.00 0.00 N ATOM 71 CA ARG A 6 -7.080 1.729 -5.783 1.00 0.00 C ATOM 72 C ARG A 6 -7.908 0.459 -5.995 1.00 0.00 C ATOM 73 O ARG A 6 -8.796 0.419 -6.824 1.00 0.00 O ATOM 74 CB ARG A 6 -6.370 2.121 -7.079 1.00 0.00 C ATOM 75 CG ARG A 6 -6.024 3.611 -7.044 1.00 0.00 C ATOM 76 CD ARG A 6 -5.916 4.142 -8.476 1.00 0.00 C ATOM 77 NE ARG A 6 -7.166 4.925 -8.690 1.00 0.00 N ATOM 78 CZ ARG A 6 -7.561 5.213 -9.901 1.00 0.00 C ATOM 79 NH1 ARG A 6 -6.866 4.812 -10.932 1.00 0.00 N ATOM 80 NH2 ARG A 6 -8.656 5.903 -10.081 1.00 0.00 N ATOM 0 H ARG A 6 -5.495 0.586 -4.924 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.766 2.502 -5.438 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.463 1.529 -7.202 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.009 1.906 -7.935 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.790 4.161 -6.497 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.083 3.765 -6.515 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.032 4.767 -8.600 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.833 3.327 -9.195 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.714 5.237 -7.888 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.012 4.272 -10.793 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.178 5.039 -11.876 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.200 6.215 -9.277 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.967 6.129 -11.026 1.00 0.00 H new ATOM 94 N ILE A 7 -7.627 -0.581 -5.256 1.00 0.00 N ATOM 95 CA ILE A 7 -8.405 -1.846 -5.427 1.00 0.00 C ATOM 96 C ILE A 7 -8.696 -2.481 -4.062 1.00 0.00 C ATOM 97 O ILE A 7 -8.250 -2.004 -3.038 1.00 0.00 O ATOM 98 CB ILE A 7 -7.511 -2.749 -6.278 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.237 -3.096 -5.494 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.146 -2.016 -7.572 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.138 -3.565 -6.452 1.00 0.00 C ATOM 0 H ILE A 7 -6.897 -0.611 -4.545 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.372 -1.679 -5.901 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.040 -3.671 -6.521 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.896 -2.224 -4.936 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.451 -3.877 -4.765 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.508 -2.654 -8.184 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.055 -1.776 -8.123 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.614 -1.096 -7.331 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.240 -3.808 -5.884 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.478 -4.450 -6.990 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.913 -2.771 -7.164 1.00 0.00 H new ATOM 113 N PHE A 8 -9.457 -3.545 -4.036 1.00 0.00 N ATOM 114 CA PHE A 8 -9.789 -4.192 -2.730 1.00 0.00 C ATOM 115 C PHE A 8 -8.972 -5.473 -2.515 1.00 0.00 C ATOM 116 O PHE A 8 -8.953 -6.029 -1.435 1.00 0.00 O ATOM 117 CB PHE A 8 -11.286 -4.507 -2.816 1.00 0.00 C ATOM 118 CG PHE A 8 -11.505 -5.801 -3.572 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.501 -7.020 -2.885 1.00 0.00 C ATOM 120 CD2 PHE A 8 -11.712 -5.777 -4.957 1.00 0.00 C ATOM 121 CE1 PHE A 8 -11.705 -8.218 -3.583 1.00 0.00 C ATOM 122 CE2 PHE A 8 -11.914 -6.975 -5.653 1.00 0.00 C ATOM 123 CZ PHE A 8 -11.911 -8.195 -4.967 1.00 0.00 C ATOM 0 H PHE A 8 -9.862 -3.993 -4.858 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.551 -3.543 -1.887 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.706 -4.587 -1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.809 -3.692 -3.317 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.341 -7.038 -1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.716 -4.836 -5.487 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.703 -9.159 -3.053 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.072 -6.958 -6.721 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.068 -9.118 -5.505 1.00 0.00 H new ATOM 133 N VAL A 9 -8.303 -5.951 -3.525 1.00 0.00 N ATOM 134 CA VAL A 9 -7.503 -7.197 -3.353 1.00 0.00 C ATOM 135 C VAL A 9 -6.230 -6.911 -2.547 1.00 0.00 C ATOM 136 O VAL A 9 -5.414 -7.784 -2.325 1.00 0.00 O ATOM 137 CB VAL A 9 -7.158 -7.651 -4.771 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.361 -6.558 -5.482 1.00 0.00 C ATOM 139 CG2 VAL A 9 -6.323 -8.929 -4.696 1.00 0.00 C ATOM 0 H VAL A 9 -8.274 -5.537 -4.457 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.052 -7.964 -2.806 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.075 -7.843 -5.328 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.117 -6.885 -6.493 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.956 -5.646 -5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.441 -6.362 -4.932 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.073 -9.260 -5.704 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.406 -8.732 -4.140 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.894 -9.708 -4.190 1.00 0.00 H new ATOM 149 N CYS A 10 -6.054 -5.694 -2.109 1.00 0.00 N ATOM 150 CA CYS A 10 -4.838 -5.346 -1.319 1.00 0.00 C ATOM 151 C CYS A 10 -4.854 -6.049 0.036 1.00 0.00 C ATOM 152 O CYS A 10 -3.921 -6.736 0.403 1.00 0.00 O ATOM 153 CB CYS A 10 -4.928 -3.832 -1.121 1.00 0.00 C ATOM 154 SG CYS A 10 -3.792 -3.301 0.186 1.00 0.00 S ATOM 0 H CYS A 10 -6.703 -4.922 -2.265 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.922 -5.653 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.685 -3.321 -2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.949 -3.552 -0.861 1.00 0.00 H new ATOM 159 N THR A 11 -5.892 -5.855 0.795 1.00 0.00 N ATOM 160 CA THR A 11 -5.947 -6.481 2.139 1.00 0.00 C ATOM 161 C THR A 11 -5.595 -7.973 2.065 1.00 0.00 C ATOM 162 O THR A 11 -4.822 -8.476 2.856 1.00 0.00 O ATOM 163 CB THR A 11 -7.388 -6.270 2.625 1.00 0.00 C ATOM 164 OG1 THR A 11 -7.408 -6.278 4.046 1.00 0.00 O ATOM 165 CG2 THR A 11 -8.299 -7.382 2.097 1.00 0.00 C ATOM 0 H THR A 11 -6.703 -5.291 0.543 1.00 0.00 H new ATOM 0 HA THR A 11 -5.225 -6.037 2.824 1.00 0.00 H new ATOM 0 HB THR A 11 -7.751 -5.312 2.252 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.326 -6.142 4.361 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.317 -7.217 2.451 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.288 -7.375 1.007 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.942 -8.347 2.457 1.00 0.00 H new ATOM 173 N SER A 12 -6.158 -8.684 1.128 1.00 0.00 N ATOM 174 CA SER A 12 -5.855 -10.142 1.016 1.00 0.00 C ATOM 175 C SER A 12 -4.381 -10.351 0.660 1.00 0.00 C ATOM 176 O SER A 12 -3.774 -11.335 1.036 1.00 0.00 O ATOM 177 CB SER A 12 -6.758 -10.662 -0.106 1.00 0.00 C ATOM 178 OG SER A 12 -7.545 -9.595 -0.620 1.00 0.00 O ATOM 0 H SER A 12 -6.813 -8.322 0.436 1.00 0.00 H new ATOM 0 HA SER A 12 -6.034 -10.669 1.953 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.153 -11.096 -0.902 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.404 -11.454 0.272 1.00 0.00 H new ATOM 0 HG SER A 12 -8.121 -9.930 -1.339 1.00 0.00 H new ATOM 184 N TRP A 13 -3.803 -9.434 -0.064 1.00 0.00 N ATOM 185 CA TRP A 13 -2.368 -9.577 -0.450 1.00 0.00 C ATOM 186 C TRP A 13 -1.465 -9.472 0.783 1.00 0.00 C ATOM 187 O TRP A 13 -0.726 -10.383 1.104 1.00 0.00 O ATOM 188 CB TRP A 13 -2.099 -8.408 -1.397 1.00 0.00 C ATOM 189 CG TRP A 13 -2.535 -8.752 -2.786 1.00 0.00 C ATOM 190 CD1 TRP A 13 -2.775 -10.000 -3.253 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.781 -7.845 -3.897 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.151 -9.913 -4.583 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.170 -8.603 -5.025 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.705 -6.449 -4.030 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.472 -7.994 -6.244 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.006 -5.832 -5.252 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.389 -6.602 -6.357 1.00 0.00 C ATOM 0 H TRP A 13 -4.261 -8.590 -0.407 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.164 -10.543 -0.911 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.631 -7.522 -1.051 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.037 -8.165 -1.392 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.688 -10.913 -2.682 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.385 -10.717 -5.165 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.412 -5.846 -3.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.767 -8.592 -7.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.942 -4.758 -5.342 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.620 -6.122 -7.296 1.00 0.00 H new ATOM 208 N ALA A 14 -1.507 -8.363 1.469 1.00 0.00 N ATOM 209 CA ALA A 14 -0.639 -8.192 2.671 1.00 0.00 C ATOM 210 C ALA A 14 -0.957 -9.257 3.726 1.00 0.00 C ATOM 211 O ALA A 14 -0.185 -9.490 4.636 1.00 0.00 O ATOM 212 CB ALA A 14 -0.967 -6.797 3.203 1.00 0.00 C ATOM 0 H ALA A 14 -2.105 -7.566 1.250 1.00 0.00 H new ATOM 0 HA ALA A 14 0.418 -8.301 2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.367 -6.596 4.090 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.744 -6.054 2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.025 -6.745 3.461 1.00 0.00 H new ATOM 218 N ARG A 15 -2.085 -9.905 3.617 1.00 0.00 N ATOM 219 CA ARG A 15 -2.440 -10.950 4.622 1.00 0.00 C ATOM 220 C ARG A 15 -1.470 -12.133 4.529 1.00 0.00 C ATOM 221 O ARG A 15 -1.492 -13.027 5.351 1.00 0.00 O ATOM 222 CB ARG A 15 -3.860 -11.393 4.260 1.00 0.00 C ATOM 223 CG ARG A 15 -4.867 -10.645 5.138 1.00 0.00 C ATOM 224 CD ARG A 15 -6.189 -11.419 5.178 1.00 0.00 C ATOM 225 NE ARG A 15 -6.384 -11.771 6.613 1.00 0.00 N ATOM 226 CZ ARG A 15 -7.230 -12.707 6.954 1.00 0.00 C ATOM 227 NH1 ARG A 15 -7.923 -13.332 6.040 1.00 0.00 N ATOM 228 NH2 ARG A 15 -7.385 -13.016 8.213 1.00 0.00 N ATOM 0 H ARG A 15 -2.774 -9.758 2.879 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.380 -10.570 5.642 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.058 -11.191 3.207 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.965 -12.468 4.403 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.470 -10.530 6.147 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.033 -9.642 4.745 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.014 -10.812 4.805 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.143 -12.312 4.555 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.855 -11.279 7.333 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.805 -13.090 5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.582 -14.062 6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.846 -12.527 8.928 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.045 -13.746 8.481 1.00 0.00 H new ATOM 242 N LYS A 16 -0.620 -12.149 3.538 1.00 0.00 N ATOM 243 CA LYS A 16 0.343 -13.284 3.406 1.00 0.00 C ATOM 244 C LYS A 16 1.770 -12.763 3.207 1.00 0.00 C ATOM 245 O LYS A 16 2.720 -13.520 3.190 1.00 0.00 O ATOM 246 CB LYS A 16 -0.124 -14.059 2.171 1.00 0.00 C ATOM 247 CG LYS A 16 0.745 -15.307 1.987 1.00 0.00 C ATOM 248 CD LYS A 16 0.348 -16.365 3.018 1.00 0.00 C ATOM 249 CE LYS A 16 1.350 -16.354 4.174 1.00 0.00 C ATOM 250 NZ LYS A 16 0.638 -17.007 5.307 1.00 0.00 N ATOM 0 H LYS A 16 -0.549 -11.431 2.817 1.00 0.00 H new ATOM 0 HA LYS A 16 0.362 -13.909 4.299 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.170 -14.345 2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.060 -13.426 1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.622 -15.703 0.979 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.798 -15.050 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.656 -16.165 3.392 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.325 -17.350 2.553 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.259 -16.897 3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.648 -15.337 4.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.262 -17.037 6.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.219 -16.465 5.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.373 -17.976 5.038 1.00 0.00 H new ATOM 264 N GLY A 17 1.930 -11.478 3.054 1.00 0.00 N ATOM 265 CA GLY A 17 3.296 -10.919 2.848 1.00 0.00 C ATOM 266 C GLY A 17 3.431 -10.463 1.396 1.00 0.00 C ATOM 267 O GLY A 17 4.496 -10.503 0.815 1.00 0.00 O ATOM 0 H GLY A 17 1.176 -10.791 3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.466 -10.081 3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.050 -11.672 3.078 1.00 0.00 H new ATOM 271 N PHE A 18 2.350 -10.035 0.806 1.00 0.00 N ATOM 272 CA PHE A 18 2.393 -9.580 -0.611 1.00 0.00 C ATOM 273 C PHE A 18 3.162 -8.262 -0.730 1.00 0.00 C ATOM 274 O PHE A 18 3.770 -7.979 -1.743 1.00 0.00 O ATOM 275 CB PHE A 18 0.929 -9.379 -0.992 1.00 0.00 C ATOM 276 CG PHE A 18 0.809 -9.196 -2.484 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.039 -7.939 -3.057 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.462 -10.282 -3.296 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.921 -7.769 -4.442 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.346 -10.112 -4.680 1.00 0.00 C ATOM 281 CZ PHE A 18 0.576 -8.857 -5.253 1.00 0.00 C ATOM 0 H PHE A 18 1.432 -9.981 1.248 1.00 0.00 H new ATOM 0 HA PHE A 18 2.898 -10.295 -1.260 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.340 -10.239 -0.673 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.526 -8.508 -0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.307 -7.101 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.284 -11.251 -2.854 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.096 -6.799 -4.884 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.079 -10.950 -5.306 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.487 -8.727 -6.321 1.00 0.00 H new ATOM 291 N CYS A 19 3.134 -7.447 0.290 1.00 0.00 N ATOM 292 CA CYS A 19 3.864 -6.146 0.214 1.00 0.00 C ATOM 293 C CYS A 19 5.376 -6.372 0.298 1.00 0.00 C ATOM 294 O CYS A 19 6.160 -5.482 0.035 1.00 0.00 O ATOM 295 CB CYS A 19 3.369 -5.331 1.409 1.00 0.00 C ATOM 296 SG CYS A 19 4.082 -5.979 2.941 1.00 0.00 S ATOM 0 H CYS A 19 2.642 -7.622 1.166 1.00 0.00 H new ATOM 0 HA CYS A 19 3.678 -5.631 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.645 -4.284 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.281 -5.370 1.460 1.00 0.00 H new ATOM 301 N ASP A 20 5.794 -7.553 0.660 1.00 0.00 N ATOM 302 CA ASP A 20 7.258 -7.828 0.754 1.00 0.00 C ATOM 303 C ASP A 20 7.711 -8.673 -0.440 1.00 0.00 C ATOM 304 O ASP A 20 8.863 -8.654 -0.826 1.00 0.00 O ATOM 305 CB ASP A 20 7.433 -8.601 2.062 1.00 0.00 C ATOM 306 CG ASP A 20 7.818 -7.629 3.179 1.00 0.00 C ATOM 307 OD1 ASP A 20 9.003 -7.389 3.347 1.00 0.00 O ATOM 308 OD2 ASP A 20 6.922 -7.140 3.847 1.00 0.00 O ATOM 0 H ASP A 20 5.188 -8.339 0.895 1.00 0.00 H new ATOM 0 HA ASP A 20 7.854 -6.916 0.741 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.508 -9.119 2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.204 -9.363 1.947 1.00 0.00 H new ATOM 313 N VAL A 21 6.810 -9.409 -1.033 1.00 0.00 N ATOM 314 CA VAL A 21 7.180 -10.252 -2.207 1.00 0.00 C ATOM 315 C VAL A 21 6.813 -9.527 -3.504 1.00 0.00 C ATOM 316 O VAL A 21 7.569 -9.503 -4.454 1.00 0.00 O ATOM 317 CB VAL A 21 6.352 -11.526 -2.053 1.00 0.00 C ATOM 318 CG1 VAL A 21 6.770 -12.537 -3.121 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.589 -12.125 -0.666 1.00 0.00 C ATOM 0 H VAL A 21 5.830 -9.463 -0.754 1.00 0.00 H new ATOM 0 HA VAL A 21 8.248 -10.464 -2.249 1.00 0.00 H new ATOM 0 HB VAL A 21 5.295 -11.288 -2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.180 -13.447 -3.012 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.602 -12.112 -4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.827 -12.774 -3.003 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.998 -13.034 -0.556 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.646 -12.363 -0.548 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.292 -11.405 0.097 1.00 0.00 H new ATOM 329 N ARG A 22 5.653 -8.933 -3.542 1.00 0.00 N ATOM 330 CA ARG A 22 5.217 -8.199 -4.764 1.00 0.00 C ATOM 331 C ARG A 22 5.480 -6.699 -4.598 1.00 0.00 C ATOM 332 O ARG A 22 5.134 -5.913 -5.448 1.00 0.00 O ATOM 333 CB ARG A 22 3.718 -8.473 -4.880 1.00 0.00 C ATOM 334 CG ARG A 22 3.494 -9.954 -5.188 1.00 0.00 C ATOM 335 CD ARG A 22 3.183 -10.123 -6.676 1.00 0.00 C ATOM 336 NE ARG A 22 3.988 -11.302 -7.105 1.00 0.00 N ATOM 337 CZ ARG A 22 4.212 -11.516 -8.373 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.746 -10.690 -9.271 1.00 0.00 N ATOM 339 NH2 ARG A 22 4.906 -12.557 -8.745 1.00 0.00 N ATOM 0 H ARG A 22 4.983 -8.924 -2.773 1.00 0.00 H new ATOM 0 HA ARG A 22 5.757 -8.520 -5.655 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.215 -8.203 -3.951 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.285 -7.857 -5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.381 -10.530 -4.923 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.671 -10.341 -4.587 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.119 -10.290 -6.841 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.456 -9.232 -7.240 1.00 0.00 H new ATOM 0 HE ARG A 22 4.365 -11.943 -6.406 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.205 -9.875 -8.982 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.923 -10.860 -10.261 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.273 -13.202 -8.045 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.082 -12.725 -9.736 1.00 0.00 H new ATOM 353 N GLN A 23 6.074 -6.317 -3.491 1.00 0.00 N ATOM 354 CA GLN A 23 6.369 -4.873 -3.203 1.00 0.00 C ATOM 355 C GLN A 23 6.348 -3.999 -4.468 1.00 0.00 C ATOM 356 O GLN A 23 5.715 -2.962 -4.497 1.00 0.00 O ATOM 357 CB GLN A 23 7.773 -4.888 -2.593 1.00 0.00 C ATOM 358 CG GLN A 23 8.104 -3.509 -2.019 1.00 0.00 C ATOM 359 CD GLN A 23 8.854 -2.683 -3.068 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.614 -2.817 -4.251 1.00 0.00 O ATOM 361 NE2 GLN A 23 9.761 -1.829 -2.681 1.00 0.00 N ATOM 0 H GLN A 23 6.374 -6.960 -2.758 1.00 0.00 H new ATOM 0 HA GLN A 23 5.614 -4.443 -2.545 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.830 -5.642 -1.808 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.506 -5.162 -3.352 1.00 0.00 H new ATOM 0 HG2 GLN A 23 7.188 -2.997 -1.725 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.713 -3.614 -1.121 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.964 -1.715 -1.688 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.267 -1.275 -3.372 1.00 0.00 H new ATOM 370 N ARG A 24 7.035 -4.392 -5.507 1.00 0.00 N ATOM 371 CA ARG A 24 7.043 -3.556 -6.748 1.00 0.00 C ATOM 372 C ARG A 24 5.613 -3.318 -7.247 1.00 0.00 C ATOM 373 O ARG A 24 5.272 -2.238 -7.692 1.00 0.00 O ATOM 374 CB ARG A 24 7.849 -4.358 -7.773 1.00 0.00 C ATOM 375 CG ARG A 24 7.255 -5.761 -7.917 1.00 0.00 C ATOM 376 CD ARG A 24 8.382 -6.768 -8.161 1.00 0.00 C ATOM 377 NE ARG A 24 7.890 -7.640 -9.264 1.00 0.00 N ATOM 378 CZ ARG A 24 7.960 -7.237 -10.506 1.00 0.00 C ATOM 379 NH1 ARG A 24 8.453 -6.063 -10.791 1.00 0.00 N ATOM 380 NH2 ARG A 24 7.535 -8.014 -11.465 1.00 0.00 N ATOM 0 H ARG A 24 7.588 -5.248 -5.553 1.00 0.00 H new ATOM 0 HA ARG A 24 7.479 -2.573 -6.572 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.839 -3.848 -8.736 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.891 -4.425 -7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.703 -6.028 -7.016 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.546 -5.784 -8.745 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.308 -6.264 -8.440 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.593 -7.349 -7.263 1.00 0.00 H new ATOM 0 HE ARG A 24 7.496 -8.556 -9.049 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.786 -5.455 -10.043 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.505 -5.754 -11.762 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.150 -8.932 -11.244 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.588 -7.703 -12.435 1.00 0.00 H new ATOM 394 N LEU A 25 4.775 -4.314 -7.180 1.00 0.00 N ATOM 395 CA LEU A 25 3.368 -4.147 -7.652 1.00 0.00 C ATOM 396 C LEU A 25 2.558 -3.315 -6.651 1.00 0.00 C ATOM 397 O LEU A 25 2.168 -2.199 -6.928 1.00 0.00 O ATOM 398 CB LEU A 25 2.817 -5.570 -7.736 1.00 0.00 C ATOM 399 CG LEU A 25 1.534 -5.573 -8.566 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.788 -6.299 -9.887 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.429 -6.293 -7.790 1.00 0.00 C ATOM 0 H LEU A 25 5.002 -5.240 -6.818 1.00 0.00 H new ATOM 0 HA LEU A 25 3.312 -3.624 -8.607 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.556 -6.231 -8.188 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.616 -5.953 -6.735 1.00 0.00 H new ATOM 0 HG LEU A 25 1.226 -4.547 -8.768 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.874 -6.303 -10.482 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.577 -5.787 -10.438 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.094 -7.326 -9.685 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.487 -6.296 -8.380 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.735 -7.320 -7.589 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.251 -5.777 -6.847 1.00 0.00 H new ATOM 413 N MET A 26 2.300 -3.855 -5.492 1.00 0.00 N ATOM 414 CA MET A 26 1.511 -3.104 -4.471 1.00 0.00 C ATOM 415 C MET A 26 1.985 -1.650 -4.387 1.00 0.00 C ATOM 416 O MET A 26 1.244 -0.765 -4.006 1.00 0.00 O ATOM 417 CB MET A 26 1.786 -3.832 -3.155 1.00 0.00 C ATOM 418 CG MET A 26 0.775 -3.386 -2.099 1.00 0.00 C ATOM 419 SD MET A 26 -0.598 -4.561 -2.050 1.00 0.00 S ATOM 420 CE MET A 26 -0.432 -5.036 -0.314 1.00 0.00 C ATOM 0 H MET A 26 2.602 -4.786 -5.206 1.00 0.00 H new ATOM 0 HA MET A 26 0.449 -3.073 -4.713 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.720 -4.910 -3.304 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.799 -3.619 -2.815 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.254 -3.329 -1.122 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.406 -2.387 -2.332 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.336 -5.552 0.010 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.426 -5.699 -0.199 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.286 -4.144 0.295 1.00 0.00 H new ATOM 430 N LYS A 27 3.217 -1.397 -4.730 1.00 0.00 N ATOM 431 CA LYS A 27 3.742 -0.001 -4.661 1.00 0.00 C ATOM 432 C LYS A 27 2.704 0.999 -5.182 1.00 0.00 C ATOM 433 O LYS A 27 2.411 1.991 -4.544 1.00 0.00 O ATOM 434 CB LYS A 27 4.981 -0.002 -5.558 1.00 0.00 C ATOM 435 CG LYS A 27 6.191 0.498 -4.763 1.00 0.00 C ATOM 436 CD LYS A 27 7.007 1.464 -5.625 1.00 0.00 C ATOM 437 CE LYS A 27 7.382 2.695 -4.796 1.00 0.00 C ATOM 438 NZ LYS A 27 6.174 3.567 -4.836 1.00 0.00 N ATOM 0 H LYS A 27 3.885 -2.096 -5.056 1.00 0.00 H new ATOM 0 HA LYS A 27 3.972 0.297 -3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.170 -1.008 -5.933 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.815 0.636 -6.426 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.860 0.998 -3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.811 -0.344 -4.456 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.907 0.970 -5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.430 1.763 -6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.637 2.419 -3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.250 3.204 -5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.353 4.433 -4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.960 3.818 -5.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.365 3.059 -4.425 1.00 0.00 H new ATOM 452 N ARG A 28 2.151 0.753 -6.338 1.00 0.00 N ATOM 453 CA ARG A 28 1.141 1.700 -6.900 1.00 0.00 C ATOM 454 C ARG A 28 -0.283 1.187 -6.663 1.00 0.00 C ATOM 455 O ARG A 28 -1.220 1.954 -6.570 1.00 0.00 O ATOM 456 CB ARG A 28 1.443 1.752 -8.397 1.00 0.00 C ATOM 457 CG ARG A 28 1.504 0.328 -8.953 1.00 0.00 C ATOM 458 CD ARG A 28 1.194 0.337 -10.454 1.00 0.00 C ATOM 459 NE ARG A 28 -0.248 0.706 -10.553 1.00 0.00 N ATOM 460 CZ ARG A 28 -0.615 1.937 -10.816 1.00 0.00 C ATOM 461 NH1 ARG A 28 0.271 2.891 -10.953 1.00 0.00 N ATOM 462 NH2 ARG A 28 -1.884 2.219 -10.923 1.00 0.00 N ATOM 0 H ARG A 28 2.353 -0.061 -6.918 1.00 0.00 H new ATOM 0 HA ARG A 28 1.200 2.681 -6.429 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.673 2.324 -8.915 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.390 2.263 -8.571 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.493 -0.097 -8.780 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.789 -0.306 -8.429 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.821 1.055 -10.981 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.382 -0.639 -10.901 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.960 -0.011 -10.414 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.265 2.682 -10.855 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.032 3.843 -11.158 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.582 1.485 -10.802 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.179 3.174 -11.127 1.00 0.00 H new ATOM 476 N LEU A 29 -0.457 -0.103 -6.580 1.00 0.00 N ATOM 477 CA LEU A 29 -1.828 -0.655 -6.365 1.00 0.00 C ATOM 478 C LEU A 29 -2.328 -0.346 -4.947 1.00 0.00 C ATOM 479 O LEU A 29 -3.416 0.161 -4.765 1.00 0.00 O ATOM 480 CB LEU A 29 -1.687 -2.165 -6.571 1.00 0.00 C ATOM 481 CG LEU A 29 -1.682 -2.478 -8.070 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.721 -3.993 -8.274 1.00 0.00 C ATOM 483 CD2 LEU A 29 -2.912 -1.849 -8.730 1.00 0.00 C ATOM 0 H LEU A 29 0.286 -0.798 -6.651 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.553 -0.214 -7.049 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.765 -2.521 -6.111 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.509 -2.688 -6.082 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.777 -2.070 -8.521 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.717 -4.217 -9.341 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.847 -4.446 -7.805 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.626 -4.398 -7.821 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.907 -2.073 -9.797 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.816 -2.257 -8.278 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.890 -0.769 -8.586 1.00 0.00 H new ATOM 495 N CYS A 30 -1.550 -0.646 -3.942 1.00 0.00 N ATOM 496 CA CYS A 30 -2.000 -0.361 -2.545 1.00 0.00 C ATOM 497 C CYS A 30 -0.801 -0.021 -1.657 1.00 0.00 C ATOM 498 O CYS A 30 -0.316 -0.853 -0.917 1.00 0.00 O ATOM 499 CB CYS A 30 -2.669 -1.651 -2.075 1.00 0.00 C ATOM 500 SG CYS A 30 -3.254 -1.439 -0.378 1.00 0.00 S ATOM 0 H CYS A 30 -0.628 -1.073 -4.025 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.678 0.491 -2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.503 -1.901 -2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.963 -2.480 -2.127 1.00 0.00 H new ATOM 505 N PRO A 31 -0.360 1.202 -1.769 1.00 0.00 N ATOM 506 CA PRO A 31 0.798 1.673 -0.976 1.00 0.00 C ATOM 507 C PRO A 31 0.373 2.041 0.451 1.00 0.00 C ATOM 508 O PRO A 31 1.179 2.458 1.258 1.00 0.00 O ATOM 509 CB PRO A 31 1.258 2.917 -1.726 1.00 0.00 C ATOM 510 CG PRO A 31 0.044 3.416 -2.452 1.00 0.00 C ATOM 511 CD PRO A 31 -0.894 2.250 -2.644 1.00 0.00 C ATOM 0 HA PRO A 31 1.575 0.915 -0.876 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.642 3.671 -1.039 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.063 2.681 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.443 4.207 -1.882 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.324 3.843 -3.415 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.916 2.513 -2.370 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.916 1.925 -3.684 1.00 0.00 H new ATOM 519 N ARG A 32 -0.887 1.907 0.765 1.00 0.00 N ATOM 520 CA ARG A 32 -1.358 2.270 2.134 1.00 0.00 C ATOM 521 C ARG A 32 -1.456 1.030 3.031 1.00 0.00 C ATOM 522 O ARG A 32 -1.841 1.117 4.181 1.00 0.00 O ATOM 523 CB ARG A 32 -2.742 2.884 1.922 1.00 0.00 C ATOM 524 CG ARG A 32 -3.314 3.327 3.269 1.00 0.00 C ATOM 525 CD ARG A 32 -4.585 4.146 3.038 1.00 0.00 C ATOM 526 NE ARG A 32 -4.680 5.054 4.216 1.00 0.00 N ATOM 527 CZ ARG A 32 -3.952 6.138 4.271 1.00 0.00 C ATOM 528 NH1 ARG A 32 -3.121 6.423 3.305 1.00 0.00 N ATOM 529 NH2 ARG A 32 -4.054 6.940 5.297 1.00 0.00 N ATOM 0 H ARG A 32 -1.611 1.562 0.134 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.670 2.955 2.630 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.674 3.736 1.246 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.406 2.158 1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.537 2.456 3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.579 3.922 3.811 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.526 4.711 2.108 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.461 3.502 2.965 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.315 4.829 4.982 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.038 5.798 2.503 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.555 7.270 3.353 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.701 6.720 6.054 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.486 7.786 5.341 1.00 0.00 H new ATOM 543 N SER A 33 -1.125 -0.121 2.519 1.00 0.00 N ATOM 544 CA SER A 33 -1.215 -1.355 3.351 1.00 0.00 C ATOM 545 C SER A 33 0.072 -1.572 4.151 1.00 0.00 C ATOM 546 O SER A 33 0.091 -1.449 5.360 1.00 0.00 O ATOM 547 CB SER A 33 -1.409 -2.495 2.356 1.00 0.00 C ATOM 548 OG SER A 33 -2.508 -3.296 2.769 1.00 0.00 O ATOM 0 H SER A 33 -0.797 -0.262 1.564 1.00 0.00 H new ATOM 0 HA SER A 33 -2.028 -1.290 4.074 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.590 -2.095 1.358 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.504 -3.100 2.298 1.00 0.00 H new ATOM 0 HG SER A 33 -2.833 -3.823 2.009 1.00 0.00 H new ATOM 554 N CYS A 34 1.145 -1.912 3.489 1.00 0.00 N ATOM 555 CA CYS A 34 2.422 -2.159 4.221 1.00 0.00 C ATOM 556 C CYS A 34 3.173 -0.850 4.484 1.00 0.00 C ATOM 557 O CYS A 34 4.353 -0.853 4.772 1.00 0.00 O ATOM 558 CB CYS A 34 3.232 -3.074 3.304 1.00 0.00 C ATOM 559 SG CYS A 34 3.877 -4.467 4.270 1.00 0.00 S ATOM 0 H CYS A 34 1.193 -2.029 2.477 1.00 0.00 H new ATOM 0 HA CYS A 34 2.247 -2.607 5.199 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.606 -3.439 2.490 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.053 -2.519 2.850 1.00 0.00 H new ATOM 564 N ASP A 35 2.500 0.267 4.403 1.00 0.00 N ATOM 565 CA ASP A 35 3.173 1.576 4.667 1.00 0.00 C ATOM 566 C ASP A 35 4.103 1.956 3.498 1.00 0.00 C ATOM 567 O ASP A 35 5.009 2.751 3.649 1.00 0.00 O ATOM 568 CB ASP A 35 3.935 1.368 5.999 1.00 0.00 C ATOM 569 CG ASP A 35 5.453 1.510 5.809 1.00 0.00 C ATOM 570 OD1 ASP A 35 5.991 0.816 4.962 1.00 0.00 O ATOM 571 OD2 ASP A 35 6.045 2.310 6.515 1.00 0.00 O ATOM 0 H ASP A 35 1.510 0.331 4.165 1.00 0.00 H new ATOM 0 HA ASP A 35 2.471 2.406 4.748 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.590 2.095 6.734 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.708 0.379 6.398 1.00 0.00 H new ATOM 576 N PHE A 36 3.874 1.404 2.332 1.00 0.00 N ATOM 577 CA PHE A 36 4.736 1.744 1.155 1.00 0.00 C ATOM 578 C PHE A 36 5.086 3.236 1.156 1.00 0.00 C ATOM 579 O PHE A 36 6.149 3.636 0.725 1.00 0.00 O ATOM 580 CB PHE A 36 3.886 1.412 -0.070 1.00 0.00 C ATOM 581 CG PHE A 36 3.940 -0.072 -0.345 1.00 0.00 C ATOM 582 CD1 PHE A 36 3.107 -0.950 0.358 1.00 0.00 C ATOM 583 CD2 PHE A 36 4.825 -0.569 -1.310 1.00 0.00 C ATOM 584 CE1 PHE A 36 3.158 -2.323 0.096 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.877 -1.942 -1.572 1.00 0.00 C ATOM 586 CZ PHE A 36 4.043 -2.819 -0.869 1.00 0.00 C ATOM 0 H PHE A 36 3.129 0.734 2.143 1.00 0.00 H new ATOM 0 HA PHE A 36 5.676 1.193 1.171 1.00 0.00 H new ATOM 0 HB2 PHE A 36 2.855 1.723 0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.249 1.965 -0.936 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.425 -0.567 1.103 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.468 0.108 -1.852 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.515 -3.000 0.638 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.560 -2.325 -2.316 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.082 -3.879 -1.071 1.00 0.00 H new ATOM 596 N CYS A 37 4.198 4.063 1.639 1.00 0.00 N ATOM 597 CA CYS A 37 4.482 5.526 1.665 1.00 0.00 C ATOM 598 C CYS A 37 5.893 5.779 2.205 1.00 0.00 C ATOM 599 O CYS A 37 6.098 5.860 3.399 1.00 0.00 O ATOM 600 CB CYS A 37 3.432 6.118 2.606 1.00 0.00 C ATOM 601 SG CYS A 37 2.606 7.508 1.791 1.00 0.00 S ATOM 602 OXT CYS A 37 6.884 5.904 1.365 1.00 0.00 O ATOM 0 H CYS A 37 3.291 3.789 2.016 1.00 0.00 H new ATOM 0 HA CYS A 37 4.436 5.974 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.702 5.356 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.904 6.452 3.530 1.00 0.00 H new TER 608 CYS A 37