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+ -127:sc= 0.0371 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0918 USER MOD Single : A 12 SER OG : rot 102:sc= 0.0329 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.58! C(o=-1.6!,f=-7.9!) USER MOD Single : A 26 MET CE :methyl -111:sc= -5.42! (180deg=-14.4!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -113:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.871 13.454 -0.117 1.00 0.00 N ATOM 2 CA TYR A 1 2.923 12.355 0.230 1.00 0.00 C ATOM 3 C TYR A 1 2.257 11.813 -1.035 1.00 0.00 C ATOM 4 O TYR A 1 2.685 12.084 -2.140 1.00 0.00 O ATOM 5 CB TYR A 1 1.887 13.002 1.150 1.00 0.00 C ATOM 6 CG TYR A 1 2.387 12.961 2.573 1.00 0.00 C ATOM 7 CD1 TYR A 1 2.897 11.770 3.101 1.00 0.00 C ATOM 8 CD2 TYR A 1 2.344 14.115 3.364 1.00 0.00 C ATOM 9 CE1 TYR A 1 3.364 11.732 4.419 1.00 0.00 C ATOM 10 CE2 TYR A 1 2.811 14.078 4.682 1.00 0.00 C ATOM 11 CZ TYR A 1 3.321 12.886 5.211 1.00 0.00 C ATOM 12 OH TYR A 1 3.782 12.849 6.509 1.00 0.00 O ATOM 0 H1 TYR A 1 4.805 13.250 0.293 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.955 13.526 -1.151 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.515 14.353 0.265 1.00 0.00 H new ATOM 0 HA TYR A 1 3.423 11.513 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.707 14.033 0.845 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.936 12.476 1.072 1.00 0.00 H new ATOM 0 HD1 TYR A 1 2.930 10.880 2.491 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.950 15.034 2.957 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.758 10.812 4.826 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.778 14.969 5.292 1.00 0.00 H new ATOM 0 HH TYR A 1 3.681 13.734 6.917 1.00 0.00 H new ATOM 22 N GLY A 2 1.211 11.048 -0.884 1.00 0.00 N ATOM 23 CA GLY A 2 0.521 10.490 -2.081 1.00 0.00 C ATOM 24 C GLY A 2 -0.003 9.085 -1.774 1.00 0.00 C ATOM 25 O GLY A 2 -0.757 8.518 -2.540 1.00 0.00 O ATOM 0 H GLY A 2 0.805 10.786 0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.305 11.140 -2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.210 10.454 -2.925 1.00 0.00 H new ATOM 29 N CYS A 3 0.390 8.516 -0.663 1.00 0.00 N ATOM 30 CA CYS A 3 -0.091 7.147 -0.314 1.00 0.00 C ATOM 31 C CYS A 3 -1.574 6.996 -0.670 1.00 0.00 C ATOM 32 O CYS A 3 -2.441 7.492 0.023 1.00 0.00 O ATOM 33 CB CYS A 3 0.114 7.030 1.196 1.00 0.00 C ATOM 34 SG CYS A 3 0.654 5.351 1.600 1.00 0.00 S ATOM 0 H CYS A 3 1.022 8.940 0.016 1.00 0.00 H new ATOM 0 HA CYS A 3 0.444 6.370 -0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.858 7.753 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.814 7.261 1.719 1.00 0.00 H new ATOM 39 N LEU A 4 -1.873 6.327 -1.753 1.00 0.00 N ATOM 40 CA LEU A 4 -3.294 6.158 -2.159 1.00 0.00 C ATOM 41 C LEU A 4 -3.450 4.878 -2.987 1.00 0.00 C ATOM 42 O LEU A 4 -2.843 4.721 -4.028 1.00 0.00 O ATOM 43 CB LEU A 4 -3.604 7.433 -2.976 1.00 0.00 C ATOM 44 CG LEU A 4 -4.473 7.132 -4.209 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.948 7.341 -3.862 1.00 0.00 C ATOM 46 CD2 LEU A 4 -4.082 8.082 -5.345 1.00 0.00 C ATOM 0 H LEU A 4 -1.191 5.891 -2.373 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.982 6.049 -1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.116 8.155 -2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.670 7.895 -3.295 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.317 6.099 -4.520 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.562 7.127 -4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.229 6.671 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.106 8.374 -3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.695 7.873 -6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.241 9.113 -5.028 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.031 7.937 -5.595 1.00 0.00 H new ATOM 58 N ASP A 5 -4.271 3.972 -2.537 1.00 0.00 N ATOM 59 CA ASP A 5 -4.486 2.709 -3.298 1.00 0.00 C ATOM 60 C ASP A 5 -5.730 2.847 -4.187 1.00 0.00 C ATOM 61 O ASP A 5 -6.390 3.867 -4.185 1.00 0.00 O ATOM 62 CB ASP A 5 -4.696 1.641 -2.226 1.00 0.00 C ATOM 63 CG ASP A 5 -6.011 1.904 -1.492 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.453 3.041 -1.501 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.553 0.966 -0.932 1.00 0.00 O ATOM 0 H ASP A 5 -4.805 4.051 -1.672 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.652 2.462 -3.955 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.714 0.651 -2.683 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.865 1.651 -1.520 1.00 0.00 H new ATOM 70 N ARG A 6 -6.059 1.837 -4.951 1.00 0.00 N ATOM 71 CA ARG A 6 -7.262 1.942 -5.831 1.00 0.00 C ATOM 72 C ARG A 6 -7.991 0.596 -5.926 1.00 0.00 C ATOM 73 O ARG A 6 -8.765 0.368 -6.834 1.00 0.00 O ATOM 74 CB ARG A 6 -6.721 2.348 -7.202 1.00 0.00 C ATOM 75 CG ARG A 6 -5.502 1.492 -7.544 1.00 0.00 C ATOM 76 CD ARG A 6 -5.348 1.410 -9.064 1.00 0.00 C ATOM 77 NE ARG A 6 -6.084 0.176 -9.461 1.00 0.00 N ATOM 78 CZ ARG A 6 -6.115 -0.196 -10.712 1.00 0.00 C ATOM 79 NH1 ARG A 6 -5.518 0.521 -11.625 1.00 0.00 N ATOM 80 NH2 ARG A 6 -6.748 -1.286 -11.052 1.00 0.00 N ATOM 0 H ARG A 6 -5.553 0.953 -5.004 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.983 2.661 -5.441 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.493 2.220 -7.961 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.448 3.403 -7.199 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.605 1.923 -7.099 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.617 0.492 -7.125 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.765 2.292 -9.551 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.298 1.353 -9.352 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.565 -0.379 -8.753 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.025 1.375 -11.362 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.544 0.228 -12.602 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.218 -1.846 -10.341 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.773 -1.578 -12.029 1.00 0.00 H new ATOM 94 N ILE A 7 -7.756 -0.295 -5.002 1.00 0.00 N ATOM 95 CA ILE A 7 -8.448 -1.617 -5.055 1.00 0.00 C ATOM 96 C ILE A 7 -8.757 -2.114 -3.640 1.00 0.00 C ATOM 97 O ILE A 7 -8.280 -1.572 -2.663 1.00 0.00 O ATOM 98 CB ILE A 7 -7.461 -2.555 -5.752 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.112 -2.508 -5.018 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.285 -2.114 -7.208 1.00 0.00 C ATOM 101 CD1 ILE A 7 -4.994 -3.010 -5.934 1.00 0.00 C ATOM 0 H ILE A 7 -7.119 -0.167 -4.216 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.400 -1.562 -5.584 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.842 -3.576 -5.733 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.899 -1.488 -4.698 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.158 -3.121 -4.118 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.582 -2.781 -7.708 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.247 -2.153 -7.719 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.900 -1.095 -7.235 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.043 -2.972 -5.402 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.202 -4.038 -6.232 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.939 -2.379 -6.821 1.00 0.00 H new ATOM 113 N PHE A 8 -9.554 -3.142 -3.522 1.00 0.00 N ATOM 114 CA PHE A 8 -9.893 -3.667 -2.168 1.00 0.00 C ATOM 115 C PHE A 8 -9.270 -5.051 -1.960 1.00 0.00 C ATOM 116 O PHE A 8 -9.541 -5.723 -0.985 1.00 0.00 O ATOM 117 CB PHE A 8 -11.418 -3.758 -2.146 1.00 0.00 C ATOM 118 CG PHE A 8 -11.940 -3.140 -0.870 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.223 -3.289 0.323 1.00 0.00 C ATOM 120 CD2 PHE A 8 -13.140 -2.418 -0.880 1.00 0.00 C ATOM 121 CE1 PHE A 8 -11.706 -2.718 1.507 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.623 -1.846 0.303 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.907 -1.997 1.497 1.00 0.00 C ATOM 0 H PHE A 8 -9.984 -3.639 -4.302 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.511 -3.026 -1.373 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.836 -3.242 -3.010 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.732 -4.800 -2.213 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.297 -3.845 0.330 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.693 -2.302 -1.801 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.153 -2.833 2.427 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.548 -1.288 0.295 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.281 -1.558 2.410 1.00 0.00 H new ATOM 133 N VAL A 9 -8.440 -5.481 -2.867 1.00 0.00 N ATOM 134 CA VAL A 9 -7.801 -6.820 -2.720 1.00 0.00 C ATOM 135 C VAL A 9 -6.486 -6.695 -1.945 1.00 0.00 C ATOM 136 O VAL A 9 -5.570 -7.473 -2.128 1.00 0.00 O ATOM 137 CB VAL A 9 -7.540 -7.286 -4.150 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.423 -6.442 -4.760 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.121 -8.757 -4.139 1.00 0.00 C ATOM 0 H VAL A 9 -8.175 -4.964 -3.705 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.427 -7.522 -2.169 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.448 -7.173 -4.743 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.234 -6.772 -5.781 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.721 -5.394 -4.767 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.515 -6.557 -4.168 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.935 -9.090 -5.160 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.212 -8.872 -3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.917 -9.359 -3.701 1.00 0.00 H new ATOM 149 N CYS A 10 -6.382 -5.720 -1.084 1.00 0.00 N ATOM 150 CA CYS A 10 -5.122 -5.546 -0.304 1.00 0.00 C ATOM 151 C CYS A 10 -5.133 -6.440 0.941 1.00 0.00 C ATOM 152 O CYS A 10 -4.183 -7.147 1.213 1.00 0.00 O ATOM 153 CB CYS A 10 -5.103 -4.070 0.091 1.00 0.00 C ATOM 154 SG CYS A 10 -5.277 -3.051 -1.394 1.00 0.00 S ATOM 0 H CYS A 10 -7.113 -5.037 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.240 -5.826 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.913 -3.858 0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.171 -3.831 0.603 1.00 0.00 H new ATOM 159 N THR A 11 -6.196 -6.421 1.699 1.00 0.00 N ATOM 160 CA THR A 11 -6.250 -7.278 2.919 1.00 0.00 C ATOM 161 C THR A 11 -5.729 -8.681 2.598 1.00 0.00 C ATOM 162 O THR A 11 -5.008 -9.279 3.371 1.00 0.00 O ATOM 163 CB THR A 11 -7.728 -7.333 3.306 1.00 0.00 C ATOM 164 OG1 THR A 11 -8.293 -6.036 3.190 1.00 0.00 O ATOM 165 CG2 THR A 11 -7.861 -7.824 4.749 1.00 0.00 C ATOM 0 H THR A 11 -7.025 -5.852 1.528 1.00 0.00 H new ATOM 0 HA THR A 11 -5.634 -6.883 3.727 1.00 0.00 H new ATOM 0 HB THR A 11 -8.254 -8.019 2.642 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.241 -6.069 3.436 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.915 -7.863 5.024 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.426 -8.820 4.836 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.337 -7.140 5.416 1.00 0.00 H new ATOM 173 N SER A 12 -6.087 -9.206 1.458 1.00 0.00 N ATOM 174 CA SER A 12 -5.610 -10.567 1.080 1.00 0.00 C ATOM 175 C SER A 12 -4.121 -10.518 0.737 1.00 0.00 C ATOM 176 O SER A 12 -3.369 -11.417 1.059 1.00 0.00 O ATOM 177 CB SER A 12 -6.432 -10.945 -0.151 1.00 0.00 C ATOM 178 OG SER A 12 -7.748 -10.424 -0.017 1.00 0.00 O ATOM 0 H SER A 12 -6.689 -8.751 0.772 1.00 0.00 H new ATOM 0 HA SER A 12 -5.730 -11.291 1.886 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.962 -10.549 -1.051 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.467 -12.029 -0.260 1.00 0.00 H new ATOM 0 HG SER A 12 -7.837 -9.615 -0.563 1.00 0.00 H new ATOM 184 N TRP A 13 -3.691 -9.471 0.090 1.00 0.00 N ATOM 185 CA TRP A 13 -2.249 -9.354 -0.271 1.00 0.00 C ATOM 186 C TRP A 13 -1.418 -9.104 0.988 1.00 0.00 C ATOM 187 O TRP A 13 -0.364 -9.679 1.176 1.00 0.00 O ATOM 188 CB TRP A 13 -2.175 -8.148 -1.207 1.00 0.00 C ATOM 189 CG TRP A 13 -2.799 -8.488 -2.522 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.183 -9.725 -2.913 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.117 -7.594 -3.627 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.717 -9.645 -4.188 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.698 -8.351 -4.670 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.957 -6.211 -3.820 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -4.108 -7.755 -5.865 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.369 -5.608 -5.019 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.941 -6.378 -6.040 1.00 0.00 C ATOM 0 H TRP A 13 -4.276 -8.690 -0.205 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.861 -10.258 -0.740 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.689 -7.297 -0.760 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.136 -7.853 -1.353 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.088 -10.627 -2.327 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.080 -10.444 -4.708 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.514 -5.608 -3.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.551 -8.353 -6.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.244 -4.544 -5.155 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.253 -5.908 -6.961 1.00 0.00 H new ATOM 208 N ALA A 14 -1.886 -8.245 1.852 1.00 0.00 N ATOM 209 CA ALA A 14 -1.131 -7.951 3.103 1.00 0.00 C ATOM 210 C ALA A 14 -0.784 -9.251 3.832 1.00 0.00 C ATOM 211 O ALA A 14 0.303 -9.412 4.348 1.00 0.00 O ATOM 212 CB ALA A 14 -2.083 -7.101 3.945 1.00 0.00 C ATOM 0 H ALA A 14 -2.761 -7.733 1.745 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.189 -7.439 2.907 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.601 -6.841 4.887 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.334 -6.190 3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.993 -7.666 4.147 1.00 0.00 H new ATOM 218 N ARG A 15 -1.699 -10.181 3.879 1.00 0.00 N ATOM 219 CA ARG A 15 -1.418 -11.468 4.575 1.00 0.00 C ATOM 220 C ARG A 15 -0.787 -12.470 3.605 1.00 0.00 C ATOM 221 O ARG A 15 -0.486 -13.590 3.964 1.00 0.00 O ATOM 222 CB ARG A 15 -2.780 -11.970 5.054 1.00 0.00 C ATOM 223 CG ARG A 15 -3.654 -12.320 3.848 1.00 0.00 C ATOM 224 CD ARG A 15 -4.928 -13.013 4.336 1.00 0.00 C ATOM 225 NE ARG A 15 -5.433 -12.144 5.435 1.00 0.00 N ATOM 226 CZ ARG A 15 -6.201 -12.640 6.368 1.00 0.00 C ATOM 227 NH1 ARG A 15 -6.563 -13.894 6.329 1.00 0.00 N ATOM 228 NH2 ARG A 15 -6.614 -11.875 7.340 1.00 0.00 N ATOM 0 H ARG A 15 -2.628 -10.105 3.466 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.718 -11.343 5.401 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.652 -12.846 5.689 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.268 -11.206 5.659 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.907 -11.417 3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.109 -12.972 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.661 -13.104 3.535 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.719 -14.021 4.693 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.178 -11.157 5.459 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.246 -14.493 5.567 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.163 -14.275 7.061 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.337 -10.894 7.370 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.214 -12.258 8.071 1.00 0.00 H new ATOM 242 N LYS A 16 -0.588 -12.076 2.377 1.00 0.00 N ATOM 243 CA LYS A 16 0.021 -13.007 1.384 1.00 0.00 C ATOM 244 C LYS A 16 1.505 -12.685 1.189 1.00 0.00 C ATOM 245 O LYS A 16 2.194 -13.334 0.428 1.00 0.00 O ATOM 246 CB LYS A 16 -0.754 -12.763 0.090 1.00 0.00 C ATOM 247 CG LYS A 16 -0.359 -13.814 -0.950 1.00 0.00 C ATOM 248 CD LYS A 16 -1.227 -15.060 -0.771 1.00 0.00 C ATOM 249 CE LYS A 16 -0.528 -16.266 -1.401 1.00 0.00 C ATOM 250 NZ LYS A 16 -1.621 -17.052 -2.038 1.00 0.00 N ATOM 0 H LYS A 16 -0.821 -11.150 2.018 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.035 -14.047 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.826 -12.811 0.282 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.542 -11.763 -0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.485 -13.412 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.694 -14.072 -0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.405 -15.243 0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.201 -14.907 -1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.214 -15.953 -2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.003 -16.856 -0.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.221 -17.897 -2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.308 -17.341 -1.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.098 -16.467 -2.753 1.00 0.00 H new ATOM 264 N GLY A 17 2.003 -11.686 1.866 1.00 0.00 N ATOM 265 CA GLY A 17 3.441 -11.327 1.711 1.00 0.00 C ATOM 266 C GLY A 17 3.592 -10.311 0.576 1.00 0.00 C ATOM 267 O GLY A 17 4.685 -10.017 0.134 1.00 0.00 O ATOM 0 H GLY A 17 1.477 -11.104 2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.825 -10.909 2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.029 -12.219 1.496 1.00 0.00 H new ATOM 271 N PHE A 18 2.502 -9.774 0.101 1.00 0.00 N ATOM 272 CA PHE A 18 2.577 -8.778 -1.008 1.00 0.00 C ATOM 273 C PHE A 18 3.417 -7.570 -0.589 1.00 0.00 C ATOM 274 O PHE A 18 3.908 -6.828 -1.416 1.00 0.00 O ATOM 275 CB PHE A 18 1.130 -8.356 -1.255 1.00 0.00 C ATOM 276 CG PHE A 18 0.763 -8.621 -2.695 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.142 -7.716 -3.693 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.040 -9.772 -3.033 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.801 -7.961 -5.028 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.302 -10.018 -4.369 1.00 0.00 C ATOM 281 CZ PHE A 18 0.079 -9.112 -5.366 1.00 0.00 C ATOM 0 H PHE A 18 1.560 -9.982 0.433 1.00 0.00 H new ATOM 0 HA PHE A 18 3.045 -9.194 -1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.462 -8.906 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.005 -7.298 -1.026 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.698 -6.828 -3.433 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.254 -10.470 -2.263 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.095 -7.262 -5.797 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.859 -10.906 -4.630 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.184 -9.301 -6.396 1.00 0.00 H new ATOM 291 N CYS A 19 3.584 -7.363 0.687 1.00 0.00 N ATOM 292 CA CYS A 19 4.393 -6.199 1.148 1.00 0.00 C ATOM 293 C CYS A 19 5.852 -6.620 1.331 1.00 0.00 C ATOM 294 O CYS A 19 6.602 -5.994 2.053 1.00 0.00 O ATOM 295 CB CYS A 19 3.787 -5.780 2.491 1.00 0.00 C ATOM 296 SG CYS A 19 1.977 -5.806 2.396 1.00 0.00 S ATOM 0 H CYS A 19 3.197 -7.947 1.429 1.00 0.00 H new ATOM 0 HA CYS A 19 4.377 -5.380 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.127 -6.454 3.278 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.130 -4.780 2.757 1.00 0.00 H new ATOM 301 N ASP A 20 6.261 -7.683 0.689 1.00 0.00 N ATOM 302 CA ASP A 20 7.671 -8.145 0.840 1.00 0.00 C ATOM 303 C ASP A 20 8.173 -8.796 -0.453 1.00 0.00 C ATOM 304 O ASP A 20 9.302 -8.602 -0.857 1.00 0.00 O ATOM 305 CB ASP A 20 7.627 -9.170 1.972 1.00 0.00 C ATOM 306 CG ASP A 20 7.918 -8.471 3.301 1.00 0.00 C ATOM 307 OD1 ASP A 20 7.156 -7.588 3.661 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.898 -8.826 3.934 1.00 0.00 O ATOM 0 H ASP A 20 5.681 -8.249 0.069 1.00 0.00 H new ATOM 0 HA ASP A 20 8.350 -7.320 1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.648 -9.648 2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.360 -9.957 1.794 1.00 0.00 H new ATOM 313 N VAL A 21 7.350 -9.570 -1.104 1.00 0.00 N ATOM 314 CA VAL A 21 7.798 -10.231 -2.364 1.00 0.00 C ATOM 315 C VAL A 21 7.174 -9.538 -3.576 1.00 0.00 C ATOM 316 O VAL A 21 7.825 -9.313 -4.577 1.00 0.00 O ATOM 317 CB VAL A 21 7.307 -11.676 -2.254 1.00 0.00 C ATOM 318 CG1 VAL A 21 7.742 -12.263 -0.910 1.00 0.00 C ATOM 319 CG2 VAL A 21 5.780 -11.705 -2.353 1.00 0.00 C ATOM 0 H VAL A 21 6.391 -9.773 -0.821 1.00 0.00 H new ATOM 0 HA VAL A 21 8.879 -10.180 -2.494 1.00 0.00 H new ATOM 0 HB VAL A 21 7.735 -12.267 -3.064 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.392 -13.292 -0.832 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.830 -12.243 -0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.315 -11.672 -0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.430 -12.734 -2.275 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.352 -11.113 -1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.470 -11.288 -3.311 1.00 0.00 H new ATOM 329 N ARG A 22 5.919 -9.194 -3.497 1.00 0.00 N ATOM 330 CA ARG A 22 5.260 -8.513 -4.648 1.00 0.00 C ATOM 331 C ARG A 22 5.181 -7.003 -4.401 1.00 0.00 C ATOM 332 O ARG A 22 4.673 -6.258 -5.215 1.00 0.00 O ATOM 333 CB ARG A 22 3.862 -9.125 -4.723 1.00 0.00 C ATOM 334 CG ARG A 22 3.764 -10.022 -5.959 1.00 0.00 C ATOM 335 CD ARG A 22 4.938 -11.006 -5.980 1.00 0.00 C ATOM 336 NE ARG A 22 4.689 -11.873 -7.163 1.00 0.00 N ATOM 337 CZ ARG A 22 3.795 -12.821 -7.104 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.121 -13.023 -6.004 1.00 0.00 N ATOM 339 NH2 ARG A 22 3.575 -13.573 -8.145 1.00 0.00 N ATOM 0 H ARG A 22 5.321 -9.354 -2.686 1.00 0.00 H new ATOM 0 HA ARG A 22 5.812 -8.648 -5.578 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.658 -9.705 -3.823 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.110 -8.337 -4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.820 -10.568 -5.950 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.772 -9.413 -6.863 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.890 -10.483 -6.067 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.979 -11.592 -5.062 1.00 0.00 H new ATOM 0 HE ARG A 22 5.219 -11.726 -8.022 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.293 -12.438 -5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.423 -13.766 -5.963 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.102 -13.420 -9.005 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.876 -14.315 -8.100 1.00 0.00 H new ATOM 353 N GLN A 23 5.679 -6.548 -3.284 1.00 0.00 N ATOM 354 CA GLN A 23 5.634 -5.087 -2.985 1.00 0.00 C ATOM 355 C GLN A 23 5.980 -4.277 -4.239 1.00 0.00 C ATOM 356 O GLN A 23 5.397 -3.245 -4.504 1.00 0.00 O ATOM 357 CB GLN A 23 6.695 -4.873 -1.905 1.00 0.00 C ATOM 358 CG GLN A 23 8.043 -5.393 -2.404 1.00 0.00 C ATOM 359 CD GLN A 23 9.105 -5.178 -1.324 1.00 0.00 C ATOM 360 OE1 GLN A 23 9.170 -5.919 -0.364 1.00 0.00 O ATOM 361 NE2 GLN A 23 9.944 -4.185 -1.441 1.00 0.00 N ATOM 0 H GLN A 23 6.116 -7.124 -2.565 1.00 0.00 H new ATOM 0 HA GLN A 23 4.645 -4.764 -2.660 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.770 -3.814 -1.659 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.409 -5.393 -0.991 1.00 0.00 H new ATOM 0 HG2 GLN A 23 7.968 -6.452 -2.649 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.329 -4.874 -3.319 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.889 -3.563 -2.248 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.655 -4.031 -0.726 1.00 0.00 H new ATOM 370 N ARG A 24 6.926 -4.738 -5.011 1.00 0.00 N ATOM 371 CA ARG A 24 7.310 -3.997 -6.247 1.00 0.00 C ATOM 372 C ARG A 24 6.059 -3.518 -6.989 1.00 0.00 C ATOM 373 O ARG A 24 6.059 -2.485 -7.627 1.00 0.00 O ATOM 374 CB ARG A 24 8.084 -5.009 -7.091 1.00 0.00 C ATOM 375 CG ARG A 24 8.523 -4.352 -8.401 1.00 0.00 C ATOM 376 CD ARG A 24 7.847 -5.056 -9.580 1.00 0.00 C ATOM 377 NE ARG A 24 8.774 -4.850 -10.727 1.00 0.00 N ATOM 378 CZ ARG A 24 8.321 -4.849 -11.954 1.00 0.00 C ATOM 379 NH1 ARG A 24 7.055 -5.070 -12.191 1.00 0.00 N ATOM 380 NH2 ARG A 24 9.139 -4.637 -12.948 1.00 0.00 N ATOM 0 H ARG A 24 7.450 -5.596 -4.839 1.00 0.00 H new ATOM 0 HA ARG A 24 7.905 -3.110 -6.029 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.955 -5.366 -6.541 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.460 -5.878 -7.299 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.259 -3.295 -8.396 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.607 -4.409 -8.503 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.699 -6.117 -9.376 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.864 -4.631 -9.784 1.00 0.00 H new ATOM 0 HE ARG A 24 9.769 -4.709 -10.555 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.414 -5.245 -11.417 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.708 -5.068 -13.150 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.129 -4.473 -12.767 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.788 -4.636 -13.906 1.00 0.00 H new ATOM 394 N LEU A 25 4.991 -4.262 -6.906 1.00 0.00 N ATOM 395 CA LEU A 25 3.740 -3.850 -7.602 1.00 0.00 C ATOM 396 C LEU A 25 2.779 -3.194 -6.606 1.00 0.00 C ATOM 397 O LEU A 25 2.023 -2.307 -6.953 1.00 0.00 O ATOM 398 CB LEU A 25 3.148 -5.149 -8.150 1.00 0.00 C ATOM 399 CG LEU A 25 1.717 -4.901 -8.629 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.657 -5.053 -10.149 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.781 -5.922 -7.977 1.00 0.00 C ATOM 0 H LEU A 25 4.930 -5.138 -6.386 1.00 0.00 H new ATOM 0 HA LEU A 25 3.922 -3.123 -8.393 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.758 -5.519 -8.974 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.155 -5.918 -7.377 1.00 0.00 H new ATOM 0 HG LEU A 25 1.408 -3.893 -8.352 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.638 -4.877 -10.492 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.327 -4.329 -10.614 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.964 -6.062 -10.426 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.240 -5.748 -8.316 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.090 -6.929 -8.257 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.826 -5.817 -6.893 1.00 0.00 H new ATOM 413 N MET A 26 2.804 -3.621 -5.373 1.00 0.00 N ATOM 414 CA MET A 26 1.892 -3.022 -4.356 1.00 0.00 C ATOM 415 C MET A 26 2.356 -1.608 -3.993 1.00 0.00 C ATOM 416 O MET A 26 1.591 -0.797 -3.512 1.00 0.00 O ATOM 417 CB MET A 26 1.992 -3.941 -3.140 1.00 0.00 C ATOM 418 CG MET A 26 0.726 -3.804 -2.293 1.00 0.00 C ATOM 419 SD MET A 26 -0.150 -5.386 -2.252 1.00 0.00 S ATOM 420 CE MET A 26 -0.832 -5.224 -0.584 1.00 0.00 C ATOM 0 H MET A 26 3.416 -4.359 -5.025 1.00 0.00 H new ATOM 0 HA MET A 26 0.869 -2.938 -4.723 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.117 -4.975 -3.461 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.869 -3.683 -2.547 1.00 0.00 H new ATOM 0 HG2 MET A 26 0.985 -3.494 -1.281 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.081 -3.030 -2.708 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.350 -5.944 0.078 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.653 -4.214 -0.214 1.00 0.00 H new ATOM 0 HE3 MET A 26 -1.905 -5.416 -0.609 1.00 0.00 H new ATOM 430 N LYS A 27 3.604 -1.308 -4.220 1.00 0.00 N ATOM 431 CA LYS A 27 4.118 0.051 -3.889 1.00 0.00 C ATOM 432 C LYS A 27 3.144 1.126 -4.382 1.00 0.00 C ATOM 433 O LYS A 27 2.748 2.003 -3.642 1.00 0.00 O ATOM 434 CB LYS A 27 5.451 0.158 -4.631 1.00 0.00 C ATOM 435 CG LYS A 27 6.602 0.179 -3.623 1.00 0.00 C ATOM 436 CD LYS A 27 7.075 1.619 -3.415 1.00 0.00 C ATOM 437 CE LYS A 27 7.956 1.696 -2.164 1.00 0.00 C ATOM 438 NZ LYS A 27 7.988 3.140 -1.797 1.00 0.00 N ATOM 0 H LYS A 27 4.292 -1.946 -4.621 1.00 0.00 H new ATOM 0 HA LYS A 27 4.232 0.197 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.567 -0.684 -5.313 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.469 1.064 -5.237 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.276 -0.248 -2.675 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.426 -0.437 -3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.634 1.958 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.217 2.282 -3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.544 1.093 -1.355 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.959 1.318 -2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.574 3.269 -0.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.391 3.689 -2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.021 3.471 -1.604 1.00 0.00 H new ATOM 452 N ARG A 28 2.762 1.071 -5.630 1.00 0.00 N ATOM 453 CA ARG A 28 1.824 2.099 -6.168 1.00 0.00 C ATOM 454 C ARG A 28 0.390 1.558 -6.228 1.00 0.00 C ATOM 455 O ARG A 28 -0.558 2.309 -6.350 1.00 0.00 O ATOM 456 CB ARG A 28 2.344 2.407 -7.574 1.00 0.00 C ATOM 457 CG ARG A 28 2.027 1.241 -8.512 1.00 0.00 C ATOM 458 CD ARG A 28 3.274 0.890 -9.329 1.00 0.00 C ATOM 459 NE ARG A 28 3.029 1.477 -10.677 1.00 0.00 N ATOM 460 CZ ARG A 28 2.118 0.962 -11.458 1.00 0.00 C ATOM 461 NH1 ARG A 28 1.423 -0.069 -11.064 1.00 0.00 N ATOM 462 NH2 ARG A 28 1.899 1.478 -12.635 1.00 0.00 N ATOM 0 H ARG A 28 3.058 0.360 -6.299 1.00 0.00 H new ATOM 0 HA ARG A 28 1.789 2.987 -5.537 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.885 3.322 -7.949 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.420 2.579 -7.544 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.701 0.375 -7.936 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.206 1.508 -9.178 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.173 1.306 -8.875 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.416 -0.189 -9.388 1.00 0.00 H new ATOM 0 HE ARG A 28 3.573 2.281 -10.989 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.590 -0.475 -10.143 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.712 -0.469 -11.676 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.440 2.285 -12.947 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.187 1.075 -13.244 1.00 0.00 H new ATOM 476 N LEU A 29 0.218 0.267 -6.150 1.00 0.00 N ATOM 477 CA LEU A 29 -1.162 -0.300 -6.210 1.00 0.00 C ATOM 478 C LEU A 29 -1.884 -0.110 -4.873 1.00 0.00 C ATOM 479 O LEU A 29 -2.959 0.452 -4.816 1.00 0.00 O ATOM 480 CB LEU A 29 -0.967 -1.788 -6.507 1.00 0.00 C ATOM 481 CG LEU A 29 -1.245 -2.052 -7.988 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.210 -3.557 -8.254 1.00 0.00 C ATOM 483 CD2 LEU A 29 -2.627 -1.503 -8.354 1.00 0.00 C ATOM 0 H LEU A 29 0.967 -0.417 -6.048 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.772 0.193 -6.967 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.050 -2.090 -6.257 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.637 -2.384 -5.888 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.485 -1.558 -8.593 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.408 -3.745 -9.309 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.227 -3.950 -7.994 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.970 -4.051 -7.649 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.825 -1.691 -9.409 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.387 -1.997 -7.748 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.654 -0.430 -8.165 1.00 0.00 H new ATOM 495 N CYS A 30 -1.308 -0.573 -3.798 1.00 0.00 N ATOM 496 CA CYS A 30 -1.975 -0.414 -2.472 1.00 0.00 C ATOM 497 C CYS A 30 -0.939 -0.131 -1.384 1.00 0.00 C ATOM 498 O CYS A 30 -0.659 -0.978 -0.560 1.00 0.00 O ATOM 499 CB CYS A 30 -2.671 -1.749 -2.211 1.00 0.00 C ATOM 500 SG CYS A 30 -4.042 -1.489 -1.059 1.00 0.00 S ATOM 0 H CYS A 30 -0.408 -1.053 -3.778 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.677 0.420 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.041 -2.169 -3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.963 -2.467 -1.797 1.00 0.00 H new ATOM 505 N PRO A 31 -0.406 1.061 -1.414 1.00 0.00 N ATOM 506 CA PRO A 31 0.606 1.463 -0.410 1.00 0.00 C ATOM 507 C PRO A 31 -0.063 1.693 0.946 1.00 0.00 C ATOM 508 O PRO A 31 0.589 1.778 1.967 1.00 0.00 O ATOM 509 CB PRO A 31 1.166 2.769 -0.969 1.00 0.00 C ATOM 510 CG PRO A 31 0.078 3.312 -1.840 1.00 0.00 C ATOM 511 CD PRO A 31 -0.693 2.132 -2.375 1.00 0.00 C ATOM 0 HA PRO A 31 1.378 0.711 -0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.417 3.466 -0.169 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.079 2.596 -1.539 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.576 3.974 -1.272 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.496 3.901 -2.656 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.761 2.344 -2.431 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.368 1.865 -3.381 1.00 0.00 H new ATOM 519 N ARG A 32 -1.365 1.796 0.963 1.00 0.00 N ATOM 520 CA ARG A 32 -2.080 2.021 2.251 1.00 0.00 C ATOM 521 C ARG A 32 -1.941 0.790 3.152 1.00 0.00 C ATOM 522 O ARG A 32 -1.678 0.900 4.333 1.00 0.00 O ATOM 523 CB ARG A 32 -3.542 2.238 1.857 1.00 0.00 C ATOM 524 CG ARG A 32 -3.689 3.594 1.163 1.00 0.00 C ATOM 525 CD ARG A 32 -5.170 3.973 1.081 1.00 0.00 C ATOM 526 NE ARG A 32 -5.558 4.317 2.477 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.730 4.844 2.722 1.00 0.00 C ATOM 528 NH1 ARG A 32 -7.564 5.077 1.743 1.00 0.00 N ATOM 529 NH2 ARG A 32 -7.066 5.141 3.947 1.00 0.00 N ATOM 0 H ARG A 32 -1.964 1.734 0.140 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.678 2.868 2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.873 1.440 1.192 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.177 2.200 2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.138 4.357 1.713 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.259 3.550 0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.325 4.817 0.409 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.768 3.146 0.697 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.909 4.141 3.244 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.302 4.848 0.784 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.477 5.488 1.938 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.415 4.962 4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.979 5.552 4.140 1.00 0.00 H new ATOM 543 N SER A 33 -2.117 -0.380 2.601 1.00 0.00 N ATOM 544 CA SER A 33 -1.999 -1.620 3.423 1.00 0.00 C ATOM 545 C SER A 33 -0.530 -1.897 3.763 1.00 0.00 C ATOM 546 O SER A 33 -0.121 -1.813 4.904 1.00 0.00 O ATOM 547 CB SER A 33 -2.563 -2.734 2.544 1.00 0.00 C ATOM 548 OG SER A 33 -2.209 -3.994 3.100 1.00 0.00 O ATOM 0 H SER A 33 -2.338 -0.532 1.617 1.00 0.00 H new ATOM 0 HA SER A 33 -2.533 -1.537 4.370 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.647 -2.645 2.475 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.171 -2.647 1.531 1.00 0.00 H new ATOM 0 HG SER A 33 -1.585 -4.453 2.499 1.00 0.00 H new ATOM 554 N CYS A 34 0.268 -2.227 2.782 1.00 0.00 N ATOM 555 CA CYS A 34 1.708 -2.508 3.055 1.00 0.00 C ATOM 556 C CYS A 34 2.385 -1.259 3.627 1.00 0.00 C ATOM 557 O CYS A 34 3.481 -1.317 4.147 1.00 0.00 O ATOM 558 CB CYS A 34 2.317 -2.873 1.699 1.00 0.00 C ATOM 559 SG CYS A 34 1.520 -4.365 1.054 1.00 0.00 S ATOM 0 H CYS A 34 -0.014 -2.314 1.806 1.00 0.00 H new ATOM 0 HA CYS A 34 1.839 -3.309 3.783 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.188 -2.048 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.389 -3.038 1.804 1.00 0.00 H new ATOM 564 N ASP A 35 1.735 -0.129 3.536 1.00 0.00 N ATOM 565 CA ASP A 35 2.334 1.126 4.076 1.00 0.00 C ATOM 566 C ASP A 35 3.532 1.558 3.227 1.00 0.00 C ATOM 567 O ASP A 35 4.623 1.749 3.727 1.00 0.00 O ATOM 568 CB ASP A 35 2.783 0.779 5.496 1.00 0.00 C ATOM 569 CG ASP A 35 2.607 1.998 6.401 1.00 0.00 C ATOM 570 OD1 ASP A 35 3.303 2.977 6.183 1.00 0.00 O ATOM 571 OD2 ASP A 35 1.780 1.934 7.295 1.00 0.00 O ATOM 0 H ASP A 35 0.814 -0.021 3.111 1.00 0.00 H new ATOM 0 HA ASP A 35 1.624 1.953 4.063 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.199 -0.058 5.879 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.827 0.464 5.492 1.00 0.00 H new ATOM 576 N PHE A 36 3.336 1.721 1.948 1.00 0.00 N ATOM 577 CA PHE A 36 4.462 2.148 1.072 1.00 0.00 C ATOM 578 C PHE A 36 4.425 3.666 0.875 1.00 0.00 C ATOM 579 O PHE A 36 5.009 4.197 -0.049 1.00 0.00 O ATOM 580 CB PHE A 36 4.229 1.431 -0.258 1.00 0.00 C ATOM 581 CG PHE A 36 4.699 0.000 -0.147 1.00 0.00 C ATOM 582 CD1 PHE A 36 6.025 -0.277 0.207 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.808 -1.049 -0.396 1.00 0.00 C ATOM 584 CE1 PHE A 36 6.460 -1.604 0.308 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.241 -2.375 -0.295 1.00 0.00 C ATOM 586 CZ PHE A 36 5.568 -2.653 0.058 1.00 0.00 C ATOM 0 H PHE A 36 2.445 1.577 1.472 1.00 0.00 H new ATOM 0 HA PHE A 36 5.434 1.902 1.500 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.171 1.458 -0.518 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.767 1.941 -1.057 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.712 0.533 0.402 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.785 -0.835 -0.667 1.00 0.00 H new ATOM 0 HE1 PHE A 36 7.483 -1.818 0.579 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.553 -3.184 -0.489 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.903 -3.677 0.137 1.00 0.00 H new ATOM 596 N CYS A 37 3.745 4.370 1.738 1.00 0.00 N ATOM 597 CA CYS A 37 3.676 5.854 1.597 1.00 0.00 C ATOM 598 C CYS A 37 5.070 6.414 1.305 1.00 0.00 C ATOM 599 O CYS A 37 5.346 6.862 0.209 1.00 0.00 O ATOM 600 CB CYS A 37 3.166 6.370 2.946 1.00 0.00 C ATOM 601 SG CYS A 37 1.609 5.549 3.369 1.00 0.00 S ATOM 602 OXT CYS A 37 5.971 6.407 2.250 1.00 0.00 O ATOM 0 H CYS A 37 3.235 3.984 2.533 1.00 0.00 H new ATOM 0 HA CYS A 37 3.024 6.159 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.909 6.183 3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.018 7.449 2.900 1.00 0.00 H new TER 608 CYS A 37