USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 299 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 Set 1.1: A 28 SER OG : rot 164:sc= 2.08 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -4.55 K(o=-2.5,f=-0.71) USER MOD Set 2.1: A 25 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= -0.0138 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.616 USER MOD Single : A 6 THR OG1 : rot 30:sc= 0.116 USER MOD Single : A 12 GLN : amide:sc= -0.249 X(o=-0.25,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc=-0.00194 (180deg=-0.0444) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 85:sc= 1.06 USER MOD Single : A 21 THR OG1 : rot -81:sc= 0.205 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -12:sc= 0.994 USER MOD Single : A 36 SER OG : rot 23:sc= 0.0238 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.267 16.663 1.289 1.00 0.00 N ATOM 2 CA ALA A 1 -12.808 16.381 1.298 1.00 0.00 C ATOM 3 C ALA A 1 -12.540 14.881 1.263 1.00 0.00 C ATOM 4 O ALA A 1 -11.762 14.398 0.441 1.00 0.00 O ATOM 5 CB ALA A 1 -12.159 17.005 2.524 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.422 17.691 1.313 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.691 16.269 0.425 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.710 16.226 2.122 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.371 16.824 0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.090 16.791 2.519 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.313 18.084 2.508 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.608 16.588 3.425 1.00 0.00 H new ATOM 13 N MET A 2 -13.189 14.148 2.162 1.00 0.00 N ATOM 14 CA MET A 2 -13.021 12.701 2.234 1.00 0.00 C ATOM 15 C MET A 2 -11.568 12.336 2.521 1.00 0.00 C ATOM 16 O MET A 2 -10.724 13.211 2.714 1.00 0.00 O ATOM 17 CB MET A 2 -13.476 12.048 0.927 1.00 0.00 C ATOM 18 CG MET A 2 -14.950 11.679 0.912 1.00 0.00 C ATOM 19 SD MET A 2 -15.708 11.913 -0.707 1.00 0.00 S ATOM 20 CE MET A 2 -17.437 12.032 -0.258 1.00 0.00 C ATOM 0 H MET A 2 -13.836 14.532 2.851 1.00 0.00 H new ATOM 0 HA MET A 2 -13.638 12.328 3.052 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.272 12.729 0.100 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.883 11.150 0.754 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.063 10.638 1.215 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.480 12.284 1.648 1.00 0.00 H new ATOM 0 HE1 MET A 2 -18.037 12.179 -1.156 1.00 0.00 H new ATOM 0 HE2 MET A 2 -17.748 11.113 0.240 1.00 0.00 H new ATOM 0 HE3 MET A 2 -17.581 12.876 0.416 1.00 0.00 H new ATOM 30 N ASP A 3 -11.284 11.038 2.547 1.00 0.00 N ATOM 31 CA ASP A 3 -9.933 10.556 2.810 1.00 0.00 C ATOM 32 C ASP A 3 -9.434 9.682 1.663 1.00 0.00 C ATOM 33 O ASP A 3 -9.977 8.607 1.408 1.00 0.00 O ATOM 34 CB ASP A 3 -9.896 9.768 4.120 1.00 0.00 C ATOM 35 CG ASP A 3 -11.006 8.738 4.207 1.00 0.00 C ATOM 36 OD1 ASP A 3 -10.886 7.680 3.554 1.00 0.00 O ATOM 37 OD2 ASP A 3 -11.994 8.990 4.928 1.00 0.00 O ATOM 0 H ASP A 3 -11.971 10.301 2.389 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.276 11.421 2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.932 9.268 4.213 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.979 10.459 4.959 1.00 0.00 H new ATOM 42 N CYS A 4 -8.399 10.152 0.975 1.00 0.00 N ATOM 43 CA CYS A 4 -7.826 9.413 -0.145 1.00 0.00 C ATOM 44 C CYS A 4 -6.464 8.834 0.222 1.00 0.00 C ATOM 45 O CYS A 4 -6.058 7.799 -0.307 1.00 0.00 O ATOM 46 CB CYS A 4 -7.694 10.322 -1.368 1.00 0.00 C ATOM 47 SG CYS A 4 -9.283 10.765 -2.140 1.00 0.00 S ATOM 0 H CYS A 4 -7.940 11.041 1.173 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.497 8.588 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.178 11.236 -1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.068 9.827 -2.110 1.00 0.00 H new ATOM 52 N THR A 5 -5.762 9.511 1.131 1.00 0.00 N ATOM 53 CA THR A 5 -4.439 9.073 1.577 1.00 0.00 C ATOM 54 C THR A 5 -3.577 8.616 0.401 1.00 0.00 C ATOM 55 O THR A 5 -3.346 7.422 0.213 1.00 0.00 O ATOM 56 CB THR A 5 -4.565 7.945 2.606 1.00 0.00 C ATOM 57 OG1 THR A 5 -3.292 7.408 2.918 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.443 6.801 2.146 1.00 0.00 C ATOM 0 H THR A 5 -6.090 10.369 1.575 1.00 0.00 H new ATOM 0 HA THR A 5 -3.949 9.927 2.044 1.00 0.00 H new ATOM 0 HB THR A 5 -5.028 8.406 3.479 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.392 6.690 3.578 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.486 6.040 2.925 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.448 7.172 1.945 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.028 6.367 1.236 1.00 0.00 H new ATOM 66 N THR A 6 -3.105 9.577 -0.387 1.00 0.00 N ATOM 67 CA THR A 6 -2.270 9.276 -1.545 1.00 0.00 C ATOM 68 C THR A 6 -1.013 8.518 -1.129 1.00 0.00 C ATOM 69 O THR A 6 -0.298 8.933 -0.217 1.00 0.00 O ATOM 70 CB THR A 6 -1.885 10.565 -2.271 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.260 11.475 -1.383 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.067 11.274 -2.898 1.00 0.00 C ATOM 0 H THR A 6 -3.286 10.571 -0.245 1.00 0.00 H new ATOM 0 HA THR A 6 -2.846 8.644 -2.221 1.00 0.00 H new ATOM 0 HB THR A 6 -1.203 10.257 -3.064 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.785 10.977 -0.685 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.725 12.181 -3.397 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.541 10.616 -3.626 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.787 11.536 -2.123 1.00 0.00 H new ATOM 80 N GLY A 7 -0.749 7.405 -1.805 1.00 0.00 N ATOM 81 CA GLY A 7 0.421 6.606 -1.493 1.00 0.00 C ATOM 82 C GLY A 7 0.487 5.330 -2.312 1.00 0.00 C ATOM 83 O GLY A 7 -0.415 5.051 -3.101 1.00 0.00 O ATOM 0 H GLY A 7 -1.325 7.042 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.319 7.197 -1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.413 6.354 -0.433 1.00 0.00 H new ATOM 87 N PRO A 8 1.553 4.529 -2.146 1.00 0.00 N ATOM 88 CA PRO A 8 1.722 3.276 -2.884 1.00 0.00 C ATOM 89 C PRO A 8 0.890 2.137 -2.300 1.00 0.00 C ATOM 90 O PRO A 8 1.420 1.079 -1.961 1.00 0.00 O ATOM 91 CB PRO A 8 3.212 2.986 -2.724 1.00 0.00 C ATOM 92 CG PRO A 8 3.568 3.579 -1.404 1.00 0.00 C ATOM 93 CD PRO A 8 2.681 4.785 -1.228 1.00 0.00 C ATOM 0 HA PRO A 8 1.392 3.360 -3.920 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.412 1.915 -2.745 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.792 3.435 -3.530 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.411 2.860 -0.600 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.620 3.863 -1.376 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.343 4.886 -0.197 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.204 5.707 -1.484 1.00 0.00 H new ATOM 101 N CYS A 9 -0.416 2.358 -2.187 1.00 0.00 N ATOM 102 CA CYS A 9 -1.318 1.347 -1.645 1.00 0.00 C ATOM 103 C CYS A 9 -2.773 1.797 -1.753 1.00 0.00 C ATOM 104 O CYS A 9 -3.592 1.503 -0.882 1.00 0.00 O ATOM 105 CB CYS A 9 -0.966 1.049 -0.185 1.00 0.00 C ATOM 106 SG CYS A 9 -0.009 -0.484 0.051 1.00 0.00 S ATOM 0 H CYS A 9 -0.873 3.227 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.198 0.437 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.396 1.886 0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.887 0.982 0.393 1.00 0.00 H new ATOM 111 N CYS A 10 -3.090 2.509 -2.830 1.00 0.00 N ATOM 112 CA CYS A 10 -4.447 2.995 -3.052 1.00 0.00 C ATOM 113 C CYS A 10 -4.590 3.591 -4.448 1.00 0.00 C ATOM 114 O CYS A 10 -4.010 4.634 -4.751 1.00 0.00 O ATOM 115 CB CYS A 10 -4.818 4.039 -1.996 1.00 0.00 C ATOM 116 SG CYS A 10 -3.702 5.478 -1.947 1.00 0.00 S ATOM 0 H CYS A 10 -2.426 2.762 -3.562 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.128 2.148 -2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.833 4.387 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.822 3.563 -1.016 1.00 0.00 H new ATOM 121 N ARG A 11 -5.365 2.922 -5.295 1.00 0.00 N ATOM 122 CA ARG A 11 -5.585 3.383 -6.660 1.00 0.00 C ATOM 123 C ARG A 11 -6.204 4.778 -6.672 1.00 0.00 C ATOM 124 O ARG A 11 -7.426 4.925 -6.685 1.00 0.00 O ATOM 125 CB ARG A 11 -6.489 2.403 -7.412 1.00 0.00 C ATOM 126 CG ARG A 11 -6.041 2.136 -8.840 1.00 0.00 C ATOM 127 CD ARG A 11 -6.119 3.392 -9.693 1.00 0.00 C ATOM 128 NE ARG A 11 -5.310 3.282 -10.904 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.467 4.059 -11.973 1.00 0.00 C ATOM 130 NH1 ARG A 11 -6.400 5.002 -11.986 1.00 0.00 N ATOM 131 NH2 ARG A 11 -4.687 3.892 -13.033 1.00 0.00 N ATOM 0 H ARG A 11 -5.852 2.057 -5.059 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.618 3.432 -7.161 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.520 1.459 -6.867 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.505 2.797 -7.426 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.018 1.760 -8.837 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.665 1.358 -9.279 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.157 3.581 -9.966 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.783 4.249 -9.109 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.582 2.568 -10.932 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.002 5.135 -11.174 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.515 5.594 -12.808 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.968 3.169 -13.028 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.806 4.487 -13.853 1.00 0.00 H new ATOM 145 N GLN A 12 -5.350 5.798 -6.670 1.00 0.00 N ATOM 146 CA GLN A 12 -5.807 7.185 -6.681 1.00 0.00 C ATOM 147 C GLN A 12 -6.480 7.551 -5.364 1.00 0.00 C ATOM 148 O GLN A 12 -5.963 8.359 -4.593 1.00 0.00 O ATOM 149 CB GLN A 12 -6.772 7.423 -7.846 1.00 0.00 C ATOM 150 CG GLN A 12 -6.263 6.891 -9.176 1.00 0.00 C ATOM 151 CD GLN A 12 -6.537 7.839 -10.326 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.814 8.814 -10.529 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.588 7.558 -11.088 1.00 0.00 N ATOM 0 H GLN A 12 -4.336 5.690 -6.661 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.933 7.823 -6.809 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.728 6.951 -7.617 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.959 8.493 -7.940 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.190 6.712 -9.105 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.733 5.930 -9.383 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.161 6.739 -10.884 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.822 8.161 -11.877 1.00 0.00 H new ATOM 162 N CYS A 13 -7.635 6.951 -5.115 1.00 0.00 N ATOM 163 CA CYS A 13 -8.386 7.212 -3.892 1.00 0.00 C ATOM 164 C CYS A 13 -9.218 5.996 -3.493 1.00 0.00 C ATOM 165 O CYS A 13 -10.392 6.123 -3.143 1.00 0.00 O ATOM 166 CB CYS A 13 -9.293 8.430 -4.078 1.00 0.00 C ATOM 167 SG CYS A 13 -10.136 8.970 -2.555 1.00 0.00 S ATOM 0 H CYS A 13 -8.074 6.279 -5.744 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.673 7.417 -3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.697 9.257 -4.464 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.044 8.198 -4.833 1.00 0.00 H new ATOM 172 N LYS A 14 -8.604 4.819 -3.545 1.00 0.00 N ATOM 173 CA LYS A 14 -9.290 3.585 -3.186 1.00 0.00 C ATOM 174 C LYS A 14 -8.320 2.590 -2.561 1.00 0.00 C ATOM 175 O LYS A 14 -7.347 2.177 -3.193 1.00 0.00 O ATOM 176 CB LYS A 14 -9.951 2.966 -4.419 1.00 0.00 C ATOM 177 CG LYS A 14 -11.163 3.739 -4.913 1.00 0.00 C ATOM 178 CD LYS A 14 -12.228 2.809 -5.471 1.00 0.00 C ATOM 179 CE LYS A 14 -13.320 2.537 -4.449 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.772 1.965 -3.188 1.00 0.00 N ATOM 0 H LYS A 14 -7.633 4.694 -3.832 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.061 3.825 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.217 2.906 -5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.252 1.945 -4.185 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.582 4.323 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.856 4.446 -5.684 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.667 3.252 -6.365 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.769 1.868 -5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.848 3.464 -4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.050 1.848 -4.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.556 1.669 -2.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.176 1.142 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.201 2.684 -2.700 1.00 0.00 H new ATOM 194 N LEU A 15 -8.589 2.207 -1.316 1.00 0.00 N ATOM 195 CA LEU A 15 -7.738 1.258 -0.605 1.00 0.00 C ATOM 196 C LEU A 15 -7.446 0.035 -1.468 1.00 0.00 C ATOM 197 O LEU A 15 -8.323 -0.796 -1.700 1.00 0.00 O ATOM 198 CB LEU A 15 -8.402 0.825 0.703 1.00 0.00 C ATOM 199 CG LEU A 15 -8.400 1.878 1.812 1.00 0.00 C ATOM 200 CD1 LEU A 15 -9.021 1.317 3.081 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.983 2.365 2.080 1.00 0.00 C ATOM 0 H LEU A 15 -9.390 2.539 -0.779 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.795 1.755 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.434 0.544 0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.897 -0.068 1.071 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.000 2.727 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.011 2.080 3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.049 1.016 2.881 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.448 0.451 3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.999 3.114 2.872 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.362 1.524 2.388 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.572 2.806 1.172 1.00 0.00 H new ATOM 213 N LYS A 16 -6.207 -0.067 -1.942 1.00 0.00 N ATOM 214 CA LYS A 16 -5.801 -1.189 -2.783 1.00 0.00 C ATOM 215 C LYS A 16 -6.190 -2.521 -2.141 1.00 0.00 C ATOM 216 O LYS A 16 -6.208 -2.646 -0.917 1.00 0.00 O ATOM 217 CB LYS A 16 -4.290 -1.147 -3.028 1.00 0.00 C ATOM 218 CG LYS A 16 -3.910 -1.184 -4.500 1.00 0.00 C ATOM 219 CD LYS A 16 -2.579 -0.491 -4.750 1.00 0.00 C ATOM 220 CE LYS A 16 -2.776 0.900 -5.330 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.858 0.876 -6.817 1.00 0.00 N ATOM 0 H LYS A 16 -5.468 0.612 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.320 -1.103 -3.738 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.883 -0.241 -2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.824 -1.992 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.851 -2.219 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.689 -0.702 -5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.023 -0.421 -3.815 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.978 -1.090 -5.434 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.688 1.337 -4.923 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.950 1.542 -5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.992 1.844 -7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.978 0.483 -7.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.661 0.284 -7.111 1.00 0.00 H new ATOM 235 N PRO A 17 -6.508 -3.537 -2.961 1.00 0.00 N ATOM 236 CA PRO A 17 -6.896 -4.861 -2.467 1.00 0.00 C ATOM 237 C PRO A 17 -5.882 -5.427 -1.478 1.00 0.00 C ATOM 238 O PRO A 17 -4.685 -5.479 -1.762 1.00 0.00 O ATOM 239 CB PRO A 17 -6.954 -5.730 -3.734 1.00 0.00 C ATOM 240 CG PRO A 17 -6.305 -4.920 -4.808 1.00 0.00 C ATOM 241 CD PRO A 17 -6.513 -3.484 -4.428 1.00 0.00 C ATOM 0 HA PRO A 17 -7.840 -4.826 -1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.431 -6.675 -3.585 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.984 -5.974 -3.995 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.243 -5.153 -4.884 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.749 -5.134 -5.780 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.719 -2.844 -4.813 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.454 -3.094 -4.816 1.00 0.00 H new ATOM 249 N ALA A 18 -6.370 -5.849 -0.315 1.00 0.00 N ATOM 250 CA ALA A 18 -5.509 -6.412 0.720 1.00 0.00 C ATOM 251 C ALA A 18 -4.629 -7.526 0.162 1.00 0.00 C ATOM 252 O ALA A 18 -5.127 -8.557 -0.291 1.00 0.00 O ATOM 253 CB ALA A 18 -6.347 -6.930 1.879 1.00 0.00 C ATOM 0 H ALA A 18 -7.358 -5.812 -0.066 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.856 -5.618 1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.692 -7.347 2.644 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.926 -6.110 2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.025 -7.704 1.520 1.00 0.00 H new ATOM 259 N GLY A 19 -3.318 -7.310 0.197 1.00 0.00 N ATOM 260 CA GLY A 19 -2.387 -8.302 -0.309 1.00 0.00 C ATOM 261 C GLY A 19 -1.660 -7.833 -1.554 1.00 0.00 C ATOM 262 O GLY A 19 -1.189 -8.647 -2.349 1.00 0.00 O ATOM 0 H GLY A 19 -2.883 -6.465 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.658 -8.540 0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.927 -9.222 -0.532 1.00 0.00 H new ATOM 266 N THR A 20 -1.567 -6.518 -1.725 1.00 0.00 N ATOM 267 CA THR A 20 -0.892 -5.942 -2.882 1.00 0.00 C ATOM 268 C THR A 20 0.404 -5.253 -2.468 1.00 0.00 C ATOM 269 O THR A 20 0.399 -4.354 -1.627 1.00 0.00 O ATOM 270 CB THR A 20 -1.810 -4.945 -3.591 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.026 -5.565 -3.969 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.194 -4.344 -4.835 1.00 0.00 C ATOM 0 H THR A 20 -1.951 -5.831 -1.076 1.00 0.00 H new ATOM 0 HA THR A 20 -0.648 -6.752 -3.569 1.00 0.00 H new ATOM 0 HB THR A 20 -1.982 -4.146 -2.869 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.652 -5.544 -3.215 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.898 -3.646 -5.289 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.279 -3.815 -4.569 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.961 -5.137 -5.545 1.00 0.00 H new ATOM 280 N THR A 21 1.513 -5.680 -3.062 1.00 0.00 N ATOM 281 CA THR A 21 2.817 -5.104 -2.754 1.00 0.00 C ATOM 282 C THR A 21 2.838 -3.610 -3.062 1.00 0.00 C ATOM 283 O THR A 21 2.077 -3.128 -3.901 1.00 0.00 O ATOM 284 CB THR A 21 3.917 -5.818 -3.545 1.00 0.00 C ATOM 285 OG1 THR A 21 3.358 -6.669 -4.531 1.00 0.00 O ATOM 286 CG2 THR A 21 4.827 -6.659 -2.676 1.00 0.00 C ATOM 0 H THR A 21 1.535 -6.423 -3.760 1.00 0.00 H new ATOM 0 HA THR A 21 3.003 -5.239 -1.689 1.00 0.00 H new ATOM 0 HB THR A 21 4.507 -5.022 -4.001 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.082 -7.513 -4.116 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.584 -7.137 -3.298 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.314 -6.023 -1.937 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.240 -7.423 -2.167 1.00 0.00 H new ATOM 294 N CYS A 22 3.714 -2.882 -2.377 1.00 0.00 N ATOM 295 CA CYS A 22 3.835 -1.442 -2.577 1.00 0.00 C ATOM 296 C CYS A 22 5.261 -1.064 -2.964 1.00 0.00 C ATOM 297 O CYS A 22 5.475 -0.248 -3.860 1.00 0.00 O ATOM 298 CB CYS A 22 3.422 -0.694 -1.308 1.00 0.00 C ATOM 299 SG CYS A 22 4.296 -1.239 0.195 1.00 0.00 S ATOM 0 H CYS A 22 4.351 -3.265 -1.678 1.00 0.00 H new ATOM 0 HA CYS A 22 3.170 -1.156 -3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.601 0.371 -1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.350 -0.820 -1.158 1.00 0.00 H new ATOM 304 N TRP A 23 6.233 -1.662 -2.282 1.00 0.00 N ATOM 305 CA TRP A 23 7.638 -1.388 -2.555 1.00 0.00 C ATOM 306 C TRP A 23 8.427 -2.684 -2.704 1.00 0.00 C ATOM 307 O TRP A 23 8.280 -3.608 -1.903 1.00 0.00 O ATOM 308 CB TRP A 23 8.240 -0.536 -1.436 1.00 0.00 C ATOM 309 CG TRP A 23 9.660 -0.133 -1.693 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.159 0.426 -2.834 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.765 -0.260 -0.791 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.507 0.655 -2.696 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.902 0.243 -1.451 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.902 -0.749 0.512 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.159 0.270 -0.852 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.151 -0.721 1.105 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.264 -0.214 0.424 1.00 0.00 C ATOM 0 H TRP A 23 6.073 -2.339 -1.536 1.00 0.00 H new ATOM 0 HA TRP A 23 7.699 -0.838 -3.494 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.634 0.360 -1.306 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.192 -1.092 -0.500 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.579 0.655 -3.716 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.114 1.065 -3.405 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.048 -1.141 1.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.020 0.659 -1.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.270 -1.097 2.111 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.226 -0.205 0.916 1.00 0.00 H new ATOM 328 N ARG A 24 9.265 -2.747 -3.733 1.00 0.00 N ATOM 329 CA ARG A 24 10.078 -3.931 -3.987 1.00 0.00 C ATOM 330 C ARG A 24 11.032 -3.696 -5.154 1.00 0.00 C ATOM 331 O ARG A 24 10.602 -3.473 -6.285 1.00 0.00 O ATOM 332 CB ARG A 24 9.183 -5.136 -4.279 1.00 0.00 C ATOM 333 CG ARG A 24 8.346 -4.982 -5.538 1.00 0.00 C ATOM 334 CD ARG A 24 7.046 -5.764 -5.442 1.00 0.00 C ATOM 335 NE ARG A 24 7.279 -7.205 -5.373 1.00 0.00 N ATOM 336 CZ ARG A 24 7.644 -7.948 -6.415 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.819 -7.391 -7.607 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.834 -9.252 -6.266 1.00 0.00 N ATOM 0 H ARG A 24 9.399 -1.992 -4.405 1.00 0.00 H new ATOM 0 HA ARG A 24 10.669 -4.134 -3.094 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.805 -6.026 -4.373 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.520 -5.300 -3.430 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.126 -3.927 -5.703 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.917 -5.327 -6.400 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.494 -5.443 -4.559 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.422 -5.538 -6.307 1.00 0.00 H new ATOM 0 HE ARG A 24 7.155 -7.669 -4.473 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.674 -6.389 -7.728 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.099 -7.965 -8.402 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.700 -9.686 -5.353 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.114 -9.821 -7.065 1.00 0.00 H new ATOM 352 N THR A 25 12.330 -3.749 -4.870 1.00 0.00 N ATOM 353 CA THR A 25 13.345 -3.543 -5.897 1.00 0.00 C ATOM 354 C THR A 25 14.018 -4.860 -6.268 1.00 0.00 C ATOM 355 O THR A 25 14.409 -5.066 -7.417 1.00 0.00 O ATOM 356 CB THR A 25 14.393 -2.540 -5.412 1.00 0.00 C ATOM 357 OG1 THR A 25 15.494 -2.495 -6.303 1.00 0.00 O ATOM 358 CG2 THR A 25 14.930 -2.855 -4.033 1.00 0.00 C ATOM 0 H THR A 25 12.703 -3.933 -3.939 1.00 0.00 H new ATOM 0 HA THR A 25 12.854 -3.145 -6.785 1.00 0.00 H new ATOM 0 HB THR A 25 13.878 -1.580 -5.372 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.153 -1.847 -5.977 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.669 -2.105 -3.750 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.111 -2.848 -3.313 1.00 0.00 H new ATOM 0 HG23 THR A 25 15.397 -3.840 -4.041 1.00 0.00 H new ATOM 366 N SER A 26 14.150 -5.748 -5.289 1.00 0.00 N ATOM 367 CA SER A 26 14.775 -7.047 -5.513 1.00 0.00 C ATOM 368 C SER A 26 14.748 -7.890 -4.243 1.00 0.00 C ATOM 369 O SER A 26 14.524 -9.100 -4.293 1.00 0.00 O ATOM 370 CB SER A 26 16.218 -6.867 -5.989 1.00 0.00 C ATOM 371 OG SER A 26 16.793 -5.693 -5.443 1.00 0.00 O ATOM 0 H SER A 26 13.833 -5.592 -4.332 1.00 0.00 H new ATOM 0 HA SER A 26 14.207 -7.567 -6.285 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.811 -7.735 -5.699 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.241 -6.815 -7.077 1.00 0.00 H new ATOM 0 HG SER A 26 17.715 -5.602 -5.761 1.00 0.00 H new ATOM 377 N VAL A 27 14.979 -7.243 -3.107 1.00 0.00 N ATOM 378 CA VAL A 27 14.982 -7.931 -1.822 1.00 0.00 C ATOM 379 C VAL A 27 13.779 -7.523 -0.978 1.00 0.00 C ATOM 380 O VAL A 27 13.262 -8.317 -0.191 1.00 0.00 O ATOM 381 CB VAL A 27 16.271 -7.640 -1.031 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.348 -8.517 0.209 1.00 0.00 C ATOM 383 CG2 VAL A 27 17.495 -7.842 -1.912 1.00 0.00 C ATOM 0 H VAL A 27 15.167 -6.242 -3.050 1.00 0.00 H new ATOM 0 HA VAL A 27 14.929 -8.999 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 27 16.250 -6.599 -0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.266 -8.296 0.754 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.489 -8.318 0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.345 -9.566 -0.087 1.00 0.00 H new ATOM 0 HG21 VAL A 27 18.396 -7.632 -1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 27 17.522 -8.873 -2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.444 -7.166 -2.766 1.00 0.00 H new ATOM 393 N SER A 28 13.338 -6.281 -1.147 1.00 0.00 N ATOM 394 CA SER A 28 12.196 -5.768 -0.400 1.00 0.00 C ATOM 395 C SER A 28 10.890 -6.345 -0.938 1.00 0.00 C ATOM 396 O SER A 28 10.776 -6.645 -2.127 1.00 0.00 O ATOM 397 CB SER A 28 12.158 -4.240 -0.471 1.00 0.00 C ATOM 398 OG SER A 28 11.445 -3.696 0.626 1.00 0.00 O ATOM 0 H SER A 28 13.754 -5.611 -1.794 1.00 0.00 H new ATOM 0 HA SER A 28 12.307 -6.074 0.640 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.175 -3.848 -0.478 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.689 -3.928 -1.404 1.00 0.00 H new ATOM 0 HG SER A 28 11.643 -2.739 0.703 1.00 0.00 H new ATOM 404 N SER A 29 9.909 -6.498 -0.056 1.00 0.00 N ATOM 405 CA SER A 29 8.611 -7.039 -0.442 1.00 0.00 C ATOM 406 C SER A 29 7.622 -6.961 0.717 1.00 0.00 C ATOM 407 O SER A 29 7.682 -7.761 1.651 1.00 0.00 O ATOM 408 CB SER A 29 8.757 -8.489 -0.906 1.00 0.00 C ATOM 409 OG SER A 29 7.503 -9.036 -1.275 1.00 0.00 O ATOM 0 H SER A 29 9.988 -6.255 0.932 1.00 0.00 H new ATOM 0 HA SER A 29 8.226 -6.438 -1.266 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.441 -8.536 -1.753 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.197 -9.087 -0.108 1.00 0.00 H new ATOM 0 HG SER A 29 7.624 -9.963 -1.569 1.00 0.00 H new ATOM 415 N HIS A 30 6.714 -5.993 0.650 1.00 0.00 N ATOM 416 CA HIS A 30 5.713 -5.811 1.695 1.00 0.00 C ATOM 417 C HIS A 30 4.317 -5.687 1.094 1.00 0.00 C ATOM 418 O HIS A 30 4.074 -4.842 0.232 1.00 0.00 O ATOM 419 CB HIS A 30 6.034 -4.569 2.528 1.00 0.00 C ATOM 420 CG HIS A 30 7.471 -4.480 2.941 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.869 -4.304 4.249 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.609 -4.544 2.209 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.188 -4.263 4.305 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.661 -4.406 3.081 1.00 0.00 N ATOM 0 H HIS A 30 6.651 -5.323 -0.116 1.00 0.00 H new ATOM 0 HA HIS A 30 5.735 -6.688 2.341 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.774 -3.680 1.954 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.407 -4.568 3.420 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.242 -4.219 5.049 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.676 -4.678 1.140 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.779 -4.134 5.200 1.00 0.00 H new ATOM 433 N TYR A 31 3.402 -6.534 1.554 1.00 0.00 N ATOM 434 CA TYR A 31 2.029 -6.518 1.062 1.00 0.00 C ATOM 435 C TYR A 31 1.129 -5.704 1.986 1.00 0.00 C ATOM 436 O TYR A 31 1.222 -5.809 3.209 1.00 0.00 O ATOM 437 CB TYR A 31 1.494 -7.945 0.938 1.00 0.00 C ATOM 438 CG TYR A 31 2.228 -8.781 -0.086 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.209 -9.685 0.301 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.940 -8.665 -1.441 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.883 -10.450 -0.632 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.609 -9.427 -2.380 1.00 0.00 C ATOM 443 CZ TYR A 31 3.579 -10.318 -1.970 1.00 0.00 C ATOM 444 OH TYR A 31 4.247 -11.078 -2.902 1.00 0.00 O ATOM 0 H TYR A 31 3.586 -7.240 2.267 1.00 0.00 H new ATOM 0 HA TYR A 31 2.027 -6.049 0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.561 -8.435 1.910 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.437 -7.906 0.673 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.449 -9.792 1.349 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.181 -7.968 -1.765 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.644 -11.148 -0.314 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.374 -9.325 -3.429 1.00 0.00 H new ATOM 0 HH TYR A 31 3.913 -10.865 -3.798 1.00 0.00 H new ATOM 454 N CYS A 32 0.260 -4.892 1.393 1.00 0.00 N ATOM 455 CA CYS A 32 -0.656 -4.059 2.164 1.00 0.00 C ATOM 456 C CYS A 32 -1.769 -4.901 2.781 1.00 0.00 C ATOM 457 O CYS A 32 -1.897 -6.089 2.487 1.00 0.00 O ATOM 458 CB CYS A 32 -1.254 -2.966 1.274 1.00 0.00 C ATOM 459 SG CYS A 32 -0.776 -1.274 1.756 1.00 0.00 S ATOM 0 H CYS A 32 0.171 -4.793 0.382 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.093 -3.591 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.944 -3.141 0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.341 -3.046 1.298 1.00 0.00 H new ATOM 464 N THR A 33 -2.571 -4.276 3.638 1.00 0.00 N ATOM 465 CA THR A 33 -3.673 -4.968 4.297 1.00 0.00 C ATOM 466 C THR A 33 -5.024 -4.436 3.822 1.00 0.00 C ATOM 467 O THR A 33 -6.051 -4.670 4.459 1.00 0.00 O ATOM 468 CB THR A 33 -3.557 -4.817 5.815 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.734 -5.274 6.458 1.00 0.00 O ATOM 470 CG2 THR A 33 -3.317 -3.389 6.257 1.00 0.00 C ATOM 0 H THR A 33 -2.478 -3.292 3.892 1.00 0.00 H new ATOM 0 HA THR A 33 -3.612 -6.024 4.034 1.00 0.00 H new ATOM 0 HB THR A 33 -2.694 -5.419 6.099 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.439 -5.410 5.791 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.245 -3.352 7.344 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.388 -3.024 5.819 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.145 -2.762 5.927 1.00 0.00 H new ATOM 478 N GLY A 34 -5.020 -3.720 2.699 1.00 0.00 N ATOM 479 CA GLY A 34 -6.254 -3.171 2.164 1.00 0.00 C ATOM 480 C GLY A 34 -7.017 -2.343 3.180 1.00 0.00 C ATOM 481 O GLY A 34 -8.234 -2.187 3.075 1.00 0.00 O ATOM 0 H GLY A 34 -4.185 -3.511 2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.025 -2.553 1.296 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.888 -3.986 1.816 1.00 0.00 H new ATOM 485 N ARG A 35 -6.302 -1.810 4.166 1.00 0.00 N ATOM 486 CA ARG A 35 -6.922 -0.993 5.204 1.00 0.00 C ATOM 487 C ARG A 35 -6.493 0.465 5.078 1.00 0.00 C ATOM 488 O ARG A 35 -7.261 1.377 5.383 1.00 0.00 O ATOM 489 CB ARG A 35 -6.554 -1.527 6.590 1.00 0.00 C ATOM 490 CG ARG A 35 -7.255 -2.828 6.948 1.00 0.00 C ATOM 491 CD ARG A 35 -8.742 -2.617 7.187 1.00 0.00 C ATOM 492 NE ARG A 35 -9.017 -2.124 8.535 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.078 -0.834 8.861 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.877 0.104 7.943 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.340 -0.479 10.112 1.00 0.00 N ATOM 0 H ARG A 35 -5.294 -1.929 4.268 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.003 -1.047 5.076 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.476 -1.680 6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.801 -0.773 7.338 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.114 -3.551 6.144 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.799 -3.253 7.842 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.129 -1.907 6.456 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.271 -3.557 7.030 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.172 -2.811 9.273 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.674 -0.161 6.979 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.926 1.089 8.202 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.494 -1.194 10.823 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.387 0.509 10.363 1.00 0.00 H new ATOM 509 N SER A 36 -5.261 0.676 4.627 1.00 0.00 N ATOM 510 CA SER A 36 -4.728 2.023 4.460 1.00 0.00 C ATOM 511 C SER A 36 -3.830 2.104 3.230 1.00 0.00 C ATOM 512 O SER A 36 -3.530 1.089 2.600 1.00 0.00 O ATOM 513 CB SER A 36 -3.945 2.443 5.705 1.00 0.00 C ATOM 514 OG SER A 36 -4.807 2.978 6.694 1.00 0.00 O ATOM 0 H SER A 36 -4.613 -0.069 4.371 1.00 0.00 H new ATOM 0 HA SER A 36 -5.568 2.704 4.321 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.411 1.583 6.110 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.194 3.185 5.433 1.00 0.00 H new ATOM 0 HG SER A 36 -5.717 2.645 6.549 1.00 0.00 H new ATOM 520 N CYS A 37 -3.403 3.316 2.894 1.00 0.00 N ATOM 521 CA CYS A 37 -2.537 3.528 1.740 1.00 0.00 C ATOM 522 C CYS A 37 -1.092 3.763 2.172 1.00 0.00 C ATOM 523 O CYS A 37 -0.276 4.260 1.396 1.00 0.00 O ATOM 524 CB CYS A 37 -3.033 4.717 0.914 1.00 0.00 C ATOM 525 SG CYS A 37 -2.210 4.891 -0.702 1.00 0.00 S ATOM 0 H CYS A 37 -3.642 4.166 3.404 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.570 2.627 1.127 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.106 4.613 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.883 5.632 1.487 1.00 0.00 H new ATOM 530 N GLU A 38 -0.779 3.402 3.414 1.00 0.00 N ATOM 531 CA GLU A 38 0.569 3.574 3.944 1.00 0.00 C ATOM 532 C GLU A 38 1.134 2.245 4.433 1.00 0.00 C ATOM 533 O GLU A 38 0.758 1.753 5.497 1.00 0.00 O ATOM 534 CB GLU A 38 0.564 4.591 5.086 1.00 0.00 C ATOM 535 CG GLU A 38 1.949 5.102 5.452 1.00 0.00 C ATOM 536 CD GLU A 38 1.913 6.475 6.092 1.00 0.00 C ATOM 537 OE1 GLU A 38 1.060 6.696 6.978 1.00 0.00 O ATOM 538 OE2 GLU A 38 2.738 7.331 5.709 1.00 0.00 O ATOM 0 H GLU A 38 -1.441 2.989 4.071 1.00 0.00 H new ATOM 0 HA GLU A 38 1.205 3.945 3.140 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.064 5.437 4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.110 4.135 5.966 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.423 4.398 6.137 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.567 5.139 4.555 1.00 0.00 H new ATOM 545 N CYS A 39 2.038 1.667 3.649 1.00 0.00 N ATOM 546 CA CYS A 39 2.655 0.394 4.002 1.00 0.00 C ATOM 547 C CYS A 39 3.390 0.495 5.337 1.00 0.00 C ATOM 548 O CYS A 39 3.916 1.551 5.686 1.00 0.00 O ATOM 549 CB CYS A 39 3.625 -0.048 2.904 1.00 0.00 C ATOM 550 SG CYS A 39 2.879 -1.133 1.645 1.00 0.00 S ATOM 0 H CYS A 39 2.360 2.060 2.765 1.00 0.00 H new ATOM 0 HA CYS A 39 1.864 -0.350 4.100 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.028 0.837 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.465 -0.568 3.364 1.00 0.00 H new ATOM 555 N PRO A 40 3.435 -0.609 6.103 1.00 0.00 N ATOM 556 CA PRO A 40 4.110 -0.639 7.405 1.00 0.00 C ATOM 557 C PRO A 40 5.628 -0.588 7.272 1.00 0.00 C ATOM 558 O PRO A 40 6.164 -0.573 6.163 1.00 0.00 O ATOM 559 CB PRO A 40 3.670 -1.977 8.001 1.00 0.00 C ATOM 560 CG PRO A 40 3.371 -2.835 6.821 1.00 0.00 C ATOM 561 CD PRO A 40 2.833 -1.912 5.762 1.00 0.00 C ATOM 0 HA PRO A 40 3.850 0.223 8.019 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.455 -2.413 8.619 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.793 -1.858 8.637 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.269 -3.347 6.473 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.643 -3.606 7.074 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.120 -2.238 4.762 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.744 -1.869 5.783 1.00 0.00 H new ATOM 569 N SER A 41 6.316 -0.560 8.408 1.00 0.00 N ATOM 570 CA SER A 41 7.773 -0.511 8.419 1.00 0.00 C ATOM 571 C SER A 41 8.364 -1.916 8.472 1.00 0.00 C ATOM 572 O SER A 41 9.444 -2.166 7.936 1.00 0.00 O ATOM 573 CB SER A 41 8.268 0.308 9.612 1.00 0.00 C ATOM 574 OG SER A 41 7.955 1.681 9.454 1.00 0.00 O ATOM 0 H SER A 41 5.888 -0.570 9.334 1.00 0.00 H new ATOM 0 HA SER A 41 8.102 -0.032 7.497 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.814 -0.068 10.529 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.346 0.188 9.717 1.00 0.00 H new ATOM 0 HG SER A 41 8.281 2.182 10.231 1.00 0.00 H new ATOM 580 N TYR A 42 7.650 -2.829 9.122 1.00 0.00 N ATOM 581 CA TYR A 42 8.105 -4.209 9.245 1.00 0.00 C ATOM 582 C TYR A 42 7.829 -4.990 7.962 1.00 0.00 C ATOM 583 O TYR A 42 6.919 -4.653 7.205 1.00 0.00 O ATOM 584 CB TYR A 42 7.416 -4.891 10.429 1.00 0.00 C ATOM 585 CG TYR A 42 5.912 -4.737 10.426 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.296 -3.729 11.158 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.107 -5.599 9.691 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.922 -3.585 11.158 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.732 -5.461 9.686 1.00 0.00 C ATOM 590 CZ TYR A 42 3.145 -4.453 10.421 1.00 0.00 C ATOM 591 OH TYR A 42 1.776 -4.312 10.418 1.00 0.00 O ATOM 0 H TYR A 42 6.754 -2.638 9.571 1.00 0.00 H new ATOM 0 HA TYR A 42 9.181 -4.197 9.417 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.664 -5.952 10.421 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.813 -4.478 11.356 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.901 -3.047 11.736 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.564 -6.390 9.114 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.459 -2.796 11.733 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.120 -6.139 9.109 1.00 0.00 H new ATOM 0 HH TYR A 42 1.377 -5.002 9.848 1.00 0.00 H new ATOM 601 N PRO A 43 8.616 -6.048 7.702 1.00 0.00 N ATOM 602 CA PRO A 43 8.453 -6.878 6.503 1.00 0.00 C ATOM 603 C PRO A 43 7.020 -7.372 6.332 1.00 0.00 C ATOM 604 O PRO A 43 6.280 -7.508 7.306 1.00 0.00 O ATOM 605 CB PRO A 43 9.398 -8.055 6.753 1.00 0.00 C ATOM 606 CG PRO A 43 10.431 -7.521 7.684 1.00 0.00 C ATOM 607 CD PRO A 43 9.725 -6.518 8.553 1.00 0.00 C ATOM 0 HA PRO A 43 8.674 -6.324 5.591 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.869 -8.901 7.192 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.846 -8.407 5.824 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.866 -8.320 8.284 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.248 -7.054 7.134 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.360 -6.971 9.475 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.386 -5.700 8.840 1.00 0.00 H new ATOM 615 N GLY A 44 6.636 -7.638 5.088 1.00 0.00 N ATOM 616 CA GLY A 44 5.293 -8.113 4.812 1.00 0.00 C ATOM 617 C GLY A 44 5.167 -9.616 4.966 1.00 0.00 C ATOM 618 O GLY A 44 6.188 -10.318 4.801 1.00 0.00 O ATOM 619 OXT GLY A 44 4.048 -10.092 5.252 1.00 0.00 O ATOM 0 H GLY A 44 7.231 -7.533 4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.591 -7.622 5.486 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.012 -7.830 3.798 1.00 0.00 H new TER 623 GLY A 44