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 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= 0.0676 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.0762) USER MOD Single : A 16 LYS NZ :NH3+ -102:sc= 0.118 (180deg=-0.17) USER MOD Single : A 20 THR OG1 : rot 97:sc= 0.244 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.294 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 170:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -2.29 K(o=-2.3,f=-0.7) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 13.427 9.178 7.823 1.00 0.00 N ATOM 2 CA ALA A 1 13.285 9.922 6.545 1.00 0.00 C ATOM 3 C ALA A 1 14.619 10.014 5.813 1.00 0.00 C ATOM 4 O ALA A 1 15.554 10.662 6.284 1.00 0.00 O ATOM 5 CB ALA A 1 12.730 11.314 6.805 1.00 0.00 C ATOM 0 H1 ALA A 1 12.505 9.130 8.301 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.766 8.215 7.628 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.109 9.668 8.436 1.00 0.00 H new ATOM 0 HA ALA A 1 12.587 9.375 5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.631 11.849 5.860 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.752 11.233 7.280 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.408 11.859 7.461 1.00 0.00 H new ATOM 13 N MET A 2 14.701 9.360 4.658 1.00 0.00 N ATOM 14 CA MET A 2 15.922 9.368 3.861 1.00 0.00 C ATOM 15 C MET A 2 15.717 8.625 2.545 1.00 0.00 C ATOM 16 O MET A 2 16.191 9.059 1.495 1.00 0.00 O ATOM 17 CB MET A 2 17.072 8.734 4.645 1.00 0.00 C ATOM 18 CG MET A 2 18.404 8.777 3.913 1.00 0.00 C ATOM 19 SD MET A 2 19.493 7.416 4.374 1.00 0.00 S ATOM 20 CE MET A 2 20.484 8.193 5.648 1.00 0.00 C ATOM 0 H MET A 2 13.937 8.818 4.254 1.00 0.00 H new ATOM 0 HA MET A 2 16.173 10.405 3.637 1.00 0.00 H new ATOM 0 HB2 MET A 2 17.175 9.247 5.601 1.00 0.00 H new ATOM 0 HB3 MET A 2 16.822 7.696 4.866 1.00 0.00 H new ATOM 0 HG2 MET A 2 18.225 8.746 2.838 1.00 0.00 H new ATOM 0 HG3 MET A 2 18.901 9.723 4.126 1.00 0.00 H new ATOM 0 HE1 MET A 2 21.208 7.475 6.034 1.00 0.00 H new ATOM 0 HE2 MET A 2 21.011 9.050 5.227 1.00 0.00 H new ATOM 0 HE3 MET A 2 19.837 8.527 6.459 1.00 0.00 H new ATOM 30 N ASP A 3 15.009 7.502 2.610 1.00 0.00 N ATOM 31 CA ASP A 3 14.742 6.698 1.423 1.00 0.00 C ATOM 32 C ASP A 3 13.441 7.131 0.754 1.00 0.00 C ATOM 33 O ASP A 3 12.598 7.778 1.374 1.00 0.00 O ATOM 34 CB ASP A 3 14.670 5.215 1.792 1.00 0.00 C ATOM 35 CG ASP A 3 16.017 4.528 1.693 1.00 0.00 C ATOM 36 OD1 ASP A 3 16.666 4.643 0.631 1.00 0.00 O ATOM 37 OD2 ASP A 3 16.425 3.875 2.676 1.00 0.00 O ATOM 0 H ASP A 3 14.610 7.128 3.471 1.00 0.00 H new ATOM 0 HA ASP A 3 15.560 6.851 0.719 1.00 0.00 H new ATOM 0 HB2 ASP A 3 14.288 5.115 2.808 1.00 0.00 H new ATOM 0 HB3 ASP A 3 13.961 4.714 1.134 1.00 0.00 H new ATOM 42 N CYS A 4 13.287 6.769 -0.516 1.00 0.00 N ATOM 43 CA CYS A 4 12.089 7.120 -1.270 1.00 0.00 C ATOM 44 C CYS A 4 11.053 6.002 -1.196 1.00 0.00 C ATOM 45 O CYS A 4 11.390 4.822 -1.292 1.00 0.00 O ATOM 46 CB CYS A 4 12.446 7.406 -2.730 1.00 0.00 C ATOM 47 SG CYS A 4 12.627 9.178 -3.117 1.00 0.00 S ATOM 0 H CYS A 4 13.976 6.233 -1.044 1.00 0.00 H new ATOM 0 HA CYS A 4 11.660 8.018 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.378 6.895 -2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.674 6.982 -3.372 1.00 0.00 H new ATOM 52 N THR A 5 9.791 6.382 -1.024 1.00 0.00 N ATOM 53 CA THR A 5 8.706 5.413 -0.938 1.00 0.00 C ATOM 54 C THR A 5 8.076 5.179 -2.308 1.00 0.00 C ATOM 55 O THR A 5 7.435 6.069 -2.867 1.00 0.00 O ATOM 56 CB THR A 5 7.642 5.892 0.052 1.00 0.00 C ATOM 57 OG1 THR A 5 7.699 7.299 0.208 1.00 0.00 O ATOM 58 CG2 THR A 5 7.781 5.272 1.426 1.00 0.00 C ATOM 0 H THR A 5 9.495 7.355 -0.941 1.00 0.00 H new ATOM 0 HA THR A 5 9.122 4.470 -0.584 1.00 0.00 H new ATOM 0 HB THR A 5 6.689 5.580 -0.375 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.010 7.586 0.843 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.996 5.654 2.079 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.692 4.189 1.347 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.755 5.526 1.843 1.00 0.00 H new ATOM 66 N THR A 6 8.263 3.977 -2.843 1.00 0.00 N ATOM 67 CA THR A 6 7.714 3.626 -4.147 1.00 0.00 C ATOM 68 C THR A 6 7.244 2.176 -4.168 1.00 0.00 C ATOM 69 O THR A 6 7.699 1.354 -3.372 1.00 0.00 O ATOM 70 CB THR A 6 8.759 3.851 -5.241 1.00 0.00 C ATOM 71 OG1 THR A 6 8.325 3.297 -6.470 1.00 0.00 O ATOM 72 CG2 THR A 6 10.107 3.246 -4.915 1.00 0.00 C ATOM 0 H THR A 6 8.791 3.229 -2.393 1.00 0.00 H new ATOM 0 HA THR A 6 6.855 4.270 -4.336 1.00 0.00 H new ATOM 0 HB THR A 6 8.873 4.933 -5.314 1.00 0.00 H new ATOM 0 HG1 THR A 6 9.006 3.453 -7.157 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.801 3.442 -5.732 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.493 3.690 -3.997 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.000 2.170 -4.780 1.00 0.00 H new ATOM 80 N GLY A 7 6.331 1.867 -5.083 1.00 0.00 N ATOM 81 CA GLY A 7 5.816 0.516 -5.190 1.00 0.00 C ATOM 82 C GLY A 7 4.337 0.483 -5.529 1.00 0.00 C ATOM 83 O GLY A 7 3.813 1.429 -6.118 1.00 0.00 O ATOM 0 H GLY A 7 5.939 2.529 -5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.373 -0.022 -5.957 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.982 -0.008 -4.249 1.00 0.00 H new ATOM 87 N PRO A 8 3.632 -0.602 -5.168 1.00 0.00 N ATOM 88 CA PRO A 8 2.198 -0.741 -5.445 1.00 0.00 C ATOM 89 C PRO A 8 1.350 0.209 -4.606 1.00 0.00 C ATOM 90 O PRO A 8 0.251 0.592 -5.005 1.00 0.00 O ATOM 91 CB PRO A 8 1.902 -2.195 -5.070 1.00 0.00 C ATOM 92 CG PRO A 8 2.945 -2.547 -4.067 1.00 0.00 C ATOM 93 CD PRO A 8 4.176 -1.778 -4.463 1.00 0.00 C ATOM 0 HA PRO A 8 1.958 -0.497 -6.480 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.900 -2.300 -4.653 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.955 -2.847 -5.942 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.625 -2.279 -3.060 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.139 -3.620 -4.065 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.766 -1.488 -3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.828 -2.367 -5.108 1.00 0.00 H new ATOM 101 N CYS A 9 1.867 0.585 -3.440 1.00 0.00 N ATOM 102 CA CYS A 9 1.155 1.489 -2.544 1.00 0.00 C ATOM 103 C CYS A 9 1.934 2.785 -2.343 1.00 0.00 C ATOM 104 O CYS A 9 1.841 3.419 -1.291 1.00 0.00 O ATOM 105 CB CYS A 9 0.911 0.814 -1.194 1.00 0.00 C ATOM 106 SG CYS A 9 -0.637 1.321 -0.377 1.00 0.00 S ATOM 0 H CYS A 9 2.776 0.278 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 9 0.196 1.731 -3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.896 -0.266 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.748 1.036 -0.532 1.00 0.00 H new ATOM 111 N CYS A 10 2.700 3.175 -3.356 1.00 0.00 N ATOM 112 CA CYS A 10 3.493 4.397 -3.287 1.00 0.00 C ATOM 113 C CYS A 10 3.733 4.970 -4.680 1.00 0.00 C ATOM 114 O CYS A 10 3.670 4.252 -5.678 1.00 0.00 O ATOM 115 CB CYS A 10 4.832 4.125 -2.599 1.00 0.00 C ATOM 116 SG CYS A 10 4.698 3.812 -0.809 1.00 0.00 S ATOM 0 H CYS A 10 2.789 2.663 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 10 2.934 5.128 -2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.304 3.264 -3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.491 4.978 -2.760 1.00 0.00 H new ATOM 121 N ARG A 11 4.010 6.269 -4.739 1.00 0.00 N ATOM 122 CA ARG A 11 4.261 6.941 -6.009 1.00 0.00 C ATOM 123 C ARG A 11 5.585 7.697 -5.969 1.00 0.00 C ATOM 124 O ARG A 11 5.671 8.786 -5.401 1.00 0.00 O ATOM 125 CB ARG A 11 3.119 7.904 -6.335 1.00 0.00 C ATOM 126 CG ARG A 11 3.287 8.620 -7.665 1.00 0.00 C ATOM 127 CD ARG A 11 2.649 9.999 -7.640 1.00 0.00 C ATOM 128 NE ARG A 11 1.216 9.935 -7.360 1.00 0.00 N ATOM 129 CZ ARG A 11 0.299 9.599 -8.264 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.659 9.296 -9.505 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.983 9.565 -7.926 1.00 0.00 N ATOM 0 H ARG A 11 4.066 6.877 -3.922 1.00 0.00 H new ATOM 0 HA ARG A 11 4.319 6.182 -6.789 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.180 7.350 -6.346 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.042 8.646 -5.540 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.348 8.713 -7.898 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.837 8.024 -8.459 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.139 10.611 -6.883 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.809 10.490 -8.600 1.00 0.00 H new ATOM 0 HE ARG A 11 0.900 10.161 -6.417 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.644 9.320 -9.771 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.049 9.039 -10.193 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.266 9.796 -6.974 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.686 9.308 -8.618 1.00 0.00 H new ATOM 145 N GLN A 12 6.613 7.112 -6.576 1.00 0.00 N ATOM 146 CA GLN A 12 7.936 7.728 -6.612 1.00 0.00 C ATOM 147 C GLN A 12 8.536 7.812 -5.212 1.00 0.00 C ATOM 148 O GLN A 12 9.419 7.032 -4.855 1.00 0.00 O ATOM 149 CB GLN A 12 7.861 9.124 -7.237 1.00 0.00 C ATOM 150 CG GLN A 12 8.274 9.158 -8.699 1.00 0.00 C ATOM 151 CD GLN A 12 7.381 10.051 -9.537 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.438 11.277 -9.437 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.547 9.439 -10.371 1.00 0.00 N ATOM 0 H GLN A 12 6.556 6.211 -7.050 1.00 0.00 H new ATOM 0 HA GLN A 12 8.582 7.101 -7.227 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.842 9.499 -7.147 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.501 9.801 -6.671 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.304 9.508 -8.774 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.251 8.146 -9.103 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.533 8.420 -10.422 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.921 9.988 -10.960 1.00 0.00 H new ATOM 162 N CYS A 13 8.051 8.764 -4.427 1.00 0.00 N ATOM 163 CA CYS A 13 8.535 8.956 -3.065 1.00 0.00 C ATOM 164 C CYS A 13 7.415 9.446 -2.153 1.00 0.00 C ATOM 165 O CYS A 13 7.657 10.184 -1.198 1.00 0.00 O ATOM 166 CB CYS A 13 9.695 9.954 -3.049 1.00 0.00 C ATOM 167 SG CYS A 13 11.004 9.591 -4.264 1.00 0.00 S ATOM 0 H CYS A 13 7.321 9.418 -4.710 1.00 0.00 H new ATOM 0 HA CYS A 13 8.887 7.994 -2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.303 10.953 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.134 9.969 -2.051 1.00 0.00 H new ATOM 172 N LYS A 14 6.189 9.031 -2.455 1.00 0.00 N ATOM 173 CA LYS A 14 5.031 9.428 -1.662 1.00 0.00 C ATOM 174 C LYS A 14 4.057 8.265 -1.503 1.00 0.00 C ATOM 175 O LYS A 14 3.454 7.809 -2.474 1.00 0.00 O ATOM 176 CB LYS A 14 4.322 10.616 -2.316 1.00 0.00 C ATOM 177 CG LYS A 14 4.932 11.961 -1.958 1.00 0.00 C ATOM 178 CD LYS A 14 4.413 13.066 -2.863 1.00 0.00 C ATOM 179 CE LYS A 14 3.135 13.680 -2.315 1.00 0.00 C ATOM 180 NZ LYS A 14 1.920 13.049 -2.901 1.00 0.00 N ATOM 0 H LYS A 14 5.972 8.420 -3.243 1.00 0.00 H new ATOM 0 HA LYS A 14 5.382 9.723 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.347 10.492 -3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.273 10.611 -2.018 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.702 12.201 -0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.017 11.903 -2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.174 13.840 -2.968 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.227 12.665 -3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.115 13.569 -1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.126 14.749 -2.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.148 13.071 -2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.633 13.572 -3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.129 12.062 -3.155 1.00 0.00 H new ATOM 194 N LEU A 15 3.909 7.789 -0.271 1.00 0.00 N ATOM 195 CA LEU A 15 3.009 6.678 0.016 1.00 0.00 C ATOM 196 C LEU A 15 1.562 7.154 0.085 1.00 0.00 C ATOM 197 O LEU A 15 1.292 8.308 0.419 1.00 0.00 O ATOM 198 CB LEU A 15 3.400 6.003 1.331 1.00 0.00 C ATOM 199 CG LEU A 15 3.362 6.910 2.562 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.974 6.909 3.183 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.405 6.470 3.579 1.00 0.00 C ATOM 0 H LEU A 15 4.401 8.155 0.544 1.00 0.00 H new ATOM 0 HA LEU A 15 3.096 5.954 -0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.732 5.158 1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.407 5.598 1.228 1.00 0.00 H new ATOM 0 HG LEU A 15 3.595 7.928 2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.966 7.560 4.057 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.249 7.272 2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.710 5.895 3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.365 7.126 4.449 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.202 5.445 3.888 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.397 6.524 3.130 1.00 0.00 H new ATOM 213 N LYS A 16 0.634 6.257 -0.233 1.00 0.00 N ATOM 214 CA LYS A 16 -0.787 6.584 -0.208 1.00 0.00 C ATOM 215 C LYS A 16 -1.257 6.861 1.218 1.00 0.00 C ATOM 216 O LYS A 16 -0.584 6.501 2.184 1.00 0.00 O ATOM 217 CB LYS A 16 -1.605 5.443 -0.815 1.00 0.00 C ATOM 218 CG LYS A 16 -1.837 5.589 -2.310 1.00 0.00 C ATOM 219 CD LYS A 16 -2.485 4.346 -2.897 1.00 0.00 C ATOM 220 CE LYS A 16 -2.059 4.125 -4.339 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.096 2.684 -4.714 1.00 0.00 N ATOM 0 H LYS A 16 0.841 5.298 -0.511 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.938 7.485 -0.802 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.093 4.499 -0.626 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.569 5.390 -0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.472 6.455 -2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.887 5.776 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.214 3.476 -2.299 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.570 4.442 -2.847 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.715 4.690 -5.002 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.050 4.512 -4.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.130 2.298 -4.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.683 2.163 -4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.500 2.584 -5.667 1.00 0.00 H new ATOM 235 N PRO A 17 -2.426 7.509 1.369 1.00 0.00 N ATOM 236 CA PRO A 17 -2.986 7.833 2.686 1.00 0.00 C ATOM 237 C PRO A 17 -3.359 6.587 3.480 1.00 0.00 C ATOM 238 O PRO A 17 -3.789 5.582 2.914 1.00 0.00 O ATOM 239 CB PRO A 17 -4.239 8.651 2.357 1.00 0.00 C ATOM 240 CG PRO A 17 -4.593 8.271 0.961 1.00 0.00 C ATOM 241 CD PRO A 17 -3.292 7.974 0.271 1.00 0.00 C ATOM 0 HA PRO A 17 -2.268 8.365 3.310 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.052 8.422 3.046 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.044 9.720 2.437 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.249 7.401 0.948 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.125 9.079 0.459 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.410 7.212 -0.499 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.884 8.859 -0.216 1.00 0.00 H new ATOM 249 N ALA A 18 -3.191 6.661 4.796 1.00 0.00 N ATOM 250 CA ALA A 18 -3.510 5.541 5.672 1.00 0.00 C ATOM 251 C ALA A 18 -4.984 5.167 5.568 1.00 0.00 C ATOM 252 O ALA A 18 -5.860 5.940 5.956 1.00 0.00 O ATOM 253 CB ALA A 18 -3.149 5.877 7.111 1.00 0.00 C ATOM 0 H ALA A 18 -2.835 7.486 5.279 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.920 4.682 5.353 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.393 5.031 7.754 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.082 6.089 7.179 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.713 6.752 7.433 1.00 0.00 H new ATOM 259 N GLY A 19 -5.252 3.976 5.042 1.00 0.00 N ATOM 260 CA GLY A 19 -6.622 3.519 4.896 1.00 0.00 C ATOM 261 C GLY A 19 -7.042 3.393 3.444 1.00 0.00 C ATOM 262 O GLY A 19 -8.232 3.435 3.131 1.00 0.00 O ATOM 0 H GLY A 19 -4.544 3.319 4.714 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.733 2.553 5.388 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.290 4.215 5.405 1.00 0.00 H new ATOM 266 N THR A 20 -6.066 3.239 2.556 1.00 0.00 N ATOM 267 CA THR A 20 -6.343 3.105 1.131 1.00 0.00 C ATOM 268 C THR A 20 -6.363 1.638 0.717 1.00 0.00 C ATOM 269 O THR A 20 -5.890 0.770 1.451 1.00 0.00 O ATOM 270 CB THR A 20 -5.297 3.864 0.313 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.098 5.165 0.837 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.668 4.009 -1.147 1.00 0.00 C ATOM 0 H THR A 20 -5.076 3.204 2.798 1.00 0.00 H new ATOM 0 HA THR A 20 -7.326 3.532 0.936 1.00 0.00 H new ATOM 0 HB THR A 20 -4.388 3.267 0.382 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.317 5.163 1.429 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.883 4.557 -1.669 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.780 3.021 -1.594 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.608 4.554 -1.231 1.00 0.00 H new ATOM 280 N THR A 21 -6.913 1.367 -0.462 1.00 0.00 N ATOM 281 CA THR A 21 -6.994 0.003 -0.972 1.00 0.00 C ATOM 282 C THR A 21 -6.028 -0.201 -2.135 1.00 0.00 C ATOM 283 O THR A 21 -6.247 0.308 -3.234 1.00 0.00 O ATOM 284 CB THR A 21 -8.424 -0.318 -1.414 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.307 0.736 -1.071 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.967 -1.589 -0.799 1.00 0.00 C ATOM 0 H THR A 21 -7.309 2.073 -1.082 1.00 0.00 H new ATOM 0 HA THR A 21 -6.712 -0.676 -0.167 1.00 0.00 H new ATOM 0 HB THR A 21 -8.369 -0.449 -2.495 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.215 0.511 -1.364 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.984 -1.759 -1.153 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.337 -2.431 -1.087 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.972 -1.495 0.287 1.00 0.00 H new ATOM 294 N CYS A 22 -4.959 -0.951 -1.884 1.00 0.00 N ATOM 295 CA CYS A 22 -3.959 -1.224 -2.910 1.00 0.00 C ATOM 296 C CYS A 22 -4.256 -2.540 -3.620 1.00 0.00 C ATOM 297 O CYS A 22 -4.040 -2.670 -4.825 1.00 0.00 O ATOM 298 CB CYS A 22 -2.561 -1.269 -2.291 1.00 0.00 C ATOM 299 SG CYS A 22 -2.403 -2.429 -0.895 1.00 0.00 S ATOM 0 H CYS A 22 -4.763 -1.380 -0.980 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.997 -0.419 -3.643 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.842 -1.546 -3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.294 -0.269 -1.950 1.00 0.00 H new ATOM 304 N TRP A 23 -4.753 -3.515 -2.866 1.00 0.00 N ATOM 305 CA TRP A 23 -5.081 -4.822 -3.423 1.00 0.00 C ATOM 306 C TRP A 23 -6.578 -5.096 -3.320 1.00 0.00 C ATOM 307 O TRP A 23 -7.151 -5.072 -2.231 1.00 0.00 O ATOM 308 CB TRP A 23 -4.296 -5.919 -2.699 1.00 0.00 C ATOM 309 CG TRP A 23 -3.549 -6.826 -3.628 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.637 -6.458 -4.575 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.652 -8.253 -3.702 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.165 -7.569 -5.232 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.773 -8.683 -4.714 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.401 -9.209 -3.010 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.623 -10.026 -5.050 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -4.252 -10.542 -3.344 1.00 0.00 C ATOM 317 CH2 TRP A 23 -3.369 -10.940 -4.356 1.00 0.00 C ATOM 0 H TRP A 23 -4.937 -3.424 -1.867 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.803 -4.822 -4.477 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.590 -5.456 -2.009 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.985 -6.513 -2.099 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.331 -5.442 -4.778 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.475 -7.565 -5.983 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.084 -8.911 -2.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.943 -10.335 -5.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.826 -11.289 -2.816 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.275 -11.989 -4.593 1.00 0.00 H new ATOM 328 N LYS A 24 -7.207 -5.356 -4.462 1.00 0.00 N ATOM 329 CA LYS A 24 -8.638 -5.634 -4.500 1.00 0.00 C ATOM 330 C LYS A 24 -8.960 -6.684 -5.558 1.00 0.00 C ATOM 331 O LYS A 24 -10.032 -6.662 -6.163 1.00 0.00 O ATOM 332 CB LYS A 24 -9.420 -4.350 -4.785 1.00 0.00 C ATOM 333 CG LYS A 24 -9.119 -3.743 -6.145 1.00 0.00 C ATOM 334 CD LYS A 24 -10.355 -3.103 -6.756 1.00 0.00 C ATOM 335 CE LYS A 24 -10.370 -1.599 -6.534 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.075 -0.883 -7.633 1.00 0.00 N ATOM 0 H LYS A 24 -6.748 -5.380 -5.373 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.934 -6.023 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.487 -4.562 -4.720 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.193 -3.617 -4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.333 -2.995 -6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.740 -4.516 -6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.385 -3.315 -7.825 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.250 -3.546 -6.318 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.857 -1.377 -5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.346 -1.233 -6.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.063 0.140 -7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.595 -1.074 -8.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.059 -1.214 -7.687 1.00 0.00 H new ATOM 350 N THR A 25 -8.026 -7.604 -5.775 1.00 0.00 N ATOM 351 CA THR A 25 -8.211 -8.663 -6.760 1.00 0.00 C ATOM 352 C THR A 25 -9.351 -9.591 -6.353 1.00 0.00 C ATOM 353 O THR A 25 -9.861 -9.511 -5.235 1.00 0.00 O ATOM 354 CB THR A 25 -6.920 -9.465 -6.927 1.00 0.00 C ATOM 355 OG1 THR A 25 -7.099 -10.515 -7.862 1.00 0.00 O ATOM 356 CG2 THR A 25 -6.425 -10.080 -5.636 1.00 0.00 C ATOM 0 H THR A 25 -7.134 -7.638 -5.282 1.00 0.00 H new ATOM 0 HA THR A 25 -8.467 -8.198 -7.712 1.00 0.00 H new ATOM 0 HB THR A 25 -6.178 -8.747 -7.276 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.262 -11.015 -7.956 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.506 -10.635 -5.826 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.229 -9.292 -4.909 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.183 -10.757 -5.242 1.00 0.00 H new ATOM 364 N SER A 26 -9.746 -10.471 -7.268 1.00 0.00 N ATOM 365 CA SER A 26 -10.827 -11.414 -7.005 1.00 0.00 C ATOM 366 C SER A 26 -10.413 -12.444 -5.958 1.00 0.00 C ATOM 367 O SER A 26 -11.256 -12.994 -5.248 1.00 0.00 O ATOM 368 CB SER A 26 -11.238 -12.122 -8.297 1.00 0.00 C ATOM 369 OG SER A 26 -11.344 -11.204 -9.371 1.00 0.00 O ATOM 0 H SER A 26 -9.334 -10.551 -8.198 1.00 0.00 H new ATOM 0 HA SER A 26 -11.677 -10.852 -6.618 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.505 -12.891 -8.543 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.193 -12.627 -8.151 1.00 0.00 H new ATOM 0 HG SER A 26 -11.606 -11.682 -10.185 1.00 0.00 H new ATOM 375 N VAL A 27 -9.112 -12.702 -5.866 1.00 0.00 N ATOM 376 CA VAL A 27 -8.591 -13.667 -4.905 1.00 0.00 C ATOM 377 C VAL A 27 -8.655 -13.117 -3.485 1.00 0.00 C ATOM 378 O VAL A 27 -8.869 -13.863 -2.529 1.00 0.00 O ATOM 379 CB VAL A 27 -7.136 -14.053 -5.229 1.00 0.00 C ATOM 380 CG1 VAL A 27 -6.678 -15.202 -4.344 1.00 0.00 C ATOM 381 CG2 VAL A 27 -6.993 -14.413 -6.700 1.00 0.00 C ATOM 0 H VAL A 27 -8.400 -12.256 -6.445 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.219 -14.555 -4.977 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.498 -13.193 -5.026 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.648 -15.461 -4.588 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.739 -14.902 -3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.319 -16.068 -4.511 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.958 -14.683 -6.910 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.642 -15.257 -6.933 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.276 -13.557 -7.313 1.00 0.00 H new ATOM 391 N SER A 28 -8.467 -11.808 -3.354 1.00 0.00 N ATOM 392 CA SER A 28 -8.503 -11.157 -2.049 1.00 0.00 C ATOM 393 C SER A 28 -8.305 -9.651 -2.186 1.00 0.00 C ATOM 394 O SER A 28 -8.337 -9.108 -3.291 1.00 0.00 O ATOM 395 CB SER A 28 -7.427 -11.743 -1.133 1.00 0.00 C ATOM 396 OG SER A 28 -7.863 -11.770 0.215 1.00 0.00 O ATOM 0 H SER A 28 -8.288 -11.177 -4.135 1.00 0.00 H new ATOM 0 HA SER A 28 -9.483 -11.338 -1.608 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.179 -12.753 -1.458 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.516 -11.150 -1.212 1.00 0.00 H new ATOM 0 HG SER A 28 -7.231 -12.291 0.753 1.00 0.00 H new ATOM 402 N SER A 29 -8.100 -8.982 -1.056 1.00 0.00 N ATOM 403 CA SER A 29 -7.896 -7.538 -1.049 1.00 0.00 C ATOM 404 C SER A 29 -7.193 -7.095 0.231 1.00 0.00 C ATOM 405 O SER A 29 -7.356 -7.710 1.285 1.00 0.00 O ATOM 406 CB SER A 29 -9.235 -6.812 -1.186 1.00 0.00 C ATOM 407 OG SER A 29 -10.077 -7.080 -0.078 1.00 0.00 O ATOM 0 H SER A 29 -8.071 -9.417 -0.134 1.00 0.00 H new ATOM 0 HA SER A 29 -7.263 -7.281 -1.898 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.064 -5.738 -1.265 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.729 -7.124 -2.106 1.00 0.00 H new ATOM 0 HG SER A 29 -10.926 -6.603 -0.189 1.00 0.00 H new ATOM 413 N HIS A 30 -6.411 -6.026 0.131 1.00 0.00 N ATOM 414 CA HIS A 30 -5.683 -5.503 1.281 1.00 0.00 C ATOM 415 C HIS A 30 -5.727 -3.978 1.307 1.00 0.00 C ATOM 416 O HIS A 30 -6.175 -3.344 0.352 1.00 0.00 O ATOM 417 CB HIS A 30 -4.230 -5.981 1.253 1.00 0.00 C ATOM 418 CG HIS A 30 -4.090 -7.455 1.026 1.00 0.00 C ATOM 419 ND1 HIS A 30 -4.190 -8.385 2.040 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.857 -8.159 -0.107 1.00 0.00 C ATOM 421 CE1 HIS A 30 -4.023 -9.597 1.540 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.820 -9.487 0.241 1.00 0.00 N ATOM 0 H HIS A 30 -6.265 -5.505 -0.734 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.165 -5.878 2.184 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.696 -5.448 0.467 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.752 -5.720 2.197 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.725 -7.752 -1.099 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.048 -10.520 2.100 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.661 -10.263 -0.401 1.00 0.00 H new ATOM 431 N TYR A 31 -5.258 -3.397 2.407 1.00 0.00 N ATOM 432 CA TYR A 31 -5.243 -1.947 2.559 1.00 0.00 C ATOM 433 C TYR A 31 -3.880 -1.465 3.044 1.00 0.00 C ATOM 434 O TYR A 31 -3.015 -2.269 3.391 1.00 0.00 O ATOM 435 CB TYR A 31 -6.332 -1.504 3.538 1.00 0.00 C ATOM 436 CG TYR A 31 -7.735 -1.679 3.005 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.550 -0.580 2.764 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.246 -2.944 2.742 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.834 -0.737 2.277 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.528 -3.109 2.254 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.318 -2.002 2.023 1.00 0.00 C ATOM 442 OH TYR A 31 -11.595 -2.162 1.538 1.00 0.00 O ATOM 0 H TYR A 31 -4.883 -3.909 3.206 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.439 -1.503 1.583 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.230 -2.073 4.462 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.177 -0.455 3.790 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.174 0.413 2.960 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.631 -3.813 2.922 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.455 0.128 2.096 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.910 -4.099 2.054 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.780 -3.116 1.412 1.00 0.00 H new ATOM 452 N CYS A 32 -3.695 -0.149 3.064 1.00 0.00 N ATOM 453 CA CYS A 32 -2.436 0.439 3.507 1.00 0.00 C ATOM 454 C CYS A 32 -2.634 1.253 4.782 1.00 0.00 C ATOM 455 O CYS A 32 -3.714 1.791 5.025 1.00 0.00 O ATOM 456 CB CYS A 32 -1.847 1.323 2.405 1.00 0.00 C ATOM 457 SG CYS A 32 -0.468 0.555 1.495 1.00 0.00 S ATOM 0 H CYS A 32 -4.401 0.530 2.779 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.740 -0.371 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.637 1.580 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.501 2.256 2.849 1.00 0.00 H new ATOM 462 N THR A 33 -1.583 1.339 5.592 1.00 0.00 N ATOM 463 CA THR A 33 -1.642 2.089 6.842 1.00 0.00 C ATOM 464 C THR A 33 -0.899 3.417 6.723 1.00 0.00 C ATOM 465 O THR A 33 -0.506 4.009 7.728 1.00 0.00 O ATOM 466 CB THR A 33 -1.049 1.261 7.983 1.00 0.00 C ATOM 467 OG1 THR A 33 0.365 1.236 7.902 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.533 -0.172 7.999 1.00 0.00 C ATOM 0 H THR A 33 -0.682 0.899 5.405 1.00 0.00 H new ATOM 0 HA THR A 33 -2.689 2.301 7.058 1.00 0.00 H new ATOM 0 HB THR A 33 -1.384 1.750 8.898 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.726 0.703 8.641 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.073 -0.702 8.833 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.617 -0.189 8.112 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.258 -0.659 7.064 1.00 0.00 H new ATOM 476 N GLY A 34 -0.710 3.882 5.490 1.00 0.00 N ATOM 477 CA GLY A 34 -0.015 5.138 5.269 1.00 0.00 C ATOM 478 C GLY A 34 1.358 5.168 5.913 1.00 0.00 C ATOM 479 O GLY A 34 1.801 6.210 6.395 1.00 0.00 O ATOM 0 H GLY A 34 -1.026 3.412 4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.087 5.308 4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.616 5.956 5.666 1.00 0.00 H new ATOM 483 N ARG A 35 2.032 4.022 5.921 1.00 0.00 N ATOM 484 CA ARG A 35 3.361 3.924 6.512 1.00 0.00 C ATOM 485 C ARG A 35 4.142 2.760 5.907 1.00 0.00 C ATOM 486 O ARG A 35 4.896 2.079 6.602 1.00 0.00 O ATOM 487 CB ARG A 35 3.257 3.750 8.028 1.00 0.00 C ATOM 488 CG ARG A 35 3.174 5.064 8.787 1.00 0.00 C ATOM 489 CD ARG A 35 4.366 5.958 8.484 1.00 0.00 C ATOM 490 NE ARG A 35 4.059 6.949 7.455 1.00 0.00 N ATOM 491 CZ ARG A 35 3.380 8.070 7.684 1.00 0.00 C ATOM 492 NH1 ARG A 35 2.935 8.348 8.903 1.00 0.00 N ATOM 493 NH2 ARG A 35 3.145 8.917 6.691 1.00 0.00 N ATOM 0 H ARG A 35 1.680 3.150 5.526 1.00 0.00 H new ATOM 0 HA ARG A 35 3.896 4.849 6.295 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.375 3.151 8.257 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.123 3.190 8.381 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.252 5.582 8.521 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.130 4.865 9.858 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.679 6.467 9.396 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.206 5.344 8.158 1.00 0.00 H new ATOM 0 HE ARG A 35 4.385 6.771 6.505 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.113 7.701 9.671 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.415 9.209 9.072 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.485 8.709 5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.624 9.776 6.866 1.00 0.00 H new ATOM 507 N SER A 36 3.956 2.539 4.610 1.00 0.00 N ATOM 508 CA SER A 36 4.644 1.458 3.914 1.00 0.00 C ATOM 509 C SER A 36 4.332 1.486 2.422 1.00 0.00 C ATOM 510 O SER A 36 3.406 2.170 1.983 1.00 0.00 O ATOM 511 CB SER A 36 4.243 0.106 4.506 1.00 0.00 C ATOM 512 OG SER A 36 2.958 -0.287 4.056 1.00 0.00 O ATOM 0 H SER A 36 3.335 3.093 4.020 1.00 0.00 H new ATOM 0 HA SER A 36 5.717 1.600 4.045 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.977 -0.649 4.225 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.248 0.166 5.594 1.00 0.00 H new ATOM 0 HG SER A 36 2.726 -1.155 4.447 1.00 0.00 H new ATOM 518 N CYS A 37 5.109 0.737 1.646 1.00 0.00 N ATOM 519 CA CYS A 37 4.915 0.674 0.202 1.00 0.00 C ATOM 520 C CYS A 37 4.590 -0.749 -0.241 1.00 0.00 C ATOM 521 O CYS A 37 4.872 -1.137 -1.375 1.00 0.00 O ATOM 522 CB CYS A 37 6.166 1.172 -0.524 1.00 0.00 C ATOM 523 SG CYS A 37 6.476 2.957 -0.331 1.00 0.00 S ATOM 0 H CYS A 37 5.879 0.165 1.993 1.00 0.00 H new ATOM 0 HA CYS A 37 4.074 1.317 -0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.031 0.622 -0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.073 0.943 -1.586 1.00 0.00 H new ATOM 528 N GLU A 38 3.994 -1.523 0.661 1.00 0.00 N ATOM 529 CA GLU A 38 3.631 -2.904 0.362 1.00 0.00 C ATOM 530 C GLU A 38 2.365 -3.307 1.111 1.00 0.00 C ATOM 531 O GLU A 38 2.239 -3.068 2.312 1.00 0.00 O ATOM 532 CB GLU A 38 4.778 -3.847 0.732 1.00 0.00 C ATOM 533 CG GLU A 38 5.793 -4.036 -0.384 1.00 0.00 C ATOM 534 CD GLU A 38 5.606 -5.346 -1.125 1.00 0.00 C ATOM 535 OE1 GLU A 38 4.588 -5.486 -1.834 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.479 -6.230 -0.997 1.00 0.00 O ATOM 0 H GLU A 38 3.752 -1.218 1.604 1.00 0.00 H new ATOM 0 HA GLU A 38 3.439 -2.980 -0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.288 -3.458 1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.365 -4.818 1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.711 -3.209 -1.089 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.799 -4.000 0.034 1.00 0.00 H new ATOM 543 N CYS A 39 1.429 -3.919 0.393 1.00 0.00 N ATOM 544 CA CYS A 39 0.172 -4.356 0.989 1.00 0.00 C ATOM 545 C CYS A 39 0.413 -5.450 2.027 1.00 0.00 C ATOM 546 O CYS A 39 1.343 -6.246 1.896 1.00 0.00 O ATOM 547 CB CYS A 39 -0.781 -4.865 -0.094 1.00 0.00 C ATOM 548 SG CYS A 39 -0.972 -3.732 -1.508 1.00 0.00 S ATOM 0 H CYS A 39 1.517 -4.124 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.281 -3.500 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.419 -5.826 -0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.760 -5.041 0.352 1.00 0.00 H new ATOM 553 N PRO A 40 -0.426 -5.505 3.076 1.00 0.00 N ATOM 554 CA PRO A 40 -0.298 -6.508 4.137 1.00 0.00 C ATOM 555 C PRO A 40 -0.661 -7.909 3.655 1.00 0.00 C ATOM 556 O PRO A 40 -1.059 -8.097 2.506 1.00 0.00 O ATOM 557 CB PRO A 40 -1.293 -6.034 5.199 1.00 0.00 C ATOM 558 CG PRO A 40 -2.306 -5.246 4.443 1.00 0.00 C ATOM 559 CD PRO A 40 -1.563 -4.594 3.310 1.00 0.00 C ATOM 0 HA PRO A 40 0.727 -6.587 4.500 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.752 -6.877 5.716 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.802 -5.424 5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.101 -5.890 4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.776 -4.499 5.083 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.189 -4.497 2.423 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.227 -3.592 3.575 1.00 0.00 H new ATOM 567 N SER A 41 -0.522 -8.889 4.542 1.00 0.00 N ATOM 568 CA SER A 41 -0.835 -10.273 4.207 1.00 0.00 C ATOM 569 C SER A 41 -2.244 -10.639 4.662 1.00 0.00 C ATOM 570 O SER A 41 -2.915 -11.461 4.038 1.00 0.00 O ATOM 571 CB SER A 41 0.182 -11.218 4.849 1.00 0.00 C ATOM 572 OG SER A 41 1.408 -10.553 5.102 1.00 0.00 O ATOM 0 H SER A 41 -0.195 -8.750 5.498 1.00 0.00 H new ATOM 0 HA SER A 41 -0.784 -10.378 3.123 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.221 -11.611 5.782 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.356 -12.070 4.192 1.00 0.00 H new ATOM 0 HG SER A 41 2.040 -11.178 5.514 1.00 0.00 H new ATOM 578 N TYR A 42 -2.686 -10.023 5.753 1.00 0.00 N ATOM 579 CA TYR A 42 -4.016 -10.284 6.292 1.00 0.00 C ATOM 580 C TYR A 42 -5.042 -9.315 5.704 1.00 0.00 C ATOM 581 O TYR A 42 -5.024 -8.122 6.010 1.00 0.00 O ATOM 582 CB TYR A 42 -4.003 -10.172 7.819 1.00 0.00 C ATOM 583 CG TYR A 42 -3.721 -8.776 8.328 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.420 -8.296 8.414 1.00 0.00 C ATOM 585 CD2 TYR A 42 -4.757 -7.938 8.724 1.00 0.00 C ATOM 586 CE1 TYR A 42 -2.159 -7.021 8.880 1.00 0.00 C ATOM 587 CE2 TYR A 42 -4.503 -6.662 9.190 1.00 0.00 C ATOM 588 CZ TYR A 42 -3.204 -6.209 9.267 1.00 0.00 C ATOM 589 OH TYR A 42 -2.948 -4.939 9.731 1.00 0.00 O ATOM 0 H TYR A 42 -2.143 -9.340 6.281 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.301 -11.298 6.014 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.967 -10.502 8.206 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.250 -10.852 8.217 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.599 -8.929 8.112 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.777 -8.290 8.667 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.142 -6.663 8.941 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.319 -6.023 9.493 1.00 0.00 H new ATOM 0 HH TYR A 42 -3.793 -4.498 9.961 1.00 0.00 H new ATOM 599 N PRO A 43 -5.955 -9.811 4.849 1.00 0.00 N ATOM 600 CA PRO A 43 -6.986 -8.975 4.225 1.00 0.00 C ATOM 601 C PRO A 43 -8.035 -8.506 5.227 1.00 0.00 C ATOM 602 O PRO A 43 -7.879 -8.686 6.434 1.00 0.00 O ATOM 603 CB PRO A 43 -7.617 -9.902 3.184 1.00 0.00 C ATOM 604 CG PRO A 43 -7.377 -11.275 3.706 1.00 0.00 C ATOM 605 CD PRO A 43 -6.055 -11.221 4.422 1.00 0.00 C ATOM 0 HA PRO A 43 -6.568 -8.062 3.802 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.682 -9.702 3.070 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.160 -9.766 2.204 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.175 -11.580 4.383 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.352 -12.002 2.894 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.031 -11.901 5.273 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.231 -11.502 3.766 1.00 0.00 H new ATOM 613 N GLY A 44 -9.105 -7.904 4.717 1.00 0.00 N ATOM 614 CA GLY A 44 -10.165 -7.419 5.582 1.00 0.00 C ATOM 615 C GLY A 44 -11.514 -7.400 4.891 1.00 0.00 C ATOM 616 O GLY A 44 -11.604 -6.838 3.779 1.00 0.00 O ATOM 617 OXT GLY A 44 -12.481 -7.949 5.461 1.00 0.00 O ATOM 0 H GLY A 44 -9.257 -7.744 3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.223 -8.050 6.469 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.920 -6.413 5.922 1.00 0.00 H new TER 621 GLY A 44