USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 478 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 46 GLN : amide:sc= -0.15 X(o=-2.6,f=-2.6) USER MOD Set 1.2: A 50 HIS : no HE2:sc= -2.42 K(o=-2.6,f=-7!) USER MOD Single : A 1 ALA N :NH3+ -103:sc= 0.103 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.12 F(o=-0.8,f=-0.12) USER MOD Single : A 12 SER OG : rot 67:sc= -0.0145 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 16 HIS : no HD1:sc= -0.0382 X(o=-0.038,f=-0.22) USER MOD Single : A 17 SER OG : rot -174:sc= -1.02 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.167 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc=-0.00072 X(o=-0.00072,f=-0.062) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot -43:sc= 0.912 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.69 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.027 -6.708 -4.331 1.00 21.25 N ATOM 2 CA ALA A 1 2.754 -6.529 -3.643 1.00 63.31 C ATOM 3 C ALA A 1 1.589 -6.961 -4.525 1.00 25.44 C ATOM 4 O ALA A 1 1.742 -7.133 -5.735 1.00 14.03 O ATOM 5 CB ALA A 1 2.586 -5.079 -3.215 1.00 70.14 C ATOM 0 H1 ALA A 1 4.501 -7.560 -3.968 1.00 21.25 H new ATOM 0 H2 ALA A 1 3.858 -6.814 -5.352 1.00 21.25 H new ATOM 0 H3 ALA A 1 4.631 -5.878 -4.164 1.00 21.25 H new ATOM 0 HA ALA A 1 2.756 -7.161 -2.755 1.00 63.31 H new ATOM 0 HB1 ALA A 1 1.631 -4.959 -2.703 1.00 70.14 H new ATOM 0 HB2 ALA A 1 3.397 -4.802 -2.541 1.00 70.14 H new ATOM 0 HB3 ALA A 1 2.609 -4.435 -4.094 1.00 70.14 H new ATOM 11 N LYS A 2 0.422 -7.136 -3.913 1.00 52.44 N ATOM 12 CA LYS A 2 -0.771 -7.548 -4.642 1.00 74.11 C ATOM 13 C LYS A 2 -1.849 -6.471 -4.573 1.00 52.34 C ATOM 14 O LYS A 2 -3.034 -6.754 -4.751 1.00 70.11 O ATOM 15 CB LYS A 2 -1.311 -8.863 -4.077 1.00 63.21 C ATOM 16 CG LYS A 2 -0.584 -10.092 -4.594 1.00 32.32 C ATOM 17 CD LYS A 2 -1.534 -11.263 -4.784 1.00 65.15 C ATOM 18 CE LYS A 2 -1.768 -11.558 -6.258 1.00 63.11 C ATOM 19 NZ LYS A 2 -3.167 -11.997 -6.520 1.00 21.03 N1+ ATOM 0 H LYS A 2 0.278 -6.999 -2.913 1.00 52.44 H new ATOM 0 HA LYS A 2 -0.496 -7.695 -5.686 1.00 74.11 H new ATOM 0 HB2 LYS A 2 -1.238 -8.839 -2.990 1.00 63.21 H new ATOM 0 HB3 LYS A 2 -2.369 -8.947 -4.323 1.00 63.21 H new ATOM 0 HG2 LYS A 2 -0.100 -9.858 -5.542 1.00 32.32 H new ATOM 0 HG3 LYS A 2 0.204 -10.371 -3.894 1.00 32.32 H new ATOM 0 HD2 LYS A 2 -1.125 -12.147 -4.295 1.00 65.15 H new ATOM 0 HD3 LYS A 2 -2.486 -11.043 -4.300 1.00 65.15 H new ATOM 0 HE2 LYS A 2 -1.551 -10.666 -6.846 1.00 63.11 H new ATOM 0 HE3 LYS A 2 -1.076 -12.333 -6.588 1.00 63.11 H new ATOM 0 HZ1 LYS A 2 -3.286 -12.188 -7.535 1.00 21.03 H new ATOM 0 HZ2 LYS A 2 -3.366 -12.862 -5.979 1.00 21.03 H new ATOM 0 HZ3 LYS A 2 -3.826 -11.247 -6.229 1.00 21.03 H new ATOM 33 N ALA A 3 -1.431 -5.236 -4.314 1.00 64.25 N ATOM 34 CA ALA A 3 -2.361 -4.118 -4.224 1.00 31.33 C ATOM 35 C ALA A 3 -2.684 -3.561 -5.607 1.00 23.32 C ATOM 36 O ALA A 3 -1.785 -3.276 -6.398 1.00 25.12 O ATOM 37 CB ALA A 3 -1.789 -3.026 -3.334 1.00 61.53 C ATOM 0 H ALA A 3 -0.454 -4.985 -4.163 1.00 64.25 H new ATOM 0 HA ALA A 3 -3.288 -4.483 -3.782 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -2.494 -2.197 -3.276 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -1.615 -3.425 -2.335 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -0.847 -2.672 -3.752 1.00 61.53 H new ATOM 43 N CYS A 4 -3.973 -3.410 -5.892 1.00 53.13 N ATOM 44 CA CYS A 4 -4.416 -2.887 -7.179 1.00 52.33 C ATOM 45 C CYS A 4 -5.181 -1.579 -7.001 1.00 70.01 C ATOM 46 O CYS A 4 -5.663 -1.271 -5.911 1.00 73.21 O ATOM 47 CB CYS A 4 -5.298 -3.913 -7.893 1.00 32.33 C ATOM 48 SG CYS A 4 -4.402 -4.969 -9.076 1.00 22.35 S ATOM 0 H CYS A 4 -4.730 -3.643 -5.249 1.00 53.13 H new ATOM 0 HA CYS A 4 -3.533 -2.691 -7.787 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -5.776 -4.547 -7.146 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -6.093 -3.387 -8.422 1.00 32.33 H new ATOM 53 N THR A 5 -5.287 -0.811 -8.082 1.00 60.13 N ATOM 54 CA THR A 5 -5.992 0.464 -8.047 1.00 64.22 C ATOM 55 C THR A 5 -7.238 0.428 -8.925 1.00 53.22 C ATOM 56 O THR A 5 -7.244 0.914 -10.056 1.00 44.11 O ATOM 57 CB THR A 5 -5.085 1.620 -8.509 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.952 1.731 -7.641 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.850 2.935 -8.525 1.00 64.43 C ATOM 0 H THR A 5 -4.893 -1.050 -8.992 1.00 60.13 H new ATOM 0 HA THR A 5 -6.286 0.634 -7.011 1.00 64.22 H new ATOM 0 HB THR A 5 -4.745 1.404 -9.522 1.00 11.31 H new ATOM 0 HG1 THR A 5 -3.380 2.467 -7.943 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.189 3.737 -8.854 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.694 2.856 -9.210 1.00 64.43 H new ATOM 0 HG23 THR A 5 -6.216 3.155 -7.522 1.00 64.43 H new ATOM 67 N PRO A 6 -8.321 -0.159 -8.393 1.00 54.44 N ATOM 68 CA PRO A 6 -9.593 -0.271 -9.111 1.00 32.01 C ATOM 69 C PRO A 6 -10.286 1.078 -9.277 1.00 63.21 C ATOM 70 O PRO A 6 -9.691 2.127 -9.027 1.00 63.10 O ATOM 71 CB PRO A 6 -10.426 -1.193 -8.216 1.00 55.40 C ATOM 72 CG PRO A 6 -9.854 -1.014 -6.853 1.00 74.41 C ATOM 73 CD PRO A 6 -8.385 -0.759 -7.050 1.00 62.15 C ATOM 0 HA PRO A 6 -9.457 -0.647 -10.125 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -11.481 -0.922 -8.241 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -10.356 -2.231 -8.542 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -10.329 -0.180 -6.337 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -10.017 -1.902 -6.242 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.988 -0.086 -6.290 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -7.806 -1.681 -6.993 1.00 62.15 H new ATOM 81 N LEU A 7 -11.545 1.043 -9.698 1.00 22.22 N ATOM 82 CA LEU A 7 -12.319 2.264 -9.896 1.00 75.40 C ATOM 83 C LEU A 7 -12.451 3.043 -8.592 1.00 30.53 C ATOM 84 O LEU A 7 -12.461 2.461 -7.506 1.00 55.12 O ATOM 85 CB LEU A 7 -13.706 1.927 -10.446 1.00 3.31 C ATOM 86 CG LEU A 7 -14.753 3.038 -10.352 1.00 43.32 C ATOM 87 CD1 LEU A 7 -14.381 4.201 -11.258 1.00 12.44 C ATOM 88 CD2 LEU A 7 -16.133 2.503 -10.707 1.00 1.31 C ATOM 0 H LEU A 7 -12.052 0.183 -9.909 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.790 2.888 -10.617 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -13.600 1.642 -11.493 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -14.083 1.053 -9.914 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.779 3.399 -9.324 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -15.138 4.981 -11.177 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -13.413 4.602 -10.957 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -14.325 3.855 -12.290 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -16.865 3.308 -10.635 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -16.121 2.114 -11.725 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -16.402 1.704 -10.016 1.00 1.31 H new ATOM 100 N LEU A 8 -12.555 4.363 -8.706 1.00 51.05 N ATOM 101 CA LEU A 8 -12.689 5.224 -7.535 1.00 40.14 C ATOM 102 C LEU A 8 -11.486 5.074 -6.609 1.00 4.43 C ATOM 103 O LEU A 8 -11.630 4.719 -5.439 1.00 30.13 O ATOM 104 CB LEU A 8 -13.975 4.889 -6.777 1.00 72.31 C ATOM 105 CG LEU A 8 -15.267 5.464 -7.359 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.465 5.035 -6.527 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.186 6.982 -7.438 1.00 63.03 C ATOM 0 H LEU A 8 -12.549 4.860 -9.597 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.734 6.258 -7.877 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -14.073 3.804 -6.729 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -13.872 5.245 -5.752 1.00 72.31 H new ATOM 0 HG LEU A 8 -15.394 5.073 -8.369 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.375 5.454 -6.957 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -16.533 3.947 -6.522 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.347 5.396 -5.505 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.114 7.375 -7.854 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -15.035 7.391 -6.439 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.351 7.269 -8.077 1.00 63.03 H new ATOM 119 N HIS A 9 -10.300 5.352 -7.141 1.00 61.34 N ATOM 120 CA HIS A 9 -9.071 5.253 -6.361 1.00 23.40 C ATOM 121 C HIS A 9 -8.076 6.333 -6.774 1.00 11.43 C ATOM 122 O HIS A 9 -8.252 6.994 -7.797 1.00 10.21 O ATOM 123 CB HIS A 9 -8.442 3.870 -6.536 1.00 2.14 C ATOM 124 CG HIS A 9 -8.855 2.887 -5.484 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.057 2.320 -5.226 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -7.983 2.377 -4.546 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -9.890 1.487 -4.147 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.629 1.538 -3.756 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.164 5.647 -8.108 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.324 5.400 -5.311 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.714 3.477 -7.516 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.357 3.969 -6.523 1.00 2.14 H new ATOM 0 HD1 HIS A 9 -10.925 2.481 -5.737 1.00 41.23 H new ATOM 0 HD2 HIS A 9 -6.935 2.625 -4.469 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.664 0.887 -3.692 1.00 33.32 H new ATOM 136 N ASP A 10 -7.032 6.508 -5.970 1.00 21.22 N ATOM 137 CA ASP A 10 -6.009 7.508 -6.252 1.00 11.11 C ATOM 138 C ASP A 10 -5.052 7.016 -7.334 1.00 23.51 C ATOM 139 O ASP A 10 -4.382 5.997 -7.167 1.00 40.04 O ATOM 140 CB ASP A 10 -5.232 7.846 -4.980 1.00 43.23 C ATOM 141 CG ASP A 10 -6.007 8.760 -4.053 1.00 63.15 C ATOM 142 OD1 ASP A 10 -7.185 9.045 -4.350 1.00 64.55 O1- ATOM 143 OD2 ASP A 10 -5.435 9.191 -3.029 1.00 1.34 O ATOM 0 H ASP A 10 -6.872 5.970 -5.118 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.505 8.408 -6.614 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -4.985 6.924 -4.453 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -4.289 8.322 -5.250 1.00 43.23 H new ATOM 148 N CYS A 11 -4.994 7.747 -8.442 1.00 14.53 N ATOM 149 CA CYS A 11 -4.120 7.384 -9.552 1.00 71.42 C ATOM 150 C CYS A 11 -3.338 8.598 -10.046 1.00 22.31 C ATOM 151 O CYS A 11 -2.634 8.527 -11.054 1.00 13.31 O ATOM 152 CB CYS A 11 -4.938 6.789 -10.699 1.00 21.42 C ATOM 153 SG CYS A 11 -6.066 7.974 -11.501 1.00 44.44 S ATOM 0 H CYS A 11 -5.541 8.594 -8.595 1.00 14.53 H new ATOM 0 HA CYS A 11 -3.411 6.637 -9.195 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -4.255 6.389 -11.449 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -5.520 5.950 -10.319 1.00 21.42 H new ATOM 158 N SER A 12 -3.468 9.710 -9.331 1.00 11.31 N ATOM 159 CA SER A 12 -2.777 10.941 -9.699 1.00 72.32 C ATOM 160 C SER A 12 -1.266 10.733 -9.709 1.00 5.00 C ATOM 161 O SER A 12 -0.536 11.429 -10.416 1.00 64.15 O ATOM 162 CB SER A 12 -3.141 12.066 -8.728 1.00 3.54 C ATOM 163 OG SER A 12 -2.691 13.320 -9.208 1.00 62.32 O ATOM 0 H SER A 12 -4.045 9.785 -8.493 1.00 11.31 H new ATOM 0 HA SER A 12 -3.095 11.220 -10.703 1.00 72.32 H new ATOM 0 HB2 SER A 12 -4.222 12.094 -8.587 1.00 3.54 H new ATOM 0 HB3 SER A 12 -2.698 11.866 -7.753 1.00 3.54 H new ATOM 0 HG SER A 12 -3.194 13.561 -10.014 1.00 62.32 H new ATOM 169 N HIS A 13 -0.802 9.768 -8.921 1.00 4.34 N ATOM 170 CA HIS A 13 0.622 9.466 -8.839 1.00 2.24 C ATOM 171 C HIS A 13 1.067 8.616 -10.026 1.00 12.33 C ATOM 172 O HIS A 13 2.253 8.551 -10.346 1.00 1.15 O ATOM 173 CB HIS A 13 0.937 8.740 -7.531 1.00 32.34 C ATOM 174 CG HIS A 13 1.029 9.654 -6.347 1.00 52.22 C ATOM 175 ND1 HIS A 13 2.179 9.807 -5.601 1.00 71.50 N ATOM 176 CD2 HIS A 13 0.104 10.465 -5.782 1.00 15.22 C ATOM 177 CE1 HIS A 13 1.957 10.672 -4.628 1.00 13.24 C ATOM 178 NE2 HIS A 13 0.706 11.087 -4.715 1.00 13.43 N ATOM 0 H HIS A 13 -1.392 9.182 -8.330 1.00 4.34 H new ATOM 0 HA HIS A 13 1.169 10.408 -8.864 1.00 2.24 H new ATOM 0 HB2 HIS A 13 0.165 7.993 -7.344 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.880 8.204 -7.640 1.00 32.34 H new ATOM 0 HD2 HIS A 13 -0.917 10.598 -6.109 1.00 15.22 H new ATOM 0 HE1 HIS A 13 2.677 10.987 -3.887 1.00 13.24 H new ATOM 0 HE2 HIS A 13 0.260 11.760 -4.092 1.00 13.43 H new ATOM 186 N ASP A 14 0.107 7.964 -10.673 1.00 31.12 N ATOM 187 CA ASP A 14 0.399 7.118 -11.824 1.00 53.21 C ATOM 188 C ASP A 14 -0.878 6.773 -12.583 1.00 3.22 C ATOM 189 O ASP A 14 -1.767 6.107 -12.052 1.00 63.53 O ATOM 190 CB ASP A 14 1.102 5.836 -11.375 1.00 55.50 C ATOM 191 CG ASP A 14 2.612 5.966 -11.398 1.00 14.23 C ATOM 192 OD1 ASP A 14 3.143 6.558 -12.361 1.00 73.35 O ATOM 193 OD2 ASP A 14 3.265 5.474 -10.452 1.00 75.23 O1- ATOM 0 H ASP A 14 -0.880 8.005 -10.420 1.00 31.12 H new ATOM 0 HA ASP A 14 1.059 7.671 -12.492 1.00 53.21 H new ATOM 0 HB2 ASP A 14 0.777 5.581 -10.366 1.00 55.50 H new ATOM 0 HB3 ASP A 14 0.801 5.014 -12.024 1.00 55.50 H new ATOM 198 N ARG A 15 -0.964 7.233 -13.826 1.00 64.03 N ATOM 199 CA ARG A 15 -2.134 6.975 -14.658 1.00 4.32 C ATOM 200 C ARG A 15 -2.179 5.514 -15.096 1.00 4.41 C ATOM 201 O ARG A 15 -3.231 5.002 -15.479 1.00 43.02 O ATOM 202 CB ARG A 15 -2.123 7.886 -15.887 1.00 74.20 C ATOM 203 CG ARG A 15 -1.927 9.356 -15.554 1.00 72.23 C ATOM 204 CD ARG A 15 -1.615 10.173 -16.798 1.00 3.00 C ATOM 205 NE ARG A 15 -0.244 9.969 -17.257 1.00 2.51 N ATOM 206 CZ ARG A 15 0.822 10.453 -16.627 1.00 10.11 C ATOM 207 NH1 ARG A 15 0.673 11.162 -15.516 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 2.038 10.225 -17.106 1.00 12.33 N ATOM 0 H ARG A 15 -0.238 7.787 -14.280 1.00 64.03 H new ATOM 0 HA ARG A 15 -3.024 7.186 -14.065 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -1.327 7.565 -16.559 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -3.063 7.766 -16.426 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -2.827 9.745 -15.078 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -1.115 9.462 -14.835 1.00 72.23 H new ATOM 0 HD2 ARG A 15 -2.308 9.900 -17.594 1.00 3.00 H new ATOM 0 HD3 ARG A 15 -1.773 11.231 -16.586 1.00 3.00 H new ATOM 0 HE ARG A 15 -0.096 9.426 -18.107 1.00 2.51 H new ATOM 0 HH11 ARG A 15 -0.260 11.337 -15.144 1.00 41.30 H new ATOM 0 HH12 ARG A 15 1.492 11.533 -15.034 1.00 41.30 H new ATOM 0 HH21 ARG A 15 2.156 9.678 -17.959 1.00 12.33 H new ATOM 0 HH22 ARG A 15 2.855 10.597 -16.622 1.00 12.33 H new ATOM 222 N HIS A 16 -1.030 4.847 -15.035 1.00 60.52 N ATOM 223 CA HIS A 16 -0.938 3.446 -15.425 1.00 71.22 C ATOM 224 C HIS A 16 -0.906 2.541 -14.196 1.00 51.21 C ATOM 225 O HIS A 16 -0.394 1.422 -14.249 1.00 53.24 O ATOM 226 CB HIS A 16 0.309 3.211 -16.277 1.00 2.14 C ATOM 227 CG HIS A 16 0.078 3.408 -17.744 1.00 60.33 C ATOM 228 ND1 HIS A 16 -0.909 2.747 -18.445 1.00 63.05 N ATOM 229 CD2 HIS A 16 0.710 4.198 -18.641 1.00 10.22 C ATOM 230 CE1 HIS A 16 -0.872 3.122 -19.711 1.00 13.22 C ATOM 231 NE2 HIS A 16 0.102 4.003 -19.857 1.00 11.21 N ATOM 0 H HIS A 16 -0.150 5.255 -14.719 1.00 60.52 H new ATOM 0 HA HIS A 16 -1.822 3.201 -16.014 1.00 71.22 H new ATOM 0 HB2 HIS A 16 1.097 3.888 -15.947 1.00 2.14 H new ATOM 0 HB3 HIS A 16 0.669 2.196 -16.107 1.00 2.14 H new ATOM 0 HD2 HIS A 16 1.539 4.860 -18.439 1.00 10.22 H new ATOM 0 HE1 HIS A 16 -1.527 2.769 -20.494 1.00 13.22 H new ATOM 0 HE2 HIS A 16 0.360 4.463 -20.730 1.00 11.21 H new ATOM 239 N SER A 17 -1.455 3.034 -13.089 1.00 52.33 N ATOM 240 CA SER A 17 -1.484 2.272 -11.847 1.00 12.24 C ATOM 241 C SER A 17 -2.682 1.328 -11.817 1.00 10.50 C ATOM 242 O SER A 17 -2.574 0.181 -11.383 1.00 72.04 O ATOM 243 CB SER A 17 -1.536 3.218 -10.646 1.00 1.43 C ATOM 244 OG SER A 17 -0.232 3.549 -10.200 1.00 40.44 O ATOM 0 H SER A 17 -1.885 3.957 -13.028 1.00 52.33 H new ATOM 0 HA SER A 17 -0.573 1.676 -11.793 1.00 12.24 H new ATOM 0 HB2 SER A 17 -2.072 4.127 -10.918 1.00 1.43 H new ATOM 0 HB3 SER A 17 -2.093 2.750 -9.835 1.00 1.43 H new ATOM 0 HG SER A 17 -0.292 4.077 -9.377 1.00 40.44 H new ATOM 250 N CYS A 18 -3.827 1.819 -12.280 1.00 11.54 N ATOM 251 CA CYS A 18 -5.047 1.022 -12.307 1.00 21.42 C ATOM 252 C CYS A 18 -4.806 -0.319 -12.993 1.00 75.02 C ATOM 253 O CYS A 18 -4.197 -0.382 -14.062 1.00 62.43 O ATOM 254 CB CYS A 18 -6.163 1.783 -13.027 1.00 4.54 C ATOM 255 SG CYS A 18 -6.755 3.255 -12.133 1.00 3.52 S ATOM 0 H CYS A 18 -3.935 2.766 -12.642 1.00 11.54 H new ATOM 0 HA CYS A 18 -5.351 0.834 -11.277 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.805 2.088 -14.010 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -7.003 1.107 -13.189 1.00 4.54 H new ATOM 260 N CYS A 19 -5.288 -1.391 -12.373 1.00 14.01 N ATOM 261 CA CYS A 19 -5.125 -2.732 -12.922 1.00 14.12 C ATOM 262 C CYS A 19 -6.147 -2.995 -14.024 1.00 4.11 C ATOM 263 O CYS A 19 -7.134 -2.272 -14.155 1.00 63.21 O ATOM 264 CB CYS A 19 -5.268 -3.779 -11.817 1.00 64.14 C ATOM 265 SG CYS A 19 -3.941 -3.731 -10.569 1.00 44.12 S ATOM 0 H CYS A 19 -5.795 -1.357 -11.489 1.00 14.01 H new ATOM 0 HA CYS A 19 -4.126 -2.803 -13.352 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -6.226 -3.636 -11.318 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -5.289 -4.770 -12.271 1.00 64.14 H new ATOM 270 N ARG A 20 -5.904 -4.037 -14.812 1.00 63.15 N ATOM 271 CA ARG A 20 -6.802 -4.396 -15.903 1.00 50.20 C ATOM 272 C ARG A 20 -8.010 -5.167 -15.381 1.00 71.41 C ATOM 273 O ARG A 20 -7.922 -5.874 -14.376 1.00 52.45 O ATOM 274 CB ARG A 20 -6.061 -5.233 -16.948 1.00 51.04 C ATOM 275 CG ARG A 20 -6.972 -5.831 -18.007 1.00 31.45 C ATOM 276 CD ARG A 20 -6.176 -6.401 -19.170 1.00 23.13 C ATOM 277 NE ARG A 20 -6.683 -7.703 -19.595 1.00 3.25 N ATOM 278 CZ ARG A 20 -6.017 -8.525 -20.399 1.00 61.34 C ATOM 279 NH1 ARG A 20 -4.822 -8.181 -20.860 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -6.544 -9.693 -20.740 1.00 71.55 N ATOM 0 H ARG A 20 -5.093 -4.648 -14.715 1.00 63.15 H new ATOM 0 HA ARG A 20 -7.154 -3.475 -16.369 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -5.312 -4.610 -17.436 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -5.527 -6.038 -16.444 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -7.582 -6.617 -17.562 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -7.657 -5.066 -18.374 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -6.213 -5.706 -20.009 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -5.129 -6.496 -18.881 1.00 23.13 H new ATOM 0 HE ARG A 20 -7.599 -7.998 -19.256 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -4.413 -7.284 -20.597 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -4.312 -8.813 -21.477 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -7.462 -9.961 -20.385 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -6.032 -10.323 -21.357 1.00 71.55 H new ATOM 294 N GLY A 21 -9.139 -5.027 -16.070 1.00 41.01 N ATOM 295 CA GLY A 21 -10.348 -5.716 -15.659 1.00 33.54 C ATOM 296 C GLY A 21 -10.576 -6.999 -16.435 1.00 54.45 C ATOM 297 O GLY A 21 -9.667 -7.504 -17.094 1.00 2.41 O ATOM 0 H GLY A 21 -9.237 -4.449 -16.905 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -10.289 -5.944 -14.595 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.204 -5.055 -15.796 1.00 33.54 H new ATOM 301 N ASP A 22 -11.793 -7.528 -16.356 1.00 31.42 N ATOM 302 CA ASP A 22 -12.137 -8.760 -17.055 1.00 23.42 C ATOM 303 C ASP A 22 -12.431 -8.485 -18.527 1.00 70.11 C ATOM 304 O ASP A 22 -12.220 -9.345 -19.382 1.00 13.32 O ATOM 305 CB ASP A 22 -13.347 -9.424 -16.396 1.00 13.43 C ATOM 306 CG ASP A 22 -13.640 -10.795 -16.974 1.00 20.31 C ATOM 307 OD1 ASP A 22 -12.797 -11.701 -16.809 1.00 24.30 O ATOM 308 OD2 ASP A 22 -14.713 -10.962 -17.591 1.00 73.41 O1- ATOM 0 H ASP A 22 -12.557 -7.123 -15.815 1.00 31.42 H new ATOM 0 HA ASP A 22 -11.283 -9.435 -16.993 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -13.169 -9.515 -15.324 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -14.221 -8.785 -16.521 1.00 13.43 H new ATOM 313 N MET A 23 -12.918 -7.282 -18.814 1.00 4.40 N ATOM 314 CA MET A 23 -13.240 -6.896 -20.182 1.00 32.14 C ATOM 315 C MET A 23 -12.190 -5.938 -20.737 1.00 54.14 C ATOM 316 O MET A 23 -11.520 -6.241 -21.725 1.00 73.11 O ATOM 317 CB MET A 23 -14.623 -6.244 -20.238 1.00 54.31 C ATOM 318 CG MET A 23 -15.708 -7.059 -19.555 1.00 64.25 C ATOM 319 SD MET A 23 -16.177 -6.385 -17.950 1.00 32.43 S ATOM 320 CE MET A 23 -17.656 -5.472 -18.385 1.00 53.13 C ATOM 0 H MET A 23 -13.098 -6.559 -18.118 1.00 4.40 H new ATOM 0 HA MET A 23 -13.246 -7.796 -20.796 1.00 32.14 H new ATOM 0 HB2 MET A 23 -14.571 -5.260 -19.771 1.00 54.31 H new ATOM 0 HB3 MET A 23 -14.900 -6.088 -21.281 1.00 54.31 H new ATOM 0 HG2 MET A 23 -16.587 -7.099 -20.199 1.00 64.25 H new ATOM 0 HG3 MET A 23 -15.360 -8.084 -19.427 1.00 64.25 H new ATOM 0 HE1 MET A 23 -18.065 -4.996 -17.494 1.00 53.13 H new ATOM 0 HE2 MET A 23 -17.409 -4.709 -19.123 1.00 53.13 H new ATOM 0 HE3 MET A 23 -18.395 -6.155 -18.804 1.00 53.13 H new ATOM 330 N PHE A 24 -12.053 -4.782 -20.097 1.00 73.42 N ATOM 331 CA PHE A 24 -11.085 -3.780 -20.528 1.00 60.33 C ATOM 332 C PHE A 24 -10.517 -3.022 -19.331 1.00 14.43 C ATOM 333 O PHE A 24 -11.241 -2.682 -18.396 1.00 5.13 O ATOM 334 CB PHE A 24 -11.736 -2.798 -21.505 1.00 63.35 C ATOM 335 CG PHE A 24 -12.530 -3.470 -22.590 1.00 55.20 C ATOM 336 CD1 PHE A 24 -13.847 -3.838 -22.374 1.00 62.11 C ATOM 337 CD2 PHE A 24 -11.958 -3.733 -23.824 1.00 75.10 C ATOM 338 CE1 PHE A 24 -14.581 -4.456 -23.370 1.00 2.04 C ATOM 339 CE2 PHE A 24 -12.686 -4.349 -24.823 1.00 74.42 C ATOM 340 CZ PHE A 24 -13.999 -4.713 -24.595 1.00 20.41 C ATOM 0 H PHE A 24 -12.600 -4.516 -19.278 1.00 73.42 H new ATOM 0 HA PHE A 24 -10.267 -4.295 -21.032 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -12.390 -2.126 -20.950 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -10.960 -2.183 -21.961 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -14.306 -3.640 -21.417 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -10.931 -3.453 -24.007 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -15.608 -4.737 -23.190 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -12.229 -4.546 -25.782 1.00 74.42 H new ATOM 0 HZ PHE A 24 -14.569 -5.198 -25.374 1.00 20.41 H new ATOM 350 N LYS A 25 -9.215 -2.760 -19.369 1.00 74.21 N ATOM 351 CA LYS A 25 -8.547 -2.043 -18.290 1.00 65.24 C ATOM 352 C LYS A 25 -9.212 -0.693 -18.041 1.00 1.04 C ATOM 353 O LYS A 25 -9.927 -0.175 -18.899 1.00 73.41 O ATOM 354 CB LYS A 25 -7.067 -1.840 -18.623 1.00 31.12 C ATOM 355 CG LYS A 25 -6.820 -0.755 -19.657 1.00 52.44 C ATOM 356 CD LYS A 25 -5.515 -0.980 -20.401 1.00 73.13 C ATOM 357 CE LYS A 25 -4.319 -0.522 -19.582 1.00 24.02 C ATOM 358 NZ LYS A 25 -3.512 -1.671 -19.087 1.00 44.14 N1+ ATOM 0 H LYS A 25 -8.601 -3.034 -20.136 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.630 -2.643 -17.384 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -6.529 -1.589 -17.709 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -6.653 -2.780 -18.989 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -7.646 -0.734 -20.368 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -6.797 0.218 -19.166 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -5.409 -2.038 -20.640 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -5.537 -0.440 -21.348 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -3.690 0.128 -20.190 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -4.665 0.071 -18.735 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -2.706 -1.316 -18.533 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -4.105 -2.278 -18.486 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.160 -2.222 -19.896 1.00 44.14 H new ATOM 372 N TYR A 26 -8.970 -0.129 -16.863 1.00 61.11 N ATOM 373 CA TYR A 26 -9.548 1.161 -16.501 1.00 1.42 C ATOM 374 C TYR A 26 -8.623 2.305 -16.907 1.00 20.54 C ATOM 375 O TYR A 26 -7.461 2.087 -17.251 1.00 22.54 O ATOM 376 CB TYR A 26 -9.817 1.218 -14.996 1.00 34.15 C ATOM 377 CG TYR A 26 -10.619 0.045 -14.480 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.838 -0.294 -15.051 1.00 32.24 C ATOM 379 CD2 TYR A 26 -10.155 -0.725 -13.420 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.575 -1.364 -14.580 1.00 53.20 C ATOM 381 CE2 TYR A 26 -10.883 -1.799 -12.945 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.092 -2.114 -13.528 1.00 53.14 C ATOM 383 OH TYR A 26 -12.822 -3.182 -13.058 1.00 70.51 O ATOM 0 H TYR A 26 -8.378 -0.544 -16.143 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.491 1.272 -17.037 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.865 1.258 -14.466 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -10.349 2.141 -14.765 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -12.217 0.289 -15.878 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.209 -0.480 -12.960 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.524 -1.611 -15.033 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.507 -2.388 -12.122 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.342 -3.605 -12.316 1.00 70.51 H new ATOM 393 N VAL A 27 -9.149 3.525 -16.865 1.00 52.44 N ATOM 394 CA VAL A 27 -8.372 4.705 -17.227 1.00 21.04 C ATOM 395 C VAL A 27 -8.312 5.698 -16.072 1.00 24.33 C ATOM 396 O VAL A 27 -9.248 5.802 -15.278 1.00 74.24 O ATOM 397 CB VAL A 27 -8.962 5.407 -18.464 1.00 75.02 C ATOM 398 CG1 VAL A 27 -10.475 5.507 -18.350 1.00 50.45 C ATOM 399 CG2 VAL A 27 -8.339 6.784 -18.642 1.00 42.13 C ATOM 0 H VAL A 27 -10.110 3.722 -16.584 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.364 4.362 -17.460 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.727 4.811 -19.346 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -10.874 6.006 -19.233 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -10.901 4.507 -18.275 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -10.736 6.080 -17.460 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -8.767 7.266 -19.521 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -8.541 7.392 -17.760 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -7.262 6.682 -18.773 1.00 42.13 H new ATOM 409 N CYS A 28 -7.206 6.429 -15.984 1.00 13.32 N ATOM 410 CA CYS A 28 -7.022 7.416 -14.927 1.00 0.02 C ATOM 411 C CYS A 28 -7.504 8.792 -15.378 1.00 40.22 C ATOM 412 O CYS A 28 -6.917 9.406 -16.268 1.00 61.11 O ATOM 413 CB CYS A 28 -5.549 7.488 -14.518 1.00 0.43 C ATOM 414 SG CYS A 28 -5.209 8.665 -13.170 1.00 72.13 S ATOM 0 H CYS A 28 -6.423 6.356 -16.633 1.00 13.32 H new ATOM 0 HA CYS A 28 -7.616 7.106 -14.067 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.219 6.495 -14.211 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -4.954 7.767 -15.388 1.00 0.43 H new ATOM 419 N ASP A 29 -8.577 9.269 -14.756 1.00 0.02 N ATOM 420 CA ASP A 29 -9.138 10.573 -15.091 1.00 72.44 C ATOM 421 C ASP A 29 -8.516 11.669 -14.231 1.00 32.45 C ATOM 422 O ASP A 29 -8.036 11.410 -13.127 1.00 75.21 O ATOM 423 CB ASP A 29 -10.656 10.561 -14.906 1.00 12.13 C ATOM 424 CG ASP A 29 -11.381 9.981 -16.104 1.00 23.12 C ATOM 425 OD1 ASP A 29 -10.699 9.537 -17.053 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -12.630 9.969 -16.094 1.00 13.24 O ATOM 0 H ASP A 29 -9.075 8.772 -14.017 1.00 0.02 H new ATOM 0 HA ASP A 29 -8.909 10.783 -16.136 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -10.906 9.981 -14.018 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -11.006 11.578 -14.731 1.00 12.13 H new ATOM 431 N CYS A 30 -8.527 12.895 -14.745 1.00 30.34 N ATOM 432 CA CYS A 30 -7.964 14.031 -14.026 1.00 24.44 C ATOM 433 C CYS A 30 -8.838 15.270 -14.195 1.00 71.32 C ATOM 434 O CYS A 30 -9.355 15.534 -15.282 1.00 53.31 O ATOM 435 CB CYS A 30 -6.547 14.323 -14.521 1.00 44.11 C ATOM 436 SG CYS A 30 -5.316 13.069 -14.036 1.00 33.41 S ATOM 0 H CYS A 30 -8.920 13.127 -15.657 1.00 30.34 H new ATOM 0 HA CYS A 30 -7.927 13.776 -12.967 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.562 14.400 -15.608 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -6.232 15.293 -14.137 1.00 44.11 H new ATOM 441 N PHE A 31 -9.000 16.026 -13.114 1.00 35.24 N ATOM 442 CA PHE A 31 -9.812 17.236 -13.143 1.00 12.44 C ATOM 443 C PHE A 31 -9.226 18.306 -12.226 1.00 74.22 C ATOM 444 O PHE A 31 -8.248 18.065 -11.519 1.00 31.22 O ATOM 445 CB PHE A 31 -11.249 16.922 -12.724 1.00 53.31 C ATOM 446 CG PHE A 31 -12.077 16.321 -13.824 1.00 61.00 C ATOM 447 CD1 PHE A 31 -12.303 17.020 -14.999 1.00 1.34 C ATOM 448 CD2 PHE A 31 -12.627 15.057 -13.684 1.00 61.44 C ATOM 449 CE1 PHE A 31 -13.065 16.470 -16.012 1.00 32.13 C ATOM 450 CE2 PHE A 31 -13.390 14.502 -14.694 1.00 23.24 C ATOM 451 CZ PHE A 31 -13.608 15.208 -15.861 1.00 35.33 C ATOM 0 H PHE A 31 -8.580 15.822 -12.207 1.00 35.24 H new ATOM 0 HA PHE A 31 -9.814 17.618 -14.164 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.230 16.235 -11.878 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -11.727 17.839 -12.380 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -11.879 18.005 -15.124 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -12.458 14.499 -12.775 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -13.236 17.026 -16.922 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -13.815 13.517 -14.571 1.00 23.24 H new ATOM 0 HZ PHE A 31 -14.201 14.775 -16.653 1.00 35.33 H new ATOM 461 N TYR A 32 -9.831 19.488 -12.244 1.00 54.30 N ATOM 462 CA TYR A 32 -9.368 20.597 -11.418 1.00 4.32 C ATOM 463 C TYR A 32 -10.543 21.432 -10.919 1.00 33.41 C ATOM 464 O TYR A 32 -11.608 21.483 -11.535 1.00 61.03 O ATOM 465 CB TYR A 32 -8.399 21.479 -12.207 1.00 64.20 C ATOM 466 CG TYR A 32 -7.488 20.703 -13.130 1.00 33.33 C ATOM 467 CD1 TYR A 32 -7.879 20.393 -14.426 1.00 11.11 C ATOM 468 CD2 TYR A 32 -6.234 20.280 -12.704 1.00 34.33 C ATOM 469 CE1 TYR A 32 -7.048 19.682 -15.271 1.00 64.03 C ATOM 470 CE2 TYR A 32 -5.397 19.570 -13.544 1.00 71.32 C ATOM 471 CZ TYR A 32 -5.809 19.274 -14.826 1.00 3.23 C ATOM 472 OH TYR A 32 -4.979 18.568 -15.666 1.00 41.40 O ATOM 0 H TYR A 32 -10.644 19.703 -12.822 1.00 54.30 H new ATOM 0 HA TYR A 32 -8.849 20.181 -10.555 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -8.971 22.197 -12.794 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -7.791 22.052 -11.507 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -8.848 20.713 -14.779 1.00 11.11 H new ATOM 0 HD2 TYR A 32 -5.909 20.510 -11.700 1.00 34.33 H new ATOM 0 HE1 TYR A 32 -7.368 19.447 -16.275 1.00 64.03 H new ATOM 0 HE2 TYR A 32 -4.426 19.249 -13.198 1.00 71.32 H new ATOM 0 HH TYR A 32 -4.143 18.358 -15.199 1.00 41.40 H new ATOM 482 N PRO A 33 -10.346 22.104 -9.775 1.00 12.43 N ATOM 483 CA PRO A 33 -11.377 22.951 -9.167 1.00 62.13 C ATOM 484 C PRO A 33 -11.642 24.214 -9.978 1.00 41.52 C ATOM 485 O PRO A 33 -11.220 25.306 -9.598 1.00 21.12 O ATOM 486 CB PRO A 33 -10.784 23.306 -7.801 1.00 52.53 C ATOM 487 CG PRO A 33 -9.310 23.194 -7.988 1.00 2.51 C ATOM 488 CD PRO A 33 -9.102 22.090 -8.986 1.00 60.44 C ATOM 0 HA PRO A 33 -12.340 22.444 -9.110 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -11.069 24.313 -7.495 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -11.138 22.625 -7.027 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -8.890 24.132 -8.351 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -8.813 22.966 -7.045 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -8.228 22.273 -9.611 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -8.948 21.129 -8.496 1.00 60.44 H new ATOM 496 N GLU A 34 -12.344 24.058 -11.097 1.00 62.33 N ATOM 497 CA GLU A 34 -12.663 25.188 -11.961 1.00 54.52 C ATOM 498 C GLU A 34 -11.396 25.925 -12.384 1.00 40.43 C ATOM 499 O GLU A 34 -11.428 27.121 -12.673 1.00 3.14 O ATOM 500 CB GLU A 34 -13.613 26.152 -11.247 1.00 1.04 C ATOM 501 CG GLU A 34 -15.010 25.591 -11.043 1.00 10.22 C ATOM 502 CD GLU A 34 -15.929 25.872 -12.215 1.00 3.51 C ATOM 503 OE1 GLU A 34 -15.496 25.676 -13.370 1.00 34.24 O ATOM 504 OE2 GLU A 34 -17.083 26.290 -11.977 1.00 41.44 O1- ATOM 0 H GLU A 34 -12.702 23.161 -11.425 1.00 62.33 H new ATOM 0 HA GLU A 34 -13.153 24.802 -12.855 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -13.190 26.413 -10.277 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -13.682 27.075 -11.824 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -14.946 24.514 -10.887 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -15.441 26.019 -10.138 1.00 10.22 H new ATOM 511 N GLY A 35 -10.280 25.202 -12.418 1.00 63.15 N ATOM 512 CA GLY A 35 -9.018 25.804 -12.805 1.00 63.23 C ATOM 513 C GLY A 35 -7.836 24.893 -12.539 1.00 34.44 C ATOM 514 O GLY A 35 -7.717 24.320 -11.457 1.00 12.21 O ATOM 0 H GLY A 35 -10.228 24.210 -12.184 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -9.048 26.055 -13.865 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -8.882 26.738 -12.260 1.00 63.23 H new ATOM 518 N GLU A 36 -6.961 24.756 -13.531 1.00 31.22 N ATOM 519 CA GLU A 36 -5.784 23.906 -13.399 1.00 34.52 C ATOM 520 C GLU A 36 -4.672 24.630 -12.645 1.00 11.51 C ATOM 521 O GLU A 36 -3.598 24.071 -12.415 1.00 41.32 O ATOM 522 CB GLU A 36 -5.283 23.473 -14.778 1.00 24.12 C ATOM 523 CG GLU A 36 -4.667 24.603 -15.584 1.00 41.44 C ATOM 524 CD GLU A 36 -4.864 24.430 -17.077 1.00 12.33 C ATOM 525 OE1 GLU A 36 -6.029 24.334 -17.515 1.00 12.22 O ATOM 526 OE2 GLU A 36 -3.851 24.388 -17.808 1.00 64.20 O1- ATOM 0 H GLU A 36 -7.045 25.223 -14.434 1.00 31.22 H new ATOM 0 HA GLU A 36 -6.068 23.021 -12.830 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -4.544 22.681 -14.655 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -6.114 23.048 -15.340 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -5.107 25.550 -15.271 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -3.600 24.660 -15.366 1.00 41.44 H new ATOM 533 N ASP A 37 -4.936 25.874 -12.265 1.00 14.25 N ATOM 534 CA ASP A 37 -3.958 26.676 -11.537 1.00 33.44 C ATOM 535 C ASP A 37 -4.218 26.618 -10.035 1.00 61.22 C ATOM 536 O ASP A 37 -3.853 27.532 -9.295 1.00 44.45 O ATOM 537 CB ASP A 37 -3.996 28.127 -12.018 1.00 73.21 C ATOM 538 CG ASP A 37 -2.647 28.808 -11.910 1.00 34.43 C ATOM 539 OD1 ASP A 37 -2.198 29.058 -10.772 1.00 32.31 O1- ATOM 540 OD2 ASP A 37 -2.039 29.094 -12.963 1.00 22.00 O ATOM 0 H ASP A 37 -5.819 26.350 -12.448 1.00 14.25 H new ATOM 0 HA ASP A 37 -2.968 26.263 -11.733 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -4.332 28.154 -13.055 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -4.728 28.682 -11.431 1.00 73.21 H new ATOM 545 N LYS A 38 -4.854 25.539 -9.591 1.00 22.12 N ATOM 546 CA LYS A 38 -5.164 25.360 -8.177 1.00 51.15 C ATOM 547 C LYS A 38 -4.669 24.007 -7.679 1.00 70.31 C ATOM 548 O LYS A 38 -3.661 23.922 -6.976 1.00 2.13 O ATOM 549 CB LYS A 38 -6.672 25.482 -7.945 1.00 64.50 C ATOM 550 CG LYS A 38 -7.142 26.911 -7.738 1.00 2.00 C ATOM 551 CD LYS A 38 -7.969 27.402 -8.914 1.00 1.03 C ATOM 552 CE LYS A 38 -8.791 28.628 -8.545 1.00 54.42 C ATOM 553 NZ LYS A 38 -9.072 29.484 -9.729 1.00 21.14 N1+ ATOM 0 H LYS A 38 -5.165 24.775 -10.190 1.00 22.12 H new ATOM 0 HA LYS A 38 -4.653 26.142 -7.616 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -7.198 25.056 -8.799 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -6.946 24.888 -7.073 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -7.734 26.971 -6.825 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -6.279 27.563 -7.602 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -7.310 27.642 -9.748 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -8.633 26.606 -9.251 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -9.732 28.312 -8.094 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -8.257 29.211 -7.794 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -9.634 30.309 -9.436 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -8.175 29.807 -10.145 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -9.604 28.936 -10.435 1.00 21.14 H new ATOM 567 N THR A 39 -5.384 22.947 -8.048 1.00 72.44 N ATOM 568 CA THR A 39 -5.017 21.598 -7.637 1.00 64.31 C ATOM 569 C THR A 39 -5.481 20.568 -8.662 1.00 44.10 C ATOM 570 O THR A 39 -6.579 20.673 -9.207 1.00 21.43 O ATOM 571 CB THR A 39 -5.619 21.245 -6.264 1.00 12.11 C ATOM 572 OG1 THR A 39 -5.590 22.393 -5.407 1.00 0.23 O ATOM 573 CG2 THR A 39 -4.851 20.103 -5.615 1.00 25.41 C ATOM 0 H THR A 39 -6.220 22.998 -8.630 1.00 72.44 H new ATOM 0 HA THR A 39 -3.930 21.574 -7.565 1.00 64.31 H new ATOM 0 HB THR A 39 -6.651 20.930 -6.414 1.00 12.11 H new ATOM 0 HG1 THR A 39 -5.976 22.161 -4.536 1.00 0.23 H new ATOM 0 HG21 THR A 39 -5.294 19.871 -4.646 1.00 25.41 H new ATOM 0 HG22 THR A 39 -4.898 19.223 -6.256 1.00 25.41 H new ATOM 0 HG23 THR A 39 -3.810 20.396 -5.477 1.00 25.41 H new ATOM 581 N GLU A 40 -4.637 19.573 -8.917 1.00 34.33 N ATOM 582 CA GLU A 40 -4.961 18.524 -9.876 1.00 53.02 C ATOM 583 C GLU A 40 -5.447 17.266 -9.163 1.00 1.15 C ATOM 584 O GLU A 40 -4.677 16.590 -8.480 1.00 21.40 O ATOM 585 CB GLU A 40 -3.740 18.196 -10.740 1.00 75.52 C ATOM 586 CG GLU A 40 -2.477 17.942 -9.934 1.00 31.14 C ATOM 587 CD GLU A 40 -1.696 16.743 -10.437 1.00 11.43 C ATOM 588 OE1 GLU A 40 -2.302 15.662 -10.588 1.00 75.02 O ATOM 589 OE2 GLU A 40 -0.480 16.887 -10.679 1.00 4.51 O1- ATOM 0 H GLU A 40 -3.724 19.472 -8.473 1.00 34.33 H new ATOM 0 HA GLU A 40 -5.763 18.889 -10.518 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -3.959 17.316 -11.345 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -3.561 19.020 -11.430 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -1.842 18.827 -9.972 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -2.743 17.785 -8.889 1.00 31.14 H new ATOM 596 N VAL A 41 -6.729 16.957 -9.328 1.00 25.11 N ATOM 597 CA VAL A 41 -7.319 15.780 -8.700 1.00 63.31 C ATOM 598 C VAL A 41 -7.612 14.697 -9.732 1.00 10.40 C ATOM 599 O VAL A 41 -8.401 14.901 -10.655 1.00 73.10 O ATOM 600 CB VAL A 41 -8.620 16.133 -7.958 1.00 34.23 C ATOM 601 CG1 VAL A 41 -9.103 14.949 -7.133 1.00 10.52 C ATOM 602 CG2 VAL A 41 -8.416 17.357 -7.077 1.00 51.50 C ATOM 0 H VAL A 41 -7.379 17.505 -9.891 1.00 25.11 H new ATOM 0 HA VAL A 41 -6.591 15.405 -7.981 1.00 63.31 H new ATOM 0 HB VAL A 41 -9.386 16.368 -8.697 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -10.024 15.218 -6.616 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -9.290 14.100 -7.790 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -8.341 14.680 -6.401 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -9.346 17.592 -6.560 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -7.635 17.152 -6.344 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -8.120 18.205 -7.695 1.00 51.50 H new ATOM 612 N CYS A 42 -6.973 13.543 -9.569 1.00 63.11 N ATOM 613 CA CYS A 42 -7.166 12.426 -10.486 1.00 33.11 C ATOM 614 C CYS A 42 -7.729 11.211 -9.753 1.00 24.30 C ATOM 615 O CYS A 42 -7.447 11.000 -8.573 1.00 41.24 O ATOM 616 CB CYS A 42 -5.842 12.060 -11.161 1.00 13.43 C ATOM 617 SG CYS A 42 -5.058 13.438 -12.055 1.00 71.02 S ATOM 0 H CYS A 42 -6.317 13.357 -8.810 1.00 63.11 H new ATOM 0 HA CYS A 42 -7.883 12.733 -11.248 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.150 11.692 -10.404 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -6.016 11.241 -11.859 1.00 13.43 H new ATOM 622 N SER A 43 -8.525 10.418 -10.461 1.00 33.21 N ATOM 623 CA SER A 43 -9.131 9.226 -9.878 1.00 3.32 C ATOM 624 C SER A 43 -9.354 8.154 -10.940 1.00 44.25 C ATOM 625 O SER A 43 -9.492 8.457 -12.125 1.00 64.35 O ATOM 626 CB SER A 43 -10.460 9.580 -9.207 1.00 31.44 C ATOM 627 OG SER A 43 -11.279 10.347 -10.073 1.00 73.10 O ATOM 0 H SER A 43 -8.766 10.578 -11.439 1.00 33.21 H new ATOM 0 HA SER A 43 -8.447 8.831 -9.127 1.00 3.32 H new ATOM 0 HB2 SER A 43 -10.982 8.667 -8.922 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.271 10.139 -8.290 1.00 31.44 H new ATOM 0 HG SER A 43 -12.123 10.559 -9.622 1.00 73.10 H new ATOM 633 N CYS A 44 -9.389 6.898 -10.507 1.00 21.04 N ATOM 634 CA CYS A 44 -9.594 5.779 -11.417 1.00 14.05 C ATOM 635 C CYS A 44 -11.017 5.780 -11.968 1.00 31.12 C ATOM 636 O CYS A 44 -11.985 5.833 -11.210 1.00 32.05 O ATOM 637 CB CYS A 44 -9.312 4.456 -10.705 1.00 42.14 C ATOM 638 SG CYS A 44 -8.691 3.139 -11.800 1.00 5.14 S ATOM 0 H CYS A 44 -9.278 6.630 -9.529 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.900 5.889 -12.250 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.583 4.630 -9.914 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -10.228 4.112 -10.224 1.00 42.14 H new ATOM 643 N GLN A 45 -11.135 5.722 -13.291 1.00 54.21 N ATOM 644 CA GLN A 45 -12.439 5.716 -13.942 1.00 24.24 C ATOM 645 C GLN A 45 -12.450 4.761 -15.131 1.00 14.13 C ATOM 646 O GLN A 45 -11.408 4.238 -15.528 1.00 43.35 O ATOM 647 CB GLN A 45 -12.808 7.127 -14.403 1.00 53.33 C ATOM 648 CG GLN A 45 -13.068 8.092 -13.258 1.00 50.23 C ATOM 649 CD GLN A 45 -14.546 8.292 -12.988 1.00 72.23 C ATOM 650 OE1 GLN A 45 -15.296 8.731 -13.862 1.00 70.31 O ATOM 651 NE2 GLN A 45 -14.975 7.970 -11.773 1.00 44.21 N ATOM 0 H GLN A 45 -10.343 5.679 -13.932 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.177 5.373 -13.217 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.002 7.520 -15.023 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.697 7.074 -15.032 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -12.585 7.717 -12.355 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.611 9.054 -13.488 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -14.319 7.610 -11.080 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -15.960 8.083 -11.533 1.00 44.21 H new ATOM 660 N GLN A 46 -13.632 4.538 -15.694 1.00 12.14 N ATOM 661 CA GLN A 46 -13.778 3.645 -16.837 1.00 41.42 C ATOM 662 C GLN A 46 -13.747 4.425 -18.146 1.00 5.14 C ATOM 663 O GLN A 46 -14.228 5.556 -18.235 1.00 24.54 O ATOM 664 CB GLN A 46 -15.084 2.855 -16.731 1.00 11.10 C ATOM 665 CG GLN A 46 -15.528 2.602 -15.299 1.00 25.01 C ATOM 666 CD GLN A 46 -16.617 1.553 -15.203 1.00 42.04 C ATOM 667 OE1 GLN A 46 -16.340 0.365 -15.038 1.00 14.30 O ATOM 668 NE2 GLN A 46 -17.869 1.987 -15.306 1.00 63.22 N ATOM 0 H GLN A 46 -14.503 4.963 -15.377 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.939 2.949 -16.831 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.870 3.397 -17.256 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -14.963 1.898 -17.239 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.670 2.284 -14.707 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -15.888 3.534 -14.864 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -18.055 2.981 -15.442 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -18.644 1.326 -15.249 1.00 63.22 H new ATOM 677 N PRO A 47 -13.166 3.812 -19.188 1.00 3.11 N ATOM 678 CA PRO A 47 -13.059 4.432 -20.513 1.00 71.54 C ATOM 679 C PRO A 47 -14.411 4.551 -21.209 1.00 24.42 C ATOM 680 O PRO A 47 -15.269 3.678 -21.073 1.00 63.14 O ATOM 681 CB PRO A 47 -12.144 3.474 -21.279 1.00 51.52 C ATOM 682 CG PRO A 47 -12.324 2.158 -20.606 1.00 4.44 C ATOM 683 CD PRO A 47 -12.572 2.465 -19.155 1.00 73.10 C ATOM 0 HA PRO A 47 -12.679 5.452 -20.457 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -12.420 3.421 -22.332 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -11.105 3.801 -21.237 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -13.162 1.610 -21.038 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.439 1.534 -20.727 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.246 1.739 -18.700 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.648 2.447 -18.577 1.00 73.10 H new ATOM 691 N LYS A 48 -14.593 5.634 -21.956 1.00 12.23 N ATOM 692 CA LYS A 48 -15.839 5.867 -22.676 1.00 53.34 C ATOM 693 C LYS A 48 -16.113 4.740 -23.667 1.00 4.31 C ATOM 694 O LYS A 48 -17.247 4.547 -24.103 1.00 21.32 O ATOM 695 CB LYS A 48 -15.784 7.207 -23.413 1.00 22.12 C ATOM 696 CG LYS A 48 -16.828 8.203 -22.941 1.00 65.34 C ATOM 697 CD LYS A 48 -16.497 9.616 -23.395 1.00 73.41 C ATOM 698 CE LYS A 48 -17.008 9.884 -24.803 1.00 25.03 C ATOM 699 NZ LYS A 48 -15.902 9.902 -25.799 1.00 31.44 N1+ ATOM 0 H LYS A 48 -13.893 6.365 -22.079 1.00 12.23 H new ATOM 0 HA LYS A 48 -16.650 5.893 -21.949 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -14.793 7.643 -23.284 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -15.918 7.031 -24.480 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -17.806 7.916 -23.326 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -16.893 8.175 -21.853 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -16.938 10.334 -22.704 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -15.418 9.766 -23.364 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -17.733 9.118 -25.079 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -17.531 10.840 -24.824 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -16.290 10.087 -26.746 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -15.223 10.650 -25.551 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -15.418 8.981 -25.797 1.00 31.44 H new ATOM 713 N SER A 49 -15.068 3.999 -24.016 1.00 23.35 N ATOM 714 CA SER A 49 -15.196 2.892 -24.958 1.00 62.00 C ATOM 715 C SER A 49 -16.010 1.754 -24.351 1.00 55.31 C ATOM 716 O SER A 49 -17.046 1.361 -24.888 1.00 25.21 O ATOM 717 CB SER A 49 -13.813 2.382 -25.370 1.00 71.41 C ATOM 718 OG SER A 49 -13.815 0.974 -25.524 1.00 11.51 O ATOM 0 H SER A 49 -14.123 4.144 -23.661 1.00 23.35 H new ATOM 0 HA SER A 49 -15.718 3.258 -25.842 1.00 62.00 H new ATOM 0 HB2 SER A 49 -13.512 2.853 -26.306 1.00 71.41 H new ATOM 0 HB3 SER A 49 -13.077 2.668 -24.618 1.00 71.41 H new ATOM 0 HG SER A 49 -12.921 0.673 -25.789 1.00 11.51 H new ATOM 724 N HIS A 50 -15.533 1.228 -23.228 1.00 54.05 N ATOM 725 CA HIS A 50 -16.217 0.135 -22.545 1.00 65.15 C ATOM 726 C HIS A 50 -17.563 0.594 -21.994 1.00 50.32 C ATOM 727 O HIS A 50 -18.532 -0.164 -21.980 1.00 30.13 O ATOM 728 CB HIS A 50 -15.348 -0.411 -21.412 1.00 4.13 C ATOM 729 CG HIS A 50 -15.977 -0.282 -20.059 1.00 24.14 C ATOM 730 ND1 HIS A 50 -16.628 -1.322 -19.430 1.00 34.43 N ATOM 731 CD2 HIS A 50 -16.051 0.772 -19.214 1.00 71.31 C ATOM 732 CE1 HIS A 50 -17.076 -0.913 -18.257 1.00 43.52 C ATOM 733 NE2 HIS A 50 -16.739 0.354 -18.102 1.00 15.13 N ATOM 0 H HIS A 50 -14.676 1.540 -22.771 1.00 54.05 H new ATOM 0 HA HIS A 50 -16.394 -0.658 -23.271 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -15.133 -1.462 -21.605 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -14.393 0.115 -21.411 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -16.745 -2.261 -19.811 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -15.645 1.758 -19.383 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -17.625 -1.513 -17.546 1.00 43.52 H new ATOM 741 N LYS A 51 -17.615 1.842 -21.539 1.00 44.12 N ATOM 742 CA LYS A 51 -18.840 2.405 -20.986 1.00 2.21 C ATOM 743 C LYS A 51 -19.933 2.479 -22.048 1.00 62.25 C ATOM 744 O LYS A 51 -20.976 1.836 -21.923 1.00 4.31 O ATOM 745 CB LYS A 51 -18.574 3.800 -20.417 1.00 12.33 C ATOM 746 CG LYS A 51 -18.228 3.798 -18.938 1.00 45.42 C ATOM 747 CD LYS A 51 -17.410 5.020 -18.554 1.00 53.44 C ATOM 748 CE LYS A 51 -18.187 6.306 -18.789 1.00 5.03 C ATOM 749 NZ LYS A 51 -17.763 7.388 -17.857 1.00 60.40 N1+ ATOM 0 H LYS A 51 -16.821 2.483 -21.543 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.180 1.750 -20.184 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -17.756 4.260 -20.972 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -19.455 4.422 -20.574 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -19.145 3.773 -18.349 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -17.669 2.894 -18.696 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -17.124 4.953 -17.504 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -16.488 5.039 -19.135 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -18.042 6.635 -19.818 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -19.253 6.115 -18.663 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -18.316 8.248 -18.049 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -17.925 7.084 -16.876 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -16.752 7.588 -17.995 1.00 60.40 H new ATOM 763 N ILE A 52 -19.686 3.262 -23.091 1.00 51.42 N ATOM 764 CA ILE A 52 -20.647 3.416 -24.176 1.00 21.10 C ATOM 765 C ILE A 52 -21.008 2.066 -24.786 1.00 22.31 C ATOM 766 O ILE A 52 -22.183 1.723 -24.909 1.00 23.35 O ATOM 767 CB ILE A 52 -20.105 4.339 -25.282 1.00 1.14 C ATOM 768 CG1 ILE A 52 -19.813 5.732 -24.718 1.00 34.40 C ATOM 769 CG2 ILE A 52 -21.097 4.427 -26.433 1.00 63.31 C ATOM 770 CD1 ILE A 52 -18.839 6.530 -25.555 1.00 44.33 C ATOM 0 H ILE A 52 -18.828 3.801 -23.208 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.540 3.867 -23.744 1.00 21.10 H new ATOM 0 HB ILE A 52 -19.174 3.918 -25.661 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -20.748 6.286 -24.637 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -19.414 5.630 -23.709 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -20.699 5.083 -27.207 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -21.261 3.433 -26.849 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -22.043 4.828 -26.068 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -18.679 7.506 -25.096 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -17.890 5.997 -25.616 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -19.245 6.663 -26.558 1.00 44.33 H new ATOM 782 N ALA A 53 -19.987 1.304 -25.168 1.00 71.32 N ATOM 783 CA ALA A 53 -20.197 -0.010 -25.762 1.00 32.22 C ATOM 784 C ALA A 53 -21.094 -0.874 -24.883 1.00 14.34 C ATOM 785 O ALA A 53 -22.005 -1.539 -25.375 1.00 21.31 O ATOM 786 CB ALA A 53 -18.862 -0.701 -25.998 1.00 63.40 C ATOM 0 H ALA A 53 -19.008 1.575 -25.076 1.00 71.32 H new ATOM 0 HA ALA A 53 -20.698 0.128 -26.720 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -19.033 -1.682 -26.442 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -18.255 -0.098 -26.673 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -18.340 -0.819 -25.048 1.00 63.40 H new ATOM 792 N GLU A 54 -20.829 -0.859 -23.581 1.00 2.43 N ATOM 793 CA GLU A 54 -21.613 -1.644 -22.634 1.00 2.15 C ATOM 794 C GLU A 54 -23.052 -1.140 -22.569 1.00 14.44 C ATOM 795 O GLU A 54 -23.987 -1.920 -22.393 1.00 22.50 O ATOM 796 CB GLU A 54 -20.978 -1.588 -21.242 1.00 25.22 C ATOM 797 CG GLU A 54 -19.841 -2.577 -21.052 1.00 55.23 C ATOM 798 CD GLU A 54 -20.321 -3.936 -20.582 1.00 71.55 C ATOM 799 OE1 GLU A 54 -20.639 -4.072 -19.383 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -20.379 -4.865 -21.416 1.00 60.22 O ATOM 0 H GLU A 54 -20.079 -0.313 -23.158 1.00 2.43 H new ATOM 0 HA GLU A 54 -21.624 -2.678 -22.980 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.605 -0.580 -21.062 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -21.746 -1.782 -20.493 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -19.303 -2.692 -21.993 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.133 -2.176 -20.327 1.00 55.23 H new ATOM 807 N LYS A 55 -23.220 0.171 -22.711 1.00 42.04 N ATOM 808 CA LYS A 55 -24.543 0.781 -22.670 1.00 62.21 C ATOM 809 C LYS A 55 -25.331 0.457 -23.936 1.00 74.32 C ATOM 810 O LYS A 55 -26.552 0.305 -23.896 1.00 61.41 O ATOM 811 CB LYS A 55 -24.423 2.297 -22.506 1.00 42.01 C ATOM 812 CG LYS A 55 -25.581 3.069 -23.113 1.00 50.53 C ATOM 813 CD LYS A 55 -25.287 3.481 -24.545 1.00 25.35 C ATOM 814 CE LYS A 55 -26.552 3.511 -25.389 1.00 62.01 C ATOM 815 NZ LYS A 55 -27.064 4.898 -25.572 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.456 0.831 -22.855 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.079 0.370 -21.814 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -24.356 2.535 -21.444 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -23.493 2.631 -22.967 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -26.482 2.455 -23.088 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -25.783 3.956 -22.512 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -24.820 4.466 -24.552 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -24.572 2.786 -24.985 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -26.349 3.067 -26.364 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -27.320 2.900 -24.914 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -27.927 4.876 -26.152 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -27.282 5.313 -24.644 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -26.341 5.475 -26.048 1.00 10.45 H new ATOM 829 N ILE A 56 -24.625 0.353 -25.057 1.00 15.20 N ATOM 830 CA ILE A 56 -25.259 0.045 -26.333 1.00 22.45 C ATOM 831 C ILE A 56 -25.711 -1.411 -26.385 1.00 41.25 C ATOM 832 O ILE A 56 -26.842 -1.706 -26.771 1.00 40.43 O ATOM 833 CB ILE A 56 -24.309 0.318 -27.513 1.00 74.24 C ATOM 834 CG1 ILE A 56 -23.967 1.807 -27.587 1.00 22.41 C ATOM 835 CG2 ILE A 56 -24.936 -0.152 -28.818 1.00 1.53 C ATOM 836 CD1 ILE A 56 -22.865 2.127 -28.573 1.00 64.35 C ATOM 0 H ILE A 56 -23.614 0.477 -25.107 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.129 0.696 -26.419 1.00 22.45 H new ATOM 0 HB ILE A 56 -23.386 -0.240 -27.354 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -24.863 2.364 -27.863 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -23.669 2.152 -26.597 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -24.252 0.048 -29.643 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -25.134 -1.222 -28.762 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -25.872 0.382 -28.985 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -22.676 3.201 -28.572 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -21.956 1.598 -28.287 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -23.168 1.813 -29.572 1.00 64.35 H new ATOM 848 N ILE A 57 -24.822 -2.315 -25.991 1.00 70.44 N ATOM 849 CA ILE A 57 -25.129 -3.739 -25.990 1.00 11.21 C ATOM 850 C ILE A 57 -26.176 -4.075 -24.933 1.00 70.25 C ATOM 851 O ILE A 57 -27.088 -4.866 -25.176 1.00 24.44 O ATOM 852 CB ILE A 57 -23.870 -4.588 -25.737 1.00 11.44 C ATOM 853 CG1 ILE A 57 -22.814 -4.305 -26.808 1.00 45.21 C ATOM 854 CG2 ILE A 57 -24.224 -6.068 -25.714 1.00 20.02 C ATOM 855 CD1 ILE A 57 -23.261 -4.664 -28.207 1.00 25.35 C ATOM 0 H ILE A 57 -23.882 -2.086 -25.668 1.00 70.44 H new ATOM 0 HA ILE A 57 -25.524 -3.976 -26.978 1.00 11.21 H new ATOM 0 HB ILE A 57 -23.457 -4.318 -24.765 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -22.553 -3.247 -26.779 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -21.908 -4.863 -26.570 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -23.323 -6.655 -25.534 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -24.945 -6.257 -24.919 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -24.658 -6.353 -26.673 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -22.463 -4.437 -28.914 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -23.494 -5.728 -28.253 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -24.149 -4.087 -28.465 1.00 25.35 H new ATOM 867 N ASP A 58 -26.038 -3.467 -23.760 1.00 20.21 N ATOM 868 CA ASP A 58 -26.974 -3.698 -22.665 1.00 22.34 C ATOM 869 C ASP A 58 -28.358 -3.158 -23.010 1.00 0.54 C ATOM 870 O ASP A 58 -29.358 -3.870 -22.904 1.00 42.41 O ATOM 871 CB ASP A 58 -26.462 -3.042 -21.381 1.00 72.11 C ATOM 872 CG ASP A 58 -25.292 -3.791 -20.775 1.00 63.01 C ATOM 873 OD1 ASP A 58 -25.164 -5.005 -21.040 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -24.505 -3.164 -20.036 1.00 54.51 O ATOM 0 H ASP A 58 -25.288 -2.811 -23.543 1.00 20.21 H new ATOM 0 HA ASP A 58 -27.053 -4.774 -22.508 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.161 -2.016 -21.595 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -27.273 -2.991 -20.654 1.00 72.11 H new ATOM 879 N LYS A 59 -28.411 -1.896 -23.421 1.00 63.32 N ATOM 880 CA LYS A 59 -29.672 -1.259 -23.781 1.00 22.14 C ATOM 881 C LYS A 59 -30.325 -1.976 -24.958 1.00 34.42 C ATOM 882 O LYS A 59 -31.541 -2.162 -24.986 1.00 33.21 O ATOM 883 CB LYS A 59 -29.442 0.213 -24.130 1.00 24.53 C ATOM 884 CG LYS A 59 -30.724 1.022 -24.229 1.00 31.52 C ATOM 885 CD LYS A 59 -30.777 2.113 -23.173 1.00 24.14 C ATOM 886 CE LYS A 59 -30.140 3.402 -23.672 1.00 0.53 C ATOM 887 NZ LYS A 59 -30.720 4.601 -23.006 1.00 13.54 N1+ ATOM 0 H LYS A 59 -27.594 -1.293 -23.513 1.00 63.32 H new ATOM 0 HA LYS A 59 -30.341 -1.322 -22.923 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -28.797 0.661 -23.374 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -28.910 0.274 -25.079 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -30.797 1.470 -25.220 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -31.583 0.361 -24.114 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -31.814 2.302 -22.895 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -30.262 1.776 -22.273 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -29.066 3.370 -23.491 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -30.279 3.482 -24.750 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -30.260 5.459 -23.373 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -31.741 4.646 -23.200 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -30.565 4.537 -21.980 1.00 13.54 H new ATOM 901 N ALA A 60 -29.510 -2.376 -25.929 1.00 10.13 N ATOM 902 CA ALA A 60 -30.009 -3.074 -27.106 1.00 51.11 C ATOM 903 C ALA A 60 -30.618 -4.421 -26.729 1.00 0.25 C ATOM 904 O ALA A 60 -31.813 -4.649 -26.920 1.00 3.21 O ATOM 905 CB ALA A 60 -28.891 -3.265 -28.121 1.00 31.23 C ATOM 0 H ALA A 60 -28.501 -2.228 -25.923 1.00 10.13 H new ATOM 0 HA ALA A 60 -30.792 -2.463 -27.555 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -29.279 -3.788 -28.995 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -28.503 -2.292 -28.423 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -28.089 -3.852 -27.673 1.00 31.23 H new ATOM 911 N LYS A 61 -29.789 -5.310 -26.194 1.00 24.40 N ATOM 912 CA LYS A 61 -30.246 -6.635 -25.788 1.00 32.00 C ATOM 913 C LYS A 61 -31.453 -6.534 -24.862 1.00 11.04 C ATOM 914 O LYS A 61 -32.505 -7.115 -25.131 1.00 65.12 O ATOM 915 CB LYS A 61 -29.116 -7.395 -25.090 1.00 24.00 C ATOM 916 CG LYS A 61 -29.259 -8.904 -25.168 1.00 64.50 C ATOM 917 CD LYS A 61 -28.944 -9.423 -26.561 1.00 73.32 C ATOM 918 CE LYS A 61 -27.973 -10.592 -26.515 1.00 25.22 C ATOM 919 NZ LYS A 61 -27.061 -10.603 -27.692 1.00 33.34 N1+ ATOM 0 H LYS A 61 -28.797 -5.138 -26.031 1.00 24.40 H new ATOM 0 HA LYS A 61 -30.543 -7.180 -26.684 1.00 32.00 H new ATOM 0 HB2 LYS A 61 -28.165 -7.105 -25.536 1.00 24.00 H new ATOM 0 HB3 LYS A 61 -29.081 -7.096 -24.043 1.00 24.00 H new ATOM 0 HG2 LYS A 61 -28.591 -9.372 -24.445 1.00 64.50 H new ATOM 0 HG3 LYS A 61 -30.275 -9.189 -24.894 1.00 64.50 H new ATOM 0 HD2 LYS A 61 -29.866 -9.734 -27.051 1.00 73.32 H new ATOM 0 HD3 LYS A 61 -28.519 -8.619 -27.162 1.00 73.32 H new ATOM 0 HE2 LYS A 61 -27.384 -10.539 -25.600 1.00 25.22 H new ATOM 0 HE3 LYS A 61 -28.532 -11.527 -26.480 1.00 25.22 H new ATOM 0 HZ1 LYS A 61 -26.415 -11.415 -27.623 1.00 33.34 H new ATOM 0 HZ2 LYS A 61 -27.621 -10.680 -28.565 1.00 33.34 H new ATOM 0 HZ3 LYS A 61 -26.509 -9.722 -27.712 1.00 33.34 H new ATOM 933 N THR A 62 -31.296 -5.792 -23.771 1.00 74.35 N ATOM 934 CA THR A 62 -32.373 -5.615 -22.805 1.00 31.43 C ATOM 935 C THR A 62 -32.744 -6.939 -22.146 1.00 20.45 C ATOM 936 O THR A 62 -33.806 -7.066 -21.535 1.00 14.02 O ATOM 937 CB THR A 62 -33.628 -5.016 -23.466 1.00 44.14 C ATOM 938 OG1 THR A 62 -33.247 -4.093 -24.494 1.00 22.23 O ATOM 939 CG2 THR A 62 -34.496 -4.307 -22.437 1.00 10.12 C ATOM 0 H THR A 62 -30.433 -5.303 -23.534 1.00 74.35 H new ATOM 0 HA THR A 62 -32.006 -4.924 -22.046 1.00 31.43 H new ATOM 0 HB THR A 62 -34.205 -5.830 -23.905 1.00 44.14 H new ATOM 0 HG1 THR A 62 -32.505 -3.537 -24.176 1.00 22.23 H new ATOM 0 HG21 THR A 62 -35.376 -3.892 -22.928 1.00 10.12 H new ATOM 0 HG22 THR A 62 -34.808 -5.018 -21.672 1.00 10.12 H new ATOM 0 HG23 THR A 62 -33.926 -3.502 -21.973 1.00 10.12 H new ATOM 947 N THR A 63 -31.860 -7.925 -22.272 1.00 31.00 N ATOM 948 CA THR A 63 -32.095 -9.240 -21.689 1.00 34.51 C ATOM 949 C THR A 63 -31.544 -9.319 -20.269 1.00 2.53 C ATOM 950 O THR A 63 -32.046 -10.077 -19.439 1.00 45.35 O ATOM 951 CB THR A 63 -31.455 -10.354 -22.538 1.00 0.02 C ATOM 952 OG1 THR A 63 -31.983 -10.320 -23.869 1.00 72.30 O ATOM 953 CG2 THR A 63 -31.709 -11.720 -21.921 1.00 21.21 C ATOM 0 H THR A 63 -30.976 -7.837 -22.772 1.00 31.00 H new ATOM 0 HA THR A 63 -33.175 -9.386 -21.666 1.00 34.51 H new ATOM 0 HB THR A 63 -30.379 -10.183 -22.570 1.00 0.02 H new ATOM 0 HG1 THR A 63 -31.570 -11.030 -24.403 1.00 72.30 H new ATOM 0 HG21 THR A 63 -31.247 -12.490 -22.539 1.00 21.21 H new ATOM 0 HG22 THR A 63 -31.280 -11.752 -20.920 1.00 21.21 H new ATOM 0 HG23 THR A 63 -32.783 -11.898 -21.861 1.00 21.21 H new ATOM 961 N LEU A 64 -30.510 -8.531 -19.997 1.00 2.33 N ATOM 962 CA LEU A 64 -29.890 -8.511 -18.677 1.00 62.40 C ATOM 963 C LEU A 64 -30.604 -7.527 -17.756 1.00 62.51 C ATOM 964 O LEU A 64 -31.424 -6.726 -18.202 1.00 12.23 O ATOM 965 CB LEU A 64 -28.411 -8.139 -18.792 1.00 53.42 C ATOM 966 CG LEU A 64 -27.462 -9.271 -19.188 1.00 40.33 C ATOM 967 CD1 LEU A 64 -26.245 -8.717 -19.913 1.00 75.53 C ATOM 968 CD2 LEU A 64 -27.038 -10.066 -17.962 1.00 32.33 C ATOM 0 H LEU A 64 -30.083 -7.897 -20.673 1.00 2.33 H new ATOM 0 HA LEU A 64 -29.974 -9.509 -18.247 1.00 62.40 H new ATOM 0 HB2 LEU A 64 -28.315 -7.338 -19.525 1.00 53.42 H new ATOM 0 HB3 LEU A 64 -28.083 -7.736 -17.834 1.00 53.42 H new ATOM 0 HG LEU A 64 -27.990 -9.942 -19.866 1.00 40.33 H new ATOM 0 HD11 LEU A 64 -25.581 -9.536 -20.187 1.00 75.53 H new ATOM 0 HD12 LEU A 64 -26.565 -8.193 -20.813 1.00 75.53 H new ATOM 0 HD13 LEU A 64 -25.716 -8.024 -19.259 1.00 75.53 H new ATOM 0 HD21 LEU A 64 -26.363 -10.867 -18.263 1.00 32.33 H new ATOM 0 HD22 LEU A 64 -26.528 -9.407 -17.259 1.00 32.33 H new ATOM 0 HD23 LEU A 64 -27.919 -10.494 -17.484 1.00 32.33 H new TER 980 LEU A 64