USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -154:sc= -0.0245 (180deg=-0.679) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -3.28! C(o=-3.3!,f=-7.9!) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.28 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -1.63 K(o=-1.6,f=-2.4) USER MOD Single : A 52 THR OG1 : rot 18:sc= 0.294 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 28 -8.058 -10.421 12.473 1.00 50.00 N ATOM 2 CA PRO A 28 -7.536 -11.460 11.544 1.00 50.00 C ATOM 3 C PRO A 28 -8.164 -11.296 10.157 1.00 50.00 C ATOM 4 O PRO A 28 -9.305 -11.651 9.939 1.00 50.00 O ATOM 5 CB PRO A 28 -7.973 -12.774 12.182 1.00 0.00 C ATOM 6 CG PRO A 28 -9.168 -12.419 13.004 1.00 0.00 C ATOM 7 CD PRO A 28 -8.981 -10.995 13.458 1.00 0.00 C ATOM 0 HA PRO A 28 -6.457 -11.402 11.403 1.00 50.00 H new ATOM 0 HB2 PRO A 28 -8.220 -13.518 11.425 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.180 -13.197 12.799 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.082 -12.521 12.420 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.260 -13.088 13.860 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.928 -10.456 13.478 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.567 -10.949 14.465 1.00 0.00 H new ATOM 17 N VAL A 29 -7.431 -10.762 9.218 1.00 50.00 N ATOM 18 CA VAL A 29 -7.998 -10.581 7.850 1.00 50.00 C ATOM 19 C VAL A 29 -7.043 -11.153 6.799 1.00 50.00 C ATOM 20 O VAL A 29 -5.859 -11.293 7.032 1.00 50.00 O ATOM 21 CB VAL A 29 -8.146 -9.068 7.675 1.00 0.00 C ATOM 22 CG1 VAL A 29 -9.225 -8.545 8.626 1.00 0.00 C ATOM 23 CG2 VAL A 29 -6.814 -8.384 7.993 1.00 0.00 C ATOM 0 H VAL A 29 -6.469 -10.445 9.337 1.00 50.00 H new ATOM 0 HA VAL A 29 -8.949 -11.099 7.728 1.00 50.00 H new ATOM 0 HB VAL A 29 -8.432 -8.850 6.646 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.329 -7.467 8.500 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.175 -9.030 8.401 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.940 -8.764 9.655 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.920 -7.306 7.868 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.528 -8.604 9.022 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.044 -8.754 7.316 1.00 0.00 H new ATOM 33 N THR A 30 -7.551 -11.482 5.643 1.00 50.00 N ATOM 34 CA THR A 30 -6.673 -12.043 4.577 1.00 50.00 C ATOM 35 C THR A 30 -6.510 -11.032 3.439 1.00 50.00 C ATOM 36 O THR A 30 -7.398 -10.842 2.633 1.00 50.00 O ATOM 37 CB THR A 30 -7.401 -13.296 4.084 1.00 0.00 C ATOM 38 OG1 THR A 30 -7.554 -14.206 5.163 1.00 0.00 O ATOM 39 CG2 THR A 30 -6.590 -13.956 2.968 1.00 0.00 C ATOM 0 H THR A 30 -8.535 -11.387 5.391 1.00 50.00 H new ATOM 0 HA THR A 30 -5.672 -12.271 4.943 1.00 50.00 H new ATOM 0 HB THR A 30 -8.382 -13.019 3.699 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.021 -15.009 4.850 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.110 -14.848 2.619 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.473 -13.256 2.140 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.607 -14.235 3.348 1.00 0.00 H new ATOM 47 N CYS A 31 -5.380 -10.382 3.368 1.00 50.00 N ATOM 48 CA CYS A 31 -5.160 -9.384 2.281 1.00 50.00 C ATOM 49 C CYS A 31 -5.130 -10.083 0.921 1.00 50.00 C ATOM 50 O CYS A 31 -5.267 -9.457 -0.113 1.00 50.00 O ATOM 51 CB CYS A 31 -3.799 -8.762 2.589 1.00 0.00 C ATOM 52 SG CYS A 31 -3.865 -7.926 4.185 1.00 0.00 S ATOM 0 H CYS A 31 -4.600 -10.498 4.015 1.00 50.00 H new ATOM 0 HA CYS A 31 -5.953 -8.637 2.238 1.00 50.00 H new ATOM 0 HB2 CYS A 31 -3.030 -9.534 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.526 -8.054 1.807 1.00 0.00 H new ATOM 57 N LEU A 32 -4.953 -11.375 0.912 1.00 50.00 N ATOM 58 CA LEU A 32 -4.913 -12.110 -0.383 1.00 50.00 C ATOM 59 C LEU A 32 -6.242 -11.946 -1.121 1.00 50.00 C ATOM 60 O LEU A 32 -6.279 -11.670 -2.304 1.00 50.00 O ATOM 61 CB LEU A 32 -4.678 -13.573 -0.001 1.00 0.00 C ATOM 62 CG LEU A 32 -4.564 -14.432 -1.267 1.00 0.00 C ATOM 63 CD1 LEU A 32 -3.702 -13.710 -2.308 1.00 0.00 C ATOM 64 CD2 LEU A 32 -3.916 -15.772 -0.913 1.00 0.00 C ATOM 0 H LEU A 32 -4.834 -11.953 1.744 1.00 50.00 H new ATOM 0 HA LEU A 32 -4.135 -11.738 -1.050 1.00 50.00 H new ATOM 0 HB2 LEU A 32 -3.768 -13.661 0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.499 -13.932 0.620 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.559 -14.601 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.624 -14.324 -3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.161 -12.754 -2.561 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.706 -13.537 -1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.834 -16.385 -1.811 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.922 -15.598 -0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.530 -16.289 -0.176 1.00 0.00 H new ATOM 76 N LYS A 33 -7.331 -12.109 -0.429 1.00 50.00 N ATOM 77 CA LYS A 33 -8.662 -11.958 -1.085 1.00 50.00 C ATOM 78 C LYS A 33 -8.839 -10.525 -1.589 1.00 50.00 C ATOM 79 O LYS A 33 -9.444 -10.284 -2.614 1.00 50.00 O ATOM 80 CB LYS A 33 -9.683 -12.268 0.009 1.00 0.00 C ATOM 81 CG LYS A 33 -9.623 -13.757 0.351 1.00 0.00 C ATOM 82 CD LYS A 33 -10.584 -14.053 1.503 1.00 0.00 C ATOM 83 CE LYS A 33 -10.480 -15.533 1.885 1.00 0.00 C ATOM 84 NZ LYS A 33 -11.078 -16.278 0.737 1.00 0.00 N ATOM 0 H LYS A 33 -7.360 -12.341 0.564 1.00 50.00 H new ATOM 0 HA LYS A 33 -8.775 -12.617 -1.946 1.00 50.00 H new ATOM 0 HB2 LYS A 33 -9.474 -11.671 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -10.685 -12.001 -0.327 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.890 -14.353 -0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.607 -14.037 0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.343 -13.427 2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -11.606 -13.813 1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.443 -15.826 2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.017 -15.739 2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.445 -17.192 1.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.855 -15.721 0.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.350 -16.440 0.012 1.00 0.00 H new ATOM 98 N SER A 34 -8.314 -9.571 -0.870 1.00 50.00 N ATOM 99 CA SER A 34 -8.448 -8.151 -1.302 1.00 50.00 C ATOM 100 C SER A 34 -7.600 -7.896 -2.549 1.00 50.00 C ATOM 101 O SER A 34 -7.867 -6.996 -3.319 1.00 50.00 O ATOM 102 CB SER A 34 -7.929 -7.328 -0.123 1.00 0.00 C ATOM 103 OG SER A 34 -8.114 -5.946 -0.396 1.00 0.00 O ATOM 0 H SER A 34 -7.798 -9.714 -0.002 1.00 50.00 H new ATOM 0 HA SER A 34 -9.475 -7.892 -1.559 1.00 50.00 H new ATOM 0 HB2 SER A 34 -8.458 -7.604 0.789 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.873 -7.539 0.045 1.00 0.00 H new ATOM 0 HG SER A 34 -7.783 -5.416 0.359 1.00 0.00 H new ATOM 109 N GLY A 35 -6.579 -8.684 -2.755 1.00 50.00 N ATOM 110 CA GLY A 35 -5.715 -8.486 -3.953 1.00 50.00 C ATOM 111 C GLY A 35 -4.444 -7.731 -3.551 1.00 50.00 C ATOM 112 O GLY A 35 -3.676 -7.302 -4.389 1.00 50.00 O ATOM 0 H GLY A 35 -6.307 -9.455 -2.146 1.00 50.00 H new ATOM 0 HA2 GLY A 35 -5.455 -9.450 -4.389 1.00 50.00 H new ATOM 0 HA3 GLY A 35 -6.256 -7.927 -4.716 1.00 50.00 H new ATOM 116 N ALA A 36 -4.215 -7.566 -2.276 1.00 50.00 N ATOM 117 CA ALA A 36 -2.991 -6.839 -1.826 1.00 50.00 C ATOM 118 C ALA A 36 -1.975 -7.826 -1.242 1.00 50.00 C ATOM 119 O ALA A 36 -2.334 -8.861 -0.717 1.00 50.00 O ATOM 120 CB ALA A 36 -3.477 -5.871 -0.747 1.00 0.00 C ATOM 0 H ALA A 36 -4.821 -7.902 -1.527 1.00 50.00 H new ATOM 0 HA ALA A 36 -2.496 -6.319 -2.646 1.00 50.00 H new ATOM 0 HB1 ALA A 36 -2.632 -5.298 -0.365 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.214 -5.191 -1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.932 -6.434 0.068 1.00 0.00 H new ATOM 126 N ILE A 37 -0.711 -7.512 -1.330 1.00 50.00 N ATOM 127 CA ILE A 37 0.324 -8.435 -0.780 1.00 50.00 C ATOM 128 C ILE A 37 0.807 -7.937 0.585 1.00 50.00 C ATOM 129 O ILE A 37 0.786 -6.756 0.869 1.00 50.00 O ATOM 130 CB ILE A 37 1.463 -8.404 -1.798 1.00 0.00 C ATOM 131 CG1 ILE A 37 2.088 -7.005 -1.832 1.00 0.00 C ATOM 132 CG2 ILE A 37 0.913 -8.751 -3.182 1.00 0.00 C ATOM 133 CD1 ILE A 37 3.567 -7.114 -2.212 1.00 0.00 C ATOM 0 H ILE A 37 -0.350 -6.659 -1.758 1.00 50.00 H new ATOM 0 HA ILE A 37 -0.060 -9.444 -0.630 1.00 50.00 H new ATOM 0 HB ILE A 37 2.224 -9.130 -1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.562 -6.378 -2.552 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.986 -6.526 -0.858 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.723 -8.730 -3.911 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.472 -9.747 -3.159 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.152 -8.023 -3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.011 -6.119 -2.236 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.088 -7.726 -1.475 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.657 -7.575 -3.196 1.00 0.00 H new ATOM 145 N CYS A 38 1.242 -8.830 1.431 1.00 50.00 N ATOM 146 CA CYS A 38 1.730 -8.406 2.774 1.00 50.00 C ATOM 147 C CYS A 38 3.244 -8.177 2.732 1.00 50.00 C ATOM 148 O CYS A 38 3.959 -8.820 1.990 1.00 50.00 O ATOM 149 CB CYS A 38 1.372 -9.564 3.708 1.00 0.00 C ATOM 150 SG CYS A 38 -0.429 -9.662 3.873 1.00 0.00 S ATOM 0 H CYS A 38 1.281 -9.833 1.251 1.00 50.00 H new ATOM 0 HA CYS A 38 1.282 -7.470 3.108 1.00 50.00 H new ATOM 0 HB2 CYS A 38 1.764 -10.501 3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.831 -9.414 4.685 1.00 0.00 H new ATOM 155 N HIS A 39 3.736 -7.257 3.518 1.00 50.00 N ATOM 156 CA HIS A 39 5.204 -6.976 3.517 1.00 50.00 C ATOM 157 C HIS A 39 5.714 -6.845 4.954 1.00 50.00 C ATOM 158 O HIS A 39 5.002 -6.382 5.822 1.00 50.00 O ATOM 159 CB HIS A 39 5.343 -5.644 2.775 1.00 0.00 C ATOM 160 CG HIS A 39 6.768 -5.458 2.332 1.00 0.00 C ATOM 161 ND1 HIS A 39 7.756 -5.005 3.191 1.00 0.00 N ATOM 162 CD2 HIS A 39 7.387 -5.667 1.124 1.00 0.00 C ATOM 163 CE1 HIS A 39 8.908 -4.957 2.494 1.00 0.00 C ATOM 164 NE2 HIS A 39 8.738 -5.350 1.230 1.00 0.00 N ATOM 0 H HIS A 39 3.186 -6.687 4.161 1.00 50.00 H new ATOM 0 HA HIS A 39 5.782 -7.771 3.046 1.00 50.00 H new ATOM 0 HB2 HIS A 39 4.678 -5.626 1.911 1.00 0.00 H new ATOM 0 HB3 HIS A 39 5.043 -4.822 3.425 1.00 0.00 H new ATOM 0 HD1 HIS A 39 7.634 -4.754 4.172 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.900 -6.023 0.228 1.00 0.00 H new ATOM 0 HE1 HIS A 39 9.854 -4.639 2.908 1.00 0.00 H new ATOM 172 N PRO A 40 6.937 -7.259 5.161 1.00 50.00 N ATOM 173 CA PRO A 40 7.542 -7.182 6.513 1.00 50.00 C ATOM 174 C PRO A 40 7.809 -5.726 6.901 1.00 50.00 C ATOM 175 O PRO A 40 7.877 -4.850 6.062 1.00 50.00 O ATOM 176 CB PRO A 40 8.850 -7.955 6.368 1.00 0.00 C ATOM 177 CG PRO A 40 9.179 -7.878 4.911 1.00 0.00 C ATOM 178 CD PRO A 40 7.866 -7.830 4.175 1.00 0.00 C ATOM 0 HA PRO A 40 6.897 -7.589 7.292 1.00 50.00 H new ATOM 0 HB2 PRO A 40 9.640 -7.514 6.976 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.737 -8.989 6.694 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.777 -6.992 4.695 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.766 -8.742 4.600 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.931 -7.211 3.280 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.550 -8.823 3.854 1.00 0.00 H new ATOM 186 N VAL A 41 7.964 -5.466 8.170 1.00 50.00 N ATOM 187 CA VAL A 41 8.233 -4.072 8.627 1.00 50.00 C ATOM 188 C VAL A 41 7.065 -3.144 8.254 1.00 50.00 C ATOM 189 O VAL A 41 6.154 -2.947 9.035 1.00 50.00 O ATOM 190 CB VAL A 41 9.525 -3.667 7.913 1.00 0.00 C ATOM 191 CG1 VAL A 41 10.009 -2.323 8.459 1.00 0.00 C ATOM 192 CG2 VAL A 41 10.597 -4.729 8.161 1.00 0.00 C ATOM 0 H VAL A 41 7.916 -6.162 8.914 1.00 50.00 H new ATOM 0 HA VAL A 41 8.335 -4.001 9.710 1.00 50.00 H new ATOM 0 HB VAL A 41 9.337 -3.580 6.843 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.929 -2.034 7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.246 -1.564 8.287 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.198 -2.412 9.529 1.00 0.00 H new ATOM 0 HG21 VAL A 41 11.518 -4.442 7.653 1.00 0.00 H new ATOM 0 HG22 VAL A 41 10.784 -4.814 9.231 1.00 0.00 H new ATOM 0 HG23 VAL A 41 10.254 -5.689 7.775 1.00 0.00 H new ATOM 202 N PHE A 42 7.074 -2.574 7.076 1.00 50.00 N ATOM 203 CA PHE A 42 5.953 -1.668 6.679 1.00 50.00 C ATOM 204 C PHE A 42 5.830 -1.610 5.150 1.00 50.00 C ATOM 205 O PHE A 42 6.720 -2.018 4.431 1.00 50.00 O ATOM 206 CB PHE A 42 6.325 -0.296 7.249 1.00 0.00 C ATOM 207 CG PHE A 42 7.551 0.233 6.544 1.00 0.00 C ATOM 208 CD1 PHE A 42 7.432 0.813 5.279 1.00 0.00 C ATOM 209 CD2 PHE A 42 8.805 0.141 7.157 1.00 0.00 C ATOM 210 CE1 PHE A 42 8.567 1.303 4.624 1.00 0.00 C ATOM 211 CE2 PHE A 42 9.941 0.631 6.504 1.00 0.00 C ATOM 212 CZ PHE A 42 9.822 1.212 5.235 1.00 0.00 C ATOM 0 H PHE A 42 7.805 -2.695 6.375 1.00 50.00 H new ATOM 0 HA PHE A 42 4.991 -2.013 7.057 1.00 50.00 H new ATOM 0 HB2 PHE A 42 5.494 0.398 7.124 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.515 -0.376 8.319 1.00 0.00 H new ATOM 0 HD1 PHE A 42 6.463 0.883 4.806 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.896 -0.308 8.135 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.474 1.752 3.646 1.00 0.00 H new ATOM 0 HE2 PHE A 42 10.909 0.561 6.978 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.698 1.589 4.729 1.00 0.00 H new ATOM 222 N CYS A 43 4.730 -1.114 4.651 1.00 50.00 N ATOM 223 CA CYS A 43 4.543 -1.038 3.169 1.00 50.00 C ATOM 224 C CYS A 43 5.405 0.082 2.573 1.00 50.00 C ATOM 225 O CYS A 43 5.405 1.193 3.063 1.00 50.00 O ATOM 226 CB CYS A 43 3.058 -0.727 2.975 1.00 0.00 C ATOM 227 SG CYS A 43 2.060 -2.044 3.716 1.00 0.00 S ATOM 0 H CYS A 43 3.951 -0.757 5.204 1.00 50.00 H new ATOM 0 HA CYS A 43 4.840 -1.961 2.672 1.00 50.00 H new ATOM 0 HB2 CYS A 43 2.814 0.231 3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.830 -0.638 1.913 1.00 0.00 H new ATOM 232 N PRO A 44 6.112 -0.253 1.525 1.00 50.00 N ATOM 233 CA PRO A 44 6.993 0.735 0.853 1.00 50.00 C ATOM 234 C PRO A 44 6.165 1.783 0.110 1.00 50.00 C ATOM 235 O PRO A 44 4.988 1.957 0.358 1.00 50.00 O ATOM 236 CB PRO A 44 7.800 -0.109 -0.128 1.00 0.00 C ATOM 237 CG PRO A 44 6.947 -1.308 -0.390 1.00 0.00 C ATOM 238 CD PRO A 44 6.156 -1.565 0.868 1.00 0.00 C ATOM 0 HA PRO A 44 7.620 1.287 1.553 1.00 50.00 H new ATOM 0 HB2 PRO A 44 8.004 0.440 -1.047 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.764 -0.394 0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.282 -1.132 -1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.562 -2.172 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.155 -1.934 0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.638 -2.313 1.498 1.00 0.00 H new ATOM 246 N ARG A 45 6.780 2.483 -0.799 1.00 50.00 N ATOM 247 CA ARG A 45 6.045 3.530 -1.566 1.00 50.00 C ATOM 248 C ARG A 45 5.227 2.892 -2.691 1.00 50.00 C ATOM 249 O ARG A 45 4.282 3.473 -3.188 1.00 50.00 O ATOM 250 CB ARG A 45 7.134 4.435 -2.146 1.00 0.00 C ATOM 251 CG ARG A 45 7.949 3.654 -3.179 1.00 0.00 C ATOM 252 CD ARG A 45 9.028 4.564 -3.768 1.00 0.00 C ATOM 253 NE ARG A 45 9.990 4.784 -2.652 1.00 0.00 N ATOM 254 CZ ARG A 45 10.914 5.701 -2.756 1.00 0.00 C ATOM 255 NH1 ARG A 45 11.153 6.260 -3.911 1.00 0.00 N ATOM 256 NH2 ARG A 45 11.599 6.059 -1.705 1.00 0.00 N ATOM 0 H ARG A 45 7.764 2.376 -1.046 1.00 50.00 H new ATOM 0 HA ARG A 45 5.345 4.081 -0.939 1.00 50.00 H new ATOM 0 HB2 ARG A 45 6.684 5.312 -2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.785 4.795 -1.349 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.408 2.782 -2.713 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.296 3.286 -3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.515 4.097 -4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.604 5.506 -4.117 1.00 0.00 H new ATOM 0 HE ARG A 45 9.927 4.218 -1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.618 5.981 -4.733 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.875 6.976 -3.991 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.413 5.623 -0.802 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.321 6.775 -1.786 1.00 0.00 H new ATOM 270 N ARG A 46 5.579 1.702 -3.095 1.00 50.00 N ATOM 271 CA ARG A 46 4.814 1.033 -4.185 1.00 50.00 C ATOM 272 C ARG A 46 3.493 0.485 -3.638 1.00 50.00 C ATOM 273 O ARG A 46 2.528 0.328 -4.360 1.00 50.00 O ATOM 274 CB ARG A 46 5.712 -0.109 -4.660 1.00 0.00 C ATOM 275 CG ARG A 46 6.902 0.461 -5.437 1.00 0.00 C ATOM 276 CD ARG A 46 7.858 -0.676 -5.798 1.00 0.00 C ATOM 277 NE ARG A 46 8.987 -0.018 -6.514 1.00 0.00 N ATOM 278 CZ ARG A 46 10.104 -0.666 -6.703 1.00 0.00 C ATOM 279 NH1 ARG A 46 10.492 -0.962 -7.914 1.00 0.00 N ATOM 280 NH2 ARG A 46 10.832 -1.021 -5.680 1.00 0.00 N ATOM 0 H ARG A 46 6.361 1.166 -2.719 1.00 50.00 H new ATOM 0 HA ARG A 46 4.566 1.717 -4.996 1.00 50.00 H new ATOM 0 HB2 ARG A 46 6.066 -0.686 -3.806 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.145 -0.792 -5.293 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.555 0.961 -6.341 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.419 1.210 -4.837 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.206 -1.197 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.369 -1.418 -6.430 1.00 0.00 H new ATOM 0 HE ARG A 46 8.887 0.938 -6.856 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.922 -0.687 -8.714 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.365 -1.468 -8.060 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.528 -0.792 -4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.705 -1.527 -5.827 1.00 0.00 H new ATOM 294 N TYR A 47 3.445 0.189 -2.368 1.00 50.00 N ATOM 295 CA TYR A 47 2.188 -0.353 -1.775 1.00 50.00 C ATOM 296 C TYR A 47 1.732 0.511 -0.598 1.00 50.00 C ATOM 297 O TYR A 47 2.510 1.222 0.007 1.00 50.00 O ATOM 298 CB TYR A 47 2.547 -1.751 -1.273 1.00 0.00 C ATOM 299 CG TYR A 47 2.910 -2.641 -2.434 1.00 0.00 C ATOM 300 CD1 TYR A 47 4.083 -2.403 -3.158 1.00 0.00 C ATOM 301 CD2 TYR A 47 2.079 -3.711 -2.780 1.00 0.00 C ATOM 302 CE1 TYR A 47 4.424 -3.235 -4.231 1.00 0.00 C ATOM 303 CE2 TYR A 47 2.417 -4.543 -3.852 1.00 0.00 C ATOM 304 CZ TYR A 47 3.591 -4.305 -4.578 1.00 0.00 C ATOM 305 OH TYR A 47 3.927 -5.126 -5.635 1.00 0.00 O ATOM 0 H TYR A 47 4.221 0.299 -1.715 1.00 50.00 H new ATOM 0 HA TYR A 47 1.377 -0.367 -2.504 1.00 50.00 H new ATOM 0 HB2 TYR A 47 3.382 -1.692 -0.575 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.705 -2.177 -0.727 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.725 -1.578 -2.889 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.175 -3.895 -2.219 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.329 -3.051 -4.791 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.774 -5.368 -4.120 1.00 0.00 H new ATOM 0 HH TYR A 47 3.243 -5.819 -5.741 1.00 0.00 H new ATOM 315 N LYS A 48 0.476 0.434 -0.258 1.00 50.00 N ATOM 316 CA LYS A 48 -0.039 1.225 0.894 1.00 50.00 C ATOM 317 C LYS A 48 -0.419 0.271 2.028 1.00 50.00 C ATOM 318 O LYS A 48 -0.693 -0.891 1.803 1.00 50.00 O ATOM 319 CB LYS A 48 -1.274 1.953 0.361 1.00 0.00 C ATOM 320 CG LYS A 48 -1.796 2.921 1.426 1.00 0.00 C ATOM 321 CD LYS A 48 -0.824 4.094 1.569 1.00 0.00 C ATOM 322 CE LYS A 48 -1.298 5.014 2.696 1.00 0.00 C ATOM 323 NZ LYS A 48 -0.233 6.049 2.816 1.00 0.00 N ATOM 0 H LYS A 48 -0.219 -0.145 -0.730 1.00 50.00 H new ATOM 0 HA LYS A 48 0.696 1.927 1.288 1.00 50.00 H new ATOM 0 HB2 LYS A 48 -1.023 2.498 -0.549 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.049 1.233 0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.785 3.286 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.903 2.405 2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.179 3.725 1.784 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.766 4.649 0.632 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.262 5.464 2.460 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.423 4.465 3.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.484 6.720 3.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.672 5.591 3.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.142 6.560 1.915 1.00 0.00 H new ATOM 337 N GLN A 49 -0.432 0.739 3.245 1.00 50.00 N ATOM 338 CA GLN A 49 -0.788 -0.166 4.376 1.00 50.00 C ATOM 339 C GLN A 49 -2.273 -0.042 4.719 1.00 50.00 C ATOM 340 O GLN A 49 -2.691 0.880 5.390 1.00 50.00 O ATOM 341 CB GLN A 49 0.073 0.298 5.551 1.00 0.00 C ATOM 342 CG GLN A 49 -0.031 -0.721 6.687 1.00 0.00 C ATOM 343 CD GLN A 49 0.677 -0.179 7.930 1.00 0.00 C ATOM 344 OE1 GLN A 49 1.878 -0.001 7.930 1.00 0.00 O ATOM 345 NE2 GLN A 49 -0.024 0.093 8.997 1.00 0.00 N ATOM 0 H GLN A 49 -0.214 1.701 3.505 1.00 50.00 H new ATOM 0 HA GLN A 49 -0.609 -1.212 4.128 1.00 50.00 H new ATOM 0 HB2 GLN A 49 1.111 0.404 5.236 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.258 1.278 5.895 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.078 -0.924 6.912 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.419 -1.666 6.383 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.033 -0.057 8.996 1.00 0.00 H new ATOM 0 HE22 GLN A 49 0.437 0.455 9.832 1.00 0.00 H new ATOM 354 N ILE A 50 -3.073 -0.971 4.270 1.00 50.00 N ATOM 355 CA ILE A 50 -4.530 -0.910 4.583 1.00 50.00 C ATOM 356 C ILE A 50 -4.747 -1.122 6.084 1.00 50.00 C ATOM 357 O ILE A 50 -5.674 -0.597 6.668 1.00 50.00 O ATOM 358 CB ILE A 50 -5.164 -2.052 3.786 1.00 0.00 C ATOM 359 CG1 ILE A 50 -4.904 -1.842 2.294 1.00 0.00 C ATOM 360 CG2 ILE A 50 -6.672 -2.073 4.043 1.00 0.00 C ATOM 361 CD1 ILE A 50 -5.156 -3.152 1.544 1.00 0.00 C ATOM 0 H ILE A 50 -2.782 -1.767 3.702 1.00 50.00 H new ATOM 0 HA ILE A 50 -4.968 0.054 4.323 1.00 50.00 H new ATOM 0 HB ILE A 50 -4.727 -3.000 4.099 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -5.555 -1.058 1.907 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.878 -1.511 2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.126 -2.886 3.476 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.858 -2.224 5.106 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.108 -1.124 3.730 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -4.971 -3.004 0.480 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.487 -3.924 1.925 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.190 -3.463 1.692 1.00 0.00 H new ATOM 373 N GLY A 51 -3.895 -1.887 6.712 1.00 50.00 N ATOM 374 CA GLY A 51 -4.048 -2.135 8.173 1.00 50.00 C ATOM 375 C GLY A 51 -3.042 -3.197 8.620 1.00 50.00 C ATOM 376 O GLY A 51 -1.888 -2.907 8.870 1.00 50.00 O ATOM 0 H GLY A 51 -3.099 -2.351 6.275 1.00 50.00 H new ATOM 0 HA2 GLY A 51 -3.887 -1.211 8.728 1.00 50.00 H new ATOM 0 HA3 GLY A 51 -5.063 -2.466 8.392 1.00 50.00 H new ATOM 380 N THR A 52 -3.468 -4.427 8.723 1.00 50.00 N ATOM 381 CA THR A 52 -2.530 -5.503 9.156 1.00 50.00 C ATOM 382 C THR A 52 -2.828 -6.806 8.407 1.00 50.00 C ATOM 383 O THR A 52 -3.963 -7.226 8.301 1.00 50.00 O ATOM 384 CB THR A 52 -2.789 -5.679 10.652 1.00 0.00 C ATOM 385 OG1 THR A 52 -4.113 -6.158 10.849 1.00 0.00 O ATOM 386 CG2 THR A 52 -2.619 -4.337 11.365 1.00 0.00 C ATOM 0 H THR A 52 -4.421 -4.733 8.527 1.00 50.00 H new ATOM 0 HA THR A 52 -1.491 -5.247 8.947 1.00 50.00 H new ATOM 0 HB THR A 52 -2.077 -6.396 11.061 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.456 -6.526 10.008 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.804 -4.466 12.431 1.00 0.00 H new ATOM 0 HG22 THR A 52 -1.603 -3.971 11.215 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.328 -3.616 10.958 1.00 0.00 H new ATOM 394 N CYS A 53 -1.816 -7.450 7.894 1.00 50.00 N ATOM 395 CA CYS A 53 -2.039 -8.730 7.161 1.00 50.00 C ATOM 396 C CYS A 53 -2.797 -9.709 8.055 1.00 50.00 C ATOM 397 O CYS A 53 -3.734 -10.361 7.641 1.00 50.00 O ATOM 398 CB CYS A 53 -0.635 -9.259 6.869 1.00 0.00 C ATOM 399 SG CYS A 53 -0.725 -10.589 5.643 1.00 0.00 S ATOM 0 H CYS A 53 -0.844 -7.146 7.950 1.00 50.00 H new ATOM 0 HA CYS A 53 -2.626 -8.597 6.252 1.00 50.00 H new ATOM 0 HB2 CYS A 53 -0.002 -8.453 6.499 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.177 -9.628 7.787 1.00 0.00 H new ATOM 404 N GLY A 54 -2.383 -9.807 9.282 1.00 50.00 N ATOM 405 CA GLY A 54 -3.049 -10.734 10.241 1.00 50.00 C ATOM 406 C GLY A 54 -2.166 -10.859 11.483 1.00 50.00 C ATOM 407 O GLY A 54 -2.645 -10.962 12.595 1.00 50.00 O ATOM 0 H GLY A 54 -1.601 -9.279 9.670 1.00 50.00 H new ATOM 0 HA2 GLY A 54 -4.034 -10.355 10.513 1.00 50.00 H new ATOM 0 HA3 GLY A 54 -3.199 -11.711 9.782 1.00 50.00 H new ATOM 411 N LEU A 55 -0.875 -10.840 11.295 1.00 50.00 N ATOM 412 CA LEU A 55 0.057 -10.945 12.453 1.00 50.00 C ATOM 413 C LEU A 55 0.979 -9.721 12.480 1.00 50.00 C ATOM 414 O LEU A 55 1.182 -9.078 11.470 1.00 50.00 O ATOM 415 CB LEU A 55 0.861 -12.222 12.204 1.00 0.00 C ATOM 416 CG LEU A 55 -0.083 -13.427 12.192 1.00 0.00 C ATOM 417 CD1 LEU A 55 0.653 -14.647 11.636 1.00 0.00 C ATOM 418 CD2 LEU A 55 -0.553 -13.723 13.618 1.00 0.00 C ATOM 0 H LEU A 55 -0.423 -10.756 10.384 1.00 50.00 H new ATOM 0 HA LEU A 55 -0.464 -10.980 13.410 1.00 50.00 H new ATOM 0 HB2 LEU A 55 1.390 -12.152 11.253 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.616 -12.346 12.980 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.945 -13.205 11.564 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.019 -15.505 11.628 1.00 0.00 H new ATOM 0 HD12 LEU A 55 0.988 -14.438 10.620 1.00 0.00 H new ATOM 0 HD13 LEU A 55 1.516 -14.869 12.264 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -1.225 -14.581 13.609 1.00 0.00 H new ATOM 0 HD22 LEU A 55 0.309 -13.944 14.247 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -1.079 -12.855 14.015 1.00 0.00 H new ATOM 430 N PRO A 56 1.503 -9.436 13.641 1.00 50.00 N ATOM 431 CA PRO A 56 2.409 -8.272 13.798 1.00 50.00 C ATOM 432 C PRO A 56 3.767 -8.553 13.147 1.00 50.00 C ATOM 433 O PRO A 56 4.615 -7.687 13.058 1.00 50.00 O ATOM 434 CB PRO A 56 2.547 -8.129 15.312 1.00 0.00 C ATOM 435 CG PRO A 56 2.260 -9.494 15.857 1.00 0.00 C ATOM 436 CD PRO A 56 1.304 -10.161 14.901 1.00 0.00 C ATOM 0 HA PRO A 56 2.030 -7.368 13.322 1.00 50.00 H new ATOM 0 HB2 PRO A 56 3.548 -7.796 15.588 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.847 -7.392 15.704 1.00 0.00 H new ATOM 0 HG2 PRO A 56 3.179 -10.073 15.949 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.824 -9.427 16.854 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.525 -11.223 14.790 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.273 -10.084 15.248 1.00 0.00 H new ATOM 444 N GLY A 57 3.981 -9.756 12.689 1.00 50.00 N ATOM 445 CA GLY A 57 5.283 -10.087 12.044 1.00 50.00 C ATOM 446 C GLY A 57 5.366 -9.400 10.679 1.00 50.00 C ATOM 447 O GLY A 57 6.417 -8.962 10.256 1.00 50.00 O ATOM 0 H GLY A 57 3.311 -10.524 12.734 1.00 50.00 H new ATOM 0 HA2 GLY A 57 6.108 -9.761 12.678 1.00 50.00 H new ATOM 0 HA3 GLY A 57 5.379 -11.166 11.926 1.00 50.00 H new ATOM 451 N THR A 58 4.264 -9.305 9.987 1.00 50.00 N ATOM 452 CA THR A 58 4.275 -8.648 8.648 1.00 50.00 C ATOM 453 C THR A 58 3.181 -7.579 8.575 1.00 50.00 C ATOM 454 O THR A 58 2.316 -7.505 9.425 1.00 50.00 O ATOM 455 CB THR A 58 3.990 -9.776 7.658 1.00 0.00 C ATOM 456 OG1 THR A 58 4.764 -10.916 8.005 1.00 0.00 O ATOM 457 CG2 THR A 58 4.353 -9.322 6.244 1.00 0.00 C ATOM 0 H THR A 58 3.355 -9.654 10.291 1.00 50.00 H new ATOM 0 HA THR A 58 5.220 -8.148 8.438 1.00 50.00 H new ATOM 0 HB THR A 58 2.931 -10.031 7.694 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.581 -11.641 7.372 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.149 -10.128 5.539 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.758 -8.448 5.978 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.412 -9.065 6.205 1.00 0.00 H new ATOM 465 N LYS A 59 3.212 -6.752 7.567 1.00 50.00 N ATOM 466 CA LYS A 59 2.171 -5.690 7.443 1.00 50.00 C ATOM 467 C LYS A 59 1.471 -5.793 6.086 1.00 50.00 C ATOM 468 O LYS A 59 2.102 -5.933 5.057 1.00 50.00 O ATOM 469 CB LYS A 59 2.935 -4.371 7.560 1.00 0.00 C ATOM 470 CG LYS A 59 1.940 -3.208 7.570 1.00 0.00 C ATOM 471 CD LYS A 59 1.173 -3.203 8.895 1.00 0.00 C ATOM 472 CE LYS A 59 2.094 -2.721 10.019 1.00 0.00 C ATOM 473 NZ LYS A 59 1.241 -2.737 11.242 1.00 0.00 N ATOM 0 H LYS A 59 3.911 -6.764 6.824 1.00 50.00 H new ATOM 0 HA LYS A 59 1.396 -5.778 8.204 1.00 50.00 H new ATOM 0 HB2 LYS A 59 3.531 -4.363 8.473 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.628 -4.264 6.726 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.468 -2.263 7.439 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.245 -3.303 6.736 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.302 -2.552 8.820 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.804 -4.204 9.117 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.958 -3.376 10.131 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.476 -1.721 9.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.800 -2.419 12.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.430 -2.100 11.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.897 -3.704 11.413 1.00 0.00 H new ATOM 487 N CYS A 60 0.168 -5.725 6.078 1.00 50.00 N ATOM 488 CA CYS A 60 -0.581 -5.822 4.793 1.00 50.00 C ATOM 489 C CYS A 60 -0.223 -4.651 3.873 1.00 50.00 C ATOM 490 O CYS A 60 -0.190 -3.510 4.288 1.00 50.00 O ATOM 491 CB CYS A 60 -2.053 -5.752 5.197 1.00 0.00 C ATOM 492 SG CYS A 60 -3.098 -6.114 3.773 1.00 0.00 S ATOM 0 H CYS A 60 -0.412 -5.606 6.909 1.00 50.00 H new ATOM 0 HA CYS A 60 -0.344 -6.734 4.245 1.00 50.00 H new ATOM 0 HB2 CYS A 60 -2.254 -6.465 5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.285 -4.761 5.587 1.00 0.00 H new ATOM 497 N CYS A 61 0.040 -4.926 2.624 1.00 50.00 N ATOM 498 CA CYS A 61 0.390 -3.827 1.677 1.00 50.00 C ATOM 499 C CYS A 61 -0.405 -3.979 0.379 1.00 50.00 C ATOM 500 O CYS A 61 -0.572 -5.067 -0.135 1.00 50.00 O ATOM 501 CB CYS A 61 1.887 -3.992 1.404 1.00 0.00 C ATOM 502 SG CYS A 61 2.817 -3.749 2.937 1.00 0.00 S ATOM 0 H CYS A 61 0.028 -5.862 2.218 1.00 50.00 H new ATOM 0 HA CYS A 61 0.157 -2.844 2.086 1.00 50.00 H new ATOM 0 HB2 CYS A 61 2.086 -4.985 1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.211 -3.272 0.653 1.00 0.00 H new ATOM 507 N LYS A 62 -0.896 -2.896 -0.157 1.00 50.00 N ATOM 508 CA LYS A 62 -1.678 -2.977 -1.422 1.00 50.00 C ATOM 509 C LYS A 62 -1.244 -1.866 -2.382 1.00 50.00 C ATOM 510 O LYS A 62 -0.922 -0.769 -1.970 1.00 50.00 O ATOM 511 CB LYS A 62 -3.135 -2.782 -0.999 1.00 0.00 C ATOM 512 CG LYS A 62 -4.046 -2.906 -2.222 1.00 0.00 C ATOM 513 CD LYS A 62 -5.508 -2.811 -1.780 1.00 0.00 C ATOM 514 CE LYS A 62 -6.417 -2.772 -3.011 1.00 0.00 C ATOM 515 NZ LYS A 62 -7.800 -2.693 -2.460 1.00 0.00 N ATOM 0 H LYS A 62 -0.789 -1.957 0.227 1.00 50.00 H new ATOM 0 HA LYS A 62 -1.528 -3.923 -1.942 1.00 50.00 H new ATOM 0 HB2 LYS A 62 -3.410 -3.526 -0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -3.262 -1.803 -0.536 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.820 -2.117 -2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -3.868 -3.856 -2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.765 -3.665 -1.153 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.658 -1.916 -1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.193 -1.912 -3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -6.287 -3.662 -3.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.484 -2.662 -3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -7.987 -3.528 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.895 -1.833 -1.883 1.00 0.00 H new ATOM 529 N LYS A 63 -1.230 -2.138 -3.658 1.00 50.00 N ATOM 530 CA LYS A 63 -0.816 -1.091 -4.636 1.00 50.00 C ATOM 531 C LYS A 63 -1.828 0.057 -4.631 1.00 50.00 C ATOM 532 O LYS A 63 -2.996 -0.145 -4.367 1.00 50.00 O ATOM 533 CB LYS A 63 -0.804 -1.798 -5.993 1.00 0.00 C ATOM 534 CG LYS A 63 0.224 -2.933 -5.963 1.00 0.00 C ATOM 535 CD LYS A 63 0.169 -3.711 -7.279 1.00 0.00 C ATOM 536 CE LYS A 63 1.265 -4.779 -7.283 1.00 0.00 C ATOM 537 NZ LYS A 63 1.148 -5.446 -8.611 1.00 0.00 N ATOM 0 H LYS A 63 -1.486 -3.037 -4.065 1.00 50.00 H new ATOM 0 HA LYS A 63 0.156 -0.659 -4.398 1.00 50.00 H new ATOM 0 HB2 LYS A 63 -1.794 -2.194 -6.218 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.557 -1.089 -6.783 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.224 -2.527 -5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.020 -3.600 -5.126 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.809 -4.177 -7.398 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.304 -3.033 -8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.251 -4.333 -7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.125 -5.491 -6.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.868 -6.192 -8.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.202 -5.867 -8.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.292 -4.745 -9.366 1.00 0.00 H new ATOM 551 N PRO A 64 -1.339 1.231 -4.922 1.00 50.00 N ATOM 552 CA PRO A 64 -2.209 2.432 -4.946 1.00 50.00 C ATOM 553 C PRO A 64 -3.119 2.406 -6.177 1.00 50.00 C ATOM 554 O PRO A 64 -3.489 1.320 -6.592 1.00 50.00 O ATOM 555 CB PRO A 64 -1.217 3.590 -5.023 1.00 0.00 C ATOM 556 CG PRO A 64 0.015 3.006 -5.638 1.00 0.00 C ATOM 557 CD PRO A 64 0.056 1.548 -5.253 1.00 0.00 C ATOM 558 OXT PRO A 64 -3.431 3.472 -6.681 1.00 99.99 O ATOM 0 HA PRO A 64 -2.870 2.502 -4.082 1.00 50.00 H new ATOM 0 HB2 PRO A 64 -1.611 4.407 -5.628 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -1.009 3.997 -4.034 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -0.006 3.117 -6.722 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.906 3.523 -5.282 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.423 0.929 -6.072 1.00 0.00 H new ATOM 0 HD3 PRO A 64 0.717 1.378 -4.403 1.00 0.00 H new TER 566 PRO A 64