USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=11 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 THR N :NH3+ -168:sc= 1.22 (180deg=0.973) USER MOD Single : A 1 THR OG1 : rot 179:sc= 0.704 USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= 2.41 (180deg=1.19) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.323 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.0913 K(o=0.091,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 1.26 (180deg=1.22) USER MOD Single : A 20 GLN :FLIP amide:sc= 1.17 F(o=-0.16,f=1.2) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.672 K(o=0.67,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 1.14 (180deg=0.858) USER MOD Single : A 35 LYS NZ :NH3+ -177:sc= 1.37 (180deg=1.35) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -0.76 K(o=-0.76,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.682 0.668 0.706 1.00 1.00 N ATOM 2 CA THR A 1 2.332 0.678 -0.651 1.00 1.00 C ATOM 3 C THR A 1 2.353 2.069 -1.229 1.00 1.00 C ATOM 4 O THR A 1 1.896 3.020 -0.606 1.00 1.00 O ATOM 5 CB THR A 1 1.686 -0.318 -1.619 1.00 1.00 C ATOM 6 OG1 THR A 1 0.277 -0.161 -1.672 1.00 1.00 O ATOM 7 CG2 THR A 1 1.944 -1.751 -1.127 1.00 1.00 C ATOM 0 H1 THR A 1 1.858 -0.247 1.168 1.00 1.00 H new ATOM 0 H2 THR A 1 2.081 1.432 1.288 1.00 1.00 H new ATOM 0 H3 THR A 1 0.657 0.811 0.601 1.00 1.00 H new ATOM 0 HA THR A 1 3.362 0.351 -0.511 1.00 1.00 H new ATOM 0 HB THR A 1 2.120 -0.134 -2.602 1.00 1.00 H new ATOM 0 HG1 THR A 1 -0.100 -0.802 -2.310 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.485 -2.460 -1.815 1.00 1.00 H new ATOM 0 HG22 THR A 1 3.018 -1.932 -1.082 1.00 1.00 H new ATOM 0 HG23 THR A 1 1.513 -1.878 -0.134 1.00 1.00 H new ATOM 17 N VAL A 2 2.942 2.238 -2.414 1.00 1.00 N ATOM 18 CA VAL A 2 3.048 3.480 -3.133 1.00 1.00 C ATOM 19 C VAL A 2 2.852 2.967 -4.537 1.00 1.00 C ATOM 20 O VAL A 2 3.386 1.921 -4.888 1.00 1.00 O ATOM 21 CB VAL A 2 4.417 4.153 -3.021 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.430 5.514 -3.741 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.804 4.358 -1.542 1.00 1.00 C ATOM 0 H VAL A 2 3.377 1.462 -2.913 1.00 1.00 H new ATOM 0 HA VAL A 2 2.357 4.243 -2.775 1.00 1.00 H new ATOM 0 HB VAL A 2 5.143 3.494 -3.498 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.416 5.968 -3.644 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.200 5.369 -4.797 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.683 6.170 -3.293 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.781 4.838 -1.485 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.060 4.989 -1.055 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.844 3.392 -1.039 1.00 1.00 H new ATOM 33 N ILE A 3 2.013 3.636 -5.319 1.00 1.00 N ATOM 34 CA ILE A 3 1.739 3.380 -6.701 1.00 1.00 C ATOM 35 C ILE A 3 2.487 4.449 -7.493 1.00 1.00 C ATOM 36 O ILE A 3 3.487 5.010 -7.050 1.00 1.00 O ATOM 37 CB ILE A 3 0.219 3.456 -6.937 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.581 3.002 -5.686 1.00 1.00 C ATOM 39 CG2 ILE A 3 -0.095 2.568 -8.155 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.082 2.798 -5.946 1.00 1.00 C ATOM 0 H ILE A 3 1.475 4.426 -4.964 1.00 1.00 H new ATOM 0 HA ILE A 3 2.065 2.388 -7.014 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.082 4.487 -7.125 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.157 2.069 -5.315 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.457 3.745 -4.898 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -1.166 2.593 -8.357 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.448 2.938 -9.025 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.210 1.543 -7.946 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.571 2.482 -5.025 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.523 3.735 -6.288 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.218 2.033 -6.710 1.00 1.00 H new ATOM 52 N ASP A 4 1.959 4.841 -8.658 1.00 1.00 N ATOM 53 CA ASP A 4 2.350 6.034 -9.363 1.00 1.00 C ATOM 54 C ASP A 4 1.117 6.805 -9.781 1.00 1.00 C ATOM 55 O ASP A 4 0.976 7.388 -10.857 1.00 1.00 O ATOM 56 CB ASP A 4 3.398 5.787 -10.478 1.00 1.00 C ATOM 57 CG ASP A 4 4.421 6.895 -10.414 1.00 1.00 C ATOM 58 OD1 ASP A 4 4.037 8.088 -10.533 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.602 6.613 -10.104 1.00 1.00 O ATOM 0 H ASP A 4 1.230 4.313 -9.137 1.00 1.00 H new ATOM 0 HA ASP A 4 2.903 6.679 -8.681 1.00 1.00 H new ATOM 0 HB2 ASP A 4 3.878 4.818 -10.342 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.917 5.770 -11.456 1.00 1.00 H new ATOM 64 N VAL A 5 0.197 6.876 -8.813 1.00 1.00 N ATOM 65 CA VAL A 5 -0.929 7.762 -8.814 1.00 1.00 C ATOM 66 C VAL A 5 -0.452 9.044 -8.167 1.00 1.00 C ATOM 67 O VAL A 5 0.011 9.052 -7.027 1.00 1.00 O ATOM 68 CB VAL A 5 -2.121 7.191 -8.058 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.301 8.185 -8.061 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.552 5.867 -8.719 1.00 1.00 C ATOM 0 H VAL A 5 0.235 6.286 -7.982 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.280 7.923 -9.833 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.829 7.012 -7.023 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.141 7.755 -7.515 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -2.995 9.115 -7.582 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.603 8.389 -9.088 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.405 5.453 -8.182 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.831 6.052 -9.756 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.725 5.158 -8.687 1.00 1.00 H new ATOM 80 N LYS A 6 -0.517 10.162 -8.906 1.00 1.00 N ATOM 81 CA LYS A 6 -0.235 11.468 -8.353 1.00 1.00 C ATOM 82 C LYS A 6 -1.575 12.032 -7.955 1.00 1.00 C ATOM 83 O LYS A 6 -2.582 11.783 -8.617 1.00 1.00 O ATOM 84 CB LYS A 6 0.486 12.440 -9.310 1.00 1.00 C ATOM 85 CG LYS A 6 2.002 12.186 -9.482 1.00 1.00 C ATOM 86 CD LYS A 6 2.419 10.849 -10.129 1.00 1.00 C ATOM 87 CE LYS A 6 2.056 10.703 -11.613 1.00 1.00 C ATOM 88 NZ LYS A 6 2.403 9.350 -12.080 1.00 1.00 N ATOM 0 H LYS A 6 -0.766 10.172 -9.895 1.00 1.00 H new ATOM 0 HA LYS A 6 0.460 11.354 -7.521 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.010 12.382 -10.289 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.343 13.457 -8.946 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.415 12.996 -10.082 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.469 12.247 -8.499 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.497 10.732 -10.021 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.953 10.034 -9.575 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.991 10.885 -11.756 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.589 11.449 -12.202 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.464 9.346 -13.118 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.320 9.068 -11.678 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.670 8.679 -11.774 1.00 1.00 H new ATOM 102 N CYS A 7 -1.617 12.727 -6.814 1.00 1.00 N ATOM 103 CA CYS A 7 -2.876 13.027 -6.165 1.00 1.00 C ATOM 104 C CYS A 7 -3.206 14.472 -5.918 1.00 1.00 C ATOM 105 O CYS A 7 -2.371 15.332 -5.660 1.00 1.00 O ATOM 106 CB CYS A 7 -3.032 12.284 -4.823 1.00 1.00 C ATOM 107 SG CYS A 7 -1.630 12.486 -3.689 1.00 1.00 S ATOM 0 H CYS A 7 -0.794 13.086 -6.331 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.581 12.677 -6.919 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.937 12.637 -4.329 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.172 11.222 -5.024 1.00 1.00 H new ATOM 112 N THR A 8 -4.526 14.706 -5.940 1.00 1.00 N ATOM 113 CA THR A 8 -5.197 15.934 -5.542 1.00 1.00 C ATOM 114 C THR A 8 -6.052 15.695 -4.315 1.00 1.00 C ATOM 115 O THR A 8 -6.643 16.598 -3.733 1.00 1.00 O ATOM 116 CB THR A 8 -6.114 16.481 -6.629 1.00 1.00 C ATOM 117 OG1 THR A 8 -6.987 15.472 -7.132 1.00 1.00 O ATOM 118 CG2 THR A 8 -5.258 16.954 -7.812 1.00 1.00 C ATOM 0 H THR A 8 -5.186 13.995 -6.256 1.00 1.00 H new ATOM 0 HA THR A 8 -4.405 16.656 -5.343 1.00 1.00 H new ATOM 0 HB THR A 8 -6.698 17.291 -6.191 1.00 1.00 H new ATOM 0 HG1 THR A 8 -7.563 15.854 -7.826 1.00 1.00 H new ATOM 0 HG21 THR A 8 -5.906 17.347 -8.595 1.00 1.00 H new ATOM 0 HG22 THR A 8 -4.576 17.736 -7.478 1.00 1.00 H new ATOM 0 HG23 THR A 8 -4.683 16.115 -8.204 1.00 1.00 H new ATOM 126 N SER A 9 -6.146 14.430 -3.897 1.00 1.00 N ATOM 127 CA SER A 9 -7.002 13.988 -2.817 1.00 1.00 C ATOM 128 C SER A 9 -6.562 12.581 -2.518 1.00 1.00 C ATOM 129 O SER A 9 -6.043 11.944 -3.431 1.00 1.00 O ATOM 130 CB SER A 9 -8.502 13.919 -3.243 1.00 1.00 C ATOM 131 OG SER A 9 -9.381 13.491 -2.196 1.00 1.00 O ATOM 0 H SER A 9 -5.610 13.672 -4.319 1.00 1.00 H new ATOM 0 HA SER A 9 -6.923 14.678 -1.977 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.817 14.903 -3.590 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.599 13.237 -4.088 1.00 1.00 H new ATOM 0 HG SER A 9 -10.302 13.472 -2.530 1.00 1.00 H new ATOM 137 N PRO A 10 -6.737 11.976 -1.354 1.00 1.00 N ATOM 138 CA PRO A 10 -6.625 10.526 -1.228 1.00 1.00 C ATOM 139 C PRO A 10 -7.723 9.817 -1.993 1.00 1.00 C ATOM 140 O PRO A 10 -7.541 8.677 -2.415 1.00 1.00 O ATOM 141 CB PRO A 10 -6.781 10.301 0.274 1.00 1.00 C ATOM 142 CG PRO A 10 -7.570 11.511 0.789 1.00 1.00 C ATOM 143 CD PRO A 10 -7.047 12.643 -0.085 1.00 1.00 C ATOM 0 HA PRO A 10 -5.691 10.136 -1.633 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.311 9.371 0.479 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -5.810 10.229 0.763 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -8.645 11.373 0.674 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.384 11.696 1.847 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -7.792 13.428 -0.215 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.164 13.111 0.349 1.00 1.00 H new ATOM 151 N LYS A 11 -8.886 10.466 -2.188 1.00 1.00 N ATOM 152 CA LYS A 11 -10.075 9.803 -2.696 1.00 1.00 C ATOM 153 C LYS A 11 -9.923 9.286 -4.114 1.00 1.00 C ATOM 154 O LYS A 11 -10.381 8.202 -4.464 1.00 1.00 O ATOM 155 CB LYS A 11 -11.332 10.698 -2.559 1.00 1.00 C ATOM 156 CG LYS A 11 -12.655 9.960 -2.853 1.00 1.00 C ATOM 157 CD LYS A 11 -13.889 10.840 -2.589 1.00 1.00 C ATOM 158 CE LYS A 11 -15.233 10.216 -2.998 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.505 8.990 -2.211 1.00 1.00 N ATOM 0 H LYS A 11 -9.015 11.459 -1.995 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.211 8.924 -2.066 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.370 11.104 -1.548 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.240 11.545 -3.239 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.662 9.632 -3.893 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -12.713 9.064 -2.236 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -13.925 11.079 -1.526 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -13.766 11.782 -3.123 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -16.036 10.937 -2.845 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -15.219 9.976 -4.061 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -16.417 8.585 -2.503 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -14.749 8.296 -2.377 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -15.540 9.228 -1.199 1.00 1.00 H new ATOM 173 N GLN A 12 -9.194 10.035 -4.946 1.00 1.00 N ATOM 174 CA GLN A 12 -8.897 9.647 -6.314 1.00 1.00 C ATOM 175 C GLN A 12 -7.943 8.465 -6.427 1.00 1.00 C ATOM 176 O GLN A 12 -7.855 7.826 -7.469 1.00 1.00 O ATOM 177 CB GLN A 12 -8.455 10.864 -7.169 1.00 1.00 C ATOM 178 CG GLN A 12 -7.214 11.638 -6.669 1.00 1.00 C ATOM 179 CD GLN A 12 -5.883 11.000 -7.069 1.00 1.00 C ATOM 180 OE1 GLN A 12 -5.196 10.381 -6.259 1.00 1.00 O ATOM 181 NE2 GLN A 12 -5.464 11.225 -8.330 1.00 1.00 N ATOM 0 H GLN A 12 -8.793 10.934 -4.680 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.834 9.282 -6.734 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -8.256 10.516 -8.182 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -9.291 11.561 -7.230 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -7.250 12.655 -7.060 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -7.258 11.713 -5.582 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.056 11.742 -8.980 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -4.554 10.878 -8.635 1.00 1.00 H new ATOM 190 N CYS A 13 -7.262 8.091 -5.325 1.00 1.00 N ATOM 191 CA CYS A 13 -6.440 6.897 -5.301 1.00 1.00 C ATOM 192 C CYS A 13 -7.190 5.706 -4.718 1.00 1.00 C ATOM 193 O CYS A 13 -6.719 4.570 -4.739 1.00 1.00 O ATOM 194 CB CYS A 13 -5.154 7.181 -4.511 1.00 1.00 C ATOM 195 SG CYS A 13 -3.875 5.896 -4.708 1.00 1.00 S ATOM 0 H CYS A 13 -7.275 8.609 -4.447 1.00 1.00 H new ATOM 0 HA CYS A 13 -6.182 6.633 -6.326 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.746 8.140 -4.831 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.401 7.276 -3.454 1.00 1.00 H new ATOM 200 N LEU A 14 -8.430 5.920 -4.231 1.00 1.00 N ATOM 201 CA LEU A 14 -9.259 4.845 -3.708 1.00 1.00 C ATOM 202 C LEU A 14 -9.566 3.753 -4.739 1.00 1.00 C ATOM 203 O LEU A 14 -9.319 2.591 -4.416 1.00 1.00 O ATOM 204 CB LEU A 14 -10.526 5.415 -3.005 1.00 1.00 C ATOM 205 CG LEU A 14 -11.401 4.451 -2.164 1.00 1.00 C ATOM 206 CD1 LEU A 14 -12.324 3.543 -2.999 1.00 1.00 C ATOM 207 CD2 LEU A 14 -10.578 3.620 -1.175 1.00 1.00 C ATOM 0 H LEU A 14 -8.870 6.839 -4.195 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.676 4.329 -2.945 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.206 6.227 -2.352 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.162 5.855 -3.773 1.00 1.00 H new ATOM 0 HG LEU A 14 -12.053 5.113 -1.594 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -12.901 2.900 -2.334 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -13.004 4.158 -3.588 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -11.721 2.927 -3.666 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -11.241 2.963 -0.612 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -9.850 3.020 -1.721 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -10.057 4.285 -0.486 1.00 1.00 H new ATOM 219 N PRO A 15 -10.051 3.988 -5.966 1.00 1.00 N ATOM 220 CA PRO A 15 -10.250 2.907 -6.926 1.00 1.00 C ATOM 221 C PRO A 15 -8.983 2.153 -7.353 1.00 1.00 C ATOM 222 O PRO A 15 -9.157 0.942 -7.478 1.00 1.00 O ATOM 223 CB PRO A 15 -11.050 3.538 -8.079 1.00 1.00 C ATOM 224 CG PRO A 15 -10.873 5.060 -7.953 1.00 1.00 C ATOM 225 CD PRO A 15 -10.411 5.301 -6.513 1.00 1.00 C ATOM 0 HA PRO A 15 -10.800 2.086 -6.466 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.685 3.184 -9.043 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -12.103 3.264 -8.016 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -10.138 5.430 -8.668 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.808 5.582 -8.158 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.558 5.979 -6.488 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.203 5.763 -5.924 1.00 1.00 H new ATOM 233 N PRO A 16 -7.750 2.642 -7.574 1.00 1.00 N ATOM 234 CA PRO A 16 -6.600 1.762 -7.763 1.00 1.00 C ATOM 235 C PRO A 16 -6.223 1.018 -6.509 1.00 1.00 C ATOM 236 O PRO A 16 -5.858 -0.142 -6.560 1.00 1.00 O ATOM 237 CB PRO A 16 -5.457 2.676 -8.232 1.00 1.00 C ATOM 238 CG PRO A 16 -5.926 4.106 -7.959 1.00 1.00 C ATOM 239 CD PRO A 16 -7.450 4.011 -7.981 1.00 1.00 C ATOM 0 HA PRO A 16 -6.829 0.983 -8.490 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.535 2.457 -7.693 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.249 2.529 -9.292 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.563 4.467 -6.997 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.559 4.797 -8.718 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.900 4.733 -7.299 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.844 4.222 -8.975 1.00 1.00 H new ATOM 247 N CYS A 17 -6.307 1.649 -5.338 1.00 1.00 N ATOM 248 CA CYS A 17 -6.013 0.993 -4.085 1.00 1.00 C ATOM 249 C CYS A 17 -6.879 -0.215 -3.843 1.00 1.00 C ATOM 250 O CYS A 17 -6.429 -1.307 -3.501 1.00 1.00 O ATOM 251 CB CYS A 17 -6.134 1.950 -2.882 1.00 1.00 C ATOM 252 SG CYS A 17 -4.634 2.943 -2.740 1.00 1.00 S ATOM 0 H CYS A 17 -6.581 2.627 -5.242 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.978 0.664 -4.174 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -7.001 2.599 -3.007 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.292 1.380 -1.966 1.00 1.00 H new ATOM 257 N LYS A 18 -8.179 -0.038 -4.060 1.00 1.00 N ATOM 258 CA LYS A 18 -9.159 -1.100 -4.049 1.00 1.00 C ATOM 259 C LYS A 18 -9.138 -2.076 -5.213 1.00 1.00 C ATOM 260 O LYS A 18 -9.891 -3.048 -5.212 1.00 1.00 O ATOM 261 CB LYS A 18 -10.572 -0.488 -3.839 1.00 1.00 C ATOM 262 CG LYS A 18 -11.032 -0.524 -2.372 1.00 1.00 C ATOM 263 CD LYS A 18 -12.074 -1.619 -2.070 1.00 1.00 C ATOM 264 CE LYS A 18 -11.775 -2.973 -2.726 1.00 1.00 C ATOM 265 NZ LYS A 18 -12.710 -4.000 -2.235 1.00 1.00 N ATOM 0 H LYS A 18 -8.583 0.878 -4.253 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.874 -1.737 -3.212 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.570 0.545 -4.188 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.291 -1.030 -4.453 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.163 -0.678 -1.733 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.453 0.447 -2.110 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.136 -1.757 -0.991 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -13.053 -1.275 -2.404 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -11.857 -2.885 -3.809 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.750 -3.271 -2.507 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.528 -4.899 -2.726 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -12.576 -4.131 -1.212 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -13.687 -3.697 -2.420 1.00 1.00 H new ATOM 279 N ALA A 19 -8.283 -1.846 -6.217 1.00 1.00 N ATOM 280 CA ALA A 19 -8.181 -2.678 -7.402 1.00 1.00 C ATOM 281 C ALA A 19 -7.561 -4.018 -7.079 1.00 1.00 C ATOM 282 O ALA A 19 -8.091 -5.092 -7.351 1.00 1.00 O ATOM 283 CB ALA A 19 -7.319 -1.978 -8.473 1.00 1.00 C ATOM 0 H ALA A 19 -7.634 -1.059 -6.220 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.191 -2.836 -7.780 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.250 -2.613 -9.357 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.777 -1.027 -8.744 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.320 -1.799 -8.076 1.00 1.00 H new ATOM 289 N GLN A 20 -6.376 -3.933 -6.466 1.00 1.00 N ATOM 290 CA GLN A 20 -5.552 -5.050 -6.140 1.00 1.00 C ATOM 291 C GLN A 20 -4.656 -4.833 -4.934 1.00 1.00 C ATOM 292 O GLN A 20 -4.079 -5.784 -4.416 1.00 1.00 O ATOM 293 CB GLN A 20 -4.743 -5.578 -7.361 1.00 1.00 C ATOM 294 CG GLN A 20 -4.093 -4.503 -8.276 1.00 1.00 C ATOM 295 CD GLN A 20 -3.181 -3.511 -7.558 1.00 1.00 C ATOM 296 OE1 GLN A 20 -2.075 -4.004 -6.961 1.00 1.00 O flip ATOM 297 NE2 GLN A 20 -3.449 -2.312 -7.522 1.00 1.00 N flip ATOM 0 H GLN A 20 -5.970 -3.042 -6.182 1.00 1.00 H new ATOM 0 HA GLN A 20 -6.257 -5.829 -5.850 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.955 -6.234 -6.991 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -5.407 -6.190 -7.972 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -3.517 -5.008 -9.051 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -4.885 -3.948 -8.778 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -4.291 -1.964 -7.981 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -2.830 -1.665 -7.033 1.00 1.00 H new ATOM 306 N PHE A 21 -4.511 -3.597 -4.414 1.00 1.00 N ATOM 307 CA PHE A 21 -3.678 -3.363 -3.261 1.00 1.00 C ATOM 308 C PHE A 21 -4.362 -3.735 -1.957 1.00 1.00 C ATOM 309 O PHE A 21 -3.697 -4.076 -0.982 1.00 1.00 O ATOM 310 CB PHE A 21 -3.228 -1.888 -3.247 1.00 1.00 C ATOM 311 CG PHE A 21 -1.990 -1.697 -4.074 1.00 1.00 C ATOM 312 CD1 PHE A 21 -0.799 -2.375 -3.756 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.016 -0.862 -5.198 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.330 -2.234 -4.562 1.00 1.00 C ATOM 315 CE2 PHE A 21 -0.885 -0.725 -6.010 1.00 1.00 C ATOM 316 CZ PHE A 21 0.285 -1.406 -5.690 1.00 1.00 C ATOM 0 H PHE A 21 -4.965 -2.763 -4.786 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.807 -4.013 -3.341 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.028 -1.256 -3.632 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.037 -1.572 -2.221 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.759 -3.009 -2.882 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.917 -0.319 -5.440 1.00 1.00 H new ATOM 0 HE1 PHE A 21 1.239 -2.763 -4.316 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.920 -0.091 -6.884 1.00 1.00 H new ATOM 0 HZ PHE A 21 1.160 -1.296 -6.313 1.00 1.00 H new ATOM 326 N GLY A 22 -5.709 -3.724 -1.880 1.00 1.00 N ATOM 327 CA GLY A 22 -6.315 -4.441 -0.776 1.00 1.00 C ATOM 328 C GLY A 22 -7.811 -4.473 -0.778 1.00 1.00 C ATOM 329 O GLY A 22 -8.506 -3.648 -1.363 1.00 1.00 O ATOM 0 H GLY A 22 -6.346 -3.258 -2.526 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -5.946 -5.467 -0.784 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -5.979 -3.989 0.157 1.00 1.00 H new ATOM 333 N ILE A 23 -8.381 -5.444 -0.045 1.00 1.00 N ATOM 334 CA ILE A 23 -9.794 -5.728 -0.013 1.00 1.00 C ATOM 335 C ILE A 23 -10.592 -4.628 0.670 1.00 1.00 C ATOM 336 O ILE A 23 -11.713 -4.303 0.273 1.00 1.00 O ATOM 337 CB ILE A 23 -10.012 -7.107 0.597 1.00 1.00 C ATOM 338 CG1 ILE A 23 -11.495 -7.516 0.506 1.00 1.00 C ATOM 339 CG2 ILE A 23 -9.472 -7.185 2.046 1.00 1.00 C ATOM 340 CD1 ILE A 23 -11.754 -8.986 0.854 1.00 1.00 C ATOM 0 H ILE A 23 -7.838 -6.064 0.556 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.179 -5.747 -1.033 1.00 1.00 H new ATOM 0 HB ILE A 23 -9.437 -7.827 0.015 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -12.078 -6.885 1.177 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -11.854 -7.323 -0.505 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -9.646 -8.184 2.446 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -8.402 -6.975 2.047 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -9.987 -6.451 2.666 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -12.820 -9.198 0.767 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -11.200 -9.626 0.167 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -11.427 -9.181 1.875 1.00 1.00 H new ATOM 352 N ARG A 24 -9.987 -3.994 1.688 1.00 1.00 N ATOM 353 CA ARG A 24 -10.554 -2.924 2.477 1.00 1.00 C ATOM 354 C ARG A 24 -9.771 -1.626 2.269 1.00 1.00 C ATOM 355 O ARG A 24 -9.883 -0.679 3.039 1.00 1.00 O ATOM 356 CB ARG A 24 -10.464 -3.362 3.963 1.00 1.00 C ATOM 357 CG ARG A 24 -11.505 -2.692 4.883 1.00 1.00 C ATOM 358 CD ARG A 24 -10.934 -2.072 6.167 1.00 1.00 C ATOM 359 NE ARG A 24 -10.178 -0.896 5.667 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.106 -0.321 6.214 1.00 1.00 C ATOM 361 NH1 ARG A 24 -8.674 -0.589 7.430 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.423 0.513 5.449 1.00 1.00 N ATOM 0 H ARG A 24 -9.042 -4.237 1.986 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.586 -2.737 2.181 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.588 -4.443 4.020 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.466 -3.136 4.337 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.018 -1.913 4.319 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.255 -3.433 5.158 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.724 -1.779 6.859 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -10.288 -2.770 6.699 1.00 1.00 H new ATOM 0 HE ARG A 24 -10.519 -0.478 4.802 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -9.167 -1.270 8.008 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -7.847 -0.116 7.793 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -8.725 0.689 4.491 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -7.594 0.980 5.817 1.00 1.00 H new ATOM 376 N ALA A 25 -8.915 -1.572 1.240 1.00 1.00 N ATOM 377 CA ALA A 25 -7.867 -0.569 1.112 1.00 1.00 C ATOM 378 C ALA A 25 -8.277 0.894 1.030 1.00 1.00 C ATOM 379 O ALA A 25 -9.422 1.258 0.774 1.00 1.00 O ATOM 380 CB ALA A 25 -6.953 -0.895 -0.073 1.00 1.00 C ATOM 0 H ALA A 25 -8.937 -2.236 0.466 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.358 -0.647 2.072 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.176 -0.135 -0.153 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.492 -1.871 0.081 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.540 -0.912 -0.991 1.00 1.00 H new ATOM 386 N GLY A 26 -7.294 1.778 1.280 1.00 1.00 N ATOM 387 CA GLY A 26 -7.472 3.213 1.321 1.00 1.00 C ATOM 388 C GLY A 26 -6.217 3.825 0.819 1.00 1.00 C ATOM 389 O GLY A 26 -5.327 3.142 0.331 1.00 1.00 O ATOM 0 H GLY A 26 -6.333 1.490 1.462 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.320 3.513 0.705 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.683 3.546 2.337 1.00 1.00 H new ATOM 393 N ALA A 27 -6.083 5.141 0.932 1.00 1.00 N ATOM 394 CA ALA A 27 -4.962 5.839 0.399 1.00 1.00 C ATOM 395 C ALA A 27 -4.740 7.070 1.217 1.00 1.00 C ATOM 396 O ALA A 27 -5.647 7.618 1.845 1.00 1.00 O ATOM 397 CB ALA A 27 -5.273 6.273 -1.031 1.00 1.00 C ATOM 0 H ALA A 27 -6.762 5.740 1.401 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.083 5.194 0.415 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -4.417 6.808 -1.443 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -5.480 5.394 -1.641 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -6.145 6.928 -1.031 1.00 1.00 H new ATOM 403 N LYS A 28 -3.492 7.537 1.213 1.00 1.00 N ATOM 404 CA LYS A 28 -3.123 8.862 1.618 1.00 1.00 C ATOM 405 C LYS A 28 -2.667 9.578 0.394 1.00 1.00 C ATOM 406 O LYS A 28 -2.042 9.001 -0.483 1.00 1.00 O ATOM 407 CB LYS A 28 -1.952 8.905 2.633 1.00 1.00 C ATOM 408 CG LYS A 28 -2.172 8.025 3.863 1.00 1.00 C ATOM 409 CD LYS A 28 -3.539 8.289 4.503 1.00 1.00 C ATOM 410 CE LYS A 28 -3.732 7.435 5.758 1.00 1.00 C ATOM 411 NZ LYS A 28 -5.141 7.428 6.202 1.00 1.00 N ATOM 0 H LYS A 28 -2.696 6.973 0.915 1.00 1.00 H new ATOM 0 HA LYS A 28 -3.990 9.310 2.103 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -1.037 8.591 2.132 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -1.801 9.935 2.956 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -2.098 6.975 3.579 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -1.385 8.214 4.593 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -3.626 9.345 4.760 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -4.329 8.070 3.785 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -3.409 6.414 5.557 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -3.100 7.817 6.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -5.233 6.839 7.054 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -5.442 8.400 6.418 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -5.741 7.040 5.447 1.00 1.00 H new ATOM 425 N CYS A 29 -2.939 10.877 0.358 1.00 1.00 N ATOM 426 CA CYS A 29 -2.220 11.765 -0.528 1.00 1.00 C ATOM 427 C CYS A 29 -1.063 12.372 0.226 1.00 1.00 C ATOM 428 O CYS A 29 -1.256 12.991 1.267 1.00 1.00 O ATOM 429 CB CYS A 29 -3.115 12.888 -1.100 1.00 1.00 C ATOM 430 SG CYS A 29 -2.286 13.887 -2.380 1.00 1.00 S ATOM 0 H CYS A 29 -3.650 11.331 0.932 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.867 11.178 -1.376 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.017 12.445 -1.522 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.431 13.541 -0.287 1.00 1.00 H new ATOM 435 N MET A 30 0.173 12.183 -0.234 1.00 1.00 N ATOM 436 CA MET A 30 1.303 12.760 0.443 1.00 1.00 C ATOM 437 C MET A 30 2.416 13.072 -0.513 1.00 1.00 C ATOM 438 O MET A 30 2.880 12.236 -1.291 1.00 1.00 O ATOM 439 CB MET A 30 1.823 11.801 1.525 1.00 1.00 C ATOM 440 CG MET A 30 3.018 12.282 2.371 1.00 1.00 C ATOM 441 SD MET A 30 3.835 10.912 3.236 1.00 1.00 S ATOM 442 CE MET A 30 5.007 11.975 4.126 1.00 1.00 C ATOM 0 H MET A 30 0.403 11.638 -1.065 1.00 1.00 H new ATOM 0 HA MET A 30 0.968 13.690 0.902 1.00 1.00 H new ATOM 0 HB2 MET A 30 0.999 11.574 2.201 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.105 10.866 1.041 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.739 12.785 1.727 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.674 13.017 3.099 1.00 1.00 H new ATOM 0 HE1 MET A 30 5.651 11.360 4.754 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.617 12.524 3.409 1.00 1.00 H new ATOM 0 HE3 MET A 30 4.457 12.680 4.750 1.00 1.00 H new ATOM 452 N ASN A 31 2.872 14.328 -0.451 1.00 1.00 N ATOM 453 CA ASN A 31 3.907 14.923 -1.285 1.00 1.00 C ATOM 454 C ASN A 31 3.475 14.921 -2.748 1.00 1.00 C ATOM 455 O ASN A 31 4.272 14.766 -3.668 1.00 1.00 O ATOM 456 CB ASN A 31 5.265 14.207 -1.045 1.00 1.00 C ATOM 457 CG ASN A 31 6.482 15.104 -1.245 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.245 15.282 -0.297 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.691 15.649 -2.457 1.00 1.00 N ATOM 0 H ASN A 31 2.501 14.993 0.228 1.00 1.00 H new ATOM 0 HA ASN A 31 4.051 15.967 -1.007 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.281 13.811 -0.030 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.339 13.355 -1.721 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.509 16.237 -2.618 1.00 1.00 H new ATOM 0 HD22 ASN A 31 6.031 15.474 -3.215 1.00 1.00 H new ATOM 466 N GLY A 32 2.151 15.033 -2.961 1.00 1.00 N ATOM 467 CA GLY A 32 1.524 14.943 -4.275 1.00 1.00 C ATOM 468 C GLY A 32 1.451 13.552 -4.862 1.00 1.00 C ATOM 469 O GLY A 32 1.087 13.391 -6.022 1.00 1.00 O ATOM 0 H GLY A 32 1.483 15.191 -2.206 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.513 15.343 -4.205 1.00 1.00 H new ATOM 0 HA3 GLY A 32 2.073 15.583 -4.966 1.00 1.00 H new ATOM 473 N LYS A 33 1.772 12.478 -4.106 1.00 1.00 N ATOM 474 CA LYS A 33 1.763 11.147 -4.654 1.00 1.00 C ATOM 475 C LYS A 33 1.082 10.228 -3.664 1.00 1.00 C ATOM 476 O LYS A 33 1.168 10.400 -2.448 1.00 1.00 O ATOM 477 CB LYS A 33 3.224 10.715 -4.965 1.00 1.00 C ATOM 478 CG LYS A 33 3.384 9.403 -5.748 1.00 1.00 C ATOM 479 CD LYS A 33 4.818 9.212 -6.293 1.00 1.00 C ATOM 480 CE LYS A 33 4.929 7.990 -7.214 1.00 1.00 C ATOM 481 NZ LYS A 33 6.205 7.924 -7.960 1.00 1.00 N ATOM 0 H LYS A 33 2.036 12.530 -3.122 1.00 1.00 H new ATOM 0 HA LYS A 33 1.207 11.103 -5.591 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.706 11.513 -5.529 1.00 1.00 H new ATOM 0 HB3 LYS A 33 3.763 10.621 -4.022 1.00 1.00 H new ATOM 0 HG2 LYS A 33 3.130 8.564 -5.101 1.00 1.00 H new ATOM 0 HG3 LYS A 33 2.678 9.390 -6.578 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.119 10.106 -6.840 1.00 1.00 H new ATOM 0 HD3 LYS A 33 5.510 9.100 -5.459 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.820 7.085 -6.617 1.00 1.00 H new ATOM 0 HE3 LYS A 33 4.103 8.005 -7.925 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.165 7.144 -8.647 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.360 8.821 -8.463 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.988 7.760 -7.295 1.00 1.00 H new ATOM 495 N CYS A 34 0.325 9.246 -4.164 1.00 1.00 N ATOM 496 CA CYS A 34 -0.442 8.344 -3.333 1.00 1.00 C ATOM 497 C CYS A 34 0.375 7.363 -2.536 1.00 1.00 C ATOM 498 O CYS A 34 1.389 6.827 -2.973 1.00 1.00 O ATOM 499 CB CYS A 34 -1.486 7.566 -4.152 1.00 1.00 C ATOM 500 SG CYS A 34 -2.539 6.371 -3.279 1.00 1.00 S ATOM 0 H CYS A 34 0.234 9.063 -5.163 1.00 1.00 H new ATOM 0 HA CYS A 34 -0.931 9.006 -2.618 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -2.138 8.292 -4.638 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.959 7.031 -4.942 1.00 1.00 H new ATOM 505 N LYS A 35 -0.101 7.099 -1.321 1.00 1.00 N ATOM 506 CA LYS A 35 0.508 6.309 -0.300 1.00 1.00 C ATOM 507 C LYS A 35 -0.608 5.388 0.107 1.00 1.00 C ATOM 508 O LYS A 35 -1.378 5.645 1.025 1.00 1.00 O ATOM 509 CB LYS A 35 1.071 7.179 0.855 1.00 1.00 C ATOM 510 CG LYS A 35 2.575 7.552 0.787 1.00 1.00 C ATOM 511 CD LYS A 35 3.018 8.147 -0.553 1.00 1.00 C ATOM 512 CE LYS A 35 4.414 8.779 -0.616 1.00 1.00 C ATOM 513 NZ LYS A 35 4.396 10.153 -0.076 1.00 1.00 N ATOM 0 H LYS A 35 -1.000 7.473 -1.019 1.00 1.00 H new ATOM 0 HA LYS A 35 1.391 5.760 -0.628 1.00 1.00 H new ATOM 0 HB2 LYS A 35 0.494 8.103 0.895 1.00 1.00 H new ATOM 0 HB3 LYS A 35 0.895 6.652 1.793 1.00 1.00 H new ATOM 0 HG2 LYS A 35 2.796 8.267 1.579 1.00 1.00 H new ATOM 0 HG3 LYS A 35 3.168 6.660 0.989 1.00 1.00 H new ATOM 0 HD2 LYS A 35 2.971 7.358 -1.304 1.00 1.00 H new ATOM 0 HD3 LYS A 35 2.291 8.906 -0.842 1.00 1.00 H new ATOM 0 HE2 LYS A 35 5.119 8.171 -0.049 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.764 8.794 -1.648 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 5.340 10.578 -0.176 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 3.702 10.723 -0.601 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 4.133 10.127 0.930 1.00 1.00 H new ATOM 527 N CYS A 36 -0.764 4.325 -0.677 1.00 1.00 N ATOM 528 CA CYS A 36 -1.825 3.342 -0.624 1.00 1.00 C ATOM 529 C CYS A 36 -1.762 2.407 0.577 1.00 1.00 C ATOM 530 O CYS A 36 -0.698 1.911 0.960 1.00 1.00 O ATOM 531 CB CYS A 36 -1.808 2.556 -1.941 1.00 1.00 C ATOM 532 SG CYS A 36 -3.274 1.543 -2.225 1.00 1.00 S ATOM 0 H CYS A 36 -0.097 4.119 -1.421 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.766 3.877 -0.496 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.701 3.258 -2.768 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -0.929 1.912 -1.954 1.00 1.00 H new ATOM 537 N TYR A 37 -2.913 2.167 1.231 1.00 1.00 N ATOM 538 CA TYR A 37 -3.020 1.572 2.542 1.00 1.00 C ATOM 539 C TYR A 37 -3.839 0.290 2.468 1.00 1.00 C ATOM 540 O TYR A 37 -5.065 0.378 2.411 1.00 1.00 O ATOM 541 CB TYR A 37 -3.770 2.561 3.495 1.00 1.00 C ATOM 542 CG TYR A 37 -2.862 3.380 4.374 1.00 1.00 C ATOM 543 CD1 TYR A 37 -1.729 4.043 3.876 1.00 1.00 C ATOM 544 CD2 TYR A 37 -3.155 3.486 5.746 1.00 1.00 C ATOM 545 CE1 TYR A 37 -0.896 4.777 4.732 1.00 1.00 C ATOM 546 CE2 TYR A 37 -2.308 4.188 6.610 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.187 4.841 6.096 1.00 1.00 C ATOM 548 OH TYR A 37 -0.347 5.564 6.959 1.00 1.00 O ATOM 0 H TYR A 37 -3.822 2.398 0.829 1.00 1.00 H new ATOM 0 HA TYR A 37 -2.017 1.357 2.912 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.380 3.235 2.894 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -4.452 1.992 4.127 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -1.497 3.987 2.823 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -4.046 3.019 6.138 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -0.032 5.291 4.338 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -2.520 4.224 7.668 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.692 5.508 7.874 1.00 1.00 H new ATOM 558 N PRO A 38 -3.287 -0.907 2.505 1.00 1.00 N ATOM 559 CA PRO A 38 -3.993 -2.078 3.029 1.00 1.00 C ATOM 560 C PRO A 38 -3.980 -2.060 4.555 1.00 1.00 C ATOM 561 O PRO A 38 -3.410 -2.940 5.190 1.00 1.00 O ATOM 562 CB PRO A 38 -3.167 -3.232 2.441 1.00 1.00 C ATOM 563 CG PRO A 38 -1.729 -2.697 2.419 1.00 1.00 C ATOM 564 CD PRO A 38 -1.909 -1.207 2.118 1.00 1.00 C ATOM 0 HA PRO A 38 -5.048 -2.140 2.763 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -3.248 -4.131 3.053 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -3.509 -3.496 1.440 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -1.226 -2.856 3.373 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -1.128 -3.191 1.656 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -1.200 -0.602 2.683 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -1.740 -0.994 1.062 1.00 1.00 H new ATOM 572 N HIS A 39 -4.584 -1.023 5.135 1.00 1.00 N ATOM 573 CA HIS A 39 -4.442 -0.612 6.507 1.00 1.00 C ATOM 574 C HIS A 39 -5.600 0.354 6.792 1.00 1.00 C ATOM 575 O HIS A 39 -6.224 0.267 7.882 1.00 1.00 O ATOM 576 CB HIS A 39 -3.085 0.114 6.628 1.00 1.00 C ATOM 577 CG HIS A 39 -2.752 0.823 7.921 1.00 1.00 C ATOM 578 ND1 HIS A 39 -3.665 1.121 8.908 1.00 1.00 N ATOM 579 CD2 HIS A 39 -1.607 1.466 8.281 1.00 1.00 C ATOM 580 CE1 HIS A 39 -3.043 1.915 9.808 1.00 1.00 C ATOM 581 NE2 HIS A 39 -1.796 2.169 9.459 1.00 1.00 N ATOM 582 OXT HIS A 39 -5.918 1.200 5.913 1.00 1.00 O ATOM 0 H HIS A 39 -5.222 -0.419 4.616 1.00 1.00 H new ATOM 0 HA HIS A 39 -4.468 -1.444 7.211 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -2.300 -0.619 6.442 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -3.031 0.849 5.825 1.00 1.00 H new ATOM 0 HD1 HIS A 39 -4.633 0.801 8.952 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -0.681 1.432 7.726 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -3.510 2.295 10.704 1.00 1.00 H new TER 590 HIS A 39