USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0583 USER MOD Single : A 12 GLN : amide:sc=-0.00921 X(o=-0.0092,f=-0.0092) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -120:sc= 1.23 (180deg=0.149) USER MOD Single : A 20 THR OG1 : rot 81:sc= 1.01 USER MOD Single : A 21 THR OG1 : rot -85:sc= 0.845 USER MOD Single : A 25 THR OG1 : rot 32:sc= 0.105 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00752 USER MOD Single : A 28 SER OG : rot 180:sc= 0.314 USER MOD Single : A 29 SER OG : rot -115:sc= 0.307 USER MOD Single : A 30 HIS : no HD1:sc= -0.27 X(o=-0.27,f=-0.12) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -35:sc= 1.08 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -9.359 11.116 0.353 1.00 0.00 N ATOM 43 CA CYS A 4 -9.423 10.040 -0.635 1.00 0.00 C ATOM 44 C CYS A 4 -8.330 8.996 -0.403 1.00 0.00 C ATOM 45 O CYS A 4 -8.127 8.108 -1.231 1.00 0.00 O ATOM 46 CB CYS A 4 -9.300 10.610 -2.048 1.00 0.00 C ATOM 47 SG CYS A 4 -10.898 10.907 -2.872 1.00 0.00 S ATOM 0 HA CYS A 4 -10.390 9.549 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.747 11.548 -2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.712 9.922 -2.656 1.00 0.00 H new ATOM 52 N THR A 5 -7.630 9.103 0.723 1.00 0.00 N ATOM 53 CA THR A 5 -6.563 8.163 1.053 1.00 0.00 C ATOM 54 C THR A 5 -5.567 8.039 -0.098 1.00 0.00 C ATOM 55 O THR A 5 -5.525 7.021 -0.789 1.00 0.00 O ATOM 56 CB THR A 5 -7.151 6.790 1.385 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.468 6.918 1.891 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.339 6.024 2.408 1.00 0.00 C ATOM 0 H THR A 5 -7.782 9.830 1.422 1.00 0.00 H new ATOM 0 HA THR A 5 -6.033 8.546 1.925 1.00 0.00 H new ATOM 0 HB THR A 5 -7.141 6.236 0.446 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.828 6.030 2.096 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.810 5.060 2.598 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.330 5.866 2.027 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.292 6.594 3.336 1.00 0.00 H new ATOM 66 N THR A 6 -4.767 9.081 -0.297 1.00 0.00 N ATOM 67 CA THR A 6 -3.773 9.087 -1.364 1.00 0.00 C ATOM 68 C THR A 6 -2.466 8.458 -0.891 1.00 0.00 C ATOM 69 O THR A 6 -2.130 8.519 0.291 1.00 0.00 O ATOM 70 CB THR A 6 -3.521 10.516 -1.848 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.657 11.438 -0.781 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.462 10.948 -2.951 1.00 0.00 C ATOM 0 H THR A 6 -4.787 9.931 0.266 1.00 0.00 H new ATOM 0 HA THR A 6 -4.161 8.495 -2.193 1.00 0.00 H new ATOM 0 HB THR A 6 -2.504 10.514 -2.240 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.490 12.346 -1.110 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.229 11.971 -3.248 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.346 10.286 -3.809 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.490 10.900 -2.592 1.00 0.00 H new ATOM 80 N GLY A 7 -1.735 7.852 -1.821 1.00 0.00 N ATOM 81 CA GLY A 7 -0.476 7.219 -1.475 1.00 0.00 C ATOM 82 C GLY A 7 -0.187 5.992 -2.322 1.00 0.00 C ATOM 83 O GLY A 7 -0.835 5.775 -3.346 1.00 0.00 O ATOM 0 H GLY A 7 -1.991 7.788 -2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.334 7.939 -1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.494 6.934 -0.423 1.00 0.00 H new ATOM 87 N PRO A 8 0.795 5.168 -1.918 1.00 0.00 N ATOM 88 CA PRO A 8 1.172 3.956 -2.655 1.00 0.00 C ATOM 89 C PRO A 8 0.069 2.901 -2.655 1.00 0.00 C ATOM 90 O PRO A 8 -0.418 2.499 -3.712 1.00 0.00 O ATOM 91 CB PRO A 8 2.406 3.434 -1.903 1.00 0.00 C ATOM 92 CG PRO A 8 2.858 4.568 -1.045 1.00 0.00 C ATOM 93 CD PRO A 8 1.623 5.355 -0.719 1.00 0.00 C ATOM 0 HA PRO A 8 1.359 4.174 -3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.158 2.560 -1.300 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.190 3.130 -2.597 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.340 4.203 -0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.588 5.186 -1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.129 4.980 0.177 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.848 6.407 -0.542 1.00 0.00 H new ATOM 101 N CYS A 9 -0.315 2.448 -1.465 1.00 0.00 N ATOM 102 CA CYS A 9 -1.354 1.432 -1.331 1.00 0.00 C ATOM 103 C CYS A 9 -2.747 2.055 -1.386 1.00 0.00 C ATOM 104 O CYS A 9 -3.551 1.889 -0.469 1.00 0.00 O ATOM 105 CB CYS A 9 -1.178 0.662 -0.020 1.00 0.00 C ATOM 106 SG CYS A 9 0.350 -0.327 0.063 1.00 0.00 S ATOM 0 H CYS A 9 0.078 2.768 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.256 0.741 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.185 1.370 0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.034 0.001 0.118 1.00 0.00 H new ATOM 111 N CYS A 10 -3.027 2.768 -2.471 1.00 0.00 N ATOM 112 CA CYS A 10 -4.324 3.411 -2.647 1.00 0.00 C ATOM 113 C CYS A 10 -4.862 3.167 -4.053 1.00 0.00 C ATOM 114 O CYS A 10 -4.118 2.787 -4.957 1.00 0.00 O ATOM 115 CB CYS A 10 -4.216 4.914 -2.385 1.00 0.00 C ATOM 116 SG CYS A 10 -3.141 5.352 -0.980 1.00 0.00 S ATOM 0 H CYS A 10 -2.374 2.915 -3.241 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.017 2.975 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.838 5.402 -3.283 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.214 5.312 -2.202 1.00 0.00 H new ATOM 121 N ARG A 11 -6.161 3.387 -4.229 1.00 0.00 N ATOM 122 CA ARG A 11 -6.800 3.190 -5.525 1.00 0.00 C ATOM 123 C ARG A 11 -7.677 4.384 -5.887 1.00 0.00 C ATOM 124 O ARG A 11 -8.900 4.328 -5.766 1.00 0.00 O ATOM 125 CB ARG A 11 -7.638 1.911 -5.514 1.00 0.00 C ATOM 126 CG ARG A 11 -7.783 1.267 -6.883 1.00 0.00 C ATOM 127 CD ARG A 11 -9.077 0.477 -6.994 1.00 0.00 C ATOM 128 NE ARG A 11 -9.140 -0.302 -8.228 1.00 0.00 N ATOM 129 CZ ARG A 11 -9.352 0.229 -9.430 1.00 0.00 C ATOM 130 NH1 ARG A 11 -9.522 1.539 -9.564 1.00 0.00 N ATOM 131 NH2 ARG A 11 -9.394 -0.551 -10.501 1.00 0.00 N ATOM 0 H ARG A 11 -6.791 3.701 -3.491 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.017 3.097 -6.278 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.183 1.194 -4.831 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.629 2.139 -5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.759 2.038 -7.653 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.936 0.607 -7.067 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.168 -0.192 -6.138 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.924 1.162 -6.954 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.014 -1.312 -8.165 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.490 2.144 -8.743 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.684 1.940 -10.488 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.264 -1.558 -10.404 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.556 -0.144 -11.422 1.00 0.00 H new ATOM 145 N GLN A 12 -7.041 5.465 -6.333 1.00 0.00 N ATOM 146 CA GLN A 12 -7.760 6.677 -6.717 1.00 0.00 C ATOM 147 C GLN A 12 -8.351 7.375 -5.498 1.00 0.00 C ATOM 148 O GLN A 12 -7.956 8.489 -5.154 1.00 0.00 O ATOM 149 CB GLN A 12 -8.870 6.348 -7.719 1.00 0.00 C ATOM 150 CG GLN A 12 -9.320 7.544 -8.542 1.00 0.00 C ATOM 151 CD GLN A 12 -8.331 7.906 -9.634 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.297 7.274 -10.690 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.520 8.927 -9.383 1.00 0.00 N ATOM 0 H GLN A 12 -6.028 5.526 -6.437 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.045 7.353 -7.187 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.520 5.565 -8.392 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.727 5.945 -7.180 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -10.289 7.327 -8.992 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.459 8.402 -7.884 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.584 9.422 -8.494 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.833 9.216 -10.080 1.00 0.00 H new ATOM 162 N CYS A 13 -9.301 6.713 -4.853 1.00 0.00 N ATOM 163 CA CYS A 13 -9.955 7.268 -3.674 1.00 0.00 C ATOM 164 C CYS A 13 -10.427 6.160 -2.736 1.00 0.00 C ATOM 165 O CYS A 13 -11.430 6.311 -2.039 1.00 0.00 O ATOM 166 CB CYS A 13 -11.142 8.139 -4.088 1.00 0.00 C ATOM 167 SG CYS A 13 -11.854 9.122 -2.730 1.00 0.00 S ATOM 0 H CYS A 13 -9.637 5.789 -5.126 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.227 7.882 -3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.824 8.814 -4.882 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.920 7.500 -4.506 1.00 0.00 H new ATOM 172 N LYS A 14 -9.698 5.048 -2.723 1.00 0.00 N ATOM 173 CA LYS A 14 -10.047 3.919 -1.869 1.00 0.00 C ATOM 174 C LYS A 14 -8.827 3.048 -1.593 1.00 0.00 C ATOM 175 O LYS A 14 -7.953 2.898 -2.446 1.00 0.00 O ATOM 176 CB LYS A 14 -11.149 3.081 -2.521 1.00 0.00 C ATOM 177 CG LYS A 14 -11.860 2.150 -1.551 1.00 0.00 C ATOM 178 CD LYS A 14 -11.137 0.819 -1.426 1.00 0.00 C ATOM 179 CE LYS A 14 -12.116 -0.333 -1.269 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.830 -0.282 0.037 1.00 0.00 N ATOM 0 H LYS A 14 -8.864 4.905 -3.293 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.412 4.313 -0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.882 3.749 -2.974 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.715 2.490 -3.327 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.925 2.624 -0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.882 1.980 -1.891 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.519 0.655 -2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.466 0.847 -0.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.843 -0.305 -2.081 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.580 -1.279 -1.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.488 -1.085 0.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.139 -0.334 0.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.362 0.609 0.107 1.00 0.00 H new ATOM 194 N LEU A 15 -8.773 2.475 -0.394 1.00 0.00 N ATOM 195 CA LEU A 15 -7.659 1.617 -0.005 1.00 0.00 C ATOM 196 C LEU A 15 -7.464 0.487 -1.011 1.00 0.00 C ATOM 197 O LEU A 15 -8.410 -0.224 -1.351 1.00 0.00 O ATOM 198 CB LEU A 15 -7.898 1.041 1.394 1.00 0.00 C ATOM 199 CG LEU A 15 -6.759 1.265 2.389 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.306 1.414 3.801 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.759 0.120 2.321 1.00 0.00 C ATOM 0 H LEU A 15 -9.488 2.589 0.325 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.753 2.222 0.010 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.808 1.482 1.801 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.076 -0.031 1.304 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.244 2.187 2.121 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.481 1.573 4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.983 2.267 3.841 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.846 0.509 4.079 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.955 0.296 3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.261 -0.817 2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.343 0.059 1.315 1.00 0.00 H new ATOM 213 N LYS A 16 -6.233 0.328 -1.486 1.00 0.00 N ATOM 214 CA LYS A 16 -5.917 -0.715 -2.456 1.00 0.00 C ATOM 215 C LYS A 16 -6.284 -2.095 -1.913 1.00 0.00 C ATOM 216 O LYS A 16 -6.425 -2.278 -0.704 1.00 0.00 O ATOM 217 CB LYS A 16 -4.430 -0.671 -2.818 1.00 0.00 C ATOM 218 CG LYS A 16 -4.163 -0.192 -4.235 1.00 0.00 C ATOM 219 CD LYS A 16 -2.692 0.124 -4.449 1.00 0.00 C ATOM 220 CE LYS A 16 -2.418 0.561 -5.879 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.199 1.410 -5.976 1.00 0.00 N ATOM 0 H LYS A 16 -5.438 0.907 -1.215 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.507 -0.532 -3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.913 -0.014 -2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.005 -1.667 -2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.479 -0.957 -4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.760 0.697 -4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.384 0.912 -3.761 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.092 -0.755 -4.215 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.299 -0.319 -6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.277 1.114 -6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.455 2.342 -6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.783 1.529 -5.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.507 0.954 -6.604 1.00 0.00 H new ATOM 235 N PRO A 17 -6.444 -3.087 -2.806 1.00 0.00 N ATOM 236 CA PRO A 17 -6.796 -4.456 -2.411 1.00 0.00 C ATOM 237 C PRO A 17 -5.827 -5.031 -1.385 1.00 0.00 C ATOM 238 O PRO A 17 -4.634 -4.726 -1.402 1.00 0.00 O ATOM 239 CB PRO A 17 -6.711 -5.243 -3.723 1.00 0.00 C ATOM 240 CG PRO A 17 -6.899 -4.224 -4.793 1.00 0.00 C ATOM 241 CD PRO A 17 -6.293 -2.954 -4.266 1.00 0.00 C ATOM 0 HA PRO A 17 -7.776 -4.500 -1.935 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.749 -5.746 -3.821 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.480 -6.014 -3.772 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.412 -4.534 -5.717 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.956 -4.087 -5.020 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.246 -2.857 -4.555 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.811 -2.073 -4.645 1.00 0.00 H new ATOM 249 N ALA A 18 -6.348 -5.865 -0.493 1.00 0.00 N ATOM 250 CA ALA A 18 -5.530 -6.487 0.541 1.00 0.00 C ATOM 251 C ALA A 18 -4.582 -7.520 -0.059 1.00 0.00 C ATOM 252 O ALA A 18 -4.994 -8.628 -0.403 1.00 0.00 O ATOM 253 CB ALA A 18 -6.415 -7.130 1.598 1.00 0.00 C ATOM 0 H ALA A 18 -7.334 -6.126 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.928 -5.710 1.012 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.791 -7.591 2.364 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.048 -6.369 2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.041 -7.892 1.134 1.00 0.00 H new ATOM 259 N GLY A 19 -3.312 -7.150 -0.180 1.00 0.00 N ATOM 260 CA GLY A 19 -2.325 -8.056 -0.738 1.00 0.00 C ATOM 261 C GLY A 19 -1.670 -7.506 -1.991 1.00 0.00 C ATOM 262 O GLY A 19 -1.289 -8.264 -2.884 1.00 0.00 O ATOM 0 H GLY A 19 -2.948 -6.239 0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.558 -8.257 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.802 -9.008 -0.970 1.00 0.00 H new ATOM 266 N THR A 20 -1.538 -6.185 -2.058 1.00 0.00 N ATOM 267 CA THR A 20 -0.923 -5.536 -3.210 1.00 0.00 C ATOM 268 C THR A 20 0.538 -5.203 -2.928 1.00 0.00 C ATOM 269 O THR A 20 1.012 -5.352 -1.801 1.00 0.00 O ATOM 270 CB THR A 20 -1.688 -4.261 -3.571 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.070 -4.413 -3.303 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.544 -3.868 -5.026 1.00 0.00 C ATOM 0 H THR A 20 -1.849 -5.543 -1.328 1.00 0.00 H new ATOM 0 HA THR A 20 -0.965 -6.227 -4.052 1.00 0.00 H new ATOM 0 HB THR A 20 -1.249 -3.477 -2.954 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.235 -4.273 -2.347 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.111 -2.956 -5.214 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.492 -3.695 -5.254 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.925 -4.669 -5.659 1.00 0.00 H new ATOM 280 N THR A 21 1.248 -4.753 -3.957 1.00 0.00 N ATOM 281 CA THR A 21 2.657 -4.400 -3.817 1.00 0.00 C ATOM 282 C THR A 21 2.895 -2.946 -4.213 1.00 0.00 C ATOM 283 O THR A 21 2.739 -2.576 -5.377 1.00 0.00 O ATOM 284 CB THR A 21 3.525 -5.325 -4.674 1.00 0.00 C ATOM 285 OG1 THR A 21 2.787 -6.457 -5.101 1.00 0.00 O ATOM 286 CG2 THR A 21 4.755 -5.829 -3.949 1.00 0.00 C ATOM 0 H THR A 21 0.872 -4.624 -4.896 1.00 0.00 H new ATOM 0 HA THR A 21 2.934 -4.522 -2.770 1.00 0.00 H new ATOM 0 HB THR A 21 3.842 -4.718 -5.522 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.811 -7.145 -4.404 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.327 -6.479 -4.611 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.373 -4.983 -3.649 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.452 -6.389 -3.064 1.00 0.00 H new ATOM 294 N CYS A 22 3.273 -2.127 -3.237 1.00 0.00 N ATOM 295 CA CYS A 22 3.532 -0.713 -3.485 1.00 0.00 C ATOM 296 C CYS A 22 4.994 -0.483 -3.851 1.00 0.00 C ATOM 297 O CYS A 22 5.311 0.386 -4.664 1.00 0.00 O ATOM 298 CB CYS A 22 3.164 0.118 -2.255 1.00 0.00 C ATOM 299 SG CYS A 22 4.202 -0.211 -0.795 1.00 0.00 S ATOM 0 H CYS A 22 3.407 -2.417 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 22 2.913 -0.398 -4.325 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.238 1.175 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.123 -0.076 -1.998 1.00 0.00 H new ATOM 304 N TRP A 23 5.881 -1.267 -3.247 1.00 0.00 N ATOM 305 CA TRP A 23 7.310 -1.148 -3.510 1.00 0.00 C ATOM 306 C TRP A 23 8.071 -2.339 -2.935 1.00 0.00 C ATOM 307 O TRP A 23 8.416 -2.356 -1.754 1.00 0.00 O ATOM 308 CB TRP A 23 7.853 0.153 -2.916 1.00 0.00 C ATOM 309 CG TRP A 23 9.303 0.383 -3.215 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.846 0.744 -4.415 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.397 0.267 -2.298 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.210 0.859 -4.300 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.573 0.572 -3.010 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.496 -0.064 -0.944 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.830 0.555 -2.413 1.00 0.00 C ATOM 316 CZ3 TRP A 23 11.746 -0.081 -0.352 1.00 0.00 C ATOM 317 CH2 TRP A 23 12.898 0.227 -1.086 1.00 0.00 C ATOM 0 H TRP A 23 5.635 -1.991 -2.572 1.00 0.00 H new ATOM 0 HA TRP A 23 7.455 -1.135 -4.590 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.272 0.991 -3.303 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.710 0.138 -1.835 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.285 0.914 -5.322 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.849 1.116 -5.052 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.613 -0.302 -0.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.720 0.792 -2.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.835 -0.336 0.694 1.00 0.00 H new ATOM 0 HH2 TRP A 23 13.860 0.205 -0.595 1.00 0.00 H new ATOM 328 N ARG A 24 8.328 -3.333 -3.779 1.00 0.00 N ATOM 329 CA ARG A 24 9.048 -4.528 -3.354 1.00 0.00 C ATOM 330 C ARG A 24 10.511 -4.461 -3.778 1.00 0.00 C ATOM 331 O ARG A 24 10.857 -3.783 -4.745 1.00 0.00 O ATOM 332 CB ARG A 24 8.391 -5.779 -3.941 1.00 0.00 C ATOM 333 CG ARG A 24 8.357 -5.792 -5.461 1.00 0.00 C ATOM 334 CD ARG A 24 7.767 -7.088 -5.993 1.00 0.00 C ATOM 335 NE ARG A 24 8.341 -7.462 -7.284 1.00 0.00 N ATOM 336 CZ ARG A 24 9.555 -7.988 -7.430 1.00 0.00 C ATOM 337 NH1 ARG A 24 10.325 -8.205 -6.371 1.00 0.00 N ATOM 338 NH2 ARG A 24 10.000 -8.299 -8.640 1.00 0.00 N ATOM 0 H ARG A 24 8.049 -3.335 -4.760 1.00 0.00 H new ATOM 0 HA ARG A 24 9.006 -4.580 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.928 -6.660 -3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.372 -5.856 -3.562 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.768 -4.948 -5.820 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.367 -5.664 -5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.941 -7.888 -5.273 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.687 -6.980 -6.094 1.00 0.00 H new ATOM 0 HE ARG A 24 7.779 -7.311 -8.122 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.988 -7.968 -5.438 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.254 -8.608 -6.490 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.412 -8.135 -9.457 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.930 -8.702 -8.753 1.00 0.00 H new ATOM 352 N THR A 25 11.367 -5.169 -3.048 1.00 0.00 N ATOM 353 CA THR A 25 12.793 -5.190 -3.348 1.00 0.00 C ATOM 354 C THR A 25 13.350 -6.606 -3.249 1.00 0.00 C ATOM 355 O THR A 25 12.611 -7.559 -3.000 1.00 0.00 O ATOM 356 CB THR A 25 13.550 -4.264 -2.395 1.00 0.00 C ATOM 357 OG1 THR A 25 12.914 -4.218 -1.130 1.00 0.00 O ATOM 358 CG2 THR A 25 13.663 -2.843 -2.904 1.00 0.00 C ATOM 0 H THR A 25 11.097 -5.736 -2.244 1.00 0.00 H new ATOM 0 HA THR A 25 12.928 -4.837 -4.370 1.00 0.00 H new ATOM 0 HB THR A 25 14.552 -4.686 -2.318 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.487 -5.081 -0.947 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.211 -2.240 -2.180 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.194 -2.839 -3.856 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.666 -2.426 -3.043 1.00 0.00 H new ATOM 366 N SER A 26 14.658 -6.738 -3.444 1.00 0.00 N ATOM 367 CA SER A 26 15.314 -8.038 -3.376 1.00 0.00 C ATOM 368 C SER A 26 15.590 -8.433 -1.929 1.00 0.00 C ATOM 369 O SER A 26 15.556 -9.613 -1.580 1.00 0.00 O ATOM 370 CB SER A 26 16.623 -8.015 -4.168 1.00 0.00 C ATOM 371 OG SER A 26 16.593 -7.017 -5.174 1.00 0.00 O ATOM 0 H SER A 26 15.284 -5.960 -3.650 1.00 0.00 H new ATOM 0 HA SER A 26 14.644 -8.778 -3.815 1.00 0.00 H new ATOM 0 HB2 SER A 26 17.458 -7.829 -3.492 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.793 -8.990 -4.624 1.00 0.00 H new ATOM 0 HG SER A 26 17.441 -7.021 -5.665 1.00 0.00 H new ATOM 377 N VAL A 27 15.862 -7.439 -1.091 1.00 0.00 N ATOM 378 CA VAL A 27 16.143 -7.682 0.319 1.00 0.00 C ATOM 379 C VAL A 27 14.853 -7.785 1.126 1.00 0.00 C ATOM 380 O VAL A 27 14.782 -8.522 2.110 1.00 0.00 O ATOM 381 CB VAL A 27 17.022 -6.568 0.918 1.00 0.00 C ATOM 382 CG1 VAL A 27 18.441 -6.658 0.377 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.420 -5.201 0.631 1.00 0.00 C ATOM 0 H VAL A 27 15.894 -6.457 -1.364 1.00 0.00 H new ATOM 0 HA VAL A 27 16.681 -8.628 0.375 1.00 0.00 H new ATOM 0 HB VAL A 27 17.061 -6.703 1.999 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.047 -5.863 0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.870 -7.625 0.639 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.424 -6.550 -0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.054 -4.426 1.062 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.349 -5.054 -0.447 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.425 -5.142 1.072 1.00 0.00 H new ATOM 393 N SER A 28 13.836 -7.042 0.704 1.00 0.00 N ATOM 394 CA SER A 28 12.548 -7.049 1.388 1.00 0.00 C ATOM 395 C SER A 28 11.405 -6.857 0.397 1.00 0.00 C ATOM 396 O SER A 28 11.609 -6.893 -0.817 1.00 0.00 O ATOM 397 CB SER A 28 12.506 -5.951 2.452 1.00 0.00 C ATOM 398 OG SER A 28 11.416 -6.141 3.338 1.00 0.00 O ATOM 0 H SER A 28 13.878 -6.427 -0.109 1.00 0.00 H new ATOM 0 HA SER A 28 12.427 -8.018 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.440 -5.949 3.014 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.422 -4.977 1.971 1.00 0.00 H new ATOM 0 HG SER A 28 11.412 -5.427 4.010 1.00 0.00 H new ATOM 404 N SER A 29 10.201 -6.653 0.922 1.00 0.00 N ATOM 405 CA SER A 29 9.025 -6.455 0.083 1.00 0.00 C ATOM 406 C SER A 29 7.917 -5.748 0.857 1.00 0.00 C ATOM 407 O SER A 29 7.527 -6.184 1.940 1.00 0.00 O ATOM 408 CB SER A 29 8.517 -7.798 -0.444 1.00 0.00 C ATOM 409 OG SER A 29 7.913 -7.651 -1.718 1.00 0.00 O ATOM 0 H SER A 29 10.014 -6.621 1.924 1.00 0.00 H new ATOM 0 HA SER A 29 9.313 -5.827 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.346 -8.503 -0.510 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.796 -8.218 0.257 1.00 0.00 H new ATOM 0 HG SER A 29 6.957 -7.858 -1.653 1.00 0.00 H new ATOM 415 N HIS A 30 7.414 -4.654 0.294 1.00 0.00 N ATOM 416 CA HIS A 30 6.351 -3.886 0.931 1.00 0.00 C ATOM 417 C HIS A 30 4.995 -4.221 0.318 1.00 0.00 C ATOM 418 O HIS A 30 4.657 -3.743 -0.765 1.00 0.00 O ATOM 419 CB HIS A 30 6.627 -2.387 0.800 1.00 0.00 C ATOM 420 CG HIS A 30 7.843 -1.935 1.547 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.155 -0.606 1.743 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.828 -2.643 2.149 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.279 -0.516 2.432 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.706 -1.738 2.691 1.00 0.00 N ATOM 0 H HIS A 30 7.726 -4.280 -0.602 1.00 0.00 H new ATOM 0 HA HIS A 30 6.328 -4.153 1.988 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.745 -2.138 -0.255 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.761 -1.833 1.163 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.908 -3.719 2.194 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.765 0.401 2.732 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.552 -1.972 3.210 1.00 0.00 H new ATOM 433 N TYR A 31 4.223 -5.046 1.018 1.00 0.00 N ATOM 434 CA TYR A 31 2.904 -5.446 0.542 1.00 0.00 C ATOM 435 C TYR A 31 1.805 -4.725 1.317 1.00 0.00 C ATOM 436 O TYR A 31 1.960 -4.425 2.500 1.00 0.00 O ATOM 437 CB TYR A 31 2.728 -6.959 0.674 1.00 0.00 C ATOM 438 CG TYR A 31 3.252 -7.736 -0.513 1.00 0.00 C ATOM 439 CD1 TYR A 31 4.541 -8.254 -0.514 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.457 -7.951 -1.632 1.00 0.00 C ATOM 441 CE1 TYR A 31 5.023 -8.964 -1.597 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.932 -8.661 -2.718 1.00 0.00 C ATOM 443 CZ TYR A 31 4.216 -9.165 -2.696 1.00 0.00 C ATOM 444 OH TYR A 31 4.692 -9.871 -3.776 1.00 0.00 O ATOM 0 H TYR A 31 4.488 -5.450 1.916 1.00 0.00 H new ATOM 0 HA TYR A 31 2.825 -5.169 -0.509 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.240 -7.299 1.574 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.669 -7.183 0.805 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.177 -8.099 0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.452 -7.557 -1.653 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.028 -9.360 -1.582 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.301 -8.821 -3.580 1.00 0.00 H new ATOM 0 HH TYR A 31 3.997 -9.923 -4.465 1.00 0.00 H new ATOM 454 N CYS A 32 0.694 -4.451 0.641 1.00 0.00 N ATOM 455 CA CYS A 32 -0.432 -3.767 1.265 1.00 0.00 C ATOM 456 C CYS A 32 -1.376 -4.767 1.922 1.00 0.00 C ATOM 457 O CYS A 32 -1.711 -5.796 1.336 1.00 0.00 O ATOM 458 CB CYS A 32 -1.192 -2.936 0.228 1.00 0.00 C ATOM 459 SG CYS A 32 -0.122 -2.030 -0.936 1.00 0.00 S ATOM 0 H CYS A 32 0.550 -4.692 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.040 -3.102 2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.849 -3.596 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.830 -2.222 0.749 1.00 0.00 H new ATOM 464 N THR A 33 -1.801 -4.460 3.143 1.00 0.00 N ATOM 465 CA THR A 33 -2.707 -5.335 3.878 1.00 0.00 C ATOM 466 C THR A 33 -4.160 -4.898 3.701 1.00 0.00 C ATOM 467 O THR A 33 -5.029 -5.275 4.488 1.00 0.00 O ATOM 468 CB THR A 33 -2.345 -5.343 5.363 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.300 -6.076 6.109 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.258 -3.957 5.964 1.00 0.00 C ATOM 0 H THR A 33 -1.533 -3.613 3.644 1.00 0.00 H new ATOM 0 HA THR A 33 -2.601 -6.342 3.476 1.00 0.00 H new ATOM 0 HB THR A 33 -1.361 -5.808 5.418 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.190 -5.942 5.722 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.998 -4.034 7.020 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.493 -3.382 5.443 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.221 -3.456 5.863 1.00 0.00 H new ATOM 478 N GLY A 34 -4.419 -4.103 2.666 1.00 0.00 N ATOM 479 CA GLY A 34 -5.769 -3.632 2.409 1.00 0.00 C ATOM 480 C GLY A 34 -6.409 -2.990 3.627 1.00 0.00 C ATOM 481 O GLY A 34 -7.633 -2.955 3.746 1.00 0.00 O ATOM 0 H GLY A 34 -3.718 -3.777 2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.748 -2.910 1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.385 -4.469 2.079 1.00 0.00 H new ATOM 485 N ARG A 35 -5.579 -2.483 4.534 1.00 0.00 N ATOM 486 CA ARG A 35 -6.072 -1.842 5.748 1.00 0.00 C ATOM 487 C ARG A 35 -5.675 -0.370 5.787 1.00 0.00 C ATOM 488 O ARG A 35 -6.446 0.479 6.235 1.00 0.00 O ATOM 489 CB ARG A 35 -5.531 -2.561 6.985 1.00 0.00 C ATOM 490 CG ARG A 35 -6.107 -2.040 8.291 1.00 0.00 C ATOM 491 CD ARG A 35 -7.364 -2.798 8.688 1.00 0.00 C ATOM 492 NE ARG A 35 -8.306 -1.953 9.418 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.091 -1.497 10.650 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.970 -1.802 11.292 1.00 0.00 N ATOM 495 NH2 ARG A 35 -8.999 -0.734 11.242 1.00 0.00 N ATOM 0 H ARG A 35 -4.563 -2.504 4.451 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.160 -1.906 5.746 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.749 -3.626 6.901 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.446 -2.458 7.009 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.361 -2.131 9.081 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.337 -0.979 8.191 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.848 -3.191 7.794 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.091 -3.654 9.305 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.179 -1.698 8.957 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.268 -2.389 10.841 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.811 -1.450 12.236 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.862 -0.496 10.754 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.834 -0.385 12.186 1.00 0.00 H new ATOM 509 N SER A 36 -4.469 -0.076 5.316 1.00 0.00 N ATOM 510 CA SER A 36 -3.968 1.293 5.296 1.00 0.00 C ATOM 511 C SER A 36 -3.147 1.553 4.038 1.00 0.00 C ATOM 512 O SER A 36 -2.545 0.637 3.477 1.00 0.00 O ATOM 513 CB SER A 36 -3.119 1.565 6.539 1.00 0.00 C ATOM 514 OG SER A 36 -3.928 1.666 7.698 1.00 0.00 O ATOM 0 H SER A 36 -3.819 -0.768 4.942 1.00 0.00 H new ATOM 0 HA SER A 36 -4.824 1.967 5.295 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.391 0.764 6.668 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.556 2.488 6.403 1.00 0.00 H new ATOM 0 HG SER A 36 -3.361 1.838 8.479 1.00 0.00 H new ATOM 520 N CYS A 37 -3.126 2.807 3.600 1.00 0.00 N ATOM 521 CA CYS A 37 -2.377 3.187 2.408 1.00 0.00 C ATOM 522 C CYS A 37 -0.874 3.172 2.676 1.00 0.00 C ATOM 523 O CYS A 37 -0.071 3.052 1.751 1.00 0.00 O ATOM 524 CB CYS A 37 -2.809 4.575 1.930 1.00 0.00 C ATOM 525 SG CYS A 37 -4.083 4.548 0.628 1.00 0.00 S ATOM 0 H CYS A 37 -3.619 3.577 4.052 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.593 2.457 1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.187 5.140 2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.934 5.108 1.557 1.00 0.00 H new ATOM 530 N GLU A 38 -0.499 3.294 3.946 1.00 0.00 N ATOM 531 CA GLU A 38 0.908 3.292 4.330 1.00 0.00 C ATOM 532 C GLU A 38 1.465 1.872 4.340 1.00 0.00 C ATOM 533 O GLU A 38 1.040 1.034 5.135 1.00 0.00 O ATOM 534 CB GLU A 38 1.083 3.931 5.709 1.00 0.00 C ATOM 535 CG GLU A 38 2.469 4.511 5.938 1.00 0.00 C ATOM 536 CD GLU A 38 2.865 4.513 7.402 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.660 5.547 8.071 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.379 3.480 7.879 1.00 0.00 O ATOM 0 H GLU A 38 -1.149 3.395 4.725 1.00 0.00 H new ATOM 0 HA GLU A 38 1.461 3.876 3.595 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.343 4.722 5.831 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.880 3.183 6.475 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.199 3.935 5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.500 5.531 5.556 1.00 0.00 H new ATOM 545 N CYS A 39 2.418 1.609 3.451 1.00 0.00 N ATOM 546 CA CYS A 39 3.033 0.289 3.359 1.00 0.00 C ATOM 547 C CYS A 39 3.742 -0.073 4.662 1.00 0.00 C ATOM 548 O CYS A 39 4.170 0.805 5.410 1.00 0.00 O ATOM 549 CB CYS A 39 4.025 0.243 2.195 1.00 0.00 C ATOM 550 SG CYS A 39 3.394 0.966 0.647 1.00 0.00 S ATOM 0 H CYS A 39 2.781 2.291 2.785 1.00 0.00 H new ATOM 0 HA CYS A 39 2.243 -0.440 3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.933 0.771 2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.304 -0.794 2.011 1.00 0.00 H new ATOM 555 N PRO A 40 3.876 -1.380 4.950 1.00 0.00 N ATOM 556 CA PRO A 40 4.538 -1.855 6.169 1.00 0.00 C ATOM 557 C PRO A 40 6.043 -1.610 6.144 1.00 0.00 C ATOM 558 O PRO A 40 6.660 -1.583 5.079 1.00 0.00 O ATOM 559 CB PRO A 40 4.241 -3.356 6.173 1.00 0.00 C ATOM 560 CG PRO A 40 4.027 -3.703 4.740 1.00 0.00 C ATOM 561 CD PRO A 40 3.395 -2.493 4.111 1.00 0.00 C ATOM 0 HA PRO A 40 4.180 -1.334 7.057 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.070 -3.922 6.598 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.359 -3.584 6.772 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.971 -3.948 4.253 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.382 -4.576 4.642 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.702 -2.374 3.072 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.307 -2.559 4.117 1.00 0.00 H new ATOM 569 N SER A 41 6.628 -1.431 7.323 1.00 0.00 N ATOM 570 CA SER A 41 8.061 -1.188 7.437 1.00 0.00 C ATOM 571 C SER A 41 8.805 -2.473 7.786 1.00 0.00 C ATOM 572 O SER A 41 9.790 -2.452 8.524 1.00 0.00 O ATOM 573 CB SER A 41 8.337 -0.122 8.498 1.00 0.00 C ATOM 574 OG SER A 41 7.930 -0.562 9.782 1.00 0.00 O ATOM 0 H SER A 41 6.132 -1.450 8.214 1.00 0.00 H new ATOM 0 HA SER A 41 8.421 -0.831 6.472 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.401 0.115 8.512 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.809 0.796 8.241 1.00 0.00 H new ATOM 0 HG SER A 41 8.119 0.137 10.442 1.00 0.00 H new ATOM 580 N TYR A 42 8.328 -3.592 7.249 1.00 0.00 N ATOM 581 CA TYR A 42 8.947 -4.887 7.504 1.00 0.00 C ATOM 582 C TYR A 42 8.591 -5.887 6.406 1.00 0.00 C ATOM 583 O TYR A 42 7.559 -5.757 5.748 1.00 0.00 O ATOM 584 CB TYR A 42 8.507 -5.428 8.865 1.00 0.00 C ATOM 585 CG TYR A 42 7.010 -5.392 9.076 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.343 -4.186 9.254 1.00 0.00 C ATOM 587 CD2 TYR A 42 6.264 -6.564 9.097 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.975 -4.149 9.447 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.895 -6.535 9.289 1.00 0.00 C ATOM 590 CZ TYR A 42 4.256 -5.326 9.464 1.00 0.00 C ATOM 591 OH TYR A 42 2.894 -5.293 9.655 1.00 0.00 O ATOM 0 H TYR A 42 7.515 -3.627 6.635 1.00 0.00 H new ATOM 0 HA TYR A 42 10.028 -4.749 7.508 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.855 -6.456 8.968 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.990 -4.847 9.651 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.903 -3.262 9.241 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.761 -7.513 8.961 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.472 -3.203 9.584 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.329 -7.455 9.302 1.00 0.00 H new ATOM 0 HH TYR A 42 2.539 -6.206 9.639 1.00 0.00 H new ATOM 601 N PRO A 43 9.446 -6.903 6.194 1.00 0.00 N ATOM 602 CA PRO A 43 9.216 -7.927 5.170 1.00 0.00 C ATOM 603 C PRO A 43 7.834 -8.561 5.286 1.00 0.00 C ATOM 604 O PRO A 43 7.169 -8.441 6.315 1.00 0.00 O ATOM 605 CB PRO A 43 10.305 -8.964 5.452 1.00 0.00 C ATOM 606 CG PRO A 43 11.388 -8.201 6.132 1.00 0.00 C ATOM 607 CD PRO A 43 10.700 -7.132 6.935 1.00 0.00 C ATOM 0 HA PRO A 43 9.256 -7.512 4.163 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.931 -9.769 6.085 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.663 -9.423 4.530 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.980 -8.852 6.775 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.073 -7.763 5.405 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.509 -7.458 7.958 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.302 -6.225 6.996 1.00 0.00 H new ATOM 615 N GLY A 44 7.407 -9.236 4.224 1.00 0.00 N ATOM 616 CA GLY A 44 6.107 -9.879 4.227 1.00 0.00 C ATOM 617 C GLY A 44 6.131 -11.234 4.907 1.00 0.00 C ATOM 618 O GLY A 44 5.993 -11.278 6.147 1.00 0.00 O ATOM 619 OXT GLY A 44 6.287 -12.251 4.199 1.00 0.00 O ATOM 0 H GLY A 44 7.939 -9.349 3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.388 -9.235 4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.761 -9.998 3.200 1.00 0.00 H new