USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=16 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= -0.283 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.63 K(o=-1.6,f=-0.9) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= -0.514 (180deg=-1.08) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= -1.4 (180deg=-2.67!) USER MOD Single : A 20 THR OG1 : rot 85:sc= 0.933 USER MOD Single : A 21 THR OG1 : rot -88:sc= 0.504 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -176:sc= 0.317 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -2.24 K(o=-2.2,f=-3.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.479 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 -9.706 10.366 -0.664 1.00 0.00 N ATOM 43 CA CYS A 4 -9.022 9.668 -1.747 1.00 0.00 C ATOM 44 C CYS A 4 -7.761 8.978 -1.238 1.00 0.00 C ATOM 45 O CYS A 4 -7.383 7.913 -1.726 1.00 0.00 O ATOM 46 CB CYS A 4 -8.664 10.647 -2.867 1.00 0.00 C ATOM 47 SG CYS A 4 -9.892 10.721 -4.210 1.00 0.00 S ATOM 0 HA CYS A 4 -9.698 8.908 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.547 11.643 -2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.699 10.365 -3.287 1.00 0.00 H new ATOM 52 N THR A 5 -7.112 9.593 -0.254 1.00 0.00 N ATOM 53 CA THR A 5 -5.891 9.040 0.322 1.00 0.00 C ATOM 54 C THR A 5 -4.776 8.990 -0.718 1.00 0.00 C ATOM 55 O THR A 5 -4.995 8.584 -1.859 1.00 0.00 O ATOM 56 CB THR A 5 -6.151 7.639 0.878 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.526 7.460 1.163 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.376 7.345 2.144 1.00 0.00 C ATOM 0 H THR A 5 -7.412 10.475 0.161 1.00 0.00 H new ATOM 0 HA THR A 5 -5.575 9.691 1.137 1.00 0.00 H new ATOM 0 HB THR A 5 -5.817 6.952 0.100 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.672 6.557 1.516 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.606 6.336 2.485 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.308 7.426 1.944 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.655 8.062 2.916 1.00 0.00 H new ATOM 66 N THR A 6 -3.579 9.405 -0.316 1.00 0.00 N ATOM 67 CA THR A 6 -2.430 9.407 -1.213 1.00 0.00 C ATOM 68 C THR A 6 -1.242 8.693 -0.577 1.00 0.00 C ATOM 69 O THR A 6 -0.972 8.855 0.613 1.00 0.00 O ATOM 70 CB THR A 6 -2.043 10.841 -1.577 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.321 11.723 -0.503 1.00 0.00 O ATOM 72 CG2 THR A 6 -2.765 11.365 -2.799 1.00 0.00 C ATOM 0 H THR A 6 -3.380 9.744 0.625 1.00 0.00 H new ATOM 0 HA THR A 6 -2.709 8.872 -2.121 1.00 0.00 H new ATOM 0 HB THR A 6 -0.975 10.805 -1.794 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.065 12.635 -0.754 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.444 12.387 -3.001 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.532 10.735 -3.657 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.840 11.351 -2.620 1.00 0.00 H new ATOM 80 N GLY A 7 -0.536 7.902 -1.378 1.00 0.00 N ATOM 81 CA GLY A 7 0.615 7.175 -0.874 1.00 0.00 C ATOM 82 C GLY A 7 0.953 5.962 -1.721 1.00 0.00 C ATOM 83 O GLY A 7 0.462 5.830 -2.842 1.00 0.00 O ATOM 0 H GLY A 7 -0.740 7.751 -2.366 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.476 7.842 -0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.419 6.856 0.150 1.00 0.00 H new ATOM 87 N PRO A 8 1.796 5.051 -1.207 1.00 0.00 N ATOM 88 CA PRO A 8 2.194 3.842 -1.935 1.00 0.00 C ATOM 89 C PRO A 8 1.061 2.827 -2.044 1.00 0.00 C ATOM 90 O PRO A 8 1.031 2.013 -2.968 1.00 0.00 O ATOM 91 CB PRO A 8 3.336 3.278 -1.087 1.00 0.00 C ATOM 92 CG PRO A 8 3.065 3.776 0.290 1.00 0.00 C ATOM 93 CD PRO A 8 2.430 5.129 0.124 1.00 0.00 C ATOM 0 HA PRO A 8 2.476 4.062 -2.965 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.352 2.189 -1.118 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.305 3.621 -1.449 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.402 3.097 0.827 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.986 3.846 0.868 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.698 5.327 0.906 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.170 5.928 0.170 1.00 0.00 H new ATOM 101 N CYS A 9 0.131 2.877 -1.096 1.00 0.00 N ATOM 102 CA CYS A 9 -1.002 1.957 -1.089 1.00 0.00 C ATOM 103 C CYS A 9 -2.240 2.607 -1.701 1.00 0.00 C ATOM 104 O CYS A 9 -3.369 2.280 -1.336 1.00 0.00 O ATOM 105 CB CYS A 9 -1.304 1.498 0.339 1.00 0.00 C ATOM 106 SG CYS A 9 -0.487 -0.063 0.805 1.00 0.00 S ATOM 0 H CYS A 9 0.139 3.543 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.736 1.090 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.995 2.279 1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.382 1.380 0.451 1.00 0.00 H new ATOM 111 N CYS A 10 -2.020 3.527 -2.635 1.00 0.00 N ATOM 112 CA CYS A 10 -3.118 4.220 -3.300 1.00 0.00 C ATOM 113 C CYS A 10 -3.018 4.059 -4.814 1.00 0.00 C ATOM 114 O CYS A 10 -1.926 4.103 -5.381 1.00 0.00 O ATOM 115 CB CYS A 10 -3.112 5.704 -2.931 1.00 0.00 C ATOM 116 SG CYS A 10 -3.680 6.049 -1.234 1.00 0.00 S ATOM 0 H CYS A 10 -1.091 3.810 -2.948 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.055 3.776 -2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.101 6.093 -3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.747 6.245 -3.633 1.00 0.00 H new ATOM 121 N ARG A 11 -4.161 3.868 -5.464 1.00 0.00 N ATOM 122 CA ARG A 11 -4.194 3.696 -6.912 1.00 0.00 C ATOM 123 C ARG A 11 -4.216 5.048 -7.626 1.00 0.00 C ATOM 124 O ARG A 11 -3.165 5.599 -7.955 1.00 0.00 O ATOM 125 CB ARG A 11 -5.407 2.854 -7.320 1.00 0.00 C ATOM 126 CG ARG A 11 -5.104 1.369 -7.439 1.00 0.00 C ATOM 127 CD ARG A 11 -6.288 0.522 -7.003 1.00 0.00 C ATOM 128 NE ARG A 11 -6.223 -0.832 -7.547 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.462 -1.131 -8.822 1.00 0.00 C ATOM 130 NH1 ARG A 11 -6.782 -0.176 -9.686 1.00 0.00 N ATOM 131 NH2 ARG A 11 -6.381 -2.389 -9.234 1.00 0.00 N ATOM 0 H ARG A 11 -5.075 3.828 -5.013 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.287 3.172 -7.212 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.201 2.997 -6.587 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.786 3.217 -8.275 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.845 1.131 -8.471 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.235 1.124 -6.828 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.318 0.474 -5.914 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.213 0.999 -7.327 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.980 -1.593 -6.913 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.846 0.793 -9.374 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.964 -0.411 -10.662 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.136 -3.127 -8.574 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.564 -2.619 -10.211 1.00 0.00 H new ATOM 145 N GLN A 12 -5.412 5.578 -7.866 1.00 0.00 N ATOM 146 CA GLN A 12 -5.556 6.862 -8.542 1.00 0.00 C ATOM 147 C GLN A 12 -6.262 7.880 -7.650 1.00 0.00 C ATOM 148 O GLN A 12 -6.131 9.087 -7.850 1.00 0.00 O ATOM 149 CB GLN A 12 -6.334 6.688 -9.848 1.00 0.00 C ATOM 150 CG GLN A 12 -6.148 7.838 -10.824 1.00 0.00 C ATOM 151 CD GLN A 12 -7.130 8.968 -10.586 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.337 8.804 -10.759 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.614 10.125 -10.188 1.00 0.00 N ATOM 0 H GLN A 12 -6.294 5.138 -7.603 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.557 7.237 -8.765 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.020 5.761 -10.328 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.395 6.585 -9.619 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.131 8.221 -10.739 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.265 7.468 -11.843 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.607 10.216 -10.057 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.225 10.923 -10.013 1.00 0.00 H new ATOM 162 N CYS A 13 -7.012 7.388 -6.667 1.00 0.00 N ATOM 163 CA CYS A 13 -7.738 8.261 -5.750 1.00 0.00 C ATOM 164 C CYS A 13 -8.528 7.446 -4.730 1.00 0.00 C ATOM 165 O CYS A 13 -9.645 7.810 -4.362 1.00 0.00 O ATOM 166 CB CYS A 13 -8.684 9.180 -6.528 1.00 0.00 C ATOM 167 SG CYS A 13 -8.761 10.884 -5.888 1.00 0.00 S ATOM 0 H CYS A 13 -7.132 6.392 -6.486 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.009 8.869 -5.215 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.368 9.209 -7.571 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.686 8.751 -6.510 1.00 0.00 H new ATOM 172 N LYS A 14 -7.942 6.343 -4.276 1.00 0.00 N ATOM 173 CA LYS A 14 -8.595 5.480 -3.300 1.00 0.00 C ATOM 174 C LYS A 14 -7.607 4.477 -2.712 1.00 0.00 C ATOM 175 O LYS A 14 -6.681 4.033 -3.390 1.00 0.00 O ATOM 176 CB LYS A 14 -9.768 4.740 -3.945 1.00 0.00 C ATOM 177 CG LYS A 14 -11.082 5.498 -3.868 1.00 0.00 C ATOM 178 CD LYS A 14 -12.267 4.551 -3.765 1.00 0.00 C ATOM 179 CE LYS A 14 -12.796 4.170 -5.138 1.00 0.00 C ATOM 180 NZ LYS A 14 -11.704 3.745 -6.056 1.00 0.00 N ATOM 0 H LYS A 14 -7.017 6.026 -4.568 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.971 6.108 -2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.532 4.544 -4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.888 3.772 -3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.070 6.162 -3.004 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.193 6.126 -4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.970 3.652 -3.226 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.061 5.022 -3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.520 3.362 -5.036 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.325 5.019 -5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.114 3.289 -6.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.153 4.577 -6.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.081 3.072 -5.566 1.00 0.00 H new ATOM 194 N LEU A 15 -7.813 4.124 -1.448 1.00 0.00 N ATOM 195 CA LEU A 15 -6.943 3.173 -0.768 1.00 0.00 C ATOM 196 C LEU A 15 -6.919 1.837 -1.503 1.00 0.00 C ATOM 197 O LEU A 15 -7.948 1.176 -1.644 1.00 0.00 O ATOM 198 CB LEU A 15 -7.406 2.970 0.677 1.00 0.00 C ATOM 199 CG LEU A 15 -6.301 3.065 1.731 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.824 3.730 2.994 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.745 1.684 2.044 1.00 0.00 C ATOM 0 H LEU A 15 -8.576 4.483 -0.874 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.932 3.580 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.170 3.713 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.880 1.992 0.757 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.494 3.678 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.024 3.789 3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.174 4.735 2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.649 3.144 3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.960 1.770 2.795 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.544 1.048 2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.332 1.244 1.136 1.00 0.00 H new ATOM 213 N LYS A 16 -5.738 1.445 -1.971 1.00 0.00 N ATOM 214 CA LYS A 16 -5.579 0.188 -2.694 1.00 0.00 C ATOM 215 C LYS A 16 -6.065 -0.990 -1.853 1.00 0.00 C ATOM 216 O LYS A 16 -6.090 -0.918 -0.624 1.00 0.00 O ATOM 217 CB LYS A 16 -4.115 -0.018 -3.084 1.00 0.00 C ATOM 218 CG LYS A 16 -3.663 0.861 -4.239 1.00 0.00 C ATOM 219 CD LYS A 16 -2.656 0.145 -5.123 1.00 0.00 C ATOM 220 CE LYS A 16 -1.366 -0.149 -4.374 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.243 -0.461 -5.301 1.00 0.00 N ATOM 0 H LYS A 16 -4.877 1.980 -1.862 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.185 0.239 -3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.485 0.183 -2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.963 -1.063 -3.353 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.528 1.154 -4.834 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.219 1.777 -3.849 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.088 -0.788 -5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.438 0.757 -5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.100 0.710 -3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.523 -0.989 -3.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.445 -1.074 -4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.612 -0.949 -6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.223 0.422 -5.591 1.00 0.00 H new ATOM 235 N PRO A 17 -6.460 -2.096 -2.507 1.00 0.00 N ATOM 236 CA PRO A 17 -6.947 -3.293 -1.812 1.00 0.00 C ATOM 237 C PRO A 17 -5.843 -4.001 -1.035 1.00 0.00 C ATOM 238 O PRO A 17 -4.687 -4.021 -1.457 1.00 0.00 O ATOM 239 CB PRO A 17 -7.456 -4.183 -2.948 1.00 0.00 C ATOM 240 CG PRO A 17 -6.694 -3.742 -4.149 1.00 0.00 C ATOM 241 CD PRO A 17 -6.462 -2.267 -3.972 1.00 0.00 C ATOM 0 HA PRO A 17 -7.707 -3.051 -1.070 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.280 -5.237 -2.733 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.529 -4.062 -3.094 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.749 -4.279 -4.231 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.254 -3.942 -5.062 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.517 -1.953 -4.415 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.247 -1.677 -4.445 1.00 0.00 H new ATOM 249 N ALA A 18 -6.209 -4.582 0.103 1.00 0.00 N ATOM 250 CA ALA A 18 -5.252 -5.293 0.942 1.00 0.00 C ATOM 251 C ALA A 18 -4.567 -6.413 0.166 1.00 0.00 C ATOM 252 O ALA A 18 -5.226 -7.300 -0.376 1.00 0.00 O ATOM 253 CB ALA A 18 -5.945 -5.852 2.176 1.00 0.00 C ATOM 0 H ALA A 18 -7.162 -4.574 0.465 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.487 -4.584 1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.218 -6.380 2.793 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.382 -5.035 2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.731 -6.542 1.870 1.00 0.00 H new ATOM 259 N GLY A 19 -3.239 -6.365 0.116 1.00 0.00 N ATOM 260 CA GLY A 19 -2.486 -7.380 -0.598 1.00 0.00 C ATOM 261 C GLY A 19 -1.560 -6.788 -1.642 1.00 0.00 C ATOM 262 O GLY A 19 -0.550 -7.394 -2.000 1.00 0.00 O ATOM 0 H GLY A 19 -2.671 -5.641 0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.901 -7.962 0.114 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.179 -8.070 -1.080 1.00 0.00 H new ATOM 266 N THR A 20 -1.903 -5.601 -2.132 1.00 0.00 N ATOM 267 CA THR A 20 -1.095 -4.927 -3.140 1.00 0.00 C ATOM 268 C THR A 20 0.252 -4.504 -2.563 1.00 0.00 C ATOM 269 O THR A 20 0.313 -3.742 -1.598 1.00 0.00 O ATOM 270 CB THR A 20 -1.836 -3.704 -3.684 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.212 -3.991 -3.862 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.294 -3.215 -5.009 1.00 0.00 C ATOM 0 H THR A 20 -2.736 -5.086 -1.847 1.00 0.00 H new ATOM 0 HA THR A 20 -0.917 -5.628 -3.956 1.00 0.00 H new ATOM 0 HB THR A 20 -1.688 -2.922 -2.940 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.688 -3.847 -3.018 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.865 -2.346 -5.337 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.246 -2.938 -4.894 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.380 -4.008 -5.752 1.00 0.00 H new ATOM 280 N THR A 21 1.329 -5.004 -3.159 1.00 0.00 N ATOM 281 CA THR A 21 2.675 -4.677 -2.701 1.00 0.00 C ATOM 282 C THR A 21 3.116 -3.317 -3.234 1.00 0.00 C ATOM 283 O THR A 21 2.842 -2.971 -4.383 1.00 0.00 O ATOM 284 CB THR A 21 3.666 -5.760 -3.140 1.00 0.00 C ATOM 285 OG1 THR A 21 3.020 -6.748 -3.924 1.00 0.00 O ATOM 286 CG2 THR A 21 4.334 -6.462 -1.978 1.00 0.00 C ATOM 0 H THR A 21 1.297 -5.636 -3.959 1.00 0.00 H new ATOM 0 HA THR A 21 2.660 -4.632 -1.612 1.00 0.00 H new ATOM 0 HB THR A 21 4.428 -5.236 -3.718 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.656 -7.444 -3.338 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.023 -7.217 -2.356 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.884 -5.735 -1.381 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.576 -6.941 -1.358 1.00 0.00 H new ATOM 294 N CYS A 22 3.799 -2.551 -2.391 1.00 0.00 N ATOM 295 CA CYS A 22 4.278 -1.229 -2.776 1.00 0.00 C ATOM 296 C CYS A 22 5.780 -1.249 -3.042 1.00 0.00 C ATOM 297 O CYS A 22 6.258 -0.653 -4.006 1.00 0.00 O ATOM 298 CB CYS A 22 3.956 -0.208 -1.683 1.00 0.00 C ATOM 299 SG CYS A 22 4.555 -0.677 -0.027 1.00 0.00 S ATOM 0 H CYS A 22 4.033 -2.823 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 22 3.769 -0.940 -3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.393 0.752 -1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.876 -0.066 -1.640 1.00 0.00 H new ATOM 304 N TRP A 23 6.519 -1.940 -2.180 1.00 0.00 N ATOM 305 CA TRP A 23 7.968 -2.039 -2.321 1.00 0.00 C ATOM 306 C TRP A 23 8.390 -3.476 -2.604 1.00 0.00 C ATOM 307 O TRP A 23 7.790 -4.422 -2.094 1.00 0.00 O ATOM 308 CB TRP A 23 8.660 -1.531 -1.056 1.00 0.00 C ATOM 309 CG TRP A 23 10.087 -1.132 -1.279 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.576 -0.372 -2.303 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.211 -1.473 -0.459 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.935 -0.220 -2.170 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.348 -0.886 -1.046 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.367 -2.216 0.714 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.622 -1.020 -0.499 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.631 -2.349 1.256 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.744 -1.753 0.650 1.00 0.00 C ATOM 0 H TRP A 23 6.139 -2.440 -1.376 1.00 0.00 H new ATOM 0 HA TRP A 23 8.269 -1.419 -3.165 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.108 -0.676 -0.667 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.623 -2.308 -0.293 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.981 0.048 -3.101 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.538 0.303 -2.805 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.514 -2.678 1.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.482 -0.562 -0.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.763 -2.922 2.162 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.719 -1.874 1.099 1.00 0.00 H new ATOM 328 N ARG A 24 9.428 -3.633 -3.420 1.00 0.00 N ATOM 329 CA ARG A 24 9.932 -4.956 -3.771 1.00 0.00 C ATOM 330 C ARG A 24 11.178 -4.849 -4.643 1.00 0.00 C ATOM 331 O ARG A 24 11.085 -4.769 -5.868 1.00 0.00 O ATOM 332 CB ARG A 24 8.852 -5.759 -4.499 1.00 0.00 C ATOM 333 CG ARG A 24 9.172 -7.241 -4.616 1.00 0.00 C ATOM 334 CD ARG A 24 7.910 -8.074 -4.781 1.00 0.00 C ATOM 335 NE ARG A 24 7.801 -8.644 -6.121 1.00 0.00 N ATOM 336 CZ ARG A 24 7.377 -7.965 -7.185 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.020 -6.692 -7.069 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.309 -8.560 -8.367 1.00 0.00 N ATOM 0 H ARG A 24 9.936 -2.860 -3.850 1.00 0.00 H new ATOM 0 HA ARG A 24 10.199 -5.473 -2.849 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.905 -5.641 -3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.715 -5.345 -5.498 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.831 -7.405 -5.468 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.712 -7.569 -3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.907 -8.877 -4.044 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.037 -7.453 -4.579 1.00 0.00 H new ATOM 0 HE ARG A 24 8.065 -9.621 -6.250 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.070 -6.229 -6.161 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.696 -6.177 -7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.581 -9.538 -8.462 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.984 -8.040 -9.182 1.00 0.00 H new ATOM 352 N THR A 25 12.344 -4.849 -4.005 1.00 0.00 N ATOM 353 CA THR A 25 13.609 -4.752 -4.723 1.00 0.00 C ATOM 354 C THR A 25 14.027 -6.112 -5.273 1.00 0.00 C ATOM 355 O THR A 25 14.583 -6.207 -6.367 1.00 0.00 O ATOM 356 CB THR A 25 14.701 -4.202 -3.804 1.00 0.00 C ATOM 357 OG1 THR A 25 15.955 -4.200 -4.462 1.00 0.00 O ATOM 358 CG2 THR A 25 14.856 -4.990 -2.521 1.00 0.00 C ATOM 0 H THR A 25 12.439 -4.915 -2.992 1.00 0.00 H new ATOM 0 HA THR A 25 13.472 -4.068 -5.560 1.00 0.00 H new ATOM 0 HB THR A 25 14.385 -3.189 -3.553 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.640 -3.843 -3.859 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.647 -4.547 -1.915 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.918 -4.969 -1.966 1.00 0.00 H new ATOM 0 HG23 THR A 25 15.115 -6.022 -2.757 1.00 0.00 H new ATOM 366 N SER A 26 13.757 -7.161 -4.505 1.00 0.00 N ATOM 367 CA SER A 26 14.103 -8.518 -4.913 1.00 0.00 C ATOM 368 C SER A 26 13.651 -9.532 -3.868 1.00 0.00 C ATOM 369 O SER A 26 13.169 -10.614 -4.204 1.00 0.00 O ATOM 370 CB SER A 26 15.612 -8.638 -5.136 1.00 0.00 C ATOM 371 OG SER A 26 15.994 -9.989 -5.327 1.00 0.00 O ATOM 0 H SER A 26 13.299 -7.098 -3.596 1.00 0.00 H new ATOM 0 HA SER A 26 13.586 -8.731 -5.849 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.902 -8.048 -6.006 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.143 -8.224 -4.279 1.00 0.00 H new ATOM 0 HG SER A 26 16.962 -10.038 -5.469 1.00 0.00 H new ATOM 377 N VAL A 27 13.813 -9.174 -2.599 1.00 0.00 N ATOM 378 CA VAL A 27 13.423 -10.051 -1.501 1.00 0.00 C ATOM 379 C VAL A 27 12.330 -9.413 -0.649 1.00 0.00 C ATOM 380 O VAL A 27 11.422 -10.095 -0.173 1.00 0.00 O ATOM 381 CB VAL A 27 14.628 -10.398 -0.605 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.207 -9.141 0.029 1.00 0.00 C ATOM 383 CG2 VAL A 27 14.230 -11.407 0.462 1.00 0.00 C ATOM 0 H VAL A 27 14.212 -8.282 -2.305 1.00 0.00 H new ATOM 0 HA VAL A 27 13.039 -10.968 -1.948 1.00 0.00 H new ATOM 0 HB VAL A 27 15.399 -10.849 -1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.056 -9.409 0.657 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.536 -8.457 -0.754 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.444 -8.656 0.638 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.095 -11.639 1.084 1.00 0.00 H new ATOM 0 HG22 VAL A 27 13.438 -10.987 1.083 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.871 -12.319 -0.015 1.00 0.00 H new ATOM 393 N SER A 28 12.425 -8.102 -0.461 1.00 0.00 N ATOM 394 CA SER A 28 11.445 -7.371 0.334 1.00 0.00 C ATOM 395 C SER A 28 10.057 -7.465 -0.290 1.00 0.00 C ATOM 396 O SER A 28 9.921 -7.685 -1.494 1.00 0.00 O ATOM 397 CB SER A 28 11.859 -5.904 0.467 1.00 0.00 C ATOM 398 OG SER A 28 12.682 -5.707 1.604 1.00 0.00 O ATOM 0 H SER A 28 13.170 -7.523 -0.848 1.00 0.00 H new ATOM 0 HA SER A 28 11.408 -7.823 1.325 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.392 -5.591 -0.430 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.970 -5.278 0.545 1.00 0.00 H new ATOM 0 HG SER A 28 12.887 -4.753 1.698 1.00 0.00 H new ATOM 404 N SER A 29 9.029 -7.296 0.535 1.00 0.00 N ATOM 405 CA SER A 29 7.651 -7.362 0.064 1.00 0.00 C ATOM 406 C SER A 29 6.688 -6.835 1.123 1.00 0.00 C ATOM 407 O SER A 29 6.494 -7.459 2.166 1.00 0.00 O ATOM 408 CB SER A 29 7.284 -8.801 -0.304 1.00 0.00 C ATOM 409 OG SER A 29 7.890 -9.725 0.583 1.00 0.00 O ATOM 0 H SER A 29 9.125 -7.112 1.534 1.00 0.00 H new ATOM 0 HA SER A 29 7.566 -6.734 -0.823 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.201 -8.922 -0.276 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.602 -9.011 -1.325 1.00 0.00 H new ATOM 0 HG SER A 29 7.638 -10.637 0.327 1.00 0.00 H new ATOM 415 N HIS A 30 6.088 -5.681 0.848 1.00 0.00 N ATOM 416 CA HIS A 30 5.145 -5.069 1.777 1.00 0.00 C ATOM 417 C HIS A 30 3.771 -4.915 1.134 1.00 0.00 C ATOM 418 O HIS A 30 3.512 -3.944 0.422 1.00 0.00 O ATOM 419 CB HIS A 30 5.662 -3.704 2.235 1.00 0.00 C ATOM 420 CG HIS A 30 7.069 -3.738 2.747 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.383 -3.707 4.090 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.250 -3.802 2.088 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.695 -3.749 4.234 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.244 -3.808 3.035 1.00 0.00 N ATOM 0 H HIS A 30 6.238 -5.151 -0.011 1.00 0.00 H new ATOM 0 HA HIS A 30 5.050 -5.724 2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.604 -3.004 1.401 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.008 -3.321 3.018 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.707 -3.659 4.853 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.385 -3.841 1.017 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.228 -3.737 5.173 1.00 0.00 H new ATOM 433 N TYR A 31 2.892 -5.879 1.390 1.00 0.00 N ATOM 434 CA TYR A 31 1.543 -5.851 0.836 1.00 0.00 C ATOM 435 C TYR A 31 0.685 -4.809 1.547 1.00 0.00 C ATOM 436 O TYR A 31 0.938 -4.465 2.701 1.00 0.00 O ATOM 437 CB TYR A 31 0.893 -7.230 0.953 1.00 0.00 C ATOM 438 CG TYR A 31 1.687 -8.333 0.291 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.126 -9.432 1.019 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.998 -8.276 -1.062 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.853 -10.442 0.417 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.724 -9.282 -1.671 1.00 0.00 C ATOM 443 CZ TYR A 31 3.149 -10.363 -0.927 1.00 0.00 C ATOM 444 OH TYR A 31 3.871 -11.366 -1.530 1.00 0.00 O ATOM 0 H TYR A 31 3.090 -6.689 1.977 1.00 0.00 H new ATOM 0 HA TYR A 31 1.615 -5.579 -0.217 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.761 -7.472 2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.101 -7.192 0.508 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.896 -9.498 2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.667 -7.431 -1.648 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.188 -11.289 0.997 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.957 -9.222 -2.724 1.00 0.00 H new ATOM 0 HH TYR A 31 3.992 -11.157 -2.480 1.00 0.00 H new ATOM 454 N CYS A 32 -0.330 -4.311 0.849 1.00 0.00 N ATOM 455 CA CYS A 32 -1.226 -3.309 1.414 1.00 0.00 C ATOM 456 C CYS A 32 -2.176 -3.940 2.426 1.00 0.00 C ATOM 457 O CYS A 32 -2.574 -5.096 2.282 1.00 0.00 O ATOM 458 CB CYS A 32 -2.027 -2.627 0.303 1.00 0.00 C ATOM 459 SG CYS A 32 -1.089 -1.370 -0.625 1.00 0.00 S ATOM 0 H CYS A 32 -0.553 -4.585 -0.108 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.620 -2.562 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.383 -3.387 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.908 -2.158 0.740 1.00 0.00 H new ATOM 464 N THR A 33 -2.537 -3.173 3.449 1.00 0.00 N ATOM 465 CA THR A 33 -3.442 -3.658 4.484 1.00 0.00 C ATOM 466 C THR A 33 -4.893 -3.302 4.163 1.00 0.00 C ATOM 467 O THR A 33 -5.788 -3.522 4.979 1.00 0.00 O ATOM 468 CB THR A 33 -3.051 -3.075 5.843 1.00 0.00 C ATOM 469 OG1 THR A 33 -2.859 -1.674 5.752 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.783 -3.676 6.408 1.00 0.00 C ATOM 0 H THR A 33 -2.217 -2.214 3.583 1.00 0.00 H new ATOM 0 HA THR A 33 -3.358 -4.744 4.520 1.00 0.00 H new ATOM 0 HB THR A 33 -3.878 -3.317 6.510 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.611 -1.320 6.632 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.562 -3.219 7.373 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.916 -4.750 6.537 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.956 -3.493 5.722 1.00 0.00 H new ATOM 478 N GLY A 34 -5.123 -2.754 2.971 1.00 0.00 N ATOM 479 CA GLY A 34 -6.469 -2.382 2.570 1.00 0.00 C ATOM 480 C GLY A 34 -7.170 -1.515 3.599 1.00 0.00 C ATOM 481 O GLY A 34 -8.397 -1.527 3.697 1.00 0.00 O ATOM 0 H GLY A 34 -4.401 -2.561 2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.426 -1.848 1.621 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.056 -3.285 2.402 1.00 0.00 H new ATOM 485 N ARG A 35 -6.391 -0.761 4.368 1.00 0.00 N ATOM 486 CA ARG A 35 -6.949 0.114 5.394 1.00 0.00 C ATOM 487 C ARG A 35 -6.261 1.474 5.390 1.00 0.00 C ATOM 488 O ARG A 35 -6.916 2.514 5.454 1.00 0.00 O ATOM 489 CB ARG A 35 -6.817 -0.533 6.774 1.00 0.00 C ATOM 490 CG ARG A 35 -5.432 -1.090 7.055 1.00 0.00 C ATOM 491 CD ARG A 35 -5.373 -1.783 8.407 1.00 0.00 C ATOM 492 NE ARG A 35 -6.185 -2.997 8.436 1.00 0.00 N ATOM 493 CZ ARG A 35 -6.381 -3.733 9.528 1.00 0.00 C ATOM 494 NH1 ARG A 35 -5.826 -3.381 10.681 1.00 0.00 N ATOM 495 NH2 ARG A 35 -7.133 -4.823 9.467 1.00 0.00 N ATOM 0 H ARG A 35 -5.373 -0.738 4.301 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.005 0.263 5.169 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.064 0.205 7.537 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.547 -1.338 6.860 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.157 -1.796 6.271 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.701 -0.282 7.027 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.338 -2.033 8.641 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.718 -1.098 9.181 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.628 -3.299 7.568 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.246 -2.543 10.733 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.979 -3.948 11.515 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.562 -5.098 8.583 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.283 -5.387 10.304 1.00 0.00 H new ATOM 509 N SER A 36 -4.936 1.457 5.315 1.00 0.00 N ATOM 510 CA SER A 36 -4.154 2.688 5.304 1.00 0.00 C ATOM 511 C SER A 36 -3.270 2.760 4.063 1.00 0.00 C ATOM 512 O SER A 36 -2.697 1.757 3.637 1.00 0.00 O ATOM 513 CB SER A 36 -3.292 2.780 6.564 1.00 0.00 C ATOM 514 OG SER A 36 -3.970 3.475 7.597 1.00 0.00 O ATOM 0 H SER A 36 -4.380 0.604 5.261 1.00 0.00 H new ATOM 0 HA SER A 36 -4.847 3.529 5.284 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.033 1.778 6.905 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.357 3.289 6.332 1.00 0.00 H new ATOM 0 HG SER A 36 -3.398 3.519 8.392 1.00 0.00 H new ATOM 520 N CYS A 37 -3.163 3.954 3.488 1.00 0.00 N ATOM 521 CA CYS A 37 -2.346 4.157 2.296 1.00 0.00 C ATOM 522 C CYS A 37 -0.859 4.193 2.643 1.00 0.00 C ATOM 523 O CYS A 37 -0.006 4.112 1.759 1.00 0.00 O ATOM 524 CB CYS A 37 -2.748 5.454 1.592 1.00 0.00 C ATOM 525 SG CYS A 37 -2.059 5.631 -0.086 1.00 0.00 S ATOM 0 H CYS A 37 -3.631 4.794 3.827 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.519 3.315 1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.835 5.502 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.424 6.300 2.198 1.00 0.00 H new ATOM 530 N GLU A 38 -0.551 4.316 3.932 1.00 0.00 N ATOM 531 CA GLU A 38 0.835 4.361 4.384 1.00 0.00 C ATOM 532 C GLU A 38 1.400 2.953 4.541 1.00 0.00 C ATOM 533 O GLU A 38 1.113 2.264 5.519 1.00 0.00 O ATOM 534 CB GLU A 38 0.936 5.115 5.711 1.00 0.00 C ATOM 535 CG GLU A 38 0.767 6.619 5.570 1.00 0.00 C ATOM 536 CD GLU A 38 0.556 7.309 6.904 1.00 0.00 C ATOM 537 OE1 GLU A 38 -0.316 8.200 6.980 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.263 6.958 7.872 1.00 0.00 O ATOM 0 H GLU A 38 -1.242 4.386 4.679 1.00 0.00 H new ATOM 0 HA GLU A 38 1.421 4.887 3.630 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.176 4.735 6.394 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.905 4.908 6.164 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.649 7.036 5.085 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.083 6.826 4.919 1.00 0.00 H new ATOM 545 N CYS A 39 2.205 2.531 3.570 1.00 0.00 N ATOM 546 CA CYS A 39 2.810 1.205 3.601 1.00 0.00 C ATOM 547 C CYS A 39 3.657 1.020 4.859 1.00 0.00 C ATOM 548 O CYS A 39 4.238 1.976 5.372 1.00 0.00 O ATOM 549 CB CYS A 39 3.669 0.985 2.353 1.00 0.00 C ATOM 550 SG CYS A 39 2.990 -0.246 1.192 1.00 0.00 S ATOM 0 H CYS A 39 2.453 3.089 2.753 1.00 0.00 H new ATOM 0 HA CYS A 39 2.008 0.467 3.616 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.785 1.935 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.665 0.667 2.662 1.00 0.00 H new ATOM 555 N PRO A 40 3.737 -0.219 5.374 1.00 0.00 N ATOM 556 CA PRO A 40 4.517 -0.525 6.578 1.00 0.00 C ATOM 557 C PRO A 40 6.020 -0.437 6.332 1.00 0.00 C ATOM 558 O PRO A 40 6.462 -0.184 5.211 1.00 0.00 O ATOM 559 CB PRO A 40 4.112 -1.963 6.908 1.00 0.00 C ATOM 560 CG PRO A 40 3.692 -2.546 5.604 1.00 0.00 C ATOM 561 CD PRO A 40 3.075 -1.418 4.825 1.00 0.00 C ATOM 0 HA PRO A 40 4.319 0.183 7.383 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.943 -2.519 7.341 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.299 -1.989 7.634 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.545 -2.967 5.072 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.977 -3.356 5.751 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.256 -1.522 3.755 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.994 -1.379 4.963 1.00 0.00 H new ATOM 569 N SER A 41 6.800 -0.648 7.387 1.00 0.00 N ATOM 570 CA SER A 41 8.253 -0.594 7.285 1.00 0.00 C ATOM 571 C SER A 41 8.855 -1.995 7.324 1.00 0.00 C ATOM 572 O SER A 41 9.896 -2.251 6.719 1.00 0.00 O ATOM 573 CB SER A 41 8.833 0.254 8.419 1.00 0.00 C ATOM 574 OG SER A 41 10.250 0.232 8.401 1.00 0.00 O ATOM 0 H SER A 41 6.450 -0.858 8.322 1.00 0.00 H new ATOM 0 HA SER A 41 8.508 -0.136 6.329 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.481 1.281 8.325 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.473 -0.120 9.377 1.00 0.00 H new ATOM 0 HG SER A 41 10.595 0.783 9.135 1.00 0.00 H new ATOM 580 N TYR A 42 8.193 -2.898 8.041 1.00 0.00 N ATOM 581 CA TYR A 42 8.663 -4.273 8.158 1.00 0.00 C ATOM 582 C TYR A 42 8.182 -5.116 6.979 1.00 0.00 C ATOM 583 O TYR A 42 7.120 -4.857 6.413 1.00 0.00 O ATOM 584 CB TYR A 42 8.178 -4.890 9.472 1.00 0.00 C ATOM 585 CG TYR A 42 6.696 -4.711 9.716 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.221 -3.646 10.471 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.773 -5.607 9.191 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.868 -3.479 10.697 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.419 -5.447 9.412 1.00 0.00 C ATOM 590 CZ TYR A 42 3.971 -4.382 10.165 1.00 0.00 C ATOM 591 OH TYR A 42 2.623 -4.219 10.387 1.00 0.00 O ATOM 0 H TYR A 42 7.330 -2.702 8.549 1.00 0.00 H new ATOM 0 HA TYR A 42 9.753 -4.259 8.151 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.411 -5.955 9.471 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.730 -4.443 10.299 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.921 -2.937 10.888 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.120 -6.442 8.601 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.515 -2.646 11.287 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.714 -6.153 8.997 1.00 0.00 H new ATOM 0 HH TYR A 42 2.129 -4.939 9.943 1.00 0.00 H new ATOM 601 N PRO A 43 8.963 -6.140 6.592 1.00 0.00 N ATOM 602 CA PRO A 43 8.612 -7.022 5.474 1.00 0.00 C ATOM 603 C PRO A 43 7.205 -7.594 5.607 1.00 0.00 C ATOM 604 O PRO A 43 6.481 -7.277 6.551 1.00 0.00 O ATOM 605 CB PRO A 43 9.653 -8.139 5.561 1.00 0.00 C ATOM 606 CG PRO A 43 10.819 -7.518 6.248 1.00 0.00 C ATOM 607 CD PRO A 43 10.246 -6.518 7.213 1.00 0.00 C ATOM 0 HA PRO A 43 8.615 -6.492 4.521 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.272 -8.992 6.122 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.925 -8.504 4.571 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.410 -8.270 6.770 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.482 -7.033 5.531 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.101 -6.952 8.202 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.902 -5.656 7.336 1.00 0.00 H new ATOM 615 N GLY A 44 6.822 -8.438 4.654 1.00 0.00 N ATOM 616 CA GLY A 44 5.503 -9.041 4.683 1.00 0.00 C ATOM 617 C GLY A 44 5.448 -10.355 3.929 1.00 0.00 C ATOM 618 O GLY A 44 4.333 -10.884 3.739 1.00 0.00 O ATOM 619 OXT GLY A 44 6.520 -10.854 3.528 1.00 0.00 O ATOM 0 H GLY A 44 7.402 -8.715 3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.206 -9.207 5.718 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.781 -8.348 4.252 1.00 0.00 H new