USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 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 Set 1.1: A 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -1.9 K(o=-1.9,f=-4.1!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0426 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 85:sc= 0.754 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= -0.334 (180deg=-0.413) USER MOD Single : A 25 THR OG1 : rot -169:sc= 0.268 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -172:sc= -0.856 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -40:sc= 0.984 USER MOD Single : A 36 SER OG : rot 36:sc= 1.19 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 10.990 7.418 0.861 1.00 0.00 N ATOM 43 CA CYS A 4 10.199 7.143 -0.333 1.00 0.00 C ATOM 44 C CYS A 4 10.497 5.749 -0.874 1.00 0.00 C ATOM 45 O CYS A 4 11.599 5.480 -1.353 1.00 0.00 O ATOM 46 CB CYS A 4 10.481 8.192 -1.410 1.00 0.00 C ATOM 47 SG CYS A 4 9.547 9.742 -1.203 1.00 0.00 S ATOM 0 HA CYS A 4 9.145 7.189 -0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.547 8.420 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.247 7.767 -2.386 1.00 0.00 H new ATOM 52 N THR A 5 9.507 4.866 -0.796 1.00 0.00 N ATOM 53 CA THR A 5 9.662 3.499 -1.280 1.00 0.00 C ATOM 54 C THR A 5 8.793 3.255 -2.509 1.00 0.00 C ATOM 55 O THR A 5 7.876 4.025 -2.795 1.00 0.00 O ATOM 56 CB THR A 5 9.300 2.501 -0.178 1.00 0.00 C ATOM 57 OG1 THR A 5 9.417 3.101 1.100 1.00 0.00 O ATOM 58 CG2 THR A 5 10.167 1.261 -0.185 1.00 0.00 C ATOM 0 H THR A 5 8.589 5.072 -0.402 1.00 0.00 H new ATOM 0 HA THR A 5 10.705 3.356 -1.561 1.00 0.00 H new ATOM 0 HB THR A 5 8.271 2.205 -0.383 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.180 2.448 1.791 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.857 0.596 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.060 0.748 -1.141 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.209 1.545 -0.041 1.00 0.00 H new ATOM 66 N THR A 6 9.088 2.181 -3.234 1.00 0.00 N ATOM 67 CA THR A 6 8.333 1.837 -4.433 1.00 0.00 C ATOM 68 C THR A 6 7.328 0.727 -4.144 1.00 0.00 C ATOM 69 O THR A 6 7.696 -0.353 -3.682 1.00 0.00 O ATOM 70 CB THR A 6 9.282 1.404 -5.551 1.00 0.00 C ATOM 71 OG1 THR A 6 10.439 0.787 -5.016 1.00 0.00 O ATOM 72 CG2 THR A 6 9.737 2.550 -6.428 1.00 0.00 C ATOM 0 H THR A 6 9.845 1.534 -3.012 1.00 0.00 H new ATOM 0 HA THR A 6 7.785 2.723 -4.754 1.00 0.00 H new ATOM 0 HB THR A 6 8.709 0.706 -6.162 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.033 0.516 -5.747 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.408 2.173 -7.200 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.870 3.016 -6.896 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.261 3.287 -5.820 1.00 0.00 H new ATOM 80 N GLY A 7 6.057 1.001 -4.419 1.00 0.00 N ATOM 81 CA GLY A 7 5.018 0.016 -4.182 1.00 0.00 C ATOM 82 C GLY A 7 3.639 0.521 -4.565 1.00 0.00 C ATOM 83 O GLY A 7 3.453 1.719 -4.777 1.00 0.00 O ATOM 0 H GLY A 7 5.728 1.887 -4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.241 -0.887 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.020 -0.262 -3.128 1.00 0.00 H new ATOM 87 N PRO A 8 2.644 -0.378 -4.661 1.00 0.00 N ATOM 88 CA PRO A 8 1.273 -0.003 -5.023 1.00 0.00 C ATOM 89 C PRO A 8 0.723 1.114 -4.141 1.00 0.00 C ATOM 90 O PRO A 8 -0.192 1.836 -4.537 1.00 0.00 O ATOM 91 CB PRO A 8 0.480 -1.294 -4.805 1.00 0.00 C ATOM 92 CG PRO A 8 1.484 -2.385 -4.948 1.00 0.00 C ATOM 93 CD PRO A 8 2.778 -1.827 -4.424 1.00 0.00 C ATOM 0 HA PRO A 8 1.214 0.383 -6.041 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.015 -1.311 -3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.321 -1.395 -5.537 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.183 -3.268 -4.385 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.584 -2.690 -5.990 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.913 -2.051 -3.366 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.637 -2.243 -4.950 1.00 0.00 H new ATOM 101 N CYS A 9 1.284 1.249 -2.943 1.00 0.00 N ATOM 102 CA CYS A 9 0.846 2.278 -2.006 1.00 0.00 C ATOM 103 C CYS A 9 1.749 3.506 -2.080 1.00 0.00 C ATOM 104 O CYS A 9 1.923 4.221 -1.093 1.00 0.00 O ATOM 105 CB CYS A 9 0.835 1.723 -0.580 1.00 0.00 C ATOM 106 SG CYS A 9 0.032 2.816 0.638 1.00 0.00 S ATOM 0 H CYS A 9 2.042 0.660 -2.599 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.165 2.579 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.324 0.760 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.862 1.539 -0.265 1.00 0.00 H new ATOM 111 N CYS A 10 2.320 3.747 -3.256 1.00 0.00 N ATOM 112 CA CYS A 10 3.204 4.889 -3.460 1.00 0.00 C ATOM 113 C CYS A 10 3.354 5.200 -4.945 1.00 0.00 C ATOM 114 O CYS A 10 3.795 4.355 -5.724 1.00 0.00 O ATOM 115 CB CYS A 10 4.578 4.615 -2.844 1.00 0.00 C ATOM 116 SG CYS A 10 4.712 5.074 -1.086 1.00 0.00 S ATOM 0 H CYS A 10 2.186 3.166 -4.083 1.00 0.00 H new ATOM 0 HA CYS A 10 2.759 5.754 -2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.806 3.554 -2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.333 5.161 -3.409 1.00 0.00 H new ATOM 121 N ARG A 11 2.985 6.417 -5.332 1.00 0.00 N ATOM 122 CA ARG A 11 3.079 6.836 -6.725 1.00 0.00 C ATOM 123 C ARG A 11 4.539 6.988 -7.150 1.00 0.00 C ATOM 124 O ARG A 11 5.105 6.097 -7.784 1.00 0.00 O ATOM 125 CB ARG A 11 2.322 8.150 -6.938 1.00 0.00 C ATOM 126 CG ARG A 11 2.437 8.701 -8.350 1.00 0.00 C ATOM 127 CD ARG A 11 1.222 9.536 -8.723 1.00 0.00 C ATOM 128 NE ARG A 11 0.925 9.462 -10.151 1.00 0.00 N ATOM 129 CZ ARG A 11 0.525 8.353 -10.769 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.373 7.224 -10.088 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.276 8.373 -12.071 1.00 0.00 N ATOM 0 H ARG A 11 2.618 7.129 -4.701 1.00 0.00 H new ATOM 0 HA ARG A 11 2.622 6.064 -7.345 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.269 7.994 -6.703 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.699 8.894 -6.236 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.337 9.310 -8.432 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.544 7.877 -9.056 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.358 9.193 -8.155 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.396 10.575 -8.442 1.00 0.00 H new ATOM 0 HE ARG A 11 1.030 10.310 -10.708 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.563 7.203 -9.086 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.066 6.377 -10.567 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.391 9.238 -12.599 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.031 7.523 -12.545 1.00 0.00 H new ATOM 145 N GLN A 12 5.143 8.121 -6.801 1.00 0.00 N ATOM 146 CA GLN A 12 6.535 8.383 -7.151 1.00 0.00 C ATOM 147 C GLN A 12 7.358 8.788 -5.926 1.00 0.00 C ATOM 148 O GLN A 12 8.567 8.993 -6.026 1.00 0.00 O ATOM 149 CB GLN A 12 6.614 9.480 -8.214 1.00 0.00 C ATOM 150 CG GLN A 12 6.537 8.954 -9.638 1.00 0.00 C ATOM 151 CD GLN A 12 7.073 9.943 -10.654 1.00 0.00 C ATOM 152 OE1 GLN A 12 6.338 10.791 -11.160 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.362 9.838 -10.959 1.00 0.00 N ATOM 0 H GLN A 12 4.691 8.870 -6.277 1.00 0.00 H new ATOM 0 HA GLN A 12 6.955 7.459 -7.549 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.802 10.189 -8.053 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.547 10.030 -8.088 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.101 8.024 -9.709 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.501 8.717 -9.879 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.934 9.120 -10.515 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.779 10.476 -11.637 1.00 0.00 H new ATOM 162 N CYS A 13 6.702 8.903 -4.772 1.00 0.00 N ATOM 163 CA CYS A 13 7.386 9.285 -3.540 1.00 0.00 C ATOM 164 C CYS A 13 6.402 9.376 -2.378 1.00 0.00 C ATOM 165 O CYS A 13 6.719 8.995 -1.251 1.00 0.00 O ATOM 166 CB CYS A 13 8.103 10.625 -3.721 1.00 0.00 C ATOM 167 SG CYS A 13 9.770 10.683 -2.987 1.00 0.00 S ATOM 0 H CYS A 13 5.701 8.737 -4.666 1.00 0.00 H new ATOM 0 HA CYS A 13 8.123 8.515 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.179 10.843 -4.786 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.495 11.413 -3.277 1.00 0.00 H new ATOM 172 N LYS A 14 5.206 9.884 -2.660 1.00 0.00 N ATOM 173 CA LYS A 14 4.176 10.027 -1.639 1.00 0.00 C ATOM 174 C LYS A 14 3.552 8.677 -1.301 1.00 0.00 C ATOM 175 O LYS A 14 3.767 7.689 -2.002 1.00 0.00 O ATOM 176 CB LYS A 14 3.093 10.999 -2.110 1.00 0.00 C ATOM 177 CG LYS A 14 3.468 12.461 -1.931 1.00 0.00 C ATOM 178 CD LYS A 14 2.234 13.344 -1.832 1.00 0.00 C ATOM 179 CE LYS A 14 2.522 14.758 -2.309 1.00 0.00 C ATOM 180 NZ LYS A 14 1.349 15.361 -3.001 1.00 0.00 N ATOM 0 H LYS A 14 4.927 10.203 -3.588 1.00 0.00 H new ATOM 0 HA LYS A 14 4.645 10.425 -0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.883 10.813 -3.163 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.173 10.799 -1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.072 12.575 -1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.083 12.786 -2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.429 12.914 -2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.886 13.371 -0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.799 15.379 -1.457 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.376 14.746 -2.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.586 16.325 -3.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.099 14.783 -3.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.541 15.397 -2.347 1.00 0.00 H new ATOM 194 N LEU A 15 2.777 8.644 -0.222 1.00 0.00 N ATOM 195 CA LEU A 15 2.119 7.417 0.212 1.00 0.00 C ATOM 196 C LEU A 15 0.604 7.591 0.232 1.00 0.00 C ATOM 197 O LEU A 15 0.094 8.628 0.656 1.00 0.00 O ATOM 198 CB LEU A 15 2.617 7.011 1.600 1.00 0.00 C ATOM 199 CG LEU A 15 2.433 5.533 1.948 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.484 5.086 2.951 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.034 5.286 2.493 1.00 0.00 C ATOM 0 H LEU A 15 2.589 9.454 0.369 1.00 0.00 H new ATOM 0 HA LEU A 15 2.366 6.629 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.676 7.257 1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.096 7.612 2.346 1.00 0.00 H new ATOM 0 HG LEU A 15 2.557 4.946 1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.337 4.032 3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.477 5.228 2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.392 5.677 3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.919 4.230 2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.883 5.883 3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.296 5.568 1.742 1.00 0.00 H new ATOM 213 N LYS A 16 -0.110 6.569 -0.228 1.00 0.00 N ATOM 214 CA LYS A 16 -1.568 6.610 -0.263 1.00 0.00 C ATOM 215 C LYS A 16 -2.141 6.826 1.136 1.00 0.00 C ATOM 216 O LYS A 16 -1.553 6.399 2.130 1.00 0.00 O ATOM 217 CB LYS A 16 -2.122 5.314 -0.859 1.00 0.00 C ATOM 218 CG LYS A 16 -1.569 4.994 -2.238 1.00 0.00 C ATOM 219 CD LYS A 16 -2.362 5.692 -3.331 1.00 0.00 C ATOM 220 CE LYS A 16 -1.458 6.167 -4.457 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.229 6.493 -5.689 1.00 0.00 N ATOM 0 H LYS A 16 0.296 5.703 -0.581 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.867 7.448 -0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.895 4.488 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.208 5.387 -0.920 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.524 5.300 -2.293 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.594 3.916 -2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.113 5.010 -3.729 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.896 6.543 -2.908 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.905 7.048 -4.131 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.723 5.394 -4.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.576 6.813 -6.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.737 5.646 -6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.913 7.248 -5.481 1.00 0.00 H new ATOM 235 N PRO A 17 -3.304 7.495 1.232 1.00 0.00 N ATOM 236 CA PRO A 17 -3.955 7.766 2.518 1.00 0.00 C ATOM 237 C PRO A 17 -4.147 6.502 3.348 1.00 0.00 C ATOM 238 O PRO A 17 -4.425 5.430 2.810 1.00 0.00 O ATOM 239 CB PRO A 17 -5.310 8.352 2.116 1.00 0.00 C ATOM 240 CG PRO A 17 -5.091 8.924 0.759 1.00 0.00 C ATOM 241 CD PRO A 17 -4.072 8.038 0.096 1.00 0.00 C ATOM 0 HA PRO A 17 -3.358 8.430 3.144 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.084 7.585 2.101 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.634 9.118 2.820 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.020 8.944 0.189 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.733 9.952 0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.545 7.246 -0.485 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.436 8.599 -0.588 1.00 0.00 H new ATOM 249 N ALA A 18 -3.998 6.635 4.662 1.00 0.00 N ATOM 250 CA ALA A 18 -4.157 5.504 5.567 1.00 0.00 C ATOM 251 C ALA A 18 -5.574 4.945 5.502 1.00 0.00 C ATOM 252 O ALA A 18 -6.514 5.547 6.022 1.00 0.00 O ATOM 253 CB ALA A 18 -3.815 5.916 6.991 1.00 0.00 C ATOM 0 H ALA A 18 -3.767 7.515 5.123 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.470 4.719 5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.938 5.062 7.656 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.782 6.262 7.032 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.479 6.720 7.307 1.00 0.00 H new ATOM 259 N GLY A 19 -5.721 3.790 4.861 1.00 0.00 N ATOM 260 CA GLY A 19 -7.027 3.169 4.739 1.00 0.00 C ATOM 261 C GLY A 19 -7.503 3.093 3.302 1.00 0.00 C ATOM 262 O GLY A 19 -8.705 3.113 3.038 1.00 0.00 O ATOM 0 H GLY A 19 -4.958 3.273 4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.988 2.164 5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.750 3.733 5.328 1.00 0.00 H new ATOM 266 N THR A 20 -6.558 3.007 2.371 1.00 0.00 N ATOM 267 CA THR A 20 -6.887 2.928 0.952 1.00 0.00 C ATOM 268 C THR A 20 -6.425 1.600 0.360 1.00 0.00 C ATOM 269 O THR A 20 -5.467 0.995 0.841 1.00 0.00 O ATOM 270 CB THR A 20 -6.244 4.089 0.193 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.521 5.322 0.834 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.716 4.201 -1.241 1.00 0.00 C ATOM 0 H THR A 20 -5.558 2.990 2.574 1.00 0.00 H new ATOM 0 HA THR A 20 -7.970 2.993 0.851 1.00 0.00 H new ATOM 0 HB THR A 20 -5.175 3.876 0.191 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.863 5.477 1.544 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.221 5.045 -1.722 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.472 3.284 -1.777 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.795 4.355 -1.258 1.00 0.00 H new ATOM 280 N THR A 21 -7.113 1.153 -0.686 1.00 0.00 N ATOM 281 CA THR A 21 -6.772 -0.104 -1.343 1.00 0.00 C ATOM 282 C THR A 21 -5.535 0.060 -2.221 1.00 0.00 C ATOM 283 O THR A 21 -5.458 0.978 -3.037 1.00 0.00 O ATOM 284 CB THR A 21 -7.951 -0.604 -2.184 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.992 0.357 -2.215 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.540 -1.901 -1.673 1.00 0.00 C ATOM 0 H THR A 21 -7.909 1.642 -1.096 1.00 0.00 H new ATOM 0 HA THR A 21 -6.551 -0.841 -0.571 1.00 0.00 H new ATOM 0 HB THR A 21 -7.543 -0.774 -3.180 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.734 0.018 -2.759 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.370 -2.200 -2.312 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.775 -2.677 -1.684 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.899 -1.761 -0.654 1.00 0.00 H new ATOM 294 N CYS A 22 -4.570 -0.837 -2.048 1.00 0.00 N ATOM 295 CA CYS A 22 -3.336 -0.793 -2.825 1.00 0.00 C ATOM 296 C CYS A 22 -3.158 -2.071 -3.637 1.00 0.00 C ATOM 297 O CYS A 22 -2.741 -2.030 -4.795 1.00 0.00 O ATOM 298 CB CYS A 22 -2.134 -0.590 -1.901 1.00 0.00 C ATOM 299 SG CYS A 22 -1.869 -1.949 -0.716 1.00 0.00 S ATOM 0 H CYS A 22 -4.618 -1.603 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.401 0.048 -3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.237 -0.473 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.268 0.340 -1.348 1.00 0.00 H new ATOM 304 N TRP A 23 -3.478 -3.206 -3.024 1.00 0.00 N ATOM 305 CA TRP A 23 -3.353 -4.497 -3.692 1.00 0.00 C ATOM 306 C TRP A 23 -4.709 -4.985 -4.191 1.00 0.00 C ATOM 307 O TRP A 23 -5.751 -4.463 -3.796 1.00 0.00 O ATOM 308 CB TRP A 23 -2.745 -5.530 -2.741 1.00 0.00 C ATOM 309 CG TRP A 23 -2.028 -6.639 -3.448 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.423 -6.576 -4.670 1.00 0.00 C ATOM 311 CD2 TRP A 23 -1.843 -7.978 -2.976 1.00 0.00 C ATOM 312 NE1 TRP A 23 -0.872 -7.794 -4.987 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.116 -8.671 -3.963 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.219 -8.659 -1.815 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.760 -10.010 -3.823 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.865 -9.988 -1.677 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.141 -10.651 -2.676 1.00 0.00 C ATOM 0 H TRP A 23 -3.826 -3.258 -2.066 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.694 -4.371 -4.551 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.050 -5.028 -2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.536 -5.954 -2.123 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.383 -5.697 -5.296 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.364 -8.010 -5.845 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.777 -8.156 -1.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.203 -10.524 -4.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.151 -10.524 -0.784 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.878 -11.689 -2.538 1.00 0.00 H new ATOM 328 N LYS A 24 -4.687 -5.988 -5.063 1.00 0.00 N ATOM 329 CA LYS A 24 -5.915 -6.546 -5.616 1.00 0.00 C ATOM 330 C LYS A 24 -5.613 -7.737 -6.520 1.00 0.00 C ATOM 331 O LYS A 24 -5.337 -7.573 -7.708 1.00 0.00 O ATOM 332 CB LYS A 24 -6.678 -5.477 -6.401 1.00 0.00 C ATOM 333 CG LYS A 24 -7.992 -5.970 -6.982 1.00 0.00 C ATOM 334 CD LYS A 24 -9.166 -5.617 -6.084 1.00 0.00 C ATOM 335 CE LYS A 24 -9.808 -4.303 -6.497 1.00 0.00 C ATOM 336 NZ LYS A 24 -8.848 -3.167 -6.421 1.00 0.00 N ATOM 0 H LYS A 24 -3.833 -6.430 -5.401 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.533 -6.889 -4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.876 -4.629 -5.745 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.046 -5.113 -7.211 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.142 -5.531 -7.968 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.948 -7.051 -7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.908 -6.414 -6.124 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.827 -5.548 -5.050 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.188 -4.389 -7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.663 -4.099 -5.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.352 -2.274 -6.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.415 -3.141 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.106 -3.291 -7.139 1.00 0.00 H new ATOM 350 N THR A 25 -5.666 -8.936 -5.948 1.00 0.00 N ATOM 351 CA THR A 25 -5.398 -10.155 -6.703 1.00 0.00 C ATOM 352 C THR A 25 -6.695 -10.895 -7.019 1.00 0.00 C ATOM 353 O THR A 25 -6.912 -12.015 -6.556 1.00 0.00 O ATOM 354 CB THR A 25 -4.451 -11.066 -5.919 1.00 0.00 C ATOM 355 OG1 THR A 25 -3.423 -10.310 -5.304 1.00 0.00 O ATOM 356 CG2 THR A 25 -3.793 -12.124 -6.777 1.00 0.00 C ATOM 0 H THR A 25 -5.892 -9.089 -4.965 1.00 0.00 H new ATOM 0 HA THR A 25 -4.924 -9.875 -7.644 1.00 0.00 H new ATOM 0 HB THR A 25 -5.075 -11.561 -5.175 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.739 -10.916 -4.950 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.135 -12.735 -6.160 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.559 -12.756 -7.227 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.211 -11.644 -7.564 1.00 0.00 H new ATOM 364 N SER A 26 -7.555 -10.257 -7.810 1.00 0.00 N ATOM 365 CA SER A 26 -8.839 -10.841 -8.197 1.00 0.00 C ATOM 366 C SER A 26 -9.855 -10.729 -7.067 1.00 0.00 C ATOM 367 O SER A 26 -10.936 -10.166 -7.242 1.00 0.00 O ATOM 368 CB SER A 26 -8.669 -12.309 -8.604 1.00 0.00 C ATOM 369 OG SER A 26 -9.721 -12.727 -9.456 1.00 0.00 O ATOM 0 H SER A 26 -7.385 -9.329 -8.198 1.00 0.00 H new ATOM 0 HA SER A 26 -9.212 -10.280 -9.054 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.713 -12.441 -9.110 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.647 -12.937 -7.713 1.00 0.00 H new ATOM 0 HG SER A 26 -9.589 -13.666 -9.703 1.00 0.00 H new ATOM 375 N VAL A 27 -9.499 -11.268 -5.910 1.00 0.00 N ATOM 376 CA VAL A 27 -10.375 -11.232 -4.746 1.00 0.00 C ATOM 377 C VAL A 27 -9.683 -10.574 -3.556 1.00 0.00 C ATOM 378 O VAL A 27 -10.291 -9.792 -2.825 1.00 0.00 O ATOM 379 CB VAL A 27 -10.837 -12.648 -4.346 1.00 0.00 C ATOM 380 CG1 VAL A 27 -9.647 -13.510 -3.951 1.00 0.00 C ATOM 381 CG2 VAL A 27 -11.857 -12.582 -3.219 1.00 0.00 C ATOM 0 H VAL A 27 -8.607 -11.737 -5.751 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.248 -10.641 -5.024 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.316 -13.108 -5.210 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.995 -14.505 -3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.959 -13.589 -4.793 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.133 -13.055 -3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.170 -13.591 -2.952 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.409 -12.099 -2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -12.724 -12.008 -3.546 1.00 0.00 H new ATOM 391 N SER A 28 -8.410 -10.899 -3.369 1.00 0.00 N ATOM 392 CA SER A 28 -7.632 -10.342 -2.269 1.00 0.00 C ATOM 393 C SER A 28 -7.227 -8.901 -2.564 1.00 0.00 C ATOM 394 O SER A 28 -6.375 -8.647 -3.415 1.00 0.00 O ATOM 395 CB SER A 28 -6.386 -11.193 -2.017 1.00 0.00 C ATOM 396 OG SER A 28 -5.863 -10.959 -0.720 1.00 0.00 O ATOM 0 H SER A 28 -7.894 -11.546 -3.965 1.00 0.00 H new ATOM 0 HA SER A 28 -8.256 -10.349 -1.375 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.634 -12.249 -2.128 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.627 -10.964 -2.765 1.00 0.00 H new ATOM 0 HG SER A 28 -5.068 -11.515 -0.583 1.00 0.00 H new ATOM 402 N SER A 29 -7.842 -7.962 -1.853 1.00 0.00 N ATOM 403 CA SER A 29 -7.546 -6.546 -2.038 1.00 0.00 C ATOM 404 C SER A 29 -7.061 -5.917 -0.736 1.00 0.00 C ATOM 405 O SER A 29 -7.824 -5.256 -0.032 1.00 0.00 O ATOM 406 CB SER A 29 -8.785 -5.806 -2.544 1.00 0.00 C ATOM 407 OG SER A 29 -9.620 -6.665 -3.301 1.00 0.00 O ATOM 0 H SER A 29 -8.549 -8.156 -1.143 1.00 0.00 H new ATOM 0 HA SER A 29 -6.752 -6.461 -2.780 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.343 -5.404 -1.698 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.480 -4.957 -3.157 1.00 0.00 H new ATOM 0 HG SER A 29 -10.337 -6.142 -3.717 1.00 0.00 H new ATOM 413 N HIS A 30 -5.787 -6.129 -0.421 1.00 0.00 N ATOM 414 CA HIS A 30 -5.199 -5.583 0.797 1.00 0.00 C ATOM 415 C HIS A 30 -5.256 -4.059 0.792 1.00 0.00 C ATOM 416 O HIS A 30 -5.257 -3.431 -0.266 1.00 0.00 O ATOM 417 CB HIS A 30 -3.750 -6.051 0.943 1.00 0.00 C ATOM 418 CG HIS A 30 -3.622 -7.505 1.276 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.654 -8.000 2.124 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.347 -8.574 0.869 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.788 -9.311 2.224 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.808 -9.684 1.474 1.00 0.00 N ATOM 0 H HIS A 30 -5.142 -6.675 -0.992 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.778 -5.947 1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.217 -5.851 0.014 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.264 -5.464 1.722 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.945 -7.442 2.600 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.191 -8.557 0.195 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.168 -9.966 2.818 1.00 0.00 H new ATOM 431 N TYR A 31 -5.304 -3.470 1.983 1.00 0.00 N ATOM 432 CA TYR A 31 -5.361 -2.019 2.117 1.00 0.00 C ATOM 433 C TYR A 31 -4.065 -1.476 2.711 1.00 0.00 C ATOM 434 O TYR A 31 -3.209 -2.238 3.160 1.00 0.00 O ATOM 435 CB TYR A 31 -6.546 -1.613 2.994 1.00 0.00 C ATOM 436 CG TYR A 31 -7.886 -1.766 2.311 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.417 -3.023 2.052 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.621 -0.652 1.924 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.641 -3.167 1.427 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.846 -0.787 1.299 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.351 -2.046 1.053 1.00 0.00 C ATOM 442 OH TYR A 31 -11.571 -2.185 0.431 1.00 0.00 O ATOM 0 H TYR A 31 -5.305 -3.976 2.869 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.491 -1.592 1.122 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.539 -2.217 3.901 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.421 -0.575 3.301 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.864 -3.903 2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.228 0.336 2.115 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.039 -4.152 1.233 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.405 0.089 1.005 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.941 -1.299 0.235 1.00 0.00 H new ATOM 452 N CYS A 32 -3.928 -0.154 2.710 1.00 0.00 N ATOM 453 CA CYS A 32 -2.738 0.492 3.249 1.00 0.00 C ATOM 454 C CYS A 32 -3.051 1.193 4.567 1.00 0.00 C ATOM 455 O CYS A 32 -4.133 1.751 4.742 1.00 0.00 O ATOM 456 CB CYS A 32 -2.180 1.500 2.242 1.00 0.00 C ATOM 457 SG CYS A 32 -0.361 1.587 2.205 1.00 0.00 S ATOM 0 H CYS A 32 -4.627 0.491 2.342 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.989 -0.278 3.436 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.541 1.240 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.575 2.488 2.477 1.00 0.00 H new ATOM 462 N THR A 33 -2.097 1.159 5.491 1.00 0.00 N ATOM 463 CA THR A 33 -2.273 1.792 6.793 1.00 0.00 C ATOM 464 C THR A 33 -1.461 3.081 6.890 1.00 0.00 C ATOM 465 O THR A 33 -1.132 3.536 7.986 1.00 0.00 O ATOM 466 CB THR A 33 -1.860 0.831 7.909 1.00 0.00 C ATOM 467 OG1 THR A 33 -2.116 1.400 9.181 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.395 0.455 7.862 1.00 0.00 C ATOM 0 H THR A 33 -1.195 0.700 5.363 1.00 0.00 H new ATOM 0 HA THR A 33 -3.328 2.041 6.907 1.00 0.00 H new ATOM 0 HB THR A 33 -2.455 -0.068 7.751 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.880 2.351 9.167 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.168 -0.228 8.680 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.174 -0.031 6.912 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.215 1.353 7.960 1.00 0.00 H new ATOM 476 N GLY A 34 -1.142 3.667 5.739 1.00 0.00 N ATOM 477 CA GLY A 34 -0.373 4.899 5.720 1.00 0.00 C ATOM 478 C GLY A 34 0.920 4.793 6.508 1.00 0.00 C ATOM 479 O GLY A 34 1.400 5.783 7.060 1.00 0.00 O ATOM 0 H GLY A 34 -1.402 3.311 4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.144 5.164 4.688 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.979 5.707 6.130 1.00 0.00 H new ATOM 483 N ARG A 35 1.483 3.590 6.560 1.00 0.00 N ATOM 484 CA ARG A 35 2.726 3.360 7.287 1.00 0.00 C ATOM 485 C ARG A 35 3.909 3.265 6.329 1.00 0.00 C ATOM 486 O ARG A 35 5.014 3.705 6.646 1.00 0.00 O ATOM 487 CB ARG A 35 2.625 2.080 8.120 1.00 0.00 C ATOM 488 CG ARG A 35 3.402 2.141 9.425 1.00 0.00 C ATOM 489 CD ARG A 35 3.617 0.755 10.010 1.00 0.00 C ATOM 490 NE ARG A 35 4.941 0.226 9.692 1.00 0.00 N ATOM 491 CZ ARG A 35 5.515 -0.779 10.349 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.886 -1.367 11.359 1.00 0.00 N ATOM 493 NH2 ARG A 35 6.722 -1.199 9.995 1.00 0.00 N ATOM 0 H ARG A 35 1.099 2.760 6.108 1.00 0.00 H new ATOM 0 HA ARG A 35 2.889 4.207 7.953 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.576 1.881 8.340 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.991 1.241 7.528 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.367 2.618 9.253 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.863 2.760 10.142 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.493 0.795 11.092 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.854 0.077 9.627 1.00 0.00 H new ATOM 0 HE ARG A 35 5.456 0.652 8.921 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.957 -1.049 11.636 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.331 -2.137 11.858 1.00 0.00 H new ATOM 0 HH21 ARG A 35 7.210 -0.752 9.219 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.162 -1.969 10.499 1.00 0.00 H new ATOM 507 N SER A 36 3.669 2.688 5.158 1.00 0.00 N ATOM 508 CA SER A 36 4.714 2.534 4.152 1.00 0.00 C ATOM 509 C SER A 36 4.118 2.160 2.800 1.00 0.00 C ATOM 510 O SER A 36 2.922 1.887 2.691 1.00 0.00 O ATOM 511 CB SER A 36 5.721 1.469 4.592 1.00 0.00 C ATOM 512 OG SER A 36 6.742 2.033 5.397 1.00 0.00 O ATOM 0 H SER A 36 2.760 2.319 4.881 1.00 0.00 H new ATOM 0 HA SER A 36 5.228 3.490 4.049 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.206 0.685 5.148 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.164 0.998 3.714 1.00 0.00 H new ATOM 0 HG SER A 36 6.362 2.739 5.960 1.00 0.00 H new ATOM 518 N CYS A 37 4.959 2.148 1.771 1.00 0.00 N ATOM 519 CA CYS A 37 4.514 1.806 0.425 1.00 0.00 C ATOM 520 C CYS A 37 4.217 0.315 0.312 1.00 0.00 C ATOM 521 O CYS A 37 3.349 -0.099 -0.456 1.00 0.00 O ATOM 522 CB CYS A 37 5.576 2.205 -0.602 1.00 0.00 C ATOM 523 SG CYS A 37 6.214 3.899 -0.391 1.00 0.00 S ATOM 0 H CYS A 37 5.952 2.371 1.843 1.00 0.00 H new ATOM 0 HA CYS A 37 3.596 2.357 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.408 1.504 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.153 2.109 -1.602 1.00 0.00 H new ATOM 528 N GLU A 38 4.944 -0.488 1.082 1.00 0.00 N ATOM 529 CA GLU A 38 4.758 -1.935 1.069 1.00 0.00 C ATOM 530 C GLU A 38 3.424 -2.318 1.701 1.00 0.00 C ATOM 531 O GLU A 38 3.218 -2.130 2.900 1.00 0.00 O ATOM 532 CB GLU A 38 5.905 -2.624 1.811 1.00 0.00 C ATOM 533 CG GLU A 38 7.096 -2.948 0.923 1.00 0.00 C ATOM 534 CD GLU A 38 8.326 -3.336 1.719 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.427 -4.515 2.121 1.00 0.00 O ATOM 536 OE2 GLU A 38 9.190 -2.462 1.940 1.00 0.00 O ATOM 0 H GLU A 38 5.667 -0.162 1.723 1.00 0.00 H new ATOM 0 HA GLU A 38 4.755 -2.267 0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.235 -1.983 2.628 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.535 -3.546 2.259 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.831 -3.763 0.249 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.328 -2.083 0.302 1.00 0.00 H new ATOM 543 N CYS A 39 2.522 -2.856 0.887 1.00 0.00 N ATOM 544 CA CYS A 39 1.208 -3.266 1.367 1.00 0.00 C ATOM 545 C CYS A 39 1.333 -4.338 2.447 1.00 0.00 C ATOM 546 O CYS A 39 2.271 -5.135 2.437 1.00 0.00 O ATOM 547 CB CYS A 39 0.359 -3.790 0.208 1.00 0.00 C ATOM 548 SG CYS A 39 0.031 -2.555 -1.091 1.00 0.00 S ATOM 0 H CYS A 39 2.677 -3.018 -0.108 1.00 0.00 H new ATOM 0 HA CYS A 39 0.719 -2.394 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.863 -4.647 -0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.592 -4.149 0.602 1.00 0.00 H new ATOM 553 N PRO A 40 0.383 -4.372 3.398 1.00 0.00 N ATOM 554 CA PRO A 40 0.391 -5.354 4.488 1.00 0.00 C ATOM 555 C PRO A 40 0.083 -6.765 3.998 1.00 0.00 C ATOM 556 O PRO A 40 -0.184 -6.978 2.816 1.00 0.00 O ATOM 557 CB PRO A 40 -0.715 -4.858 5.422 1.00 0.00 C ATOM 558 CG PRO A 40 -1.637 -4.089 4.541 1.00 0.00 C ATOM 559 CD PRO A 40 -0.772 -3.459 3.485 1.00 0.00 C ATOM 0 HA PRO A 40 1.368 -5.426 4.965 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.229 -5.690 5.904 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.311 -4.230 6.216 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.385 -4.743 4.093 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.176 -3.330 5.108 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.295 -3.381 2.532 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.467 -2.451 3.765 1.00 0.00 H new ATOM 567 N SER A 41 0.122 -7.725 4.916 1.00 0.00 N ATOM 568 CA SER A 41 -0.153 -9.117 4.578 1.00 0.00 C ATOM 569 C SER A 41 -1.238 -9.692 5.484 1.00 0.00 C ATOM 570 O SER A 41 -1.229 -10.882 5.800 1.00 0.00 O ATOM 571 CB SER A 41 1.122 -9.954 4.695 1.00 0.00 C ATOM 572 OG SER A 41 1.709 -9.814 5.978 1.00 0.00 O ATOM 0 H SER A 41 0.341 -7.565 5.899 1.00 0.00 H new ATOM 0 HA SER A 41 -0.508 -9.152 3.548 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.890 -11.003 4.510 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.835 -9.646 3.930 1.00 0.00 H new ATOM 0 HG SER A 41 2.521 -10.360 6.027 1.00 0.00 H new ATOM 578 N TYR A 42 -2.170 -8.840 5.897 1.00 0.00 N ATOM 579 CA TYR A 42 -3.261 -9.263 6.766 1.00 0.00 C ATOM 580 C TYR A 42 -4.440 -8.297 6.671 1.00 0.00 C ATOM 581 O TYR A 42 -4.545 -7.354 7.455 1.00 0.00 O ATOM 582 CB TYR A 42 -2.780 -9.357 8.215 1.00 0.00 C ATOM 583 CG TYR A 42 -2.052 -8.121 8.693 1.00 0.00 C ATOM 584 CD1 TYR A 42 -0.723 -7.900 8.355 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.694 -7.176 9.484 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.054 -6.772 8.790 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.032 -6.045 9.923 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.713 -5.848 9.573 1.00 0.00 C ATOM 589 OH TYR A 42 -0.050 -4.723 10.008 1.00 0.00 O ATOM 0 H TYR A 42 -2.191 -7.852 5.644 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.593 -10.247 6.436 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.638 -9.536 8.863 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.120 -10.219 8.315 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.204 -8.622 7.742 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.727 -7.328 9.760 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.979 -6.615 8.518 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.545 -5.319 10.537 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.656 -4.174 10.548 1.00 0.00 H new ATOM 599 N PRO A 43 -5.346 -8.522 5.703 1.00 0.00 N ATOM 600 CA PRO A 43 -6.521 -7.666 5.509 1.00 0.00 C ATOM 601 C PRO A 43 -7.320 -7.478 6.794 1.00 0.00 C ATOM 602 O PRO A 43 -7.705 -8.450 7.445 1.00 0.00 O ATOM 603 CB PRO A 43 -7.349 -8.428 4.472 1.00 0.00 C ATOM 604 CG PRO A 43 -6.358 -9.253 3.728 1.00 0.00 C ATOM 605 CD PRO A 43 -5.297 -9.625 4.726 1.00 0.00 C ATOM 0 HA PRO A 43 -6.244 -6.659 5.197 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.104 -9.052 4.950 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.875 -7.744 3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.828 -10.142 3.308 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.932 -8.694 2.895 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.506 -10.587 5.195 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.316 -9.705 4.258 1.00 0.00 H new ATOM 613 N GLY A 44 -7.566 -6.223 7.154 1.00 0.00 N ATOM 614 CA GLY A 44 -8.317 -5.931 8.361 1.00 0.00 C ATOM 615 C GLY A 44 -9.776 -5.632 8.077 1.00 0.00 C ATOM 616 O GLY A 44 -10.447 -6.485 7.458 1.00 0.00 O ATOM 617 OXT GLY A 44 -10.248 -4.547 8.475 1.00 0.00 O ATOM 0 H GLY A 44 -7.259 -5.403 6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.249 -6.779 9.042 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.866 -5.078 8.868 1.00 0.00 H new