USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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= -0.14 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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+ -169:sc= -1.31 (180deg=-1.62) USER MOD Single : A 20 THR OG1 : rot -115:sc= -0.587 USER MOD Single : A 21 THR OG1 : rot -120:sc= 0.00338 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 180:sc= 0 USER MOD Single : A 29 SER OG : rot -23:sc= 0.45 USER MOD Single : A 30 HIS : no HD1:sc=-0.00718 X(o=-0.0072,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 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 12.113 6.988 -4.707 1.00 0.00 N ATOM 43 CA CYS A 4 10.996 7.906 -4.899 1.00 0.00 C ATOM 44 C CYS A 4 9.664 7.198 -4.672 1.00 0.00 C ATOM 45 O CYS A 4 8.992 6.798 -5.623 1.00 0.00 O ATOM 46 CB CYS A 4 11.036 8.503 -6.307 1.00 0.00 C ATOM 47 SG CYS A 4 11.064 7.262 -7.641 1.00 0.00 S ATOM 0 HA CYS A 4 11.089 8.709 -4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.166 9.146 -6.442 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.918 9.137 -6.396 1.00 0.00 H new ATOM 52 N THR A 5 9.289 7.046 -3.406 1.00 0.00 N ATOM 53 CA THR A 5 8.037 6.386 -3.054 1.00 0.00 C ATOM 54 C THR A 5 8.020 4.947 -3.559 1.00 0.00 C ATOM 55 O THR A 5 7.459 4.656 -4.616 1.00 0.00 O ATOM 56 CB THR A 5 6.850 7.157 -3.634 1.00 0.00 C ATOM 57 OG1 THR A 5 7.186 8.518 -3.837 1.00 0.00 O ATOM 58 CG2 THR A 5 5.621 7.115 -2.751 1.00 0.00 C ATOM 0 H THR A 5 9.834 7.371 -2.607 1.00 0.00 H new ATOM 0 HA THR A 5 7.956 6.371 -1.967 1.00 0.00 H new ATOM 0 HB THR A 5 6.618 6.663 -4.577 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.414 8.993 -4.210 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.816 7.681 -3.220 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.306 6.080 -2.615 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.855 7.553 -1.781 1.00 0.00 H new ATOM 66 N THR A 6 8.638 4.051 -2.797 1.00 0.00 N ATOM 67 CA THR A 6 8.694 2.641 -3.168 1.00 0.00 C ATOM 68 C THR A 6 8.414 1.751 -1.962 1.00 0.00 C ATOM 69 O THR A 6 8.842 2.047 -0.846 1.00 0.00 O ATOM 70 CB THR A 6 10.062 2.302 -3.761 1.00 0.00 C ATOM 71 OG1 THR A 6 11.095 2.588 -2.835 1.00 0.00 O ATOM 72 CG2 THR A 6 10.366 3.059 -5.036 1.00 0.00 C ATOM 0 H THR A 6 9.107 4.275 -1.919 1.00 0.00 H new ATOM 0 HA THR A 6 7.926 2.457 -3.919 1.00 0.00 H new ATOM 0 HB THR A 6 10.021 1.237 -3.991 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.962 2.363 -3.232 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.351 2.772 -5.404 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.614 2.821 -5.789 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.352 4.130 -4.835 1.00 0.00 H new ATOM 80 N GLY A 7 7.693 0.658 -2.193 1.00 0.00 N ATOM 81 CA GLY A 7 7.369 -0.259 -1.117 1.00 0.00 C ATOM 82 C GLY A 7 6.495 -1.410 -1.578 1.00 0.00 C ATOM 83 O GLY A 7 6.508 -1.767 -2.756 1.00 0.00 O ATOM 0 H GLY A 7 7.327 0.392 -3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.291 -0.655 -0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.859 0.285 -0.322 1.00 0.00 H new ATOM 87 N PRO A 8 5.718 -2.017 -0.664 1.00 0.00 N ATOM 88 CA PRO A 8 4.835 -3.138 -0.998 1.00 0.00 C ATOM 89 C PRO A 8 3.652 -2.707 -1.859 1.00 0.00 C ATOM 90 O PRO A 8 3.123 -3.495 -2.643 1.00 0.00 O ATOM 91 CB PRO A 8 4.351 -3.629 0.368 1.00 0.00 C ATOM 92 CG PRO A 8 4.454 -2.439 1.257 1.00 0.00 C ATOM 93 CD PRO A 8 5.640 -1.656 0.764 1.00 0.00 C ATOM 0 HA PRO A 8 5.349 -3.901 -1.582 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.326 -3.997 0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.966 -4.451 0.734 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.545 -1.839 1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.589 -2.739 2.296 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.498 -0.584 0.900 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.551 -1.928 1.298 1.00 0.00 H new ATOM 101 N CYS A 9 3.243 -1.452 -1.707 1.00 0.00 N ATOM 102 CA CYS A 9 2.122 -0.916 -2.471 1.00 0.00 C ATOM 103 C CYS A 9 2.596 -0.342 -3.802 1.00 0.00 C ATOM 104 O CYS A 9 2.133 -0.752 -4.866 1.00 0.00 O ATOM 105 CB CYS A 9 1.399 0.165 -1.665 1.00 0.00 C ATOM 106 SG CYS A 9 -0.398 0.235 -1.959 1.00 0.00 S ATOM 0 H CYS A 9 3.671 -0.787 -1.062 1.00 0.00 H new ATOM 0 HA CYS A 9 1.429 -1.733 -2.674 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.576 -0.009 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.834 1.135 -1.906 1.00 0.00 H new ATOM 111 N CYS A 10 3.523 0.608 -3.734 1.00 0.00 N ATOM 112 CA CYS A 10 4.061 1.239 -4.934 1.00 0.00 C ATOM 113 C CYS A 10 4.720 0.206 -5.843 1.00 0.00 C ATOM 114 O CYS A 10 5.285 -0.780 -5.372 1.00 0.00 O ATOM 115 CB CYS A 10 5.073 2.322 -4.557 1.00 0.00 C ATOM 116 SG CYS A 10 4.493 3.461 -3.259 1.00 0.00 S ATOM 0 H CYS A 10 3.917 0.958 -2.861 1.00 0.00 H new ATOM 0 HA CYS A 10 3.233 1.698 -5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.993 1.844 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.321 2.899 -5.448 1.00 0.00 H new ATOM 121 N ARG A 11 4.642 0.440 -7.149 1.00 0.00 N ATOM 122 CA ARG A 11 5.231 -0.470 -8.125 1.00 0.00 C ATOM 123 C ARG A 11 6.503 0.122 -8.722 1.00 0.00 C ATOM 124 O ARG A 11 7.611 -0.299 -8.390 1.00 0.00 O ATOM 125 CB ARG A 11 4.227 -0.779 -9.237 1.00 0.00 C ATOM 126 CG ARG A 11 3.273 -1.912 -8.898 1.00 0.00 C ATOM 127 CD ARG A 11 3.849 -3.262 -9.291 1.00 0.00 C ATOM 128 NE ARG A 11 4.541 -3.907 -8.177 1.00 0.00 N ATOM 129 CZ ARG A 11 4.827 -5.207 -8.135 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.485 -6.002 -9.141 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.459 -5.712 -7.084 1.00 0.00 N ATOM 0 H ARG A 11 4.177 1.252 -7.556 1.00 0.00 H new ATOM 0 HA ARG A 11 5.489 -1.396 -7.611 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.649 0.119 -9.453 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.772 -1.034 -10.146 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.061 -1.903 -7.829 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.325 -1.756 -9.412 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.046 -3.910 -9.643 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.542 -3.132 -10.122 1.00 0.00 H new ATOM 0 HE ARG A 11 4.821 -3.328 -7.386 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.000 -5.618 -9.952 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.707 -6.997 -9.103 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.725 -5.105 -6.309 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.679 -6.708 -7.051 1.00 0.00 H new ATOM 145 N GLN A 12 6.336 1.100 -9.606 1.00 0.00 N ATOM 146 CA GLN A 12 7.472 1.751 -10.251 1.00 0.00 C ATOM 147 C GLN A 12 7.477 3.249 -9.960 1.00 0.00 C ATOM 148 O GLN A 12 7.202 4.064 -10.840 1.00 0.00 O ATOM 149 CB GLN A 12 7.433 1.511 -11.761 1.00 0.00 C ATOM 150 CG GLN A 12 7.828 0.099 -12.163 1.00 0.00 C ATOM 151 CD GLN A 12 6.962 -0.453 -13.279 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.101 -0.064 -14.439 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.061 -1.364 -12.933 1.00 0.00 N ATOM 0 H GLN A 12 5.426 1.460 -9.893 1.00 0.00 H new ATOM 0 HA GLN A 12 8.387 1.318 -9.846 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.427 1.716 -12.127 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.101 2.220 -12.251 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.871 0.094 -12.481 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.756 -0.556 -11.295 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.980 -1.657 -11.959 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.449 -1.771 -13.641 1.00 0.00 H new ATOM 162 N CYS A 13 7.793 3.603 -8.719 1.00 0.00 N ATOM 163 CA CYS A 13 7.835 5.003 -8.311 1.00 0.00 C ATOM 164 C CYS A 13 6.469 5.661 -8.480 1.00 0.00 C ATOM 165 O CYS A 13 6.375 6.858 -8.751 1.00 0.00 O ATOM 166 CB CYS A 13 8.883 5.762 -9.125 1.00 0.00 C ATOM 167 SG CYS A 13 9.235 7.439 -8.505 1.00 0.00 S ATOM 0 H CYS A 13 8.024 2.941 -7.978 1.00 0.00 H new ATOM 0 HA CYS A 13 8.108 5.039 -7.256 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.809 5.187 -9.132 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.544 5.832 -10.159 1.00 0.00 H new ATOM 172 N LYS A 14 5.412 4.870 -8.318 1.00 0.00 N ATOM 173 CA LYS A 14 4.051 5.376 -8.452 1.00 0.00 C ATOM 174 C LYS A 14 3.170 4.873 -7.314 1.00 0.00 C ATOM 175 O LYS A 14 3.257 3.712 -6.914 1.00 0.00 O ATOM 176 CB LYS A 14 3.459 4.955 -9.799 1.00 0.00 C ATOM 177 CG LYS A 14 3.527 6.042 -10.860 1.00 0.00 C ATOM 178 CD LYS A 14 4.962 6.453 -11.146 1.00 0.00 C ATOM 179 CE LYS A 14 5.181 6.721 -12.626 1.00 0.00 C ATOM 180 NZ LYS A 14 6.248 7.734 -12.856 1.00 0.00 N ATOM 0 H LYS A 14 5.473 3.877 -8.094 1.00 0.00 H new ATOM 0 HA LYS A 14 4.087 6.464 -8.404 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.989 4.073 -10.160 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.418 4.665 -9.654 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.060 5.685 -11.778 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.958 6.911 -10.529 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.206 7.348 -10.573 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.640 5.667 -10.813 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.449 5.791 -13.127 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.249 7.067 -13.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.366 7.888 -13.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.981 8.629 -12.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.143 7.393 -12.452 1.00 0.00 H new ATOM 194 N LEU A 15 2.321 5.754 -6.795 1.00 0.00 N ATOM 195 CA LEU A 15 1.423 5.399 -5.703 1.00 0.00 C ATOM 196 C LEU A 15 0.206 4.641 -6.223 1.00 0.00 C ATOM 197 O LEU A 15 -0.433 5.060 -7.189 1.00 0.00 O ATOM 198 CB LEU A 15 0.973 6.656 -4.954 1.00 0.00 C ATOM 199 CG LEU A 15 0.795 6.481 -3.445 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.127 6.165 -2.783 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.177 7.730 -2.835 1.00 0.00 C ATOM 0 H LEU A 15 2.236 6.719 -7.114 1.00 0.00 H new ATOM 0 HA LEU A 15 1.967 4.750 -5.016 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.703 7.446 -5.129 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.028 6.995 -5.379 1.00 0.00 H new ATOM 0 HG LEU A 15 0.120 5.643 -3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.980 6.044 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.531 5.243 -3.200 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.826 6.982 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.057 7.589 -1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.828 8.585 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.797 7.912 -3.288 1.00 0.00 H new ATOM 213 N LYS A 16 -0.109 3.523 -5.577 1.00 0.00 N ATOM 214 CA LYS A 16 -1.250 2.706 -5.975 1.00 0.00 C ATOM 215 C LYS A 16 -2.558 3.475 -5.803 1.00 0.00 C ATOM 216 O LYS A 16 -2.675 4.327 -4.922 1.00 0.00 O ATOM 217 CB LYS A 16 -1.291 1.417 -5.153 1.00 0.00 C ATOM 218 CG LYS A 16 -0.259 0.387 -5.583 1.00 0.00 C ATOM 219 CD LYS A 16 -0.748 -0.431 -6.767 1.00 0.00 C ATOM 220 CE LYS A 16 0.257 -1.502 -7.157 1.00 0.00 C ATOM 221 NZ LYS A 16 0.131 -1.887 -8.590 1.00 0.00 N ATOM 0 H LYS A 16 0.409 3.162 -4.776 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.134 2.454 -7.029 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.133 1.661 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.285 0.977 -5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.671 0.891 -5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.036 -0.277 -4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.701 -0.898 -6.519 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.927 0.228 -7.617 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.267 -1.139 -6.966 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.111 -2.382 -6.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.697 -2.740 -8.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.867 -2.080 -8.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.475 -1.110 -9.190 1.00 0.00 H new ATOM 235 N PRO A 17 -3.563 3.183 -6.646 1.00 0.00 N ATOM 236 CA PRO A 17 -4.867 3.851 -6.582 1.00 0.00 C ATOM 237 C PRO A 17 -5.472 3.806 -5.184 1.00 0.00 C ATOM 238 O PRO A 17 -5.321 2.821 -4.462 1.00 0.00 O ATOM 239 CB PRO A 17 -5.726 3.051 -7.563 1.00 0.00 C ATOM 240 CG PRO A 17 -4.754 2.454 -8.520 1.00 0.00 C ATOM 241 CD PRO A 17 -3.507 2.179 -7.725 1.00 0.00 C ATOM 0 HA PRO A 17 -4.794 4.911 -6.826 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.299 2.280 -7.049 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.443 3.693 -8.076 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.149 1.537 -8.956 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.549 3.137 -9.345 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.498 1.163 -7.329 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.609 2.292 -8.333 1.00 0.00 H new ATOM 249 N ALA A 18 -6.159 4.881 -4.808 1.00 0.00 N ATOM 250 CA ALA A 18 -6.788 4.965 -3.496 1.00 0.00 C ATOM 251 C ALA A 18 -7.794 3.837 -3.295 1.00 0.00 C ATOM 252 O ALA A 18 -8.981 3.991 -3.584 1.00 0.00 O ATOM 253 CB ALA A 18 -7.466 6.316 -3.322 1.00 0.00 C ATOM 0 H ALA A 18 -6.294 5.705 -5.394 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.009 4.860 -2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.932 6.365 -2.338 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.724 7.110 -3.413 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.228 6.442 -4.091 1.00 0.00 H new ATOM 259 N GLY A 19 -7.312 2.702 -2.800 1.00 0.00 N ATOM 260 CA GLY A 19 -8.182 1.564 -2.570 1.00 0.00 C ATOM 261 C GLY A 19 -7.471 0.240 -2.766 1.00 0.00 C ATOM 262 O GLY A 19 -7.834 -0.764 -2.154 1.00 0.00 O ATOM 0 H GLY A 19 -6.334 2.550 -2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.578 1.613 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.034 1.619 -3.248 1.00 0.00 H new ATOM 266 N THR A 20 -6.454 0.238 -3.622 1.00 0.00 N ATOM 267 CA THR A 20 -5.690 -0.973 -3.898 1.00 0.00 C ATOM 268 C THR A 20 -5.036 -1.506 -2.627 1.00 0.00 C ATOM 269 O THR A 20 -5.068 -0.856 -1.582 1.00 0.00 O ATOM 270 CB THR A 20 -4.621 -0.697 -4.957 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.032 0.346 -5.823 1.00 0.00 O ATOM 272 CG2 THR A 20 -4.299 -1.903 -5.811 1.00 0.00 C ATOM 0 H THR A 20 -6.140 1.061 -4.136 1.00 0.00 H new ATOM 0 HA THR A 20 -6.379 -1.728 -4.275 1.00 0.00 H new ATOM 0 HB THR A 20 -3.727 -0.419 -4.399 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.148 -0.008 -6.729 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.534 -1.638 -6.541 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.932 -2.710 -5.177 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.199 -2.231 -6.331 1.00 0.00 H new ATOM 280 N THR A 21 -4.445 -2.692 -2.724 1.00 0.00 N ATOM 281 CA THR A 21 -3.783 -3.312 -1.581 1.00 0.00 C ATOM 282 C THR A 21 -2.272 -3.120 -1.657 1.00 0.00 C ATOM 283 O THR A 21 -1.753 -2.586 -2.637 1.00 0.00 O ATOM 284 CB THR A 21 -4.117 -4.803 -1.520 1.00 0.00 C ATOM 285 OG1 THR A 21 -3.696 -5.460 -2.702 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.595 -5.079 -1.344 1.00 0.00 C ATOM 0 H THR A 21 -4.411 -3.243 -3.582 1.00 0.00 H new ATOM 0 HA THR A 21 -4.147 -2.827 -0.675 1.00 0.00 H new ATOM 0 HB THR A 21 -3.586 -5.182 -0.647 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.470 -5.868 -3.143 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.762 -6.155 -1.309 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.941 -4.627 -0.415 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.147 -4.653 -2.182 1.00 0.00 H new ATOM 294 N CYS A 22 -1.572 -3.559 -0.616 1.00 0.00 N ATOM 295 CA CYS A 22 -0.120 -3.436 -0.565 1.00 0.00 C ATOM 296 C CYS A 22 0.529 -4.779 -0.247 1.00 0.00 C ATOM 297 O CYS A 22 1.506 -5.174 -0.883 1.00 0.00 O ATOM 298 CB CYS A 22 0.288 -2.399 0.483 1.00 0.00 C ATOM 299 SG CYS A 22 -0.562 -2.585 2.084 1.00 0.00 S ATOM 0 H CYS A 22 -1.987 -4.003 0.203 1.00 0.00 H new ATOM 0 HA CYS A 22 0.227 -3.108 -1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.364 -2.466 0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.086 -1.402 0.090 1.00 0.00 H new ATOM 304 N TRP A 23 -0.021 -5.477 0.742 1.00 0.00 N ATOM 305 CA TRP A 23 0.504 -6.776 1.145 1.00 0.00 C ATOM 306 C TRP A 23 -0.625 -7.781 1.345 1.00 0.00 C ATOM 307 O TRP A 23 -1.033 -8.055 2.474 1.00 0.00 O ATOM 308 CB TRP A 23 1.319 -6.644 2.433 1.00 0.00 C ATOM 309 CG TRP A 23 2.448 -7.624 2.526 1.00 0.00 C ATOM 310 CD1 TRP A 23 3.446 -7.814 1.615 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.693 -8.551 3.590 1.00 0.00 C ATOM 312 NE1 TRP A 23 4.298 -8.801 2.047 1.00 0.00 N ATOM 313 CE2 TRP A 23 3.857 -9.270 3.257 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.042 -8.843 4.792 1.00 0.00 C ATOM 315 CZ2 TRP A 23 4.382 -10.261 4.082 1.00 0.00 C ATOM 316 CZ3 TRP A 23 2.565 -9.827 5.611 1.00 0.00 C ATOM 317 CH2 TRP A 23 3.725 -10.525 5.253 1.00 0.00 C ATOM 0 H TRP A 23 -0.830 -5.164 1.279 1.00 0.00 H new ATOM 0 HA TRP A 23 1.153 -7.140 0.349 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.720 -5.632 2.499 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.657 -6.781 3.288 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.551 -7.268 0.689 1.00 0.00 H new ATOM 0 HE1 TRP A 23 5.124 -9.131 1.548 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.147 -8.310 5.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.276 -10.802 3.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.071 -10.061 6.542 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.109 -11.287 5.915 1.00 0.00 H new ATOM 328 N ARG A 24 -1.127 -8.328 0.242 1.00 0.00 N ATOM 329 CA ARG A 24 -2.210 -9.303 0.296 1.00 0.00 C ATOM 330 C ARG A 24 -1.672 -10.722 0.151 1.00 0.00 C ATOM 331 O ARG A 24 -1.173 -11.103 -0.908 1.00 0.00 O ATOM 332 CB ARG A 24 -3.235 -9.019 -0.803 1.00 0.00 C ATOM 333 CG ARG A 24 -4.645 -9.465 -0.449 1.00 0.00 C ATOM 334 CD ARG A 24 -5.610 -9.233 -1.602 1.00 0.00 C ATOM 335 NE ARG A 24 -5.248 -10.011 -2.785 1.00 0.00 N ATOM 336 CZ ARG A 24 -4.398 -9.592 -3.721 1.00 0.00 C ATOM 337 NH1 ARG A 24 -3.814 -8.404 -3.619 1.00 0.00 N ATOM 338 NH2 ARG A 24 -4.129 -10.365 -4.764 1.00 0.00 N ATOM 0 H ARG A 24 -0.801 -8.112 -0.700 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.696 -9.216 1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.243 -7.950 -1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.923 -9.522 -1.718 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.638 -10.523 -0.187 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.990 -8.921 0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.620 -9.499 -1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.623 -8.173 -1.856 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.672 -10.931 -2.901 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.015 -7.804 -2.819 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.164 -8.091 -4.341 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.573 -11.279 -4.849 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.478 -10.045 -5.481 1.00 0.00 H new ATOM 352 N THR A 25 -1.776 -11.502 1.222 1.00 0.00 N ATOM 353 CA THR A 25 -1.300 -12.880 1.214 1.00 0.00 C ATOM 354 C THR A 25 -2.342 -13.819 1.812 1.00 0.00 C ATOM 355 O THR A 25 -2.002 -14.837 2.414 1.00 0.00 O ATOM 356 CB THR A 25 0.011 -12.993 1.993 1.00 0.00 C ATOM 357 OG1 THR A 25 0.054 -12.044 3.044 1.00 0.00 O ATOM 358 CG2 THR A 25 1.238 -12.781 1.133 1.00 0.00 C ATOM 0 H THR A 25 -2.186 -11.203 2.107 1.00 0.00 H new ATOM 0 HA THR A 25 -1.126 -13.172 0.178 1.00 0.00 H new ATOM 0 HB THR A 25 0.030 -14.012 2.380 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.900 -12.134 3.531 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.134 -12.875 1.747 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.261 -13.530 0.341 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.204 -11.786 0.690 1.00 0.00 H new ATOM 366 N SER A 26 -3.614 -13.470 1.641 1.00 0.00 N ATOM 367 CA SER A 26 -4.706 -14.283 2.163 1.00 0.00 C ATOM 368 C SER A 26 -4.609 -14.415 3.680 1.00 0.00 C ATOM 369 O SER A 26 -4.412 -15.511 4.208 1.00 0.00 O ATOM 370 CB SER A 26 -4.695 -15.668 1.513 1.00 0.00 C ATOM 371 OG SER A 26 -5.069 -15.595 0.149 1.00 0.00 O ATOM 0 H SER A 26 -3.913 -12.630 1.145 1.00 0.00 H new ATOM 0 HA SER A 26 -5.645 -13.786 1.921 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.700 -16.105 1.597 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.379 -16.328 2.046 1.00 0.00 H new ATOM 0 HG SER A 26 -5.052 -16.493 -0.243 1.00 0.00 H new ATOM 377 N VAL A 27 -4.748 -13.292 4.377 1.00 0.00 N ATOM 378 CA VAL A 27 -4.676 -13.282 5.833 1.00 0.00 C ATOM 379 C VAL A 27 -4.900 -11.877 6.384 1.00 0.00 C ATOM 380 O VAL A 27 -5.555 -11.699 7.411 1.00 0.00 O ATOM 381 CB VAL A 27 -3.317 -13.811 6.333 1.00 0.00 C ATOM 382 CG1 VAL A 27 -2.180 -12.933 5.832 1.00 0.00 C ATOM 383 CG2 VAL A 27 -3.302 -13.902 7.852 1.00 0.00 C ATOM 0 H VAL A 27 -4.911 -12.377 3.957 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.466 -13.940 6.194 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.172 -14.814 5.931 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.230 -13.324 6.197 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.176 -12.929 4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.318 -11.916 6.198 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.334 -14.277 8.184 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.473 -12.913 8.277 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.088 -14.581 8.184 1.00 0.00 H new ATOM 387 N SER A 28 -4.353 -10.884 5.693 1.00 0.00 N ATOM 388 CA SER A 28 -4.492 -9.494 6.111 1.00 0.00 C ATOM 389 C SER A 28 -4.886 -8.609 4.933 1.00 0.00 C ATOM 390 O SER A 28 -4.848 -9.039 3.780 1.00 0.00 O ATOM 391 CB SER A 28 -3.184 -8.992 6.726 1.00 0.00 C ATOM 392 OG SER A 28 -3.157 -9.222 8.124 1.00 0.00 O ATOM 0 H SER A 28 -3.809 -11.015 4.840 1.00 0.00 H new ATOM 0 HA SER A 28 -5.281 -9.443 6.861 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.340 -9.496 6.255 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.070 -7.926 6.527 1.00 0.00 H new ATOM 0 HG SER A 28 -2.310 -8.894 8.493 1.00 0.00 H new ATOM 398 N SER A 29 -5.264 -7.370 5.230 1.00 0.00 N ATOM 399 CA SER A 29 -5.665 -6.424 4.196 1.00 0.00 C ATOM 400 C SER A 29 -5.592 -4.990 4.712 1.00 0.00 C ATOM 401 O SER A 29 -6.599 -4.418 5.128 1.00 0.00 O ATOM 402 CB SER A 29 -7.083 -6.734 3.715 1.00 0.00 C ATOM 403 OG SER A 29 -7.207 -8.092 3.331 1.00 0.00 O ATOM 0 H SER A 29 -5.301 -6.998 6.179 1.00 0.00 H new ATOM 0 HA SER A 29 -4.975 -6.525 3.359 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.796 -6.511 4.509 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.333 -6.090 2.872 1.00 0.00 H new ATOM 0 HG SER A 29 -6.325 -8.447 3.094 1.00 0.00 H new ATOM 409 N HIS A 30 -4.394 -4.416 4.680 1.00 0.00 N ATOM 410 CA HIS A 30 -4.189 -3.049 5.145 1.00 0.00 C ATOM 411 C HIS A 30 -4.761 -2.045 4.149 1.00 0.00 C ATOM 412 O HIS A 30 -5.216 -0.967 4.531 1.00 0.00 O ATOM 413 CB HIS A 30 -2.699 -2.779 5.360 1.00 0.00 C ATOM 414 CG HIS A 30 -2.122 -3.511 6.532 1.00 0.00 C ATOM 415 ND1 HIS A 30 -0.766 -3.613 6.762 1.00 0.00 N ATOM 416 CD2 HIS A 30 -2.724 -4.179 7.544 1.00 0.00 C ATOM 417 CE1 HIS A 30 -0.559 -4.313 7.863 1.00 0.00 C ATOM 418 NE2 HIS A 30 -1.731 -4.667 8.357 1.00 0.00 N ATOM 0 H HIS A 30 -3.551 -4.876 4.337 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.713 -2.932 6.094 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.153 -3.062 4.460 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.548 -1.709 5.500 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.787 -4.305 7.685 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.405 -4.555 8.287 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -1.875 -5.214 9.205 1.00 0.00 H new ATOM 427 N TYR A 31 -4.734 -2.406 2.870 1.00 0.00 N ATOM 428 CA TYR A 31 -5.249 -1.537 1.819 1.00 0.00 C ATOM 429 C TYR A 31 -4.481 -0.220 1.775 1.00 0.00 C ATOM 430 O TYR A 31 -3.896 0.202 2.773 1.00 0.00 O ATOM 431 CB TYR A 31 -6.739 -1.265 2.037 1.00 0.00 C ATOM 432 CG TYR A 31 -7.639 -2.354 1.500 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.650 -2.896 2.284 1.00 0.00 C ATOM 434 CD2 TYR A 31 -7.478 -2.841 0.209 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.475 -3.892 1.797 1.00 0.00 C ATOM 436 CE2 TYR A 31 -8.299 -3.837 -0.286 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.295 -4.359 0.512 1.00 0.00 C ATOM 438 OH TYR A 31 -10.115 -5.350 0.024 1.00 0.00 O ATOM 0 H TYR A 31 -4.361 -3.295 2.537 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.115 -2.046 0.864 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.925 -1.145 3.104 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.001 -0.321 1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.794 -2.533 3.291 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -6.698 -2.435 -0.418 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.256 -4.302 2.419 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.161 -4.204 -1.292 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.857 -5.564 -0.897 1.00 0.00 H new ATOM 448 N CYS A 32 -4.487 0.425 0.613 1.00 0.00 N ATOM 449 CA CYS A 32 -3.790 1.694 0.439 1.00 0.00 C ATOM 450 C CYS A 32 -4.780 2.830 0.204 1.00 0.00 C ATOM 451 O CYS A 32 -5.615 2.763 -0.698 1.00 0.00 O ATOM 452 CB CYS A 32 -2.810 1.606 -0.732 1.00 0.00 C ATOM 453 SG CYS A 32 -1.135 1.066 -0.261 1.00 0.00 S ATOM 0 H CYS A 32 -4.967 0.090 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.234 1.903 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.208 0.914 -1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.744 2.583 -1.211 1.00 0.00 H new ATOM 458 N THR A 33 -4.682 3.873 1.022 1.00 0.00 N ATOM 459 CA THR A 33 -5.569 5.025 0.903 1.00 0.00 C ATOM 460 C THR A 33 -5.234 5.844 -0.340 1.00 0.00 C ATOM 461 O THR A 33 -6.111 6.465 -0.940 1.00 0.00 O ATOM 462 CB THR A 33 -5.467 5.904 2.150 1.00 0.00 C ATOM 463 OG1 THR A 33 -4.251 6.631 2.153 1.00 0.00 O ATOM 464 CG2 THR A 33 -5.536 5.120 3.442 1.00 0.00 C ATOM 0 H THR A 33 -3.997 3.944 1.775 1.00 0.00 H new ATOM 0 HA THR A 33 -6.591 4.657 0.809 1.00 0.00 H new ATOM 0 HB THR A 33 -6.327 6.572 2.103 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.205 7.189 2.958 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.458 5.804 4.287 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.485 4.586 3.494 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.715 4.404 3.477 1.00 0.00 H new ATOM 472 N GLY A 34 -3.961 5.840 -0.720 1.00 0.00 N ATOM 473 CA GLY A 34 -3.534 6.586 -1.889 1.00 0.00 C ATOM 474 C GLY A 34 -2.877 7.904 -1.529 1.00 0.00 C ATOM 475 O GLY A 34 -2.906 8.854 -2.312 1.00 0.00 O ATOM 0 H GLY A 34 -3.217 5.334 -0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.835 5.981 -2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.395 6.776 -2.529 1.00 0.00 H new ATOM 479 N ARG A 35 -2.285 7.963 -0.341 1.00 0.00 N ATOM 480 CA ARG A 35 -1.618 9.175 0.122 1.00 0.00 C ATOM 481 C ARG A 35 -0.109 8.970 0.203 1.00 0.00 C ATOM 482 O ARG A 35 0.667 9.893 -0.041 1.00 0.00 O ATOM 483 CB ARG A 35 -2.162 9.590 1.491 1.00 0.00 C ATOM 484 CG ARG A 35 -3.472 10.357 1.418 1.00 0.00 C ATOM 485 CD ARG A 35 -3.624 11.312 2.591 1.00 0.00 C ATOM 486 NE ARG A 35 -5.016 11.435 3.019 1.00 0.00 N ATOM 487 CZ ARG A 35 -5.461 12.397 3.824 1.00 0.00 C ATOM 488 NH1 ARG A 35 -4.630 13.321 4.289 1.00 0.00 N ATOM 489 NH2 ARG A 35 -6.742 12.436 4.164 1.00 0.00 N ATOM 0 H ARG A 35 -2.253 7.186 0.319 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.820 9.968 -0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.306 8.698 2.101 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.418 10.205 1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.516 10.917 0.484 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.306 9.655 1.408 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.018 10.961 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.242 12.294 2.311 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.685 10.743 2.681 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.644 13.297 4.030 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.977 14.056 4.906 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.386 11.729 3.809 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.084 13.173 4.781 1.00 0.00 H new ATOM 503 N SER A 36 0.299 7.753 0.546 1.00 0.00 N ATOM 504 CA SER A 36 1.716 7.425 0.658 1.00 0.00 C ATOM 505 C SER A 36 1.947 5.933 0.444 1.00 0.00 C ATOM 506 O SER A 36 0.999 5.149 0.387 1.00 0.00 O ATOM 507 CB SER A 36 2.250 7.844 2.029 1.00 0.00 C ATOM 508 OG SER A 36 3.580 8.326 1.933 1.00 0.00 O ATOM 0 H SER A 36 -0.331 6.977 0.751 1.00 0.00 H new ATOM 0 HA SER A 36 2.253 7.972 -0.117 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.609 8.618 2.451 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.216 6.995 2.711 1.00 0.00 H new ATOM 0 HG SER A 36 3.898 8.589 2.822 1.00 0.00 H new ATOM 514 N CYS A 37 3.213 5.546 0.328 1.00 0.00 N ATOM 515 CA CYS A 37 3.569 4.147 0.120 1.00 0.00 C ATOM 516 C CYS A 37 3.348 3.335 1.393 1.00 0.00 C ATOM 517 O CYS A 37 3.024 2.149 1.336 1.00 0.00 O ATOM 518 CB CYS A 37 5.028 4.031 -0.327 1.00 0.00 C ATOM 519 SG CYS A 37 5.325 2.723 -1.560 1.00 0.00 S ATOM 0 H CYS A 37 4.010 6.181 0.374 1.00 0.00 H new ATOM 0 HA CYS A 37 2.924 3.746 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.347 4.987 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.651 3.840 0.547 1.00 0.00 H new ATOM 524 N GLU A 38 3.526 3.982 2.540 1.00 0.00 N ATOM 525 CA GLU A 38 3.346 3.321 3.827 1.00 0.00 C ATOM 526 C GLU A 38 1.888 2.927 4.036 1.00 0.00 C ATOM 527 O GLU A 38 1.001 3.780 4.059 1.00 0.00 O ATOM 528 CB GLU A 38 3.808 4.235 4.963 1.00 0.00 C ATOM 529 CG GLU A 38 3.801 3.562 6.326 1.00 0.00 C ATOM 530 CD GLU A 38 3.658 4.553 7.464 1.00 0.00 C ATOM 531 OE1 GLU A 38 2.585 5.183 7.572 1.00 0.00 O ATOM 532 OE2 GLU A 38 4.619 4.699 8.248 1.00 0.00 O ATOM 0 H GLU A 38 3.795 4.964 2.604 1.00 0.00 H new ATOM 0 HA GLU A 38 3.953 2.415 3.830 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.816 4.588 4.747 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.163 5.113 4.997 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.982 2.844 6.369 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.725 2.998 6.454 1.00 0.00 H new ATOM 539 N CYS A 39 1.647 1.629 4.190 1.00 0.00 N ATOM 540 CA CYS A 39 0.296 1.121 4.398 1.00 0.00 C ATOM 541 C CYS A 39 -0.126 1.280 5.858 1.00 0.00 C ATOM 542 O CYS A 39 0.708 1.234 6.762 1.00 0.00 O ATOM 543 CB CYS A 39 0.212 -0.350 3.984 1.00 0.00 C ATOM 544 SG CYS A 39 -0.973 -0.677 2.639 1.00 0.00 S ATOM 0 H CYS A 39 2.370 0.910 4.175 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.385 1.703 3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.201 -0.686 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.068 -0.946 4.853 1.00 0.00 H new ATOM 549 N PRO A 40 -1.433 1.470 6.106 1.00 0.00 N ATOM 550 CA PRO A 40 -1.963 1.635 7.464 1.00 0.00 C ATOM 551 C PRO A 40 -1.901 0.343 8.270 1.00 0.00 C ATOM 552 O PRO A 40 -1.489 -0.700 7.761 1.00 0.00 O ATOM 553 CB PRO A 40 -3.417 2.050 7.230 1.00 0.00 C ATOM 554 CG PRO A 40 -3.762 1.487 5.896 1.00 0.00 C ATOM 555 CD PRO A 40 -2.496 1.537 5.085 1.00 0.00 C ATOM 0 HA PRO A 40 -1.387 2.358 8.041 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.071 1.655 8.007 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.526 3.134 7.242 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.127 0.464 5.987 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.553 2.067 5.421 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.434 0.704 4.385 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.431 2.453 4.497 1.00 0.00 H new ATOM 563 N SER A 41 -2.313 0.418 9.532 1.00 0.00 N ATOM 564 CA SER A 41 -2.304 -0.746 10.410 1.00 0.00 C ATOM 565 C SER A 41 -3.685 -0.983 11.013 1.00 0.00 C ATOM 566 O SER A 41 -3.807 -1.408 12.162 1.00 0.00 O ATOM 567 CB SER A 41 -1.273 -0.563 11.525 1.00 0.00 C ATOM 568 OG SER A 41 0.044 -0.759 11.039 1.00 0.00 O ATOM 0 H SER A 41 -2.657 1.273 9.969 1.00 0.00 H new ATOM 0 HA SER A 41 -2.033 -1.617 9.814 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.363 0.438 11.947 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.475 -1.268 12.331 1.00 0.00 H new ATOM 0 HG SER A 41 0.684 -0.635 11.770 1.00 0.00 H new ATOM 574 N TYR A 42 -4.723 -0.705 10.231 1.00 0.00 N ATOM 575 CA TYR A 42 -6.095 -0.888 10.687 1.00 0.00 C ATOM 576 C TYR A 42 -7.066 -0.889 9.509 1.00 0.00 C ATOM 577 O TYR A 42 -7.628 0.147 9.155 1.00 0.00 O ATOM 578 CB TYR A 42 -6.477 0.216 11.676 1.00 0.00 C ATOM 579 CG TYR A 42 -6.199 -0.140 13.119 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.035 -1.006 13.814 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.101 0.389 13.786 1.00 0.00 C ATOM 582 CE1 TYR A 42 -6.784 -1.333 15.133 1.00 0.00 C ATOM 583 CE2 TYR A 42 -4.844 0.066 15.105 1.00 0.00 C ATOM 584 CZ TYR A 42 -5.688 -0.795 15.773 1.00 0.00 C ATOM 585 OH TYR A 42 -5.435 -1.119 17.087 1.00 0.00 O ATOM 0 H TYR A 42 -4.639 -0.352 9.278 1.00 0.00 H new ATOM 0 HA TYR A 42 -6.159 -1.854 11.188 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.930 1.124 11.423 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.538 0.441 11.564 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -7.894 -1.430 13.315 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.438 1.064 13.265 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -7.443 -2.007 15.660 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.986 0.486 15.610 1.00 0.00 H new ATOM 0 HH TYR A 42 -4.625 -0.657 17.388 1.00 0.00 H new