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 87:sc= 1.46 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0514 USER MOD Single : A 12 GLN : amide:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= -0.0514 (180deg=-0.428) USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= -1.01 (180deg=-1.13) USER MOD Single : A 20 THR OG1 : rot 100:sc= 1.2 USER MOD Single : A 21 THR OG1 : rot -81:sc= 0.205 USER MOD Single : A 25 THR OG1 : rot 178:sc= 1.26 USER MOD Single : A 26 SER OG : rot -62:sc= 0.0797 USER MOD Single : A 28 SER OG : rot 44:sc= 1.02 USER MOD Single : A 29 SER OG : rot -121:sc= 0.489 USER MOD Single : A 30 HIS : no HE2:sc= -2.19 X(o=-2.2,f=-1.8) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.944 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 -10.326 11.093 0.324 1.00 0.00 N ATOM 43 CA CYS A 4 -9.699 10.077 -0.512 1.00 0.00 C ATOM 44 C CYS A 4 -8.322 9.702 0.027 1.00 0.00 C ATOM 45 O CYS A 4 -7.397 10.514 0.014 1.00 0.00 O ATOM 46 CB CYS A 4 -9.576 10.577 -1.953 1.00 0.00 C ATOM 47 SG CYS A 4 -11.129 10.498 -2.902 1.00 0.00 S ATOM 0 HA CYS A 4 -10.330 9.189 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.223 11.608 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.818 9.987 -2.468 1.00 0.00 H new ATOM 52 N THR A 5 -8.193 8.466 0.498 1.00 0.00 N ATOM 53 CA THR A 5 -6.929 7.983 1.040 1.00 0.00 C ATOM 54 C THR A 5 -5.822 8.067 -0.007 1.00 0.00 C ATOM 55 O THR A 5 -5.629 7.143 -0.796 1.00 0.00 O ATOM 56 CB THR A 5 -7.077 6.540 1.527 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.491 5.694 0.469 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.076 6.389 2.654 1.00 0.00 C ATOM 0 H THR A 5 -8.949 7.781 0.515 1.00 0.00 H new ATOM 0 HA THR A 5 -6.657 8.618 1.883 1.00 0.00 H new ATOM 0 HB THR A 5 -6.091 6.257 1.896 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.705 5.381 -0.026 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.133 5.342 2.952 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.758 6.992 3.505 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.057 6.724 2.318 1.00 0.00 H new ATOM 66 N THR A 6 -5.101 9.183 -0.009 1.00 0.00 N ATOM 67 CA THR A 6 -4.015 9.389 -0.961 1.00 0.00 C ATOM 68 C THR A 6 -2.705 8.823 -0.423 1.00 0.00 C ATOM 69 O THR A 6 -2.191 9.283 0.597 1.00 0.00 O ATOM 70 CB THR A 6 -3.854 10.878 -1.267 1.00 0.00 C ATOM 71 OG1 THR A 6 -4.169 11.662 -0.130 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.728 11.352 -2.408 1.00 0.00 C ATOM 0 H THR A 6 -5.249 9.958 0.637 1.00 0.00 H new ATOM 0 HA THR A 6 -4.266 8.861 -1.881 1.00 0.00 H new ATOM 0 HB THR A 6 -2.810 11.002 -1.554 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.058 12.611 -0.346 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.565 12.417 -2.573 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.474 10.801 -3.314 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.775 11.179 -2.160 1.00 0.00 H new ATOM 80 N GLY A 7 -2.170 7.823 -1.116 1.00 0.00 N ATOM 81 CA GLY A 7 -0.925 7.211 -0.693 1.00 0.00 C ATOM 82 C GLY A 7 -0.497 6.077 -1.605 1.00 0.00 C ATOM 83 O GLY A 7 -1.180 5.775 -2.584 1.00 0.00 O ATOM 0 H GLY A 7 -2.577 7.426 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.142 7.968 -0.668 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.036 6.834 0.323 1.00 0.00 H new ATOM 87 N PRO A 8 0.640 5.424 -1.309 1.00 0.00 N ATOM 88 CA PRO A 8 1.148 4.313 -2.120 1.00 0.00 C ATOM 89 C PRO A 8 0.301 3.053 -1.975 1.00 0.00 C ATOM 90 O PRO A 8 0.260 2.215 -2.876 1.00 0.00 O ATOM 91 CB PRO A 8 2.553 4.081 -1.562 1.00 0.00 C ATOM 92 CG PRO A 8 2.486 4.566 -0.156 1.00 0.00 C ATOM 93 CD PRO A 8 1.518 5.718 -0.160 1.00 0.00 C ATOM 0 HA PRO A 8 1.130 4.544 -3.185 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.827 3.027 -1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.302 4.628 -2.134 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.148 3.775 0.514 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.468 4.883 0.195 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.955 5.773 0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.030 6.673 -0.280 1.00 0.00 H new ATOM 101 N CYS A 9 -0.371 2.923 -0.836 1.00 0.00 N ATOM 102 CA CYS A 9 -1.214 1.761 -0.575 1.00 0.00 C ATOM 103 C CYS A 9 -2.642 1.983 -1.074 1.00 0.00 C ATOM 104 O CYS A 9 -3.520 1.149 -0.852 1.00 0.00 O ATOM 105 CB CYS A 9 -1.230 1.445 0.921 1.00 0.00 C ATOM 106 SG CYS A 9 -1.714 -0.266 1.315 1.00 0.00 S ATOM 0 H CYS A 9 -0.349 3.607 -0.079 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.792 0.916 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.238 1.634 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.917 2.129 1.419 1.00 0.00 H new ATOM 111 N CYS A 10 -2.872 3.107 -1.750 1.00 0.00 N ATOM 112 CA CYS A 10 -4.195 3.424 -2.276 1.00 0.00 C ATOM 113 C CYS A 10 -4.137 3.655 -3.783 1.00 0.00 C ATOM 114 O CYS A 10 -3.102 4.049 -4.320 1.00 0.00 O ATOM 115 CB CYS A 10 -4.761 4.663 -1.580 1.00 0.00 C ATOM 116 SG CYS A 10 -4.817 4.534 0.236 1.00 0.00 S ATOM 0 H CYS A 10 -2.160 3.811 -1.945 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.851 2.576 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.157 5.528 -1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.769 4.847 -1.952 1.00 0.00 H new ATOM 121 N ARG A 11 -5.252 3.405 -4.461 1.00 0.00 N ATOM 122 CA ARG A 11 -5.320 3.585 -5.907 1.00 0.00 C ATOM 123 C ARG A 11 -5.673 5.030 -6.261 1.00 0.00 C ATOM 124 O ARG A 11 -4.786 5.867 -6.432 1.00 0.00 O ATOM 125 CB ARG A 11 -6.336 2.611 -6.517 1.00 0.00 C ATOM 126 CG ARG A 11 -6.558 2.812 -8.009 1.00 0.00 C ATOM 127 CD ARG A 11 -6.093 1.608 -8.812 1.00 0.00 C ATOM 128 NE ARG A 11 -6.814 1.481 -10.076 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.705 0.434 -10.891 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.906 -0.579 -10.578 1.00 0.00 N ATOM 131 NH2 ARG A 11 -7.397 0.398 -12.021 1.00 0.00 N ATOM 0 H ARG A 11 -6.119 3.078 -4.034 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.338 3.368 -6.327 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.996 1.590 -6.344 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.289 2.722 -5.999 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.616 2.990 -8.199 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.021 3.701 -8.341 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.025 1.696 -9.011 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.234 0.702 -8.222 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.438 2.240 -10.351 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.372 -0.558 -9.709 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.826 -1.379 -11.206 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.013 1.173 -12.266 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.313 -0.404 -12.645 1.00 0.00 H new ATOM 145 N GLN A 12 -6.966 5.322 -6.369 1.00 0.00 N ATOM 146 CA GLN A 12 -7.419 6.667 -6.700 1.00 0.00 C ATOM 147 C GLN A 12 -8.226 7.269 -5.554 1.00 0.00 C ATOM 148 O GLN A 12 -8.311 8.489 -5.417 1.00 0.00 O ATOM 149 CB GLN A 12 -8.264 6.642 -7.975 1.00 0.00 C ATOM 150 CG GLN A 12 -7.439 6.645 -9.252 1.00 0.00 C ATOM 151 CD GLN A 12 -7.393 8.008 -9.913 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.592 8.132 -11.121 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.128 9.041 -9.121 1.00 0.00 N ATOM 0 H GLN A 12 -7.717 4.645 -6.232 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.539 7.289 -6.865 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.898 5.755 -7.964 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.927 7.507 -7.979 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.423 6.321 -9.025 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.856 5.920 -9.951 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.969 8.892 -8.124 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.083 9.983 -9.509 1.00 0.00 H new ATOM 162 N CYS A 13 -8.817 6.405 -4.732 1.00 0.00 N ATOM 163 CA CYS A 13 -9.618 6.853 -3.597 1.00 0.00 C ATOM 164 C CYS A 13 -10.157 5.665 -2.804 1.00 0.00 C ATOM 165 O CYS A 13 -11.275 5.706 -2.291 1.00 0.00 O ATOM 166 CB CYS A 13 -10.782 7.723 -4.079 1.00 0.00 C ATOM 167 SG CYS A 13 -11.695 8.556 -2.739 1.00 0.00 S ATOM 0 H CYS A 13 -8.756 5.392 -4.831 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.974 7.442 -2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.397 8.477 -4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.476 7.101 -4.645 1.00 0.00 H new ATOM 172 N LYS A 14 -9.357 4.607 -2.705 1.00 0.00 N ATOM 173 CA LYS A 14 -9.762 3.414 -1.972 1.00 0.00 C ATOM 174 C LYS A 14 -8.552 2.555 -1.624 1.00 0.00 C ATOM 175 O LYS A 14 -7.662 2.355 -2.451 1.00 0.00 O ATOM 176 CB LYS A 14 -10.761 2.599 -2.795 1.00 0.00 C ATOM 177 CG LYS A 14 -12.187 3.121 -2.712 1.00 0.00 C ATOM 178 CD LYS A 14 -12.557 3.931 -3.945 1.00 0.00 C ATOM 179 CE LYS A 14 -13.219 3.064 -5.003 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.551 2.567 -4.561 1.00 0.00 N ATOM 0 H LYS A 14 -8.428 4.552 -3.122 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.240 3.731 -1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.444 2.597 -3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.741 1.564 -2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.876 2.284 -2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.298 3.740 -1.822 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.231 4.739 -3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.661 4.393 -4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.333 3.637 -5.923 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.574 2.216 -5.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.138 2.360 -5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.429 1.700 -3.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -15.017 3.293 -3.981 1.00 0.00 H new ATOM 194 N LEU A 15 -8.527 2.047 -0.397 1.00 0.00 N ATOM 195 CA LEU A 15 -7.426 1.206 0.060 1.00 0.00 C ATOM 196 C LEU A 15 -7.239 0.010 -0.868 1.00 0.00 C ATOM 197 O LEU A 15 -8.113 -0.850 -0.972 1.00 0.00 O ATOM 198 CB LEU A 15 -7.682 0.728 1.491 1.00 0.00 C ATOM 199 CG LEU A 15 -6.788 1.366 2.555 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.362 1.133 3.944 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.373 0.814 2.459 1.00 0.00 C ATOM 0 H LEU A 15 -9.256 2.203 0.299 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.512 1.800 0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.723 0.929 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.548 -0.353 1.526 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.751 2.441 2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.713 1.594 4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.356 1.576 4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.429 0.062 4.135 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.749 1.278 3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.392 -0.265 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.963 1.033 1.473 1.00 0.00 H new ATOM 213 N LYS A 16 -6.095 -0.036 -1.544 1.00 0.00 N ATOM 214 CA LYS A 16 -5.794 -1.125 -2.467 1.00 0.00 C ATOM 215 C LYS A 16 -5.979 -2.483 -1.790 1.00 0.00 C ATOM 216 O LYS A 16 -5.760 -2.620 -0.586 1.00 0.00 O ATOM 217 CB LYS A 16 -4.364 -0.993 -2.996 1.00 0.00 C ATOM 218 CG LYS A 16 -4.266 -1.076 -4.511 1.00 0.00 C ATOM 219 CD LYS A 16 -4.019 0.290 -5.131 1.00 0.00 C ATOM 220 CE LYS A 16 -2.533 0.579 -5.268 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.786 0.249 -4.023 1.00 0.00 N ATOM 0 H LYS A 16 -5.361 0.668 -1.470 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.490 -1.061 -3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.949 -0.041 -2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.749 -1.778 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.458 -1.753 -4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.187 -1.498 -4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.492 0.336 -6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.485 1.060 -4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.126 0.003 -6.099 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.389 1.632 -5.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.801 0.569 -4.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.232 0.726 -3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.803 -0.780 -3.870 1.00 0.00 H new ATOM 235 N PRO A 17 -6.389 -3.508 -2.557 1.00 0.00 N ATOM 236 CA PRO A 17 -6.604 -4.858 -2.023 1.00 0.00 C ATOM 237 C PRO A 17 -5.392 -5.380 -1.258 1.00 0.00 C ATOM 238 O PRO A 17 -4.249 -5.125 -1.636 1.00 0.00 O ATOM 239 CB PRO A 17 -6.848 -5.703 -3.276 1.00 0.00 C ATOM 240 CG PRO A 17 -7.361 -4.739 -4.289 1.00 0.00 C ATOM 241 CD PRO A 17 -6.674 -3.433 -4.002 1.00 0.00 C ATOM 0 HA PRO A 17 -7.426 -4.885 -1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.930 -6.182 -3.615 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.570 -6.497 -3.084 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.141 -5.082 -5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.444 -4.635 -4.216 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.761 -3.322 -4.587 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.311 -2.582 -4.242 1.00 0.00 H new ATOM 249 N ALA A 18 -5.652 -6.113 -0.179 1.00 0.00 N ATOM 250 CA ALA A 18 -4.583 -6.673 0.639 1.00 0.00 C ATOM 251 C ALA A 18 -3.701 -7.610 -0.179 1.00 0.00 C ATOM 252 O ALA A 18 -4.194 -8.533 -0.828 1.00 0.00 O ATOM 253 CB ALA A 18 -5.167 -7.407 1.837 1.00 0.00 C ATOM 0 H ALA A 18 -6.593 -6.332 0.148 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.962 -5.851 0.996 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.359 -7.821 2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.751 -6.712 2.441 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.811 -8.215 1.490 1.00 0.00 H new ATOM 259 N GLY A 19 -2.395 -7.366 -0.145 1.00 0.00 N ATOM 260 CA GLY A 19 -1.466 -8.196 -0.889 1.00 0.00 C ATOM 261 C GLY A 19 -0.748 -7.434 -1.989 1.00 0.00 C ATOM 262 O GLY A 19 0.142 -7.976 -2.645 1.00 0.00 O ATOM 0 H GLY A 19 -1.964 -6.608 0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.730 -8.614 -0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.006 -9.035 -1.327 1.00 0.00 H new ATOM 266 N THR A 20 -1.131 -6.176 -2.192 1.00 0.00 N ATOM 267 CA THR A 20 -0.514 -5.347 -3.220 1.00 0.00 C ATOM 268 C THR A 20 0.810 -4.771 -2.729 1.00 0.00 C ATOM 269 O THR A 20 0.838 -3.938 -1.823 1.00 0.00 O ATOM 270 CB THR A 20 -1.458 -4.214 -3.625 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.800 -4.666 -3.656 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.140 -3.626 -4.982 1.00 0.00 C ATOM 0 H THR A 20 -1.865 -5.710 -1.658 1.00 0.00 H new ATOM 0 HA THR A 20 -0.317 -5.974 -4.090 1.00 0.00 H new ATOM 0 HB THR A 20 -1.320 -3.440 -2.870 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.255 -4.397 -2.831 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.847 -2.828 -5.207 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.127 -3.223 -4.975 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.216 -4.403 -5.742 1.00 0.00 H new ATOM 280 N THR A 21 1.905 -5.220 -3.332 1.00 0.00 N ATOM 281 CA THR A 21 3.232 -4.749 -2.954 1.00 0.00 C ATOM 282 C THR A 21 3.394 -3.267 -3.276 1.00 0.00 C ATOM 283 O THR A 21 2.825 -2.766 -4.246 1.00 0.00 O ATOM 284 CB THR A 21 4.313 -5.564 -3.669 1.00 0.00 C ATOM 285 OG1 THR A 21 3.732 -6.509 -4.552 1.00 0.00 O ATOM 286 CG2 THR A 21 5.215 -6.320 -2.718 1.00 0.00 C ATOM 0 H THR A 21 1.900 -5.909 -4.084 1.00 0.00 H new ATOM 0 HA THR A 21 3.344 -4.882 -1.878 1.00 0.00 H new ATOM 0 HB THR A 21 4.912 -4.834 -4.214 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.443 -7.296 -4.045 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.959 -6.877 -3.288 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.718 -5.615 -2.056 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.619 -7.013 -2.125 1.00 0.00 H new ATOM 294 N CYS A 22 4.174 -2.571 -2.456 1.00 0.00 N ATOM 295 CA CYS A 22 4.412 -1.146 -2.653 1.00 0.00 C ATOM 296 C CYS A 22 5.651 -0.913 -3.512 1.00 0.00 C ATOM 297 O CYS A 22 5.546 -0.565 -4.688 1.00 0.00 O ATOM 298 CB CYS A 22 4.573 -0.443 -1.304 1.00 0.00 C ATOM 299 SG CYS A 22 3.001 -0.127 -0.439 1.00 0.00 S ATOM 0 H CYS A 22 4.652 -2.971 -1.649 1.00 0.00 H new ATOM 0 HA CYS A 22 3.549 -0.729 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.212 -1.051 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.087 0.506 -1.460 1.00 0.00 H new ATOM 304 N TRP A 23 6.823 -1.109 -2.918 1.00 0.00 N ATOM 305 CA TRP A 23 8.082 -0.920 -3.630 1.00 0.00 C ATOM 306 C TRP A 23 8.431 -2.155 -4.453 1.00 0.00 C ATOM 307 O TRP A 23 8.974 -2.047 -5.553 1.00 0.00 O ATOM 308 CB TRP A 23 9.210 -0.615 -2.643 1.00 0.00 C ATOM 309 CG TRP A 23 10.521 -0.327 -3.309 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.711 0.301 -4.506 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.824 -0.659 -2.817 1.00 0.00 C ATOM 312 NE1 TRP A 23 12.053 0.382 -4.789 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.757 -0.200 -3.767 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.293 -1.297 -1.666 1.00 0.00 C ATOM 315 CZ2 TRP A 23 14.130 -0.361 -3.599 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.657 -1.456 -1.501 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.561 -0.989 -2.463 1.00 0.00 C ATOM 0 H TRP A 23 6.928 -1.399 -1.946 1.00 0.00 H new ATOM 0 HA TRP A 23 7.964 -0.075 -4.308 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.926 0.241 -2.031 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.332 -1.463 -1.969 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.921 0.679 -5.138 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.459 0.806 -5.623 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.603 -1.660 -0.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.830 -0.003 -4.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 14.031 -1.948 -0.616 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.620 -1.128 -2.305 1.00 0.00 H new ATOM 328 N ARG A 24 8.115 -3.327 -3.914 1.00 0.00 N ATOM 329 CA ARG A 24 8.394 -4.585 -4.597 1.00 0.00 C ATOM 330 C ARG A 24 9.887 -4.736 -4.873 1.00 0.00 C ATOM 331 O ARG A 24 10.443 -4.048 -5.729 1.00 0.00 O ATOM 332 CB ARG A 24 7.611 -4.661 -5.909 1.00 0.00 C ATOM 333 CG ARG A 24 7.118 -6.059 -6.243 1.00 0.00 C ATOM 334 CD ARG A 24 8.185 -6.869 -6.962 1.00 0.00 C ATOM 335 NE ARG A 24 7.668 -8.146 -7.447 1.00 0.00 N ATOM 336 CZ ARG A 24 8.382 -9.010 -8.165 1.00 0.00 C ATOM 337 NH1 ARG A 24 9.642 -8.738 -8.484 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.836 -10.150 -8.566 1.00 0.00 N ATOM 0 H ARG A 24 7.665 -3.432 -3.005 1.00 0.00 H new ATOM 0 HA ARG A 24 8.079 -5.400 -3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.756 -3.987 -5.852 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.244 -4.304 -6.721 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.826 -6.572 -5.326 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.227 -5.992 -6.868 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.573 -6.293 -7.802 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.020 -7.049 -6.286 1.00 0.00 H new ATOM 0 HE ARG A 24 6.703 -8.390 -7.222 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.068 -7.863 -8.179 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.184 -9.404 -9.034 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.869 -10.365 -8.324 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.383 -10.812 -9.116 1.00 0.00 H new ATOM 352 N THR A 25 10.529 -5.642 -4.143 1.00 0.00 N ATOM 353 CA THR A 25 11.958 -5.884 -4.309 1.00 0.00 C ATOM 354 C THR A 25 12.327 -7.293 -3.858 1.00 0.00 C ATOM 355 O THR A 25 11.566 -7.946 -3.144 1.00 0.00 O ATOM 356 CB THR A 25 12.766 -4.855 -3.518 1.00 0.00 C ATOM 357 OG1 THR A 25 12.010 -3.675 -3.311 1.00 0.00 O ATOM 358 CG2 THR A 25 14.059 -4.458 -4.198 1.00 0.00 C ATOM 0 H THR A 25 10.083 -6.221 -3.431 1.00 0.00 H new ATOM 0 HA THR A 25 12.197 -5.787 -5.368 1.00 0.00 H new ATOM 0 HB THR A 25 13.006 -5.341 -2.573 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.530 -3.044 -2.771 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.583 -3.726 -3.584 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.687 -5.339 -4.328 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.839 -4.023 -5.173 1.00 0.00 H new ATOM 366 N SER A 26 13.498 -7.757 -4.281 1.00 0.00 N ATOM 367 CA SER A 26 13.968 -9.089 -3.920 1.00 0.00 C ATOM 368 C SER A 26 14.684 -9.067 -2.572 1.00 0.00 C ATOM 369 O SER A 26 15.844 -9.466 -2.466 1.00 0.00 O ATOM 370 CB SER A 26 14.904 -9.633 -5.002 1.00 0.00 C ATOM 371 OG SER A 26 15.176 -11.008 -4.798 1.00 0.00 O ATOM 0 H SER A 26 14.139 -7.230 -4.874 1.00 0.00 H new ATOM 0 HA SER A 26 13.101 -9.744 -3.838 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.452 -9.490 -5.983 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.837 -9.070 -4.996 1.00 0.00 H new ATOM 0 HG SER A 26 15.626 -11.128 -3.936 1.00 0.00 H new ATOM 377 N VAL A 27 13.984 -8.597 -1.545 1.00 0.00 N ATOM 378 CA VAL A 27 14.551 -8.523 -0.204 1.00 0.00 C ATOM 379 C VAL A 27 13.533 -7.983 0.795 1.00 0.00 C ATOM 380 O VAL A 27 13.461 -8.442 1.935 1.00 0.00 O ATOM 381 CB VAL A 27 15.811 -7.635 -0.174 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.474 -6.209 -0.586 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.455 -7.662 1.204 1.00 0.00 C ATOM 0 H VAL A 27 13.023 -8.262 -1.616 1.00 0.00 H new ATOM 0 HA VAL A 27 14.827 -9.539 0.079 1.00 0.00 H new ATOM 0 HB VAL A 27 16.528 -8.035 -0.891 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.377 -5.599 -0.558 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.067 -6.209 -1.597 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.736 -5.796 0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.342 -7.029 1.203 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.746 -7.292 1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.739 -8.684 1.453 1.00 0.00 H new ATOM 393 N SER A 28 12.748 -7.005 0.358 1.00 0.00 N ATOM 394 CA SER A 28 11.732 -6.400 1.212 1.00 0.00 C ATOM 395 C SER A 28 10.405 -6.273 0.471 1.00 0.00 C ATOM 396 O SER A 28 10.096 -5.224 -0.094 1.00 0.00 O ATOM 397 CB SER A 28 12.195 -5.024 1.693 1.00 0.00 C ATOM 398 OG SER A 28 12.365 -4.133 0.604 1.00 0.00 O ATOM 0 H SER A 28 12.795 -6.614 -0.583 1.00 0.00 H new ATOM 0 HA SER A 28 11.585 -7.048 2.076 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.465 -4.615 2.391 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.135 -5.123 2.236 1.00 0.00 H new ATOM 0 HG SER A 28 11.610 -4.224 -0.014 1.00 0.00 H new ATOM 404 N SER A 29 9.623 -7.348 0.480 1.00 0.00 N ATOM 405 CA SER A 29 8.328 -7.356 -0.191 1.00 0.00 C ATOM 406 C SER A 29 7.272 -6.657 0.659 1.00 0.00 C ATOM 407 O SER A 29 6.512 -7.305 1.379 1.00 0.00 O ATOM 408 CB SER A 29 7.893 -8.792 -0.487 1.00 0.00 C ATOM 409 OG SER A 29 7.082 -8.851 -1.648 1.00 0.00 O ATOM 0 H SER A 29 9.863 -8.224 0.944 1.00 0.00 H new ATOM 0 HA SER A 29 8.429 -6.814 -1.131 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.773 -9.421 -0.622 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.343 -9.192 0.365 1.00 0.00 H new ATOM 0 HG SER A 29 6.211 -9.238 -1.419 1.00 0.00 H new ATOM 415 N HIS A 30 7.230 -5.332 0.570 1.00 0.00 N ATOM 416 CA HIS A 30 6.266 -4.545 1.330 1.00 0.00 C ATOM 417 C HIS A 30 4.860 -4.709 0.764 1.00 0.00 C ATOM 418 O HIS A 30 4.465 -3.997 -0.159 1.00 0.00 O ATOM 419 CB HIS A 30 6.663 -3.067 1.321 1.00 0.00 C ATOM 420 CG HIS A 30 7.898 -2.775 2.114 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.063 -1.621 2.853 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.034 -3.493 2.284 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.247 -1.643 3.441 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.854 -2.768 3.112 1.00 0.00 N ATOM 0 H HIS A 30 7.852 -4.781 -0.021 1.00 0.00 H new ATOM 0 HA HIS A 30 6.268 -4.909 2.357 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.819 -2.747 0.291 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.838 -2.475 1.717 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.379 -0.869 2.933 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.254 -4.457 1.849 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.649 -0.872 4.081 1.00 0.00 H new ATOM 433 N TYR A 31 4.108 -5.651 1.323 1.00 0.00 N ATOM 434 CA TYR A 31 2.745 -5.908 0.875 1.00 0.00 C ATOM 435 C TYR A 31 1.759 -4.979 1.575 1.00 0.00 C ATOM 436 O TYR A 31 2.031 -4.477 2.666 1.00 0.00 O ATOM 437 CB TYR A 31 2.365 -7.366 1.138 1.00 0.00 C ATOM 438 CG TYR A 31 2.907 -8.330 0.107 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.616 -8.169 -1.242 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.709 -9.400 0.483 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.110 -9.048 -2.187 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.207 -10.283 -0.457 1.00 0.00 C ATOM 443 CZ TYR A 31 3.904 -10.103 -1.790 1.00 0.00 C ATOM 444 OH TYR A 31 4.398 -10.980 -2.728 1.00 0.00 O ATOM 0 H TYR A 31 4.420 -6.249 2.088 1.00 0.00 H new ATOM 0 HA TYR A 31 2.699 -5.716 -0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.732 -7.656 2.122 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.279 -7.450 1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.994 -7.344 -1.557 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.947 -9.544 1.526 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.875 -8.909 -3.232 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.830 -11.110 -0.149 1.00 0.00 H new ATOM 0 HH TYR A 31 4.939 -11.665 -2.283 1.00 0.00 H new ATOM 454 N CYS A 32 0.613 -4.753 0.941 1.00 0.00 N ATOM 455 CA CYS A 32 -0.413 -3.885 1.504 1.00 0.00 C ATOM 456 C CYS A 32 -1.446 -4.696 2.276 1.00 0.00 C ATOM 457 O CYS A 32 -1.902 -5.741 1.813 1.00 0.00 O ATOM 458 CB CYS A 32 -1.099 -3.087 0.393 1.00 0.00 C ATOM 459 SG CYS A 32 -0.457 -1.395 0.189 1.00 0.00 S ATOM 0 H CYS A 32 0.372 -5.159 0.037 1.00 0.00 H new ATOM 0 HA CYS A 32 0.069 -3.193 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.985 -3.624 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.167 -3.036 0.603 1.00 0.00 H new ATOM 464 N THR A 33 -1.815 -4.207 3.454 1.00 0.00 N ATOM 465 CA THR A 33 -2.798 -4.886 4.289 1.00 0.00 C ATOM 466 C THR A 33 -4.196 -4.310 4.068 1.00 0.00 C ATOM 467 O THR A 33 -5.116 -4.584 4.839 1.00 0.00 O ATOM 468 CB THR A 33 -2.414 -4.769 5.765 1.00 0.00 C ATOM 469 OG1 THR A 33 -2.743 -3.486 6.268 1.00 0.00 O ATOM 470 CG2 THR A 33 -0.940 -4.998 6.019 1.00 0.00 C ATOM 0 H THR A 33 -1.448 -3.343 3.852 1.00 0.00 H new ATOM 0 HA THR A 33 -2.810 -5.938 4.006 1.00 0.00 H new ATOM 0 HB THR A 33 -2.979 -5.550 6.274 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.492 -3.431 7.214 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.735 -4.901 7.085 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.665 -5.999 5.686 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.357 -4.260 5.469 1.00 0.00 H new ATOM 478 N GLY A 34 -4.350 -3.513 3.011 1.00 0.00 N ATOM 479 CA GLY A 34 -5.640 -2.913 2.711 1.00 0.00 C ATOM 480 C GLY A 34 -6.300 -2.293 3.929 1.00 0.00 C ATOM 481 O GLY A 34 -7.526 -2.222 4.010 1.00 0.00 O ATOM 0 H GLY A 34 -3.604 -3.273 2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.510 -2.148 1.945 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.300 -3.673 2.293 1.00 0.00 H new ATOM 485 N ARG A 35 -5.485 -1.846 4.881 1.00 0.00 N ATOM 486 CA ARG A 35 -5.999 -1.234 6.101 1.00 0.00 C ATOM 487 C ARG A 35 -5.597 0.235 6.192 1.00 0.00 C ATOM 488 O ARG A 35 -6.358 1.067 6.685 1.00 0.00 O ATOM 489 CB ARG A 35 -5.488 -1.990 7.329 1.00 0.00 C ATOM 490 CG ARG A 35 -6.389 -3.138 7.755 1.00 0.00 C ATOM 491 CD ARG A 35 -7.339 -2.718 8.864 1.00 0.00 C ATOM 492 NE ARG A 35 -8.219 -3.810 9.274 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.264 -4.227 8.562 1.00 0.00 C ATOM 494 NH1 ARG A 35 -9.563 -3.646 7.407 1.00 0.00 N ATOM 495 NH2 ARG A 35 -10.012 -5.227 9.008 1.00 0.00 N ATOM 0 H ARG A 35 -4.468 -1.896 4.830 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.087 -1.290 6.071 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.492 -2.380 7.117 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.387 -1.291 8.159 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.962 -3.490 6.897 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.778 -3.974 8.095 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.763 -2.374 9.723 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.941 -1.875 8.526 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.021 -4.280 10.157 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.991 -2.876 7.060 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.365 -3.970 6.866 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.787 -5.676 9.896 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.813 -5.547 8.463 1.00 0.00 H new ATOM 509 N SER A 36 -4.397 0.547 5.715 1.00 0.00 N ATOM 510 CA SER A 36 -3.896 1.916 5.745 1.00 0.00 C ATOM 511 C SER A 36 -3.297 2.308 4.398 1.00 0.00 C ATOM 512 O SER A 36 -2.822 1.456 3.647 1.00 0.00 O ATOM 513 CB SER A 36 -2.846 2.071 6.846 1.00 0.00 C ATOM 514 OG SER A 36 -3.439 2.500 8.060 1.00 0.00 O ATOM 0 H SER A 36 -3.754 -0.129 5.303 1.00 0.00 H new ATOM 0 HA SER A 36 -4.736 2.579 5.955 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.336 1.121 7.003 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.090 2.791 6.533 1.00 0.00 H new ATOM 0 HG SER A 36 -2.747 2.590 8.748 1.00 0.00 H new ATOM 520 N CYS A 37 -3.321 3.604 4.099 1.00 0.00 N ATOM 521 CA CYS A 37 -2.777 4.108 2.844 1.00 0.00 C ATOM 522 C CYS A 37 -1.253 4.029 2.839 1.00 0.00 C ATOM 523 O CYS A 37 -0.628 3.973 1.780 1.00 0.00 O ATOM 524 CB CYS A 37 -3.225 5.552 2.612 1.00 0.00 C ATOM 525 SG CYS A 37 -3.522 5.967 0.862 1.00 0.00 S ATOM 0 H CYS A 37 -3.711 4.323 4.709 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.157 3.483 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.139 5.733 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.466 6.225 3.010 1.00 0.00 H new ATOM 530 N GLU A 38 -0.660 4.022 4.030 1.00 0.00 N ATOM 531 CA GLU A 38 0.790 3.947 4.160 1.00 0.00 C ATOM 532 C GLU A 38 1.242 2.504 4.356 1.00 0.00 C ATOM 533 O GLU A 38 0.773 1.813 5.260 1.00 0.00 O ATOM 534 CB GLU A 38 1.263 4.806 5.335 1.00 0.00 C ATOM 535 CG GLU A 38 0.725 6.227 5.305 1.00 0.00 C ATOM 536 CD GLU A 38 0.326 6.728 6.679 1.00 0.00 C ATOM 537 OE1 GLU A 38 -0.853 7.098 6.857 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.194 6.750 7.578 1.00 0.00 O ATOM 0 H GLU A 38 -1.162 4.067 4.917 1.00 0.00 H new ATOM 0 HA GLU A 38 1.234 4.327 3.240 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.958 4.331 6.267 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.353 4.839 5.335 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.483 6.890 4.886 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.139 6.271 4.641 1.00 0.00 H new ATOM 545 N CYS A 39 2.156 2.054 3.501 1.00 0.00 N ATOM 546 CA CYS A 39 2.670 0.691 3.580 1.00 0.00 C ATOM 547 C CYS A 39 3.313 0.427 4.940 1.00 0.00 C ATOM 548 O CYS A 39 3.902 1.325 5.542 1.00 0.00 O ATOM 549 CB CYS A 39 3.685 0.443 2.461 1.00 0.00 C ATOM 550 SG CYS A 39 3.276 -0.971 1.387 1.00 0.00 S ATOM 0 H CYS A 39 2.555 2.613 2.747 1.00 0.00 H new ATOM 0 HA CYS A 39 1.832 0.004 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.761 1.341 1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.666 0.276 2.905 1.00 0.00 H new ATOM 555 N PRO A 40 3.209 -0.815 5.444 1.00 0.00 N ATOM 556 CA PRO A 40 3.784 -1.192 6.739 1.00 0.00 C ATOM 557 C PRO A 40 5.304 -1.296 6.690 1.00 0.00 C ATOM 558 O PRO A 40 5.915 -1.116 5.637 1.00 0.00 O ATOM 559 CB PRO A 40 3.163 -2.562 7.014 1.00 0.00 C ATOM 560 CG PRO A 40 2.877 -3.123 5.665 1.00 0.00 C ATOM 561 CD PRO A 40 2.523 -1.948 4.793 1.00 0.00 C ATOM 0 HA PRO A 40 3.575 -0.451 7.510 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.846 -3.202 7.573 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.253 -2.473 7.607 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.744 -3.654 5.271 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.056 -3.839 5.706 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.867 -2.090 3.769 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.445 -1.792 4.748 1.00 0.00 H new ATOM 569 N SER A 41 5.909 -1.588 7.837 1.00 0.00 N ATOM 570 CA SER A 41 7.359 -1.717 7.925 1.00 0.00 C ATOM 571 C SER A 41 7.773 -3.184 7.950 1.00 0.00 C ATOM 572 O SER A 41 8.753 -3.552 8.598 1.00 0.00 O ATOM 573 CB SER A 41 7.879 -1.007 9.176 1.00 0.00 C ATOM 574 OG SER A 41 7.953 0.394 8.975 1.00 0.00 O ATOM 0 H SER A 41 5.418 -1.740 8.718 1.00 0.00 H new ATOM 0 HA SER A 41 7.796 -1.250 7.042 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.223 -1.222 10.019 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.865 -1.393 9.433 1.00 0.00 H new ATOM 0 HG SER A 41 8.287 0.824 9.790 1.00 0.00 H new ATOM 580 N TYR A 42 7.020 -4.018 7.240 1.00 0.00 N ATOM 581 CA TYR A 42 7.309 -5.446 7.181 1.00 0.00 C ATOM 582 C TYR A 42 7.921 -5.823 5.833 1.00 0.00 C ATOM 583 O TYR A 42 7.207 -6.190 4.899 1.00 0.00 O ATOM 584 CB TYR A 42 6.033 -6.256 7.418 1.00 0.00 C ATOM 585 CG TYR A 42 5.777 -6.571 8.875 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.150 -5.649 9.704 1.00 0.00 C ATOM 587 CD2 TYR A 42 6.163 -7.789 9.420 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.915 -5.933 11.036 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.930 -8.080 10.751 1.00 0.00 C ATOM 590 CZ TYR A 42 5.306 -7.149 11.555 1.00 0.00 C ATOM 591 OH TYR A 42 5.073 -7.435 12.880 1.00 0.00 O ATOM 0 H TYR A 42 6.206 -3.730 6.698 1.00 0.00 H new ATOM 0 HA TYR A 42 8.030 -5.678 7.965 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.182 -5.703 7.020 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.096 -7.190 6.859 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.841 -4.696 9.301 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.653 -8.520 8.794 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.427 -5.205 11.668 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.235 -9.032 11.160 1.00 0.00 H new ATOM 0 HH TYR A 42 5.409 -8.333 13.085 1.00 0.00 H new ATOM 601 N PRO A 43 9.257 -5.738 5.715 1.00 0.00 N ATOM 602 CA PRO A 43 9.962 -6.072 4.473 1.00 0.00 C ATOM 603 C PRO A 43 9.924 -7.566 4.170 1.00 0.00 C ATOM 604 O PRO A 43 10.730 -8.336 4.692 1.00 0.00 O ATOM 605 CB PRO A 43 11.399 -5.618 4.745 1.00 0.00 C ATOM 606 CG PRO A 43 11.537 -5.664 6.227 1.00 0.00 C ATOM 607 CD PRO A 43 10.184 -5.309 6.779 1.00 0.00 C ATOM 0 HA PRO A 43 9.507 -5.593 3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.120 -6.275 4.260 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.576 -4.613 4.362 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.847 -6.655 6.560 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.296 -4.961 6.571 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.985 -5.826 7.718 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.099 -4.241 6.979 1.00 0.00 H new ATOM 615 N GLY A 44 8.983 -7.968 3.323 1.00 0.00 N ATOM 616 CA GLY A 44 8.857 -9.369 2.965 1.00 0.00 C ATOM 617 C GLY A 44 7.688 -10.042 3.657 1.00 0.00 C ATOM 618 O GLY A 44 6.997 -9.366 4.448 1.00 0.00 O ATOM 619 OXT GLY A 44 7.464 -11.245 3.408 1.00 0.00 O ATOM 0 H GLY A 44 8.305 -7.349 2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.735 -9.455 1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.778 -9.891 3.224 1.00 0.00 H new