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 -60:sc= 0.346 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0393 USER MOD Single : A 12 GLN : amide:sc= -0.448 X(o=-0.45,f=-0.63!) USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0195 (180deg=-0.202) USER MOD Single : A 16 LYS NZ :NH3+ 149:sc= 0.0155 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 71:sc= -0.0407 USER MOD Single : A 21 THR OG1 : rot 170:sc= 0 USER MOD Single : A 25 THR OG1 : rot -150:sc= -0.107 USER MOD Single : A 26 SER OG : rot -54:sc= 0.0198 USER MOD Single : A 28 SER OG : rot 100:sc= 0 USER MOD Single : A 29 SER OG : rot -73:sc= 1.09 USER MOD Single : A 30 HIS : no HE2:sc= -3.36 X(o=-3.4,f=-3.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -36:sc= 0.54 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 -8.686 11.261 0.110 1.00 0.00 N ATOM 43 CA CYS A 4 -7.711 10.413 -0.564 1.00 0.00 C ATOM 44 C CYS A 4 -6.388 10.394 0.193 1.00 0.00 C ATOM 45 O CYS A 4 -5.644 11.375 0.187 1.00 0.00 O ATOM 46 CB CYS A 4 -7.480 10.900 -1.995 1.00 0.00 C ATOM 47 SG CYS A 4 -9.001 11.051 -2.986 1.00 0.00 S ATOM 0 HA CYS A 4 -8.111 9.399 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.984 11.870 -1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.800 10.211 -2.496 1.00 0.00 H new ATOM 52 N THR A 5 -6.097 9.270 0.838 1.00 0.00 N ATOM 53 CA THR A 5 -4.859 9.123 1.594 1.00 0.00 C ATOM 54 C THR A 5 -3.705 8.757 0.665 1.00 0.00 C ATOM 55 O THR A 5 -3.225 7.625 0.669 1.00 0.00 O ATOM 56 CB THR A 5 -5.021 8.058 2.681 1.00 0.00 C ATOM 57 OG1 THR A 5 -3.771 7.752 3.275 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.615 6.764 2.169 1.00 0.00 C ATOM 0 H THR A 5 -6.701 8.448 0.853 1.00 0.00 H new ATOM 0 HA THR A 5 -4.632 10.077 2.070 1.00 0.00 H new ATOM 0 HB THR A 5 -5.708 8.491 3.408 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.160 7.406 2.591 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.702 6.053 2.991 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.603 6.958 1.750 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.969 6.348 1.396 1.00 0.00 H new ATOM 66 N THR A 6 -3.270 9.726 -0.137 1.00 0.00 N ATOM 67 CA THR A 6 -2.177 9.515 -1.083 1.00 0.00 C ATOM 68 C THR A 6 -1.006 8.784 -0.431 1.00 0.00 C ATOM 69 O THR A 6 -0.507 9.196 0.616 1.00 0.00 O ATOM 70 CB THR A 6 -1.704 10.853 -1.652 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.886 11.892 -0.706 1.00 0.00 O ATOM 72 CG2 THR A 6 -2.427 11.253 -2.919 1.00 0.00 C ATOM 0 H THR A 6 -3.660 10.669 -0.150 1.00 0.00 H new ATOM 0 HA THR A 6 -2.555 8.892 -1.893 1.00 0.00 H new ATOM 0 HB THR A 6 -0.649 10.712 -1.885 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.576 12.740 -1.088 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.044 12.211 -3.270 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.265 10.495 -3.685 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.494 11.342 -2.716 1.00 0.00 H new ATOM 80 N GLY A 7 -0.575 7.696 -1.061 1.00 0.00 N ATOM 81 CA GLY A 7 0.532 6.920 -0.535 1.00 0.00 C ATOM 82 C GLY A 7 0.991 5.843 -1.501 1.00 0.00 C ATOM 83 O GLY A 7 0.606 5.853 -2.671 1.00 0.00 O ATOM 0 H GLY A 7 -0.974 7.337 -1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.366 7.585 -0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.234 6.458 0.406 1.00 0.00 H new ATOM 87 N PRO A 8 1.819 4.891 -1.040 1.00 0.00 N ATOM 88 CA PRO A 8 2.322 3.806 -1.886 1.00 0.00 C ATOM 89 C PRO A 8 1.253 2.758 -2.179 1.00 0.00 C ATOM 90 O PRO A 8 1.284 2.100 -3.219 1.00 0.00 O ATOM 91 CB PRO A 8 3.448 3.203 -1.047 1.00 0.00 C ATOM 92 CG PRO A 8 3.052 3.477 0.362 1.00 0.00 C ATOM 93 CD PRO A 8 2.330 4.798 0.342 1.00 0.00 C ATOM 0 HA PRO A 8 2.644 4.163 -2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.550 2.133 -1.230 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.409 3.660 -1.285 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.408 2.686 0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.926 3.520 1.011 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.521 4.824 1.072 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.000 5.625 0.579 1.00 0.00 H new ATOM 101 N CYS A 9 0.308 2.609 -1.256 1.00 0.00 N ATOM 102 CA CYS A 9 -0.773 1.642 -1.417 1.00 0.00 C ATOM 103 C CYS A 9 -2.074 2.339 -1.804 1.00 0.00 C ATOM 104 O CYS A 9 -3.163 1.878 -1.463 1.00 0.00 O ATOM 105 CB CYS A 9 -0.967 0.844 -0.124 1.00 0.00 C ATOM 106 SG CYS A 9 -0.591 -0.931 -0.285 1.00 0.00 S ATOM 0 H CYS A 9 0.269 3.145 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.500 0.957 -2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.332 1.270 0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.998 0.958 0.210 1.00 0.00 H new ATOM 111 N CYS A 10 -1.950 3.452 -2.519 1.00 0.00 N ATOM 112 CA CYS A 10 -3.113 4.217 -2.956 1.00 0.00 C ATOM 113 C CYS A 10 -3.162 4.298 -4.479 1.00 0.00 C ATOM 114 O CYS A 10 -2.325 4.951 -5.102 1.00 0.00 O ATOM 115 CB CYS A 10 -3.074 5.624 -2.356 1.00 0.00 C ATOM 116 SG CYS A 10 -4.559 6.068 -1.399 1.00 0.00 S ATOM 0 H CYS A 10 -1.055 3.845 -2.809 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.011 3.707 -2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.200 5.707 -1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.945 6.347 -3.161 1.00 0.00 H new ATOM 121 N ARG A 11 -4.145 3.629 -5.074 1.00 0.00 N ATOM 122 CA ARG A 11 -4.295 3.626 -6.525 1.00 0.00 C ATOM 123 C ARG A 11 -4.475 5.047 -7.059 1.00 0.00 C ATOM 124 O ARG A 11 -3.504 5.706 -7.429 1.00 0.00 O ATOM 125 CB ARG A 11 -5.479 2.745 -6.936 1.00 0.00 C ATOM 126 CG ARG A 11 -5.081 1.326 -7.308 1.00 0.00 C ATOM 127 CD ARG A 11 -4.949 1.161 -8.814 1.00 0.00 C ATOM 128 NE ARG A 11 -6.178 0.652 -9.418 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.243 0.134 -10.642 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.153 0.056 -11.396 1.00 0.00 N ATOM 131 NH2 ARG A 11 -7.401 -0.307 -11.115 1.00 0.00 N ATOM 0 H ARG A 11 -4.848 3.083 -4.575 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.385 3.214 -6.961 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.196 2.709 -6.116 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.987 3.205 -7.784 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.135 1.075 -6.829 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.826 0.627 -6.928 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.695 2.121 -9.263 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.128 0.479 -9.033 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.037 0.696 -8.869 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.260 0.394 -11.038 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.209 -0.342 -12.333 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.242 -0.249 -10.541 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.451 -0.704 -12.053 1.00 0.00 H new ATOM 145 N GLN A 12 -5.719 5.515 -7.097 1.00 0.00 N ATOM 146 CA GLN A 12 -6.016 6.857 -7.586 1.00 0.00 C ATOM 147 C GLN A 12 -6.666 7.707 -6.498 1.00 0.00 C ATOM 148 O GLN A 12 -6.619 8.936 -6.548 1.00 0.00 O ATOM 149 CB GLN A 12 -6.934 6.785 -8.808 1.00 0.00 C ATOM 150 CG GLN A 12 -6.670 7.876 -9.832 1.00 0.00 C ATOM 151 CD GLN A 12 -7.679 9.005 -9.754 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.975 9.515 -8.673 1.00 0.00 O ATOM 153 NE2 GLN A 12 -8.215 9.401 -10.903 1.00 0.00 N ATOM 0 H GLN A 12 -6.537 4.985 -6.795 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.075 7.326 -7.872 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.813 5.813 -9.286 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.971 6.851 -8.478 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.668 8.278 -9.679 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.691 7.443 -10.832 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.941 8.950 -11.776 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.901 10.156 -10.912 1.00 0.00 H new ATOM 162 N CYS A 13 -7.274 7.047 -5.514 1.00 0.00 N ATOM 163 CA CYS A 13 -7.935 7.745 -4.416 1.00 0.00 C ATOM 164 C CYS A 13 -8.628 6.755 -3.481 1.00 0.00 C ATOM 165 O CYS A 13 -9.703 7.037 -2.952 1.00 0.00 O ATOM 166 CB CYS A 13 -8.954 8.751 -4.963 1.00 0.00 C ATOM 167 SG CYS A 13 -8.420 10.489 -4.848 1.00 0.00 S ATOM 0 H CYS A 13 -7.322 6.030 -5.456 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.175 8.282 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.158 8.513 -6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.892 8.634 -4.420 1.00 0.00 H new ATOM 172 N LYS A 14 -8.008 5.595 -3.281 1.00 0.00 N ATOM 173 CA LYS A 14 -8.575 4.573 -2.411 1.00 0.00 C ATOM 174 C LYS A 14 -7.542 3.502 -2.079 1.00 0.00 C ATOM 175 O LYS A 14 -6.636 3.230 -2.868 1.00 0.00 O ATOM 176 CB LYS A 14 -9.797 3.932 -3.071 1.00 0.00 C ATOM 177 CG LYS A 14 -11.099 4.655 -2.772 1.00 0.00 C ATOM 178 CD LYS A 14 -12.265 3.685 -2.670 1.00 0.00 C ATOM 179 CE LYS A 14 -13.542 4.391 -2.245 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.457 4.902 -0.850 1.00 0.00 N ATOM 0 H LYS A 14 -7.117 5.342 -3.708 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.882 5.054 -1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.645 3.906 -4.150 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.880 2.898 -2.736 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.003 5.209 -1.838 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.299 5.385 -3.556 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.420 3.199 -3.633 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.025 2.901 -1.952 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.741 5.220 -2.924 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.382 3.702 -2.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.410 5.145 -0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.047 4.169 -0.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.855 5.750 -0.827 1.00 0.00 H new ATOM 194 N LEU A 15 -7.687 2.896 -0.906 1.00 0.00 N ATOM 195 CA LEU A 15 -6.773 1.851 -0.460 1.00 0.00 C ATOM 196 C LEU A 15 -6.717 0.708 -1.468 1.00 0.00 C ATOM 197 O LEU A 15 -7.739 0.108 -1.800 1.00 0.00 O ATOM 198 CB LEU A 15 -7.208 1.321 0.911 1.00 0.00 C ATOM 199 CG LEU A 15 -6.522 0.029 1.365 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.100 0.309 1.824 1.00 0.00 C ATOM 201 CD2 LEU A 15 -7.324 -0.636 2.475 1.00 0.00 C ATOM 0 H LEU A 15 -8.432 3.112 -0.244 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.776 2.283 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.019 2.093 1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.285 1.153 0.891 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.477 -0.654 0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.630 -0.622 2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.530 0.740 1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.118 1.010 2.658 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.823 -1.553 2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.401 0.042 3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.323 -0.874 2.110 1.00 0.00 H new ATOM 213 N LYS A 16 -5.514 0.406 -1.944 1.00 0.00 N ATOM 214 CA LYS A 16 -5.326 -0.673 -2.903 1.00 0.00 C ATOM 215 C LYS A 16 -5.728 -2.009 -2.283 1.00 0.00 C ATOM 216 O LYS A 16 -5.824 -2.129 -1.061 1.00 0.00 O ATOM 217 CB LYS A 16 -3.869 -0.727 -3.366 1.00 0.00 C ATOM 218 CG LYS A 16 -3.601 0.080 -4.626 1.00 0.00 C ATOM 219 CD LYS A 16 -2.141 -0.002 -5.040 1.00 0.00 C ATOM 220 CE LYS A 16 -1.634 1.333 -5.561 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.233 1.239 -6.060 1.00 0.00 N ATOM 0 H LYS A 16 -4.657 0.893 -1.681 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.961 -0.481 -3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.228 -0.358 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.591 -1.766 -3.544 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.231 -0.288 -5.436 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.874 1.122 -4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.537 -0.314 -4.188 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.023 -0.763 -5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.283 1.679 -6.365 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.687 2.077 -4.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.094 1.919 -6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.427 1.456 -5.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.053 0.276 -6.409 1.00 0.00 H new ATOM 235 N PRO A 17 -5.970 -3.035 -3.114 1.00 0.00 N ATOM 236 CA PRO A 17 -6.363 -4.362 -2.630 1.00 0.00 C ATOM 237 C PRO A 17 -5.403 -4.899 -1.573 1.00 0.00 C ATOM 238 O PRO A 17 -4.191 -4.938 -1.784 1.00 0.00 O ATOM 239 CB PRO A 17 -6.315 -5.232 -3.888 1.00 0.00 C ATOM 240 CG PRO A 17 -6.510 -4.280 -5.017 1.00 0.00 C ATOM 241 CD PRO A 17 -5.880 -2.985 -4.585 1.00 0.00 C ATOM 0 HA PRO A 17 -7.340 -4.346 -2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.362 -5.755 -3.971 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.095 -5.993 -3.873 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.044 -4.655 -5.928 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.570 -4.145 -5.234 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.846 -2.909 -4.922 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.412 -2.124 -4.991 1.00 0.00 H new ATOM 249 N ALA A 18 -5.952 -5.315 -0.434 1.00 0.00 N ATOM 250 CA ALA A 18 -5.145 -5.854 0.657 1.00 0.00 C ATOM 251 C ALA A 18 -4.193 -6.935 0.153 1.00 0.00 C ATOM 252 O ALA A 18 -4.523 -7.687 -0.763 1.00 0.00 O ATOM 253 CB ALA A 18 -6.045 -6.413 1.749 1.00 0.00 C ATOM 0 H ALA A 18 -6.954 -5.289 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.547 -5.042 1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.432 -6.812 2.557 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.684 -5.619 2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.665 -7.209 1.337 1.00 0.00 H new ATOM 259 N GLY A 19 -3.010 -7.005 0.754 1.00 0.00 N ATOM 260 CA GLY A 19 -2.032 -7.995 0.347 1.00 0.00 C ATOM 261 C GLY A 19 -1.388 -7.665 -0.987 1.00 0.00 C ATOM 262 O GLY A 19 -0.742 -8.516 -1.599 1.00 0.00 O ATOM 0 H GLY A 19 -2.712 -6.394 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.258 -8.071 1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.513 -8.971 0.282 1.00 0.00 H new ATOM 266 N THR A 20 -1.563 -6.426 -1.440 1.00 0.00 N ATOM 267 CA THR A 20 -0.993 -5.987 -2.708 1.00 0.00 C ATOM 268 C THR A 20 0.273 -5.167 -2.478 1.00 0.00 C ATOM 269 O THR A 20 0.215 -4.041 -1.984 1.00 0.00 O ATOM 270 CB THR A 20 -2.016 -5.165 -3.494 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.155 -5.949 -3.803 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.475 -4.613 -4.796 1.00 0.00 C ATOM 0 H THR A 20 -2.095 -5.709 -0.947 1.00 0.00 H new ATOM 0 HA THR A 20 -0.730 -6.872 -3.288 1.00 0.00 H new ATOM 0 HB THR A 20 -2.272 -4.328 -2.844 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.671 -6.112 -2.986 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.254 -4.041 -5.300 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.624 -3.964 -4.590 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.157 -5.436 -5.436 1.00 0.00 H new ATOM 280 N THR A 21 1.414 -5.740 -2.841 1.00 0.00 N ATOM 281 CA THR A 21 2.699 -5.067 -2.678 1.00 0.00 C ATOM 282 C THR A 21 2.673 -3.672 -3.296 1.00 0.00 C ATOM 283 O THR A 21 2.237 -3.495 -4.434 1.00 0.00 O ATOM 284 CB THR A 21 3.811 -5.898 -3.318 1.00 0.00 C ATOM 285 OG1 THR A 21 4.992 -5.130 -3.469 1.00 0.00 O ATOM 286 CG2 THR A 21 3.438 -6.443 -4.679 1.00 0.00 C ATOM 0 H THR A 21 1.477 -6.672 -3.251 1.00 0.00 H new ATOM 0 HA THR A 21 2.893 -4.964 -1.610 1.00 0.00 H new ATOM 0 HB THR A 21 3.973 -6.736 -2.640 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.733 -5.717 -3.728 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.270 -7.023 -5.079 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.560 -7.083 -4.587 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.215 -5.616 -5.353 1.00 0.00 H new ATOM 294 N CYS A 22 3.141 -2.685 -2.539 1.00 0.00 N ATOM 295 CA CYS A 22 3.172 -1.307 -3.013 1.00 0.00 C ATOM 296 C CYS A 22 4.571 -0.925 -3.485 1.00 0.00 C ATOM 297 O CYS A 22 4.730 -0.106 -4.391 1.00 0.00 O ATOM 298 CB CYS A 22 2.716 -0.354 -1.906 1.00 0.00 C ATOM 299 SG CYS A 22 3.757 -0.396 -0.411 1.00 0.00 S ATOM 0 H CYS A 22 3.504 -2.814 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 22 2.488 -1.225 -3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.704 0.663 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.691 -0.600 -1.629 1.00 0.00 H new ATOM 304 N TRP A 23 5.584 -1.524 -2.867 1.00 0.00 N ATOM 305 CA TRP A 23 6.970 -1.248 -3.225 1.00 0.00 C ATOM 306 C TRP A 23 7.476 -2.254 -4.250 1.00 0.00 C ATOM 307 O TRP A 23 7.843 -1.891 -5.367 1.00 0.00 O ATOM 308 CB TRP A 23 7.857 -1.280 -1.979 1.00 0.00 C ATOM 309 CG TRP A 23 9.150 -0.542 -2.152 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.375 0.539 -2.955 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.395 -0.831 -1.507 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.685 0.940 -2.849 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.332 0.114 -1.966 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.810 -1.797 -0.586 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.656 0.121 -1.535 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.124 -1.790 -0.159 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.034 -0.836 -0.633 1.00 0.00 C ATOM 0 H TRP A 23 5.470 -2.204 -2.115 1.00 0.00 H new ATOM 0 HA TRP A 23 7.014 -0.253 -3.667 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.310 -0.848 -1.141 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.071 -2.317 -1.720 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.632 1.010 -3.582 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.107 1.724 -3.346 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.116 -2.536 -0.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.359 0.855 -1.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.455 -2.532 0.552 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.054 -0.856 -0.279 1.00 0.00 H new ATOM 328 N ARG A 24 7.492 -3.521 -3.858 1.00 0.00 N ATOM 329 CA ARG A 24 7.951 -4.592 -4.736 1.00 0.00 C ATOM 330 C ARG A 24 9.418 -4.402 -5.107 1.00 0.00 C ATOM 331 O ARG A 24 9.793 -3.393 -5.704 1.00 0.00 O ATOM 332 CB ARG A 24 7.095 -4.644 -6.003 1.00 0.00 C ATOM 333 CG ARG A 24 7.089 -6.006 -6.677 1.00 0.00 C ATOM 334 CD ARG A 24 6.436 -5.946 -8.049 1.00 0.00 C ATOM 335 NE ARG A 24 4.980 -6.034 -7.966 1.00 0.00 N ATOM 336 CZ ARG A 24 4.320 -7.156 -7.689 1.00 0.00 C ATOM 337 NH1 ARG A 24 4.980 -8.286 -7.467 1.00 0.00 N ATOM 338 NH2 ARG A 24 2.995 -7.148 -7.633 1.00 0.00 N ATOM 0 H ARG A 24 7.192 -3.834 -2.935 1.00 0.00 H new ATOM 0 HA ARG A 24 7.851 -5.535 -4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.071 -4.368 -5.751 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.461 -3.900 -6.710 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.112 -6.369 -6.775 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.556 -6.721 -6.050 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.715 -5.016 -8.543 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.814 -6.761 -8.666 1.00 0.00 H new ATOM 0 HE ARG A 24 4.438 -5.186 -8.130 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.999 -8.298 -7.508 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.468 -9.142 -7.255 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.483 -6.282 -7.802 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.488 -8.007 -7.421 1.00 0.00 H new ATOM 352 N THR A 25 10.243 -5.381 -4.749 1.00 0.00 N ATOM 353 CA THR A 25 11.670 -5.324 -5.044 1.00 0.00 C ATOM 354 C THR A 25 12.339 -6.663 -4.752 1.00 0.00 C ATOM 355 O THR A 25 11.692 -7.604 -4.292 1.00 0.00 O ATOM 356 CB THR A 25 12.338 -4.218 -4.225 1.00 0.00 C ATOM 357 OG1 THR A 25 11.660 -4.023 -2.997 1.00 0.00 O ATOM 358 CG2 THR A 25 12.381 -2.886 -4.942 1.00 0.00 C ATOM 0 H THR A 25 9.948 -6.223 -4.254 1.00 0.00 H new ATOM 0 HA THR A 25 11.788 -5.102 -6.105 1.00 0.00 H new ATOM 0 HB THR A 25 13.361 -4.558 -4.061 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.757 -3.090 -2.715 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.867 -2.146 -4.306 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.942 -2.991 -5.871 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.365 -2.560 -5.166 1.00 0.00 H new ATOM 366 N SER A 26 13.638 -6.742 -5.020 1.00 0.00 N ATOM 367 CA SER A 26 14.394 -7.966 -4.785 1.00 0.00 C ATOM 368 C SER A 26 15.149 -7.895 -3.462 1.00 0.00 C ATOM 369 O SER A 26 16.216 -8.491 -3.311 1.00 0.00 O ATOM 370 CB SER A 26 15.375 -8.213 -5.933 1.00 0.00 C ATOM 371 OG SER A 26 15.722 -9.584 -6.023 1.00 0.00 O ATOM 0 H SER A 26 14.189 -5.972 -5.400 1.00 0.00 H new ATOM 0 HA SER A 26 13.688 -8.795 -4.735 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.930 -7.885 -6.872 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.275 -7.616 -5.781 1.00 0.00 H new ATOM 0 HG SER A 26 16.061 -9.893 -5.157 1.00 0.00 H new ATOM 377 N VAL A 27 14.589 -7.161 -2.505 1.00 0.00 N ATOM 378 CA VAL A 27 15.210 -7.011 -1.195 1.00 0.00 C ATOM 379 C VAL A 27 14.369 -7.675 -0.108 1.00 0.00 C ATOM 380 O VAL A 27 14.902 -8.196 0.871 1.00 0.00 O ATOM 381 CB VAL A 27 15.417 -5.525 -0.839 1.00 0.00 C ATOM 382 CG1 VAL A 27 14.084 -4.796 -0.775 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.172 -5.388 0.476 1.00 0.00 C ATOM 0 H VAL A 27 13.706 -6.661 -2.613 1.00 0.00 H new ATOM 0 HA VAL A 27 16.182 -7.502 -1.246 1.00 0.00 H new ATOM 0 HB VAL A 27 16.017 -5.066 -1.625 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.253 -3.749 -0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.588 -4.860 -1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.454 -5.256 -0.013 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.308 -4.332 0.709 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.603 -5.866 1.274 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.146 -5.868 0.388 1.00 0.00 H new ATOM 393 N SER A 28 13.052 -7.651 -0.287 1.00 0.00 N ATOM 394 CA SER A 28 12.138 -8.251 0.679 1.00 0.00 C ATOM 395 C SER A 28 10.691 -8.120 0.216 1.00 0.00 C ATOM 396 O SER A 28 9.885 -9.031 0.400 1.00 0.00 O ATOM 397 CB SER A 28 12.307 -7.595 2.050 1.00 0.00 C ATOM 398 OG SER A 28 11.262 -7.973 2.930 1.00 0.00 O ATOM 0 H SER A 28 12.594 -7.223 -1.092 1.00 0.00 H new ATOM 0 HA SER A 28 12.380 -9.311 0.758 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.268 -7.882 2.478 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.318 -6.511 1.939 1.00 0.00 H new ATOM 0 HG SER A 28 11.578 -8.682 3.528 1.00 0.00 H new ATOM 404 N SER A 29 10.370 -6.979 -0.385 1.00 0.00 N ATOM 405 CA SER A 29 9.021 -6.723 -0.876 1.00 0.00 C ATOM 406 C SER A 29 8.017 -6.710 0.273 1.00 0.00 C ATOM 407 O SER A 29 8.166 -7.445 1.249 1.00 0.00 O ATOM 408 CB SER A 29 8.620 -7.777 -1.912 1.00 0.00 C ATOM 409 OG SER A 29 8.077 -8.929 -1.289 1.00 0.00 O ATOM 0 H SER A 29 11.027 -6.215 -0.544 1.00 0.00 H new ATOM 0 HA SER A 29 9.015 -5.742 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.888 -7.354 -2.600 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.491 -8.057 -2.505 1.00 0.00 H new ATOM 0 HG SER A 29 8.796 -9.438 -0.859 1.00 0.00 H new ATOM 415 N HIS A 30 6.995 -5.869 0.150 1.00 0.00 N ATOM 416 CA HIS A 30 5.966 -5.759 1.178 1.00 0.00 C ATOM 417 C HIS A 30 4.592 -6.105 0.612 1.00 0.00 C ATOM 418 O HIS A 30 4.480 -6.608 -0.506 1.00 0.00 O ATOM 419 CB HIS A 30 5.950 -4.345 1.762 1.00 0.00 C ATOM 420 CG HIS A 30 7.302 -3.854 2.179 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.538 -3.239 3.391 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.495 -3.889 1.539 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.816 -2.916 3.478 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.418 -3.300 2.368 1.00 0.00 N ATOM 0 H HIS A 30 6.857 -5.254 -0.652 1.00 0.00 H new ATOM 0 HA HIS A 30 6.201 -6.469 1.971 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.536 -3.660 1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.283 -4.324 2.624 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.835 -3.061 4.108 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.685 -4.303 0.560 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.288 -2.422 4.315 1.00 0.00 H new ATOM 433 N TYR A 31 3.551 -5.831 1.390 1.00 0.00 N ATOM 434 CA TYR A 31 2.183 -6.111 0.967 1.00 0.00 C ATOM 435 C TYR A 31 1.210 -5.117 1.589 1.00 0.00 C ATOM 436 O TYR A 31 1.426 -4.638 2.703 1.00 0.00 O ATOM 437 CB TYR A 31 1.791 -7.538 1.355 1.00 0.00 C ATOM 438 CG TYR A 31 2.259 -8.584 0.369 1.00 0.00 C ATOM 439 CD1 TYR A 31 1.919 -8.500 -0.975 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.042 -9.655 0.782 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.346 -9.453 -1.880 1.00 0.00 C ATOM 442 CE2 TYR A 31 3.473 -10.612 -0.116 1.00 0.00 C ATOM 443 CZ TYR A 31 3.122 -10.507 -1.446 1.00 0.00 C ATOM 444 OH TYR A 31 3.549 -11.458 -2.343 1.00 0.00 O ATOM 0 H TYR A 31 3.628 -5.415 2.318 1.00 0.00 H new ATOM 0 HA TYR A 31 2.134 -6.010 -0.117 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.206 -7.765 2.337 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.706 -7.596 1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.311 -7.676 -1.318 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.318 -9.741 1.823 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.073 -9.373 -2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.082 -11.438 0.221 1.00 0.00 H new ATOM 0 HH TYR A 31 4.086 -12.131 -1.875 1.00 0.00 H new ATOM 454 N CYS A 32 0.137 -4.808 0.867 1.00 0.00 N ATOM 455 CA CYS A 32 -0.862 -3.870 1.358 1.00 0.00 C ATOM 456 C CYS A 32 -1.530 -4.404 2.617 1.00 0.00 C ATOM 457 O CYS A 32 -1.949 -5.560 2.670 1.00 0.00 O ATOM 458 CB CYS A 32 -1.916 -3.598 0.282 1.00 0.00 C ATOM 459 SG CYS A 32 -2.362 -1.840 0.109 1.00 0.00 S ATOM 0 H CYS A 32 -0.061 -5.193 -0.057 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.357 -2.935 1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.546 -3.964 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.815 -4.169 0.516 1.00 0.00 H new ATOM 464 N THR A 33 -1.629 -3.551 3.628 1.00 0.00 N ATOM 465 CA THR A 33 -2.251 -3.928 4.891 1.00 0.00 C ATOM 466 C THR A 33 -3.773 -3.974 4.766 1.00 0.00 C ATOM 467 O THR A 33 -4.469 -4.329 5.717 1.00 0.00 O ATOM 468 CB THR A 33 -1.857 -2.935 5.981 1.00 0.00 C ATOM 469 OG1 THR A 33 -2.404 -3.316 7.231 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.319 -1.525 5.686 1.00 0.00 C ATOM 0 H THR A 33 -1.286 -2.591 3.598 1.00 0.00 H new ATOM 0 HA THR A 33 -1.898 -4.925 5.156 1.00 0.00 H new ATOM 0 HB THR A 33 -0.768 -2.949 6.012 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.290 -3.711 7.094 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.010 -0.864 6.496 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.875 -1.185 4.750 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.405 -1.509 5.599 1.00 0.00 H new ATOM 478 N GLY A 34 -4.288 -3.609 3.593 1.00 0.00 N ATOM 479 CA GLY A 34 -5.724 -3.615 3.384 1.00 0.00 C ATOM 480 C GLY A 34 -6.465 -2.766 4.403 1.00 0.00 C ATOM 481 O GLY A 34 -7.646 -2.993 4.667 1.00 0.00 O ATOM 0 H GLY A 34 -3.738 -3.311 2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.943 -3.247 2.382 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.091 -4.640 3.435 1.00 0.00 H new ATOM 485 N ARG A 35 -5.770 -1.788 4.978 1.00 0.00 N ATOM 486 CA ARG A 35 -6.371 -0.906 5.973 1.00 0.00 C ATOM 487 C ARG A 35 -6.185 0.559 5.592 1.00 0.00 C ATOM 488 O ARG A 35 -7.115 1.360 5.689 1.00 0.00 O ATOM 489 CB ARG A 35 -5.761 -1.168 7.351 1.00 0.00 C ATOM 490 CG ARG A 35 -6.713 -0.886 8.502 1.00 0.00 C ATOM 491 CD ARG A 35 -6.627 0.563 8.954 1.00 0.00 C ATOM 492 NE ARG A 35 -5.639 0.749 10.014 1.00 0.00 N ATOM 493 CZ ARG A 35 -5.604 1.811 10.816 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.497 2.783 10.682 1.00 0.00 N ATOM 495 NH2 ARG A 35 -4.672 1.901 11.755 1.00 0.00 N ATOM 0 H ARG A 35 -4.791 -1.587 4.772 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.440 -1.118 6.008 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.438 -2.208 7.404 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.870 -0.551 7.468 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.734 -1.112 8.195 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.479 -1.544 9.339 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.368 1.193 8.103 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.604 0.891 9.308 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.935 0.023 10.147 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.216 2.719 9.961 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.465 3.594 11.300 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.983 1.157 11.862 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.644 2.714 12.370 1.00 0.00 H new ATOM 509 N SER A 36 -4.979 0.899 5.158 1.00 0.00 N ATOM 510 CA SER A 36 -4.665 2.267 4.758 1.00 0.00 C ATOM 511 C SER A 36 -3.688 2.278 3.587 1.00 0.00 C ATOM 512 O SER A 36 -3.014 1.284 3.319 1.00 0.00 O ATOM 513 CB SER A 36 -4.076 3.043 5.937 1.00 0.00 C ATOM 514 OG SER A 36 -2.710 2.716 6.132 1.00 0.00 O ATOM 0 H SER A 36 -4.200 0.246 5.073 1.00 0.00 H new ATOM 0 HA SER A 36 -5.590 2.749 4.442 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.175 4.114 5.757 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.640 2.818 6.842 1.00 0.00 H new ATOM 0 HG SER A 36 -2.356 3.226 6.890 1.00 0.00 H new ATOM 520 N CYS A 37 -3.615 3.409 2.891 1.00 0.00 N ATOM 521 CA CYS A 37 -2.718 3.544 1.749 1.00 0.00 C ATOM 522 C CYS A 37 -1.263 3.631 2.205 1.00 0.00 C ATOM 523 O CYS A 37 -0.346 3.330 1.441 1.00 0.00 O ATOM 524 CB CYS A 37 -3.086 4.781 0.928 1.00 0.00 C ATOM 525 SG CYS A 37 -4.664 4.628 0.029 1.00 0.00 S ATOM 0 H CYS A 37 -4.165 4.243 3.098 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.829 2.658 1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.140 5.643 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.289 4.980 0.212 1.00 0.00 H new ATOM 530 N GLU A 38 -1.058 4.042 3.453 1.00 0.00 N ATOM 531 CA GLU A 38 0.285 4.163 4.006 1.00 0.00 C ATOM 532 C GLU A 38 0.867 2.787 4.315 1.00 0.00 C ATOM 533 O GLU A 38 0.562 2.190 5.347 1.00 0.00 O ATOM 534 CB GLU A 38 0.264 5.018 5.274 1.00 0.00 C ATOM 535 CG GLU A 38 -0.056 6.481 5.016 1.00 0.00 C ATOM 536 CD GLU A 38 1.187 7.319 4.794 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.150 6.805 4.186 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.199 8.491 5.228 1.00 0.00 O ATOM 0 H GLU A 38 -1.805 4.296 4.099 1.00 0.00 H new ATOM 0 HA GLU A 38 0.917 4.649 3.262 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.473 4.610 5.965 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.234 4.948 5.765 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.703 6.559 4.142 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.614 6.882 5.862 1.00 0.00 H new ATOM 545 N CYS A 39 1.705 2.288 3.411 1.00 0.00 N ATOM 546 CA CYS A 39 2.328 0.981 3.585 1.00 0.00 C ATOM 547 C CYS A 39 3.144 0.931 4.875 1.00 0.00 C ATOM 548 O CYS A 39 3.759 1.922 5.269 1.00 0.00 O ATOM 549 CB CYS A 39 3.223 0.656 2.386 1.00 0.00 C ATOM 550 SG CYS A 39 2.415 -0.368 1.113 1.00 0.00 S ATOM 0 H CYS A 39 1.968 2.769 2.551 1.00 0.00 H new ATOM 0 HA CYS A 39 1.536 0.235 3.651 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.555 1.589 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.115 0.139 2.741 1.00 0.00 H new ATOM 555 N PRO A 40 3.161 -0.230 5.554 1.00 0.00 N ATOM 556 CA PRO A 40 3.906 -0.403 6.804 1.00 0.00 C ATOM 557 C PRO A 40 5.411 -0.491 6.574 1.00 0.00 C ATOM 558 O PRO A 40 5.879 -0.460 5.436 1.00 0.00 O ATOM 559 CB PRO A 40 3.371 -1.726 7.351 1.00 0.00 C ATOM 560 CG PRO A 40 2.948 -2.488 6.144 1.00 0.00 C ATOM 561 CD PRO A 40 2.455 -1.464 5.156 1.00 0.00 C ATOM 0 HA PRO A 40 3.771 0.441 7.481 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.137 -2.263 7.910 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.535 -1.565 8.031 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.780 -3.058 5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.162 -3.203 6.390 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.692 -1.749 4.131 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.373 -1.342 5.211 1.00 0.00 H new ATOM 569 N SER A 41 6.164 -0.603 7.663 1.00 0.00 N ATOM 570 CA SER A 41 7.617 -0.697 7.581 1.00 0.00 C ATOM 571 C SER A 41 8.089 -2.114 7.894 1.00 0.00 C ATOM 572 O SER A 41 9.179 -2.311 8.431 1.00 0.00 O ATOM 573 CB SER A 41 8.269 0.295 8.547 1.00 0.00 C ATOM 574 OG SER A 41 7.950 -0.018 9.892 1.00 0.00 O ATOM 0 H SER A 41 5.792 -0.631 8.612 1.00 0.00 H new ATOM 0 HA SER A 41 7.915 -0.450 6.562 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.351 0.280 8.414 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.934 1.306 8.316 1.00 0.00 H new ATOM 0 HG SER A 41 8.380 0.629 10.489 1.00 0.00 H new ATOM 580 N TYR A 42 7.260 -3.096 7.556 1.00 0.00 N ATOM 581 CA TYR A 42 7.593 -4.495 7.800 1.00 0.00 C ATOM 582 C TYR A 42 7.982 -5.197 6.502 1.00 0.00 C ATOM 583 O TYR A 42 7.497 -4.846 5.427 1.00 0.00 O ATOM 584 CB TYR A 42 6.410 -5.217 8.449 1.00 0.00 C ATOM 585 CG TYR A 42 5.757 -4.432 9.564 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.493 -4.006 10.663 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.405 -4.117 9.519 1.00 0.00 C ATOM 588 CE1 TYR A 42 5.900 -3.289 11.684 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.805 -3.400 10.536 1.00 0.00 C ATOM 590 CZ TYR A 42 4.556 -2.988 11.616 1.00 0.00 C ATOM 591 OH TYR A 42 3.962 -2.274 12.631 1.00 0.00 O ATOM 0 H TYR A 42 6.353 -2.949 7.113 1.00 0.00 H new ATOM 0 HA TYR A 42 8.446 -4.526 8.478 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.664 -5.434 7.684 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.751 -6.175 8.842 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.546 -4.239 10.720 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.813 -4.438 8.675 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.486 -2.966 12.531 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.752 -3.163 10.485 1.00 0.00 H new ATOM 0 HH TYR A 42 3.012 -2.146 12.428 1.00 0.00 H new ATOM 601 N PRO A 43 8.869 -6.205 6.585 1.00 0.00 N ATOM 602 CA PRO A 43 9.321 -6.957 5.410 1.00 0.00 C ATOM 603 C PRO A 43 8.223 -7.841 4.829 1.00 0.00 C ATOM 604 O PRO A 43 8.226 -8.149 3.638 1.00 0.00 O ATOM 605 CB PRO A 43 10.466 -7.814 5.955 1.00 0.00 C ATOM 606 CG PRO A 43 10.166 -7.968 7.406 1.00 0.00 C ATOM 607 CD PRO A 43 9.497 -6.689 7.829 1.00 0.00 C ATOM 0 HA PRO A 43 9.616 -6.298 4.594 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.509 -8.781 5.455 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.431 -7.331 5.799 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.516 -8.825 7.581 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.079 -8.138 7.977 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.758 -6.862 8.612 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.216 -5.970 8.222 1.00 0.00 H new ATOM 615 N GLY A 44 7.284 -8.245 5.679 1.00 0.00 N ATOM 616 CA GLY A 44 6.193 -9.089 5.230 1.00 0.00 C ATOM 617 C GLY A 44 6.356 -10.531 5.670 1.00 0.00 C ATOM 618 O GLY A 44 7.007 -10.764 6.711 1.00 0.00 O ATOM 619 OXT GLY A 44 5.833 -11.427 4.975 1.00 0.00 O ATOM 0 H GLY A 44 7.260 -8.003 6.670 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.252 -8.698 5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.131 -9.049 4.143 1.00 0.00 H new