USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 THR OG1 : rot -150:sc= 0.618 USER MOD Set 1.2: A 56 THR OG1 : rot 136:sc= 0.968 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-3!) USER MOD Single : A 49 THR OG1 : rot -160:sc= -0.0543 USER MOD Single : A 50 CYS SG : rot 180:sc= -0.168 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.112 K(o=-0.11,f=-0.83) USER MOD Single : A 60 LYS NZ :NH3+ 164:sc= -0.0156 (180deg=-0.214) USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 19.252 -3.148 -6.464 1.00 0.00 N ATOM 31 CA ASP A 3 18.333 -2.679 -5.431 1.00 0.00 C ATOM 32 C ASP A 3 17.236 -1.806 -6.033 1.00 0.00 C ATOM 33 O ASP A 3 17.326 -1.383 -7.186 1.00 0.00 O ATOM 34 CB ASP A 3 19.094 -1.894 -4.361 1.00 0.00 C ATOM 35 CG ASP A 3 20.061 -2.766 -3.584 1.00 0.00 C ATOM 36 OD1 ASP A 3 19.666 -3.882 -3.184 1.00 0.00 O ATOM 37 OD2 ASP A 3 21.213 -2.333 -3.375 1.00 0.00 O ATOM 0 HA ASP A 3 17.867 -3.551 -4.972 1.00 0.00 H new ATOM 0 HB2 ASP A 3 19.643 -1.079 -4.833 1.00 0.00 H new ATOM 0 HB3 ASP A 3 18.382 -1.441 -3.671 1.00 0.00 H new ATOM 42 N VAL A 4 16.200 -1.539 -5.242 1.00 0.00 N ATOM 43 CA VAL A 4 15.084 -0.716 -5.695 1.00 0.00 C ATOM 44 C VAL A 4 14.803 0.419 -4.714 1.00 0.00 C ATOM 45 O VAL A 4 14.759 0.208 -3.503 1.00 0.00 O ATOM 46 CB VAL A 4 13.800 -1.551 -5.873 1.00 0.00 C ATOM 47 CG1 VAL A 4 12.765 -0.776 -6.675 1.00 0.00 C ATOM 48 CG2 VAL A 4 14.112 -2.882 -6.542 1.00 0.00 C ATOM 0 H VAL A 4 16.111 -1.881 -4.285 1.00 0.00 H new ATOM 0 HA VAL A 4 15.374 -0.299 -6.660 1.00 0.00 H new ATOM 0 HB VAL A 4 13.385 -1.756 -4.886 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.866 -1.381 -6.790 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.516 0.147 -6.152 1.00 0.00 H new ATOM 0 HG13 VAL A 4 13.170 -0.538 -7.658 1.00 0.00 H new ATOM 0 HG21 VAL A 4 13.192 -3.455 -6.658 1.00 0.00 H new ATOM 0 HG22 VAL A 4 14.553 -2.702 -7.522 1.00 0.00 H new ATOM 0 HG23 VAL A 4 14.814 -3.443 -5.926 1.00 0.00 H new ATOM 58 N LYS A 5 14.607 1.619 -5.247 1.00 0.00 N ATOM 59 CA LYS A 5 14.322 2.788 -4.423 1.00 0.00 C ATOM 60 C LYS A 5 13.002 3.430 -4.847 1.00 0.00 C ATOM 61 O LYS A 5 12.177 2.789 -5.499 1.00 0.00 O ATOM 62 CB LYS A 5 15.461 3.806 -4.530 1.00 0.00 C ATOM 63 CG LYS A 5 16.845 3.176 -4.493 1.00 0.00 C ATOM 64 CD LYS A 5 17.550 3.304 -5.833 1.00 0.00 C ATOM 65 CE LYS A 5 18.892 4.001 -5.690 1.00 0.00 C ATOM 66 NZ LYS A 5 19.098 5.033 -6.743 1.00 0.00 N ATOM 0 H LYS A 5 14.640 1.809 -6.249 1.00 0.00 H new ATOM 0 HA LYS A 5 14.236 2.466 -3.385 1.00 0.00 H new ATOM 0 HB2 LYS A 5 15.351 4.366 -5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 5 15.375 4.522 -3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 5 17.444 3.655 -3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 5 16.760 2.123 -4.224 1.00 0.00 H new ATOM 0 HD2 LYS A 5 17.697 2.314 -6.264 1.00 0.00 H new ATOM 0 HD3 LYS A 5 16.920 3.863 -6.525 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.955 4.468 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.692 3.263 -5.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.025 5.485 -6.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 19.063 4.584 -7.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 18.350 5.752 -6.676 1.00 0.00 H new ATOM 80 N CYS A 6 12.807 4.694 -4.483 1.00 0.00 N ATOM 81 CA CYS A 6 11.583 5.408 -4.839 1.00 0.00 C ATOM 82 C CYS A 6 11.819 6.916 -4.890 1.00 0.00 C ATOM 83 O CYS A 6 11.732 7.530 -5.954 1.00 0.00 O ATOM 84 CB CYS A 6 10.465 5.084 -3.844 1.00 0.00 C ATOM 85 SG CYS A 6 8.895 4.588 -4.629 1.00 0.00 S ATOM 0 H CYS A 6 13.477 5.244 -3.944 1.00 0.00 H new ATOM 0 HA CYS A 6 11.280 5.076 -5.832 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.799 4.282 -3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.286 5.958 -3.217 1.00 0.00 H new ATOM 90 N ASP A 7 12.115 7.508 -3.736 1.00 0.00 N ATOM 91 CA ASP A 7 12.360 8.946 -3.655 1.00 0.00 C ATOM 92 C ASP A 7 13.815 9.234 -3.297 1.00 0.00 C ATOM 93 O ASP A 7 14.118 10.239 -2.653 1.00 0.00 O ATOM 94 CB ASP A 7 11.432 9.584 -2.619 1.00 0.00 C ATOM 95 CG ASP A 7 10.948 10.958 -3.044 1.00 0.00 C ATOM 96 OD1 ASP A 7 10.607 11.126 -4.234 1.00 0.00 O ATOM 97 OD2 ASP A 7 10.912 11.866 -2.186 1.00 0.00 O ATOM 0 H ASP A 7 12.191 7.016 -2.846 1.00 0.00 H new ATOM 0 HA ASP A 7 12.155 9.379 -4.634 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.573 8.934 -2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.956 9.665 -1.667 1.00 0.00 H new ATOM 102 N MET A 8 14.711 8.344 -3.718 1.00 0.00 N ATOM 103 CA MET A 8 16.137 8.498 -3.442 1.00 0.00 C ATOM 104 C MET A 8 16.384 8.673 -1.947 1.00 0.00 C ATOM 105 O MET A 8 17.282 9.406 -1.535 1.00 0.00 O ATOM 106 CB MET A 8 16.707 9.690 -4.214 1.00 0.00 C ATOM 107 CG MET A 8 17.047 9.369 -5.660 1.00 0.00 C ATOM 108 SD MET A 8 16.806 10.779 -6.758 1.00 0.00 S ATOM 109 CE MET A 8 16.363 9.947 -8.281 1.00 0.00 C ATOM 0 H MET A 8 14.474 7.508 -4.252 1.00 0.00 H new ATOM 0 HA MET A 8 16.645 7.592 -3.772 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.985 10.506 -4.191 1.00 0.00 H new ATOM 0 HB3 MET A 8 17.605 10.045 -3.708 1.00 0.00 H new ATOM 0 HG2 MET A 8 18.084 9.039 -5.721 1.00 0.00 H new ATOM 0 HG3 MET A 8 16.428 8.539 -5.999 1.00 0.00 H new ATOM 0 HE1 MET A 8 16.182 10.687 -9.060 1.00 0.00 H new ATOM 0 HE2 MET A 8 17.177 9.290 -8.587 1.00 0.00 H new ATOM 0 HE3 MET A 8 15.460 9.357 -8.124 1.00 0.00 H new ATOM 119 N GLU A 9 15.578 7.988 -1.146 1.00 0.00 N ATOM 120 CA GLU A 9 15.697 8.053 0.306 1.00 0.00 C ATOM 121 C GLU A 9 15.584 6.661 0.916 1.00 0.00 C ATOM 122 O GLU A 9 16.397 6.269 1.752 1.00 0.00 O ATOM 123 CB GLU A 9 14.618 8.969 0.888 1.00 0.00 C ATOM 124 CG GLU A 9 15.155 10.297 1.399 1.00 0.00 C ATOM 125 CD GLU A 9 14.978 11.422 0.397 1.00 0.00 C ATOM 126 OE1 GLU A 9 15.751 11.474 -0.581 1.00 0.00 O ATOM 127 OE2 GLU A 9 14.064 12.252 0.593 1.00 0.00 O ATOM 0 H GLU A 9 14.831 7.378 -1.479 1.00 0.00 H new ATOM 0 HA GLU A 9 16.677 8.462 0.551 1.00 0.00 H new ATOM 0 HB2 GLU A 9 13.866 9.161 0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.116 8.451 1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 9 14.645 10.558 2.327 1.00 0.00 H new ATOM 0 HG3 GLU A 9 16.213 10.190 1.636 1.00 0.00 H new ATOM 134 N VAL A 10 14.571 5.916 0.485 1.00 0.00 N ATOM 135 CA VAL A 10 14.351 4.564 0.980 1.00 0.00 C ATOM 136 C VAL A 10 15.102 3.547 0.123 1.00 0.00 C ATOM 137 O VAL A 10 15.418 3.813 -1.036 1.00 0.00 O ATOM 138 CB VAL A 10 12.848 4.214 1.007 1.00 0.00 C ATOM 139 CG1 VAL A 10 12.359 3.791 -0.370 1.00 0.00 C ATOM 140 CG2 VAL A 10 12.572 3.130 2.037 1.00 0.00 C ATOM 0 H VAL A 10 13.889 6.227 -0.207 1.00 0.00 H new ATOM 0 HA VAL A 10 14.733 4.523 2.000 1.00 0.00 H new ATOM 0 HB VAL A 10 12.296 5.109 1.294 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.297 3.550 -0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.514 4.606 -1.077 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.915 2.913 -0.700 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.507 2.896 2.042 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.139 2.234 1.784 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.871 3.482 3.024 1.00 0.00 H new ATOM 150 N SER A 11 15.394 2.386 0.703 1.00 0.00 N ATOM 151 CA SER A 11 16.117 1.341 -0.011 1.00 0.00 C ATOM 152 C SER A 11 15.410 -0.002 0.102 1.00 0.00 C ATOM 153 O SER A 11 15.702 -0.799 0.992 1.00 0.00 O ATOM 154 CB SER A 11 17.542 1.227 0.527 1.00 0.00 C ATOM 155 OG SER A 11 18.413 2.126 -0.138 1.00 0.00 O ATOM 0 H SER A 11 15.142 2.147 1.662 1.00 0.00 H new ATOM 0 HA SER A 11 16.149 1.617 -1.065 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.548 1.435 1.597 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.902 0.206 0.399 1.00 0.00 H new ATOM 0 HG SER A 11 19.318 2.034 0.226 1.00 0.00 H new ATOM 161 N CYS A 12 14.489 -0.249 -0.825 1.00 0.00 N ATOM 162 CA CYS A 12 13.747 -1.501 -0.859 1.00 0.00 C ATOM 163 C CYS A 12 14.426 -2.468 -1.823 1.00 0.00 C ATOM 164 O CYS A 12 14.272 -2.353 -3.037 1.00 0.00 O ATOM 165 CB CYS A 12 12.303 -1.252 -1.292 1.00 0.00 C ATOM 166 SG CYS A 12 11.423 -0.031 -0.264 1.00 0.00 S ATOM 0 H CYS A 12 14.239 0.407 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 12 13.736 -1.936 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.298 -0.911 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.758 -2.196 -1.264 1.00 0.00 H new ATOM 171 N PRO A 13 15.211 -3.422 -1.296 1.00 0.00 N ATOM 172 CA PRO A 13 15.936 -4.386 -2.124 1.00 0.00 C ATOM 173 C PRO A 13 15.053 -5.520 -2.638 1.00 0.00 C ATOM 174 O PRO A 13 13.842 -5.355 -2.794 1.00 0.00 O ATOM 175 CB PRO A 13 17.001 -4.906 -1.164 1.00 0.00 C ATOM 176 CG PRO A 13 16.338 -4.861 0.166 1.00 0.00 C ATOM 177 CD PRO A 13 15.476 -3.627 0.143 1.00 0.00 C ATOM 0 HA PRO A 13 16.334 -3.936 -3.033 1.00 0.00 H new ATOM 0 HB2 PRO A 13 17.311 -5.919 -1.422 1.00 0.00 H new ATOM 0 HB3 PRO A 13 17.896 -4.284 -1.185 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.739 -5.755 0.336 1.00 0.00 H new ATOM 0 HG3 PRO A 13 17.073 -4.812 0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.553 -3.771 0.705 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.987 -2.771 0.583 1.00 0.00 H new ATOM 185 N ASP A 14 15.675 -6.662 -2.916 1.00 0.00 N ATOM 186 CA ASP A 14 14.961 -7.826 -3.434 1.00 0.00 C ATOM 187 C ASP A 14 13.792 -8.219 -2.536 1.00 0.00 C ATOM 188 O ASP A 14 13.967 -8.476 -1.345 1.00 0.00 O ATOM 189 CB ASP A 14 15.919 -9.009 -3.582 1.00 0.00 C ATOM 190 CG ASP A 14 16.686 -9.294 -2.306 1.00 0.00 C ATOM 191 OD1 ASP A 14 17.709 -8.622 -2.066 1.00 0.00 O ATOM 192 OD2 ASP A 14 16.262 -10.192 -1.547 1.00 0.00 O ATOM 0 H ASP A 14 16.677 -6.807 -2.791 1.00 0.00 H new ATOM 0 HA ASP A 14 14.559 -7.556 -4.410 1.00 0.00 H new ATOM 0 HB2 ASP A 14 15.355 -9.896 -3.870 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.623 -8.804 -4.388 1.00 0.00 H new ATOM 197 N GLY A 15 12.600 -8.275 -3.126 1.00 0.00 N ATOM 198 CA GLY A 15 11.416 -8.651 -2.377 1.00 0.00 C ATOM 199 C GLY A 15 10.710 -7.467 -1.747 1.00 0.00 C ATOM 200 O GLY A 15 9.533 -7.554 -1.402 1.00 0.00 O ATOM 0 H GLY A 15 12.435 -8.066 -4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.723 -9.169 -3.040 1.00 0.00 H new ATOM 0 HA3 GLY A 15 11.697 -9.357 -1.595 1.00 0.00 H new ATOM 204 N TYR A 16 11.428 -6.359 -1.587 1.00 0.00 N ATOM 205 CA TYR A 16 10.854 -5.163 -0.982 1.00 0.00 C ATOM 206 C TYR A 16 10.294 -4.212 -2.031 1.00 0.00 C ATOM 207 O TYR A 16 10.777 -4.155 -3.161 1.00 0.00 O ATOM 208 CB TYR A 16 11.900 -4.421 -0.153 1.00 0.00 C ATOM 209 CG TYR A 16 12.444 -5.217 1.010 1.00 0.00 C ATOM 210 CD1 TYR A 16 13.296 -6.293 0.802 1.00 0.00 C ATOM 211 CD2 TYR A 16 12.106 -4.888 2.315 1.00 0.00 C ATOM 212 CE1 TYR A 16 13.796 -7.021 1.863 1.00 0.00 C ATOM 213 CE2 TYR A 16 12.601 -5.609 3.382 1.00 0.00 C ATOM 214 CZ TYR A 16 13.445 -6.676 3.152 1.00 0.00 C ATOM 215 OH TYR A 16 13.940 -7.400 4.213 1.00 0.00 O ATOM 0 H TYR A 16 12.404 -6.265 -1.867 1.00 0.00 H new ATOM 0 HA TYR A 16 10.039 -5.496 -0.339 1.00 0.00 H new ATOM 0 HB2 TYR A 16 12.727 -4.136 -0.803 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.460 -3.499 0.226 1.00 0.00 H new ATOM 0 HD1 TYR A 16 13.572 -6.565 -0.206 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.445 -4.054 2.498 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.458 -7.856 1.685 1.00 0.00 H new ATOM 0 HE2 TYR A 16 12.329 -5.340 4.392 1.00 0.00 H new ATOM 0 HH TYR A 16 13.597 -7.027 5.052 1.00 0.00 H new ATOM 225 N THR A 17 9.283 -3.450 -1.630 1.00 0.00 N ATOM 226 CA THR A 17 8.657 -2.470 -2.514 1.00 0.00 C ATOM 227 C THR A 17 8.543 -1.119 -1.813 1.00 0.00 C ATOM 228 O THR A 17 8.577 -1.050 -0.586 1.00 0.00 O ATOM 229 CB THR A 17 7.259 -2.928 -2.976 1.00 0.00 C ATOM 230 OG1 THR A 17 6.835 -2.148 -4.100 1.00 0.00 O ATOM 231 CG2 THR A 17 6.242 -2.798 -1.853 1.00 0.00 C ATOM 0 H THR A 17 8.877 -3.491 -0.695 1.00 0.00 H new ATOM 0 HA THR A 17 9.293 -2.375 -3.394 1.00 0.00 H new ATOM 0 HB THR A 17 7.325 -3.978 -3.263 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.947 -2.446 -4.389 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.265 -3.128 -2.207 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.550 -3.416 -1.010 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.181 -1.757 -1.536 1.00 0.00 H new ATOM 239 N CYS A 18 8.414 -0.047 -2.587 1.00 0.00 N ATOM 240 CA CYS A 18 8.307 1.289 -2.009 1.00 0.00 C ATOM 241 C CYS A 18 6.874 1.812 -2.070 1.00 0.00 C ATOM 242 O CYS A 18 6.328 2.047 -3.148 1.00 0.00 O ATOM 243 CB CYS A 18 9.260 2.261 -2.713 1.00 0.00 C ATOM 244 SG CYS A 18 8.878 2.561 -4.469 1.00 0.00 S ATOM 0 H CYS A 18 8.381 -0.075 -3.606 1.00 0.00 H new ATOM 0 HA CYS A 18 8.592 1.217 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.243 3.213 -2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.276 1.872 -2.637 1.00 0.00 H new ATOM 249 N CYS A 19 6.276 1.996 -0.895 1.00 0.00 N ATOM 250 CA CYS A 19 4.910 2.499 -0.791 1.00 0.00 C ATOM 251 C CYS A 19 4.839 3.636 0.223 1.00 0.00 C ATOM 252 O CYS A 19 5.290 3.492 1.360 1.00 0.00 O ATOM 253 CB CYS A 19 3.955 1.374 -0.383 1.00 0.00 C ATOM 254 SG CYS A 19 2.260 1.560 -1.028 1.00 0.00 S ATOM 0 H CYS A 19 6.720 1.803 0.003 1.00 0.00 H new ATOM 0 HA CYS A 19 4.608 2.878 -1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.361 0.424 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.914 1.324 0.705 1.00 0.00 H new ATOM 259 N ARG A 20 4.280 4.765 -0.197 1.00 0.00 N ATOM 260 CA ARG A 20 4.160 5.931 0.672 1.00 0.00 C ATOM 261 C ARG A 20 3.469 5.575 1.986 1.00 0.00 C ATOM 262 O ARG A 20 2.549 4.758 2.016 1.00 0.00 O ATOM 263 CB ARG A 20 3.389 7.040 -0.042 1.00 0.00 C ATOM 264 CG ARG A 20 4.274 7.959 -0.866 1.00 0.00 C ATOM 265 CD ARG A 20 4.865 9.074 -0.020 1.00 0.00 C ATOM 266 NE ARG A 20 4.733 10.379 -0.663 1.00 0.00 N ATOM 267 CZ ARG A 20 5.502 11.424 -0.374 1.00 0.00 C ATOM 268 NH1 ARG A 20 6.453 11.319 0.545 1.00 0.00 N ATOM 269 NH2 ARG A 20 5.321 12.577 -1.005 1.00 0.00 N ATOM 0 H ARG A 20 3.902 4.898 -1.135 1.00 0.00 H new ATOM 0 HA ARG A 20 5.165 6.283 0.904 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.640 6.590 -0.693 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.852 7.633 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.079 7.380 -1.319 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.693 8.389 -1.682 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.367 9.096 0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.919 8.867 0.167 1.00 0.00 H new ATOM 0 HE ARG A 20 4.010 10.495 -1.373 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.596 10.434 1.032 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.041 12.123 0.764 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.591 12.662 -1.713 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.912 13.378 -0.783 1.00 0.00 H new ATOM 283 N LEU A 21 3.924 6.199 3.069 1.00 0.00 N ATOM 284 CA LEU A 21 3.359 5.956 4.392 1.00 0.00 C ATOM 285 C LEU A 21 2.700 7.218 4.936 1.00 0.00 C ATOM 286 O LEU A 21 2.289 7.262 6.096 1.00 0.00 O ATOM 287 CB LEU A 21 4.452 5.490 5.357 1.00 0.00 C ATOM 288 CG LEU A 21 5.227 4.248 4.912 1.00 0.00 C ATOM 289 CD1 LEU A 21 6.515 4.111 5.711 1.00 0.00 C ATOM 290 CD2 LEU A 21 4.368 3.002 5.063 1.00 0.00 C ATOM 0 H LEU A 21 4.685 6.879 3.056 1.00 0.00 H new ATOM 0 HA LEU A 21 2.603 5.176 4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.159 6.307 5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.996 5.287 6.326 1.00 0.00 H new ATOM 0 HG LEU A 21 5.486 4.360 3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.054 3.223 5.382 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.137 4.992 5.553 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.278 4.020 6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.935 2.128 4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.079 2.884 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.473 3.100 4.448 1.00 0.00 H new ATOM 302 N GLN A 22 2.620 8.243 4.088 1.00 0.00 N ATOM 303 CA GLN A 22 2.028 9.528 4.459 1.00 0.00 C ATOM 304 C GLN A 22 2.905 10.286 5.445 1.00 0.00 C ATOM 305 O GLN A 22 2.749 11.495 5.617 1.00 0.00 O ATOM 306 CB GLN A 22 0.650 9.353 5.076 1.00 0.00 C ATOM 307 CG GLN A 22 -0.494 9.715 4.144 1.00 0.00 C ATOM 308 CD GLN A 22 -0.597 8.780 2.955 1.00 0.00 C ATOM 309 OE1 GLN A 22 -0.317 7.586 3.063 1.00 0.00 O ATOM 310 NE2 GLN A 22 -0.999 9.320 1.811 1.00 0.00 N ATOM 0 H GLN A 22 2.962 8.207 3.128 1.00 0.00 H new ATOM 0 HA GLN A 22 1.942 10.100 3.535 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.534 8.316 5.392 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.584 9.969 5.973 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.431 9.694 4.700 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.358 10.736 3.788 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.221 10.315 1.767 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.086 8.740 0.976 1.00 0.00 H new ATOM 319 N SER A 23 3.831 9.580 6.088 1.00 0.00 N ATOM 320 CA SER A 23 4.731 10.206 7.046 1.00 0.00 C ATOM 321 C SER A 23 5.766 11.041 6.308 1.00 0.00 C ATOM 322 O SER A 23 6.877 11.254 6.793 1.00 0.00 O ATOM 323 CB SER A 23 5.424 9.145 7.903 1.00 0.00 C ATOM 324 OG SER A 23 5.084 9.291 9.271 1.00 0.00 O ATOM 0 H SER A 23 3.976 8.578 5.962 1.00 0.00 H new ATOM 0 HA SER A 23 4.150 10.853 7.703 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.138 8.151 7.558 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.504 9.225 7.783 1.00 0.00 H new ATOM 0 HG SER A 23 5.538 8.600 9.797 1.00 0.00 H new ATOM 330 N GLY A 24 5.386 11.504 5.121 1.00 0.00 N ATOM 331 CA GLY A 24 6.283 12.307 4.314 1.00 0.00 C ATOM 332 C GLY A 24 7.435 11.494 3.757 1.00 0.00 C ATOM 333 O GLY A 24 8.394 12.050 3.220 1.00 0.00 O ATOM 0 H GLY A 24 4.470 11.336 4.704 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.726 12.755 3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.676 13.126 4.916 1.00 0.00 H new ATOM 337 N ALA A 25 7.342 10.173 3.886 1.00 0.00 N ATOM 338 CA ALA A 25 8.383 9.280 3.392 1.00 0.00 C ATOM 339 C ALA A 25 7.781 8.005 2.808 1.00 0.00 C ATOM 340 O ALA A 25 6.563 7.824 2.813 1.00 0.00 O ATOM 341 CB ALA A 25 9.360 8.942 4.508 1.00 0.00 C ATOM 0 H ALA A 25 6.555 9.698 4.329 1.00 0.00 H new ATOM 0 HA ALA A 25 8.921 9.794 2.596 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.132 8.274 4.126 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.822 9.858 4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.827 8.451 5.322 1.00 0.00 H new ATOM 347 N TRP A 26 8.642 7.125 2.305 1.00 0.00 N ATOM 348 CA TRP A 26 8.194 5.867 1.716 1.00 0.00 C ATOM 349 C TRP A 26 8.530 4.689 2.627 1.00 0.00 C ATOM 350 O TRP A 26 9.331 4.816 3.553 1.00 0.00 O ATOM 351 CB TRP A 26 8.839 5.662 0.344 1.00 0.00 C ATOM 352 CG TRP A 26 8.465 6.713 -0.654 1.00 0.00 C ATOM 353 CD1 TRP A 26 8.979 7.975 -0.751 1.00 0.00 C ATOM 354 CD2 TRP A 26 7.494 6.594 -1.701 1.00 0.00 C ATOM 355 NE1 TRP A 26 8.388 8.646 -1.795 1.00 0.00 N ATOM 356 CE2 TRP A 26 7.473 7.819 -2.393 1.00 0.00 C ATOM 357 CE3 TRP A 26 6.641 5.569 -2.119 1.00 0.00 C ATOM 358 CZ2 TRP A 26 6.633 8.046 -3.481 1.00 0.00 C ATOM 359 CZ3 TRP A 26 5.809 5.794 -3.198 1.00 0.00 C ATOM 360 CH2 TRP A 26 5.810 7.024 -3.869 1.00 0.00 C ATOM 0 H TRP A 26 9.653 7.260 2.293 1.00 0.00 H new ATOM 0 HA TRP A 26 7.112 5.917 1.598 1.00 0.00 H new ATOM 0 HB2 TRP A 26 9.923 5.650 0.459 1.00 0.00 H new ATOM 0 HB3 TRP A 26 8.549 4.685 -0.043 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.739 8.385 -0.102 1.00 0.00 H new ATOM 0 HE1 TRP A 26 8.596 9.603 -2.079 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.633 4.618 -1.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.631 8.994 -3.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.146 5.009 -3.530 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.148 7.168 -4.710 1.00 0.00 H new ATOM 371 N GLY A 27 7.910 3.543 2.355 1.00 0.00 N ATOM 372 CA GLY A 27 8.155 2.357 3.157 1.00 0.00 C ATOM 373 C GLY A 27 8.557 1.159 2.317 1.00 0.00 C ATOM 374 O GLY A 27 8.230 1.085 1.133 1.00 0.00 O ATOM 0 H GLY A 27 7.243 3.415 1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.941 2.569 3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.256 2.114 3.724 1.00 0.00 H new ATOM 378 N CYS A 28 9.272 0.219 2.934 1.00 0.00 N ATOM 379 CA CYS A 28 9.723 -0.982 2.237 1.00 0.00 C ATOM 380 C CYS A 28 8.906 -2.200 2.650 1.00 0.00 C ATOM 381 O CYS A 28 8.892 -2.585 3.819 1.00 0.00 O ATOM 382 CB CYS A 28 11.205 -1.237 2.511 1.00 0.00 C ATOM 383 SG CYS A 28 12.331 -0.180 1.546 1.00 0.00 S ATOM 0 H CYS A 28 9.551 0.267 3.914 1.00 0.00 H new ATOM 0 HA CYS A 28 9.580 -0.817 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.399 -1.083 3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.429 -2.281 2.294 1.00 0.00 H new ATOM 388 N CYS A 29 8.232 -2.805 1.678 1.00 0.00 N ATOM 389 CA CYS A 29 7.418 -3.987 1.930 1.00 0.00 C ATOM 390 C CYS A 29 8.043 -5.214 1.269 1.00 0.00 C ATOM 391 O CYS A 29 8.082 -5.308 0.041 1.00 0.00 O ATOM 392 CB CYS A 29 5.996 -3.777 1.406 1.00 0.00 C ATOM 393 SG CYS A 29 4.821 -3.170 2.658 1.00 0.00 S ATOM 0 H CYS A 29 8.234 -2.495 0.706 1.00 0.00 H new ATOM 0 HA CYS A 29 7.374 -4.152 3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.027 -3.068 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.626 -4.720 1.004 1.00 0.00 H new ATOM 398 N PRO A 30 8.550 -6.167 2.078 1.00 0.00 N ATOM 399 CA PRO A 30 9.183 -7.391 1.576 1.00 0.00 C ATOM 400 C PRO A 30 8.168 -8.488 1.277 1.00 0.00 C ATOM 401 O PRO A 30 8.184 -9.551 1.898 1.00 0.00 O ATOM 402 CB PRO A 30 10.066 -7.799 2.747 1.00 0.00 C ATOM 403 CG PRO A 30 9.277 -7.393 3.942 1.00 0.00 C ATOM 404 CD PRO A 30 8.557 -6.125 3.556 1.00 0.00 C ATOM 0 HA PRO A 30 9.714 -7.234 0.637 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.265 -8.871 2.744 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.032 -7.295 2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.569 -8.172 4.225 1.00 0.00 H new ATOM 0 HG3 PRO A 30 9.928 -7.226 4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.546 -6.099 3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.073 -5.241 3.930 1.00 0.00 H new ATOM 412 N PHE A 31 7.278 -8.218 0.333 1.00 0.00 N ATOM 413 CA PHE A 31 6.243 -9.175 -0.038 1.00 0.00 C ATOM 414 C PHE A 31 6.420 -9.659 -1.480 1.00 0.00 C ATOM 415 O PHE A 31 7.497 -9.519 -2.060 1.00 0.00 O ATOM 416 CB PHE A 31 4.860 -8.540 0.168 1.00 0.00 C ATOM 417 CG PHE A 31 4.497 -7.449 -0.813 1.00 0.00 C ATOM 418 CD1 PHE A 31 5.447 -6.881 -1.654 1.00 0.00 C ATOM 419 CD2 PHE A 31 3.193 -6.989 -0.886 1.00 0.00 C ATOM 420 CE1 PHE A 31 5.099 -5.885 -2.544 1.00 0.00 C ATOM 421 CE2 PHE A 31 2.843 -5.990 -1.773 1.00 0.00 C ATOM 422 CZ PHE A 31 3.797 -5.438 -2.604 1.00 0.00 C ATOM 0 H PHE A 31 7.251 -7.343 -0.191 1.00 0.00 H new ATOM 0 HA PHE A 31 6.330 -10.051 0.605 1.00 0.00 H new ATOM 0 HB2 PHE A 31 4.106 -9.325 0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 31 4.814 -8.129 1.176 1.00 0.00 H new ATOM 0 HD1 PHE A 31 6.470 -7.223 -1.610 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.440 -7.417 -0.241 1.00 0.00 H new ATOM 0 HE1 PHE A 31 5.848 -5.456 -3.194 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.822 -5.640 -1.817 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.524 -4.658 -3.299 1.00 0.00 H new ATOM 432 N THR A 32 5.359 -10.224 -2.051 1.00 0.00 N ATOM 433 CA THR A 32 5.403 -10.721 -3.422 1.00 0.00 C ATOM 434 C THR A 32 4.330 -10.060 -4.286 1.00 0.00 C ATOM 435 O THR A 32 3.490 -10.739 -4.877 1.00 0.00 O ATOM 436 CB THR A 32 5.218 -12.250 -3.471 1.00 0.00 C ATOM 437 OG1 THR A 32 4.219 -12.654 -2.529 1.00 0.00 O ATOM 438 CG2 THR A 32 6.527 -12.963 -3.166 1.00 0.00 C ATOM 0 H THR A 32 4.460 -10.349 -1.586 1.00 0.00 H new ATOM 0 HA THR A 32 6.387 -10.468 -3.817 1.00 0.00 H new ATOM 0 HB THR A 32 4.899 -12.523 -4.477 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.107 -13.627 -2.568 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.372 -14.041 -3.206 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.278 -12.677 -3.903 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.870 -12.683 -2.170 1.00 0.00 H new ATOM 446 N GLN A 33 4.374 -8.729 -4.354 1.00 0.00 N ATOM 447 CA GLN A 33 3.418 -7.956 -5.148 1.00 0.00 C ATOM 448 C GLN A 33 1.996 -8.093 -4.606 1.00 0.00 C ATOM 449 O GLN A 33 1.482 -9.200 -4.447 1.00 0.00 O ATOM 450 CB GLN A 33 3.461 -8.392 -6.614 1.00 0.00 C ATOM 451 CG GLN A 33 4.690 -7.900 -7.361 1.00 0.00 C ATOM 452 CD GLN A 33 4.460 -6.567 -8.047 1.00 0.00 C ATOM 453 OE1 GLN A 33 4.013 -5.604 -7.424 1.00 0.00 O ATOM 454 NE2 GLN A 33 4.764 -6.507 -9.338 1.00 0.00 N ATOM 0 H GLN A 33 5.066 -8.161 -3.866 1.00 0.00 H new ATOM 0 HA GLN A 33 3.708 -6.908 -5.077 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.429 -9.481 -6.661 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.568 -8.025 -7.120 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.522 -7.807 -6.663 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.980 -8.642 -8.105 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.132 -7.331 -9.814 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.629 -5.637 -9.854 1.00 0.00 H new ATOM 463 N ALA A 34 1.364 -6.953 -4.333 1.00 0.00 N ATOM 464 CA ALA A 34 -0.002 -6.929 -3.816 1.00 0.00 C ATOM 465 C ALA A 34 -0.548 -5.499 -3.802 1.00 0.00 C ATOM 466 O ALA A 34 -0.151 -4.672 -4.622 1.00 0.00 O ATOM 467 CB ALA A 34 -0.051 -7.547 -2.424 1.00 0.00 C ATOM 0 H ALA A 34 1.779 -6.030 -4.462 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.635 -7.523 -4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.075 -7.523 -2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.293 -8.580 -2.472 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.594 -6.981 -1.752 1.00 0.00 H new ATOM 473 N VAL A 35 -1.463 -5.210 -2.874 1.00 0.00 N ATOM 474 CA VAL A 35 -2.055 -3.878 -2.773 1.00 0.00 C ATOM 475 C VAL A 35 -1.716 -3.218 -1.437 1.00 0.00 C ATOM 476 O VAL A 35 -1.743 -3.865 -0.394 1.00 0.00 O ATOM 477 CB VAL A 35 -3.586 -3.939 -2.920 1.00 0.00 C ATOM 478 CG1 VAL A 35 -4.165 -2.545 -3.106 1.00 0.00 C ATOM 479 CG2 VAL A 35 -3.977 -4.845 -4.078 1.00 0.00 C ATOM 0 H VAL A 35 -1.808 -5.879 -2.185 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.635 -3.284 -3.585 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.001 -4.359 -2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.248 -2.612 -3.208 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.919 -1.930 -2.240 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.743 -2.093 -4.004 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.063 -4.875 -4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.549 -4.459 -5.003 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.600 -5.851 -3.896 1.00 0.00 H new ATOM 489 N CYS A 36 -1.401 -1.923 -1.475 1.00 0.00 N ATOM 490 CA CYS A 36 -1.060 -1.176 -0.265 1.00 0.00 C ATOM 491 C CYS A 36 -2.288 -0.935 0.611 1.00 0.00 C ATOM 492 O CYS A 36 -2.262 -0.093 1.510 1.00 0.00 O ATOM 493 CB CYS A 36 -0.412 0.162 -0.629 1.00 0.00 C ATOM 494 SG CYS A 36 1.119 0.522 0.295 1.00 0.00 S ATOM 0 H CYS A 36 -1.375 -1.370 -2.331 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.351 -1.778 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.190 0.168 -1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.130 0.962 -0.449 1.00 0.00 H new ATOM 591 N CYS A 43 1.098 -4.157 0.317 1.00 0.00 N ATOM 592 CA CYS A 43 1.686 -2.921 -0.196 1.00 0.00 C ATOM 593 C CYS A 43 1.473 -2.795 -1.703 1.00 0.00 C ATOM 594 O CYS A 43 1.019 -3.734 -2.353 1.00 0.00 O ATOM 595 CB CYS A 43 3.180 -2.875 0.119 1.00 0.00 C ATOM 596 SG CYS A 43 3.601 -1.923 1.616 1.00 0.00 S ATOM 0 HA CYS A 43 1.188 -2.084 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.547 -3.895 0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.706 -2.443 -0.732 1.00 0.00 H new ATOM 601 N CYS A 44 1.806 -1.631 -2.253 1.00 0.00 N ATOM 602 CA CYS A 44 1.654 -1.388 -3.685 1.00 0.00 C ATOM 603 C CYS A 44 2.865 -0.642 -4.242 1.00 0.00 C ATOM 604 O CYS A 44 3.332 0.328 -3.645 1.00 0.00 O ATOM 605 CB CYS A 44 0.382 -0.585 -3.962 1.00 0.00 C ATOM 606 SG CYS A 44 -0.845 -1.461 -4.985 1.00 0.00 S ATOM 0 H CYS A 44 2.183 -0.841 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 44 1.579 -2.355 -4.182 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.079 -0.316 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.654 0.346 -4.459 1.00 0.00 H new ATOM 611 N PRO A 45 3.389 -1.081 -5.402 1.00 0.00 N ATOM 612 CA PRO A 45 4.546 -0.440 -6.034 1.00 0.00 C ATOM 613 C PRO A 45 4.211 0.945 -6.570 1.00 0.00 C ATOM 614 O PRO A 45 3.042 1.281 -6.745 1.00 0.00 O ATOM 615 CB PRO A 45 4.900 -1.389 -7.181 1.00 0.00 C ATOM 616 CG PRO A 45 3.627 -2.096 -7.494 1.00 0.00 C ATOM 617 CD PRO A 45 2.894 -2.227 -6.188 1.00 0.00 C ATOM 0 HA PRO A 45 5.363 -0.285 -5.330 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.272 -0.842 -8.047 1.00 0.00 H new ATOM 0 HB3 PRO A 45 5.681 -2.091 -6.888 1.00 0.00 H new ATOM 0 HG2 PRO A 45 3.037 -1.535 -8.218 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.822 -3.075 -7.932 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.814 -2.182 -6.327 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.113 -3.175 -5.698 1.00 0.00 H new ATOM 625 N ALA A 46 5.242 1.746 -6.828 1.00 0.00 N ATOM 626 CA ALA A 46 5.048 3.097 -7.342 1.00 0.00 C ATOM 627 C ALA A 46 4.130 3.907 -6.432 1.00 0.00 C ATOM 628 O ALA A 46 3.787 3.469 -5.333 1.00 0.00 O ATOM 629 CB ALA A 46 4.490 3.046 -8.755 1.00 0.00 C ATOM 0 H ALA A 46 6.218 1.483 -6.690 1.00 0.00 H new ATOM 0 HA ALA A 46 6.018 3.594 -7.365 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.350 4.061 -9.128 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.188 2.515 -9.403 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.532 2.526 -8.749 1.00 0.00 H new ATOM 635 N GLY A 47 3.729 5.085 -6.896 1.00 0.00 N ATOM 636 CA GLY A 47 2.845 5.928 -6.113 1.00 0.00 C ATOM 637 C GLY A 47 1.400 5.499 -6.247 1.00 0.00 C ATOM 638 O GLY A 47 0.526 6.313 -6.545 1.00 0.00 O ATOM 0 H GLY A 47 4.000 5.471 -7.800 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.140 5.890 -5.064 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.949 6.964 -6.436 1.00 0.00 H new ATOM 642 N PHE A 48 1.154 4.208 -6.045 1.00 0.00 N ATOM 643 CA PHE A 48 -0.185 3.651 -6.163 1.00 0.00 C ATOM 644 C PHE A 48 -0.927 3.680 -4.831 1.00 0.00 C ATOM 645 O PHE A 48 -0.361 3.373 -3.781 1.00 0.00 O ATOM 646 CB PHE A 48 -0.109 2.210 -6.679 1.00 0.00 C ATOM 647 CG PHE A 48 0.515 2.066 -8.046 1.00 0.00 C ATOM 648 CD1 PHE A 48 0.907 3.177 -8.781 1.00 0.00 C ATOM 649 CD2 PHE A 48 0.702 0.808 -8.596 1.00 0.00 C ATOM 650 CE1 PHE A 48 1.471 3.034 -10.033 1.00 0.00 C ATOM 651 CE2 PHE A 48 1.267 0.660 -9.847 1.00 0.00 C ATOM 652 CZ PHE A 48 1.651 1.774 -10.567 1.00 0.00 C ATOM 0 H PHE A 48 1.871 3.526 -5.797 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.739 4.268 -6.871 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.462 1.613 -5.968 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.116 1.794 -6.708 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.769 4.165 -8.368 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.402 -0.067 -8.039 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.771 3.907 -10.594 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.409 -0.327 -10.262 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.091 1.660 -11.546 1.00 0.00 H new ATOM 662 N THR A 49 -2.204 4.035 -4.894 1.00 0.00 N ATOM 663 CA THR A 49 -3.054 4.090 -3.713 1.00 0.00 C ATOM 664 C THR A 49 -4.361 3.359 -3.986 1.00 0.00 C ATOM 665 O THR A 49 -4.678 3.069 -5.137 1.00 0.00 O ATOM 666 CB THR A 49 -3.360 5.542 -3.302 1.00 0.00 C ATOM 667 OG1 THR A 49 -2.542 6.447 -4.054 1.00 0.00 O ATOM 668 CG2 THR A 49 -3.116 5.748 -1.814 1.00 0.00 C ATOM 0 H THR A 49 -2.677 4.292 -5.760 1.00 0.00 H new ATOM 0 HA THR A 49 -2.518 3.609 -2.895 1.00 0.00 H new ATOM 0 HB THR A 49 -4.411 5.741 -3.512 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.498 7.310 -3.591 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.339 6.781 -1.548 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.761 5.079 -1.244 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.073 5.531 -1.583 1.00 0.00 H new ATOM 676 N CYS A 50 -5.118 3.060 -2.936 1.00 0.00 N ATOM 677 CA CYS A 50 -6.385 2.357 -3.100 1.00 0.00 C ATOM 678 C CYS A 50 -7.501 3.330 -3.457 1.00 0.00 C ATOM 679 O CYS A 50 -7.662 4.370 -2.819 1.00 0.00 O ATOM 680 CB CYS A 50 -6.752 1.594 -1.825 1.00 0.00 C ATOM 681 SG CYS A 50 -5.676 0.168 -1.464 1.00 0.00 S ATOM 0 H CYS A 50 -4.880 3.291 -1.971 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.266 1.643 -3.915 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.717 2.283 -0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.781 1.245 -1.909 1.00 0.00 H new ATOM 0 HG CYS A 50 -6.070 -0.406 -0.366 1.00 0.00 H new ATOM 686 N ASP A 51 -8.265 2.984 -4.489 1.00 0.00 N ATOM 687 CA ASP A 51 -9.364 3.825 -4.943 1.00 0.00 C ATOM 688 C ASP A 51 -10.688 3.074 -4.880 1.00 0.00 C ATOM 689 O ASP A 51 -10.720 1.871 -4.609 1.00 0.00 O ATOM 690 CB ASP A 51 -9.107 4.303 -6.372 1.00 0.00 C ATOM 691 CG ASP A 51 -8.053 5.392 -6.436 1.00 0.00 C ATOM 692 OD1 ASP A 51 -6.889 5.112 -6.085 1.00 0.00 O ATOM 693 OD2 ASP A 51 -8.394 6.525 -6.839 1.00 0.00 O ATOM 0 H ASP A 51 -8.142 2.126 -5.026 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.425 4.688 -4.280 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -8.790 3.458 -6.984 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.037 4.676 -6.801 1.00 0.00 H new ATOM 698 N THR A 52 -11.778 3.797 -5.133 1.00 0.00 N ATOM 699 CA THR A 52 -13.117 3.218 -5.108 1.00 0.00 C ATOM 700 C THR A 52 -13.451 2.666 -3.725 1.00 0.00 C ATOM 701 O THR A 52 -14.411 1.913 -3.563 1.00 0.00 O ATOM 702 CB THR A 52 -13.272 2.097 -6.154 1.00 0.00 C ATOM 703 OG1 THR A 52 -12.241 2.201 -7.143 1.00 0.00 O ATOM 704 CG2 THR A 52 -14.634 2.171 -6.827 1.00 0.00 C ATOM 0 H THR A 52 -11.757 4.791 -5.359 1.00 0.00 H new ATOM 0 HA THR A 52 -13.812 4.022 -5.352 1.00 0.00 H new ATOM 0 HB THR A 52 -13.187 1.139 -5.641 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.572 1.857 -7.999 1.00 0.00 H new ATOM 0 HG21 THR A 52 -14.721 1.370 -7.561 1.00 0.00 H new ATOM 0 HG22 THR A 52 -15.417 2.062 -6.077 1.00 0.00 H new ATOM 0 HG23 THR A 52 -14.741 3.134 -7.326 1.00 0.00 H new ATOM 712 N GLN A 53 -12.648 3.050 -2.733 1.00 0.00 N ATOM 713 CA GLN A 53 -12.847 2.601 -1.356 1.00 0.00 C ATOM 714 C GLN A 53 -12.765 1.082 -1.250 1.00 0.00 C ATOM 715 O GLN A 53 -13.043 0.508 -0.197 1.00 0.00 O ATOM 716 CB GLN A 53 -14.197 3.088 -0.828 1.00 0.00 C ATOM 717 CG GLN A 53 -14.106 3.791 0.516 1.00 0.00 C ATOM 718 CD GLN A 53 -14.300 2.847 1.686 1.00 0.00 C ATOM 719 OE1 GLN A 53 -15.419 2.432 1.986 1.00 0.00 O ATOM 720 NE2 GLN A 53 -13.206 2.501 2.355 1.00 0.00 N ATOM 0 H GLN A 53 -11.851 3.674 -2.859 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.049 3.028 -0.749 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -14.638 3.769 -1.556 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -14.871 2.236 -0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -13.133 4.275 0.603 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -14.859 4.578 0.561 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -12.298 2.869 2.072 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -13.274 1.868 3.152 1.00 0.00 H new ATOM 729 N LYS A 54 -12.384 0.433 -2.346 1.00 0.00 N ATOM 730 CA LYS A 54 -12.268 -1.019 -2.375 1.00 0.00 C ATOM 731 C LYS A 54 -10.807 -1.451 -2.326 1.00 0.00 C ATOM 732 O LYS A 54 -10.353 -2.030 -1.338 1.00 0.00 O ATOM 733 CB LYS A 54 -12.934 -1.580 -3.633 1.00 0.00 C ATOM 734 CG LYS A 54 -12.995 -3.099 -3.664 1.00 0.00 C ATOM 735 CD LYS A 54 -13.963 -3.594 -4.728 1.00 0.00 C ATOM 736 CE LYS A 54 -13.336 -3.555 -6.113 1.00 0.00 C ATOM 737 NZ LYS A 54 -14.280 -3.025 -7.134 1.00 0.00 N ATOM 0 H LYS A 54 -12.150 0.892 -3.227 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.775 -1.415 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -13.946 -1.183 -3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.390 -1.229 -4.510 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.001 -3.501 -3.859 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -13.303 -3.472 -2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -14.271 -4.613 -4.495 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -14.863 -2.979 -4.717 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.441 -2.934 -6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -13.020 -4.559 -6.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.815 -3.014 -8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -15.123 -3.632 -7.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -14.562 -2.058 -6.877 1.00 0.00 H new ATOM 751 N GLY A 55 -10.074 -1.166 -3.399 1.00 0.00 N ATOM 752 CA GLY A 55 -8.673 -1.535 -3.456 1.00 0.00 C ATOM 753 C GLY A 55 -8.069 -1.321 -4.828 1.00 0.00 C ATOM 754 O GLY A 55 -7.249 -2.119 -5.283 1.00 0.00 O ATOM 0 H GLY A 55 -10.426 -0.687 -4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -8.117 -0.950 -2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -8.565 -2.583 -3.175 1.00 0.00 H new ATOM 758 N THR A 56 -8.469 -0.238 -5.490 1.00 0.00 N ATOM 759 CA THR A 56 -7.951 0.074 -6.816 1.00 0.00 C ATOM 760 C THR A 56 -6.634 0.832 -6.713 1.00 0.00 C ATOM 761 O THR A 56 -6.615 2.021 -6.397 1.00 0.00 O ATOM 762 CB THR A 56 -8.953 0.914 -7.632 1.00 0.00 C ATOM 763 OG1 THR A 56 -10.230 0.264 -7.658 1.00 0.00 O ATOM 764 CG2 THR A 56 -8.455 1.119 -9.055 1.00 0.00 C ATOM 0 H THR A 56 -9.147 0.434 -5.131 1.00 0.00 H new ATOM 0 HA THR A 56 -7.790 -0.874 -7.329 1.00 0.00 H new ATOM 0 HB THR A 56 -9.050 1.889 -7.154 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.936 0.924 -7.496 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.179 1.714 -9.612 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.497 1.639 -9.034 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.332 0.151 -9.540 1.00 0.00 H new ATOM 772 N CYS A 57 -5.532 0.134 -6.972 1.00 0.00 N ATOM 773 CA CYS A 57 -4.207 0.742 -6.894 1.00 0.00 C ATOM 774 C CYS A 57 -3.858 1.480 -8.181 1.00 0.00 C ATOM 775 O CYS A 57 -3.710 0.871 -9.241 1.00 0.00 O ATOM 776 CB CYS A 57 -3.146 -0.322 -6.605 1.00 0.00 C ATOM 777 SG CYS A 57 -2.481 -0.261 -4.911 1.00 0.00 S ATOM 0 H CYS A 57 -5.530 -0.851 -7.237 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.224 1.464 -6.078 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.577 -1.308 -6.780 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.325 -0.203 -7.312 1.00 0.00 H new ATOM 782 N GLU A 58 -3.721 2.798 -8.073 1.00 0.00 N ATOM 783 CA GLU A 58 -3.380 3.631 -9.220 1.00 0.00 C ATOM 784 C GLU A 58 -2.617 4.876 -8.778 1.00 0.00 C ATOM 785 O GLU A 58 -2.519 5.165 -7.587 1.00 0.00 O ATOM 786 CB GLU A 58 -4.644 4.033 -9.986 1.00 0.00 C ATOM 787 CG GLU A 58 -5.798 4.444 -9.085 1.00 0.00 C ATOM 788 CD GLU A 58 -6.814 5.313 -9.801 1.00 0.00 C ATOM 789 OE1 GLU A 58 -6.410 6.093 -10.688 1.00 0.00 O ATOM 790 OE2 GLU A 58 -8.015 5.213 -9.472 1.00 0.00 O ATOM 0 H GLU A 58 -3.841 3.313 -7.201 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.738 3.049 -9.881 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.405 4.859 -10.656 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -4.961 3.198 -10.610 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.293 3.551 -8.704 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.407 4.984 -8.223 1.00 0.00 H new ATOM 797 N GLN A 59 -2.071 5.602 -9.749 1.00 0.00 N ATOM 798 CA GLN A 59 -1.305 6.812 -9.466 1.00 0.00 C ATOM 799 C GLN A 59 -2.130 7.821 -8.671 1.00 0.00 C ATOM 800 O GLN A 59 -2.930 8.566 -9.236 1.00 0.00 O ATOM 801 CB GLN A 59 -0.819 7.449 -10.769 1.00 0.00 C ATOM 802 CG GLN A 59 -0.263 6.446 -11.767 1.00 0.00 C ATOM 803 CD GLN A 59 -1.187 6.229 -12.950 1.00 0.00 C ATOM 804 OE1 GLN A 59 -1.914 5.238 -13.010 1.00 0.00 O ATOM 805 NE2 GLN A 59 -1.162 7.158 -13.899 1.00 0.00 N ATOM 0 H GLN A 59 -2.145 5.373 -10.740 1.00 0.00 H new ATOM 0 HA GLN A 59 -0.444 6.526 -8.861 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -1.646 7.988 -11.231 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -0.049 8.185 -10.539 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.705 6.794 -12.126 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -0.093 5.494 -11.264 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.543 7.964 -13.808 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -1.762 7.066 -14.719 1.00 0.00 H new ATOM 814 N LYS A 60 -1.915 7.842 -7.358 1.00 0.00 N ATOM 815 CA LYS A 60 -2.623 8.763 -6.472 1.00 0.00 C ATOM 816 C LYS A 60 -4.137 8.630 -6.621 1.00 0.00 C ATOM 817 O LYS A 60 -4.635 7.616 -7.113 1.00 0.00 O ATOM 818 CB LYS A 60 -2.195 10.205 -6.759 1.00 0.00 C ATOM 819 CG LYS A 60 -1.395 10.837 -5.633 1.00 0.00 C ATOM 820 CD LYS A 60 -2.276 11.685 -4.729 1.00 0.00 C ATOM 821 CE LYS A 60 -1.448 12.529 -3.773 1.00 0.00 C ATOM 822 NZ LYS A 60 -0.701 13.602 -4.485 1.00 0.00 N ATOM 0 H LYS A 60 -1.253 7.229 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 60 -2.361 8.505 -5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -1.599 10.224 -7.672 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.083 10.809 -6.946 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -0.914 10.056 -5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -0.601 11.455 -6.052 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -2.905 12.335 -5.338 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.943 11.038 -4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.102 12.977 -3.025 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.745 11.889 -3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.373 14.311 -3.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.118 13.189 -4.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.326 14.057 -5.181 1.00 0.00 H new ATOM 836 N LEU A 61 -4.858 9.667 -6.190 1.00 0.00 N ATOM 837 CA LEU A 61 -6.319 9.695 -6.266 1.00 0.00 C ATOM 838 C LEU A 61 -6.947 8.657 -5.338 1.00 0.00 C ATOM 839 O LEU A 61 -6.384 7.585 -5.113 1.00 0.00 O ATOM 840 CB LEU A 61 -6.790 9.467 -7.705 1.00 0.00 C ATOM 841 CG LEU A 61 -7.021 10.738 -8.528 1.00 0.00 C ATOM 842 CD1 LEU A 61 -8.172 11.548 -7.951 1.00 0.00 C ATOM 843 CD2 LEU A 61 -5.753 11.578 -8.585 1.00 0.00 C ATOM 0 H LEU A 61 -4.448 10.506 -5.781 1.00 0.00 H new ATOM 0 HA LEU A 61 -6.645 10.683 -5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -6.051 8.851 -8.218 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -7.719 8.897 -7.680 1.00 0.00 H new ATOM 0 HG LEU A 61 -7.284 10.444 -9.544 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -8.320 12.447 -8.549 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -9.082 10.948 -7.965 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -7.940 11.830 -6.924 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -5.938 12.476 -9.174 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -5.458 11.861 -7.574 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.954 10.999 -9.047 1.00 0.00 H new ATOM 855 N ALA A 62 -8.121 8.988 -4.808 1.00 0.00 N ATOM 856 CA ALA A 62 -8.842 8.095 -3.906 1.00 0.00 C ATOM 857 C ALA A 62 -10.341 8.369 -3.956 1.00 0.00 C ATOM 858 O ALA A 62 -11.136 7.475 -4.249 1.00 0.00 O ATOM 859 CB ALA A 62 -8.322 8.249 -2.483 1.00 0.00 C ATOM 0 H ALA A 62 -8.595 9.873 -4.989 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.672 7.069 -4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.869 7.577 -1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -7.261 8.002 -2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -8.464 9.278 -2.153 1.00 0.00 H new