USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 225 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 104:sc= 0.0747 USER MOD Single : A 19 SER OG : rot 73:sc= 0.397 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.0532 (180deg=-0.316) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -1.28 USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= 0.299 (180deg=0.191) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.411 -11.648 -9.472 1.00 0.00 N ATOM 2 CA ALA A 1 0.254 -10.697 -8.539 1.00 0.00 C ATOM 3 C ALA A 1 -0.758 -10.084 -7.571 1.00 0.00 C ATOM 4 O ALA A 1 -1.258 -8.978 -7.794 1.00 0.00 O ATOM 5 CB ALA A 1 0.981 -9.604 -9.316 1.00 0.00 C ATOM 0 H1 ALA A 1 0.296 -12.051 -10.119 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.858 -12.413 -8.928 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.136 -11.145 -10.022 1.00 0.00 H new ATOM 0 HA ALA A 1 0.988 -11.253 -7.955 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.461 -8.919 -8.617 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.737 -10.056 -9.958 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.265 -9.056 -9.928 1.00 0.00 H new ATOM 13 N ALA A 2 -1.055 -10.814 -6.496 1.00 0.00 N ATOM 14 CA ALA A 2 -2.008 -10.349 -5.489 1.00 0.00 C ATOM 15 C ALA A 2 -1.476 -9.122 -4.752 1.00 0.00 C ATOM 16 O ALA A 2 -0.264 -8.968 -4.576 1.00 0.00 O ATOM 17 CB ALA A 2 -2.332 -11.466 -4.505 1.00 0.00 C ATOM 0 H ALA A 2 -0.649 -11.729 -6.300 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.926 -10.060 -6.002 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.043 -11.102 -3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.768 -12.309 -5.042 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.418 -11.787 -4.005 1.00 0.00 H new ATOM 23 N CYS A 3 -2.388 -8.253 -4.323 1.00 0.00 N ATOM 24 CA CYS A 3 -2.012 -7.039 -3.607 1.00 0.00 C ATOM 25 C CYS A 3 -1.895 -7.298 -2.109 1.00 0.00 C ATOM 26 O CYS A 3 -2.901 -7.482 -1.420 1.00 0.00 O ATOM 27 CB CYS A 3 -3.038 -5.927 -3.857 1.00 0.00 C ATOM 28 SG CYS A 3 -2.381 -4.242 -3.631 1.00 0.00 S ATOM 0 H CYS A 3 -3.392 -8.368 -4.459 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.039 -6.722 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.421 -6.023 -4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.883 -6.069 -3.183 1.00 0.00 H new ATOM 33 N TYR A 4 -0.663 -7.287 -1.606 1.00 0.00 N ATOM 34 CA TYR A 4 -0.417 -7.496 -0.184 1.00 0.00 C ATOM 35 C TYR A 4 -0.195 -6.156 0.495 1.00 0.00 C ATOM 36 O TYR A 4 0.771 -5.460 0.196 1.00 0.00 O ATOM 37 CB TYR A 4 0.805 -8.391 0.038 1.00 0.00 C ATOM 38 CG TYR A 4 0.459 -9.829 0.352 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.032 -10.680 -0.629 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.623 -10.332 1.636 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.349 -11.993 -0.340 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.308 -11.642 1.935 1.00 0.00 C ATOM 43 CZ TYR A 4 -0.178 -12.470 0.943 1.00 0.00 C ATOM 44 OH TYR A 4 -0.493 -13.778 1.237 1.00 0.00 O ATOM 0 H TYR A 4 0.179 -7.136 -2.162 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.288 -7.991 0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.430 -8.364 -0.854 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.399 -7.983 0.856 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.168 -10.309 -1.634 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.004 -9.687 2.414 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.729 -12.643 -1.115 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.441 -12.017 2.939 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.313 -13.953 2.184 1.00 0.00 H new ATOM 54 N SER A 5 -1.099 -5.788 1.395 1.00 0.00 N ATOM 55 CA SER A 5 -0.991 -4.509 2.097 1.00 0.00 C ATOM 56 C SER A 5 0.320 -4.391 2.876 1.00 0.00 C ATOM 57 O SER A 5 0.769 -3.284 3.155 1.00 0.00 O ATOM 58 CB SER A 5 -2.180 -4.312 3.041 1.00 0.00 C ATOM 59 OG SER A 5 -2.299 -5.399 3.940 1.00 0.00 O ATOM 0 H SER A 5 -1.909 -6.350 1.656 1.00 0.00 H new ATOM 0 HA SER A 5 -0.999 -3.725 1.339 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.055 -3.385 3.600 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.097 -4.213 2.461 1.00 0.00 H new ATOM 0 HG SER A 5 -3.064 -5.250 4.534 1.00 0.00 H new ATOM 65 N SER A 6 0.938 -5.527 3.208 1.00 0.00 N ATOM 66 CA SER A 6 2.207 -5.518 3.932 1.00 0.00 C ATOM 67 C SER A 6 3.354 -5.240 2.962 1.00 0.00 C ATOM 68 O SER A 6 4.268 -4.468 3.261 1.00 0.00 O ATOM 69 CB SER A 6 2.432 -6.857 4.646 1.00 0.00 C ATOM 70 OG SER A 6 1.952 -6.813 5.978 1.00 0.00 O ATOM 0 H SER A 6 0.582 -6.457 2.988 1.00 0.00 H new ATOM 0 HA SER A 6 2.174 -4.730 4.684 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.926 -7.653 4.100 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.495 -7.098 4.647 1.00 0.00 H new ATOM 0 HG SER A 6 2.106 -7.679 6.410 1.00 0.00 H new ATOM 76 N ASP A 7 3.275 -5.859 1.785 1.00 0.00 N ATOM 77 CA ASP A 7 4.282 -5.681 0.741 1.00 0.00 C ATOM 78 C ASP A 7 4.098 -4.339 0.063 1.00 0.00 C ATOM 79 O ASP A 7 5.056 -3.593 -0.150 1.00 0.00 O ATOM 80 CB ASP A 7 4.171 -6.803 -0.295 1.00 0.00 C ATOM 81 CG ASP A 7 5.524 -7.338 -0.725 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.241 -7.900 0.131 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.865 -7.197 -1.919 1.00 0.00 O ATOM 0 H ASP A 7 2.518 -6.493 1.530 1.00 0.00 H new ATOM 0 HA ASP A 7 5.270 -5.716 1.200 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.578 -7.618 0.120 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.636 -6.433 -1.170 1.00 0.00 H new ATOM 88 N CYS A 8 2.849 -4.036 -0.253 1.00 0.00 N ATOM 89 CA CYS A 8 2.494 -2.793 -0.881 1.00 0.00 C ATOM 90 C CYS A 8 2.799 -1.631 0.054 1.00 0.00 C ATOM 91 O CYS A 8 3.197 -0.554 -0.390 1.00 0.00 O ATOM 92 CB CYS A 8 1.023 -2.840 -1.237 1.00 0.00 C ATOM 93 SG CYS A 8 0.623 -1.984 -2.792 1.00 0.00 S ATOM 0 H CYS A 8 2.057 -4.654 -0.077 1.00 0.00 H new ATOM 0 HA CYS A 8 3.078 -2.645 -1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.709 -3.881 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.447 -2.393 -0.427 1.00 0.00 H new ATOM 98 N ARG A 9 2.641 -1.873 1.357 1.00 0.00 N ATOM 99 CA ARG A 9 2.934 -0.866 2.361 1.00 0.00 C ATOM 100 C ARG A 9 4.405 -0.485 2.285 1.00 0.00 C ATOM 101 O ARG A 9 4.746 0.698 2.311 1.00 0.00 O ATOM 102 CB ARG A 9 2.601 -1.381 3.758 1.00 0.00 C ATOM 103 CG ARG A 9 3.327 -0.636 4.860 1.00 0.00 C ATOM 104 CD ARG A 9 3.017 -1.218 6.235 1.00 0.00 C ATOM 105 NE ARG A 9 1.578 -1.256 6.511 1.00 0.00 N ATOM 106 CZ ARG A 9 1.054 -1.589 7.694 1.00 0.00 C ATOM 107 NH1 ARG A 9 1.844 -1.918 8.713 1.00 0.00 N ATOM 108 NH2 ARG A 9 -0.265 -1.594 7.858 1.00 0.00 N ATOM 0 H ARG A 9 2.311 -2.761 1.735 1.00 0.00 H new ATOM 0 HA ARG A 9 2.319 0.012 2.165 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.526 -1.300 3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.853 -2.440 3.817 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.401 -0.678 4.681 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.041 0.416 4.837 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.424 -2.227 6.300 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.516 -0.623 7.000 1.00 0.00 H new ATOM 0 HE ARG A 9 0.938 -1.014 5.754 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.857 -1.917 8.594 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.437 -2.171 9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.876 -1.344 7.081 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.666 -1.848 8.761 1.00 0.00 H new ATOM 122 N VAL A 10 5.276 -1.498 2.170 1.00 0.00 N ATOM 123 CA VAL A 10 6.709 -1.245 2.063 1.00 0.00 C ATOM 124 C VAL A 10 6.980 -0.335 0.869 1.00 0.00 C ATOM 125 O VAL A 10 7.848 0.537 0.926 1.00 0.00 O ATOM 126 CB VAL A 10 7.515 -2.555 1.907 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.004 -2.262 1.772 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.250 -3.494 3.075 1.00 0.00 C ATOM 0 H VAL A 10 5.013 -2.483 2.149 1.00 0.00 H new ATOM 0 HA VAL A 10 7.031 -0.762 2.985 1.00 0.00 H new ATOM 0 HB VAL A 10 7.185 -3.050 0.994 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.551 -3.199 1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.174 -1.639 0.894 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.354 -1.739 2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.827 -4.409 2.944 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.544 -3.009 4.006 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.188 -3.737 3.113 1.00 0.00 H new ATOM 138 N LYS A 11 6.205 -0.527 -0.203 1.00 0.00 N ATOM 139 CA LYS A 11 6.336 0.295 -1.398 1.00 0.00 C ATOM 140 C LYS A 11 5.953 1.740 -1.095 1.00 0.00 C ATOM 141 O LYS A 11 6.535 2.667 -1.651 1.00 0.00 O ATOM 142 CB LYS A 11 5.466 -0.253 -2.533 1.00 0.00 C ATOM 143 CG LYS A 11 5.679 -1.732 -2.822 1.00 0.00 C ATOM 144 CD LYS A 11 5.405 -2.055 -4.281 1.00 0.00 C ATOM 145 CE LYS A 11 5.012 -3.512 -4.463 1.00 0.00 C ATOM 146 NZ LYS A 11 5.524 -4.071 -5.745 1.00 0.00 N ATOM 0 H LYS A 11 5.483 -1.245 -0.262 1.00 0.00 H new ATOM 0 HA LYS A 11 7.378 0.266 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.418 -0.090 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.670 0.316 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.703 -2.010 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.023 -2.327 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.607 -1.412 -4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.293 -1.839 -4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.400 -4.099 -3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.926 -3.601 -4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.234 -5.066 -5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.134 -3.527 -6.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.562 -4.010 -5.760 1.00 0.00 H new ATOM 160 N CYS A 12 4.988 1.925 -0.194 1.00 0.00 N ATOM 161 CA CYS A 12 4.556 3.265 0.192 1.00 0.00 C ATOM 162 C CYS A 12 5.600 3.901 1.104 1.00 0.00 C ATOM 163 O CYS A 12 5.965 5.061 0.923 1.00 0.00 O ATOM 164 CB CYS A 12 3.195 3.239 0.898 1.00 0.00 C ATOM 165 SG CYS A 12 1.765 2.989 -0.207 1.00 0.00 S ATOM 0 H CYS A 12 4.494 1.168 0.279 1.00 0.00 H new ATOM 0 HA CYS A 12 4.450 3.858 -0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.203 2.444 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.062 4.178 1.435 1.00 0.00 H new ATOM 170 N VAL A 13 6.094 3.127 2.074 1.00 0.00 N ATOM 171 CA VAL A 13 7.111 3.614 2.999 1.00 0.00 C ATOM 172 C VAL A 13 8.368 4.046 2.238 1.00 0.00 C ATOM 173 O VAL A 13 9.046 4.994 2.632 1.00 0.00 O ATOM 174 CB VAL A 13 7.472 2.539 4.044 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.623 3.001 4.925 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.253 2.180 4.885 1.00 0.00 C ATOM 0 H VAL A 13 5.804 2.163 2.236 1.00 0.00 H new ATOM 0 HA VAL A 13 6.699 4.477 3.522 1.00 0.00 H new ATOM 0 HB VAL A 13 7.797 1.644 3.514 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.858 2.225 5.653 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.499 3.195 4.307 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.338 3.914 5.447 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.527 1.420 5.617 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.893 3.069 5.403 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.466 1.793 4.238 1.00 0.00 H new ATOM 186 N ALA A 14 8.664 3.342 1.144 1.00 0.00 N ATOM 187 CA ALA A 14 9.830 3.647 0.319 1.00 0.00 C ATOM 188 C ALA A 14 9.525 4.736 -0.715 1.00 0.00 C ATOM 189 O ALA A 14 10.441 5.393 -1.211 1.00 0.00 O ATOM 190 CB ALA A 14 10.317 2.395 -0.383 1.00 0.00 C ATOM 0 H ALA A 14 8.109 2.554 0.809 1.00 0.00 H new ATOM 0 HA ALA A 14 10.611 4.021 0.981 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.186 2.636 -0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.592 1.645 0.359 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.523 2.002 -1.019 1.00 0.00 H new ATOM 196 N MET A 15 8.240 4.927 -1.035 1.00 0.00 N ATOM 197 CA MET A 15 7.839 5.940 -2.012 1.00 0.00 C ATOM 198 C MET A 15 7.480 7.261 -1.322 1.00 0.00 C ATOM 199 O MET A 15 6.870 8.142 -1.932 1.00 0.00 O ATOM 200 CB MET A 15 6.645 5.447 -2.837 1.00 0.00 C ATOM 201 CG MET A 15 7.011 4.410 -3.885 1.00 0.00 C ATOM 202 SD MET A 15 5.571 3.553 -4.554 1.00 0.00 S ATOM 203 CE MET A 15 5.941 3.587 -6.306 1.00 0.00 C ATOM 0 H MET A 15 7.467 4.397 -0.634 1.00 0.00 H new ATOM 0 HA MET A 15 8.686 6.114 -2.676 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.900 5.022 -2.164 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.179 6.300 -3.330 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.549 4.897 -4.699 1.00 0.00 H new ATOM 0 HG3 MET A 15 7.691 3.680 -3.445 1.00 0.00 H new ATOM 0 HE1 MET A 15 5.140 3.093 -6.857 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.027 4.621 -6.640 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.881 3.067 -6.489 1.00 0.00 H new ATOM 213 N GLY A 16 7.878 7.401 -0.053 1.00 0.00 N ATOM 214 CA GLY A 16 7.605 8.625 0.686 1.00 0.00 C ATOM 215 C GLY A 16 6.242 8.629 1.359 1.00 0.00 C ATOM 216 O GLY A 16 5.453 9.557 1.169 1.00 0.00 O ATOM 0 H GLY A 16 8.384 6.688 0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.377 8.764 1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.669 9.474 0.006 1.00 0.00 H new ATOM 220 N PHE A 17 5.967 7.594 2.152 1.00 0.00 N ATOM 221 CA PHE A 17 4.694 7.484 2.866 1.00 0.00 C ATOM 222 C PHE A 17 4.896 6.827 4.229 1.00 0.00 C ATOM 223 O PHE A 17 5.952 6.248 4.497 1.00 0.00 O ATOM 224 CB PHE A 17 3.684 6.678 2.038 1.00 0.00 C ATOM 225 CG PHE A 17 3.317 7.325 0.736 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.271 8.221 0.675 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.020 7.037 -0.423 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.924 8.823 -0.519 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.680 7.635 -1.621 1.00 0.00 C ATOM 230 CZ PHE A 17 2.631 8.531 -1.669 1.00 0.00 C ATOM 0 H PHE A 17 6.609 6.819 2.317 1.00 0.00 H new ATOM 0 HA PHE A 17 4.301 8.489 3.019 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.098 5.690 1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.779 6.531 2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.716 8.455 1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.842 6.338 -0.389 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.101 9.521 -0.553 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.234 7.402 -2.518 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.364 9.002 -2.603 1.00 0.00 H new ATOM 240 N SER A 18 3.887 6.923 5.097 1.00 0.00 N ATOM 241 CA SER A 18 3.977 6.331 6.436 1.00 0.00 C ATOM 242 C SER A 18 3.481 4.879 6.463 1.00 0.00 C ATOM 243 O SER A 18 3.543 4.226 7.505 1.00 0.00 O ATOM 244 CB SER A 18 3.198 7.170 7.456 1.00 0.00 C ATOM 245 OG SER A 18 3.424 8.557 7.267 1.00 0.00 O ATOM 0 H SER A 18 3.007 7.399 4.901 1.00 0.00 H new ATOM 0 HA SER A 18 5.032 6.326 6.708 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.133 6.958 7.366 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.495 6.886 8.466 1.00 0.00 H new ATOM 0 HG SER A 18 2.643 8.960 6.834 1.00 0.00 H new ATOM 251 N SER A 19 2.996 4.389 5.318 1.00 0.00 N ATOM 252 CA SER A 19 2.487 3.015 5.189 1.00 0.00 C ATOM 253 C SER A 19 1.635 2.871 3.928 1.00 0.00 C ATOM 254 O SER A 19 1.545 3.797 3.124 1.00 0.00 O ATOM 255 CB SER A 19 1.669 2.613 6.426 1.00 0.00 C ATOM 256 OG SER A 19 2.405 1.733 7.258 1.00 0.00 O ATOM 0 H SER A 19 2.944 4.930 4.455 1.00 0.00 H new ATOM 0 HA SER A 19 3.345 2.348 5.111 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.392 3.505 6.989 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.742 2.133 6.113 1.00 0.00 H new ATOM 0 HG SER A 19 3.114 2.232 7.715 1.00 0.00 H new ATOM 262 N GLY A 20 1.013 1.705 3.760 1.00 0.00 N ATOM 263 CA GLY A 20 0.175 1.460 2.596 1.00 0.00 C ATOM 264 C GLY A 20 -0.720 0.249 2.773 1.00 0.00 C ATOM 265 O GLY A 20 -0.489 -0.571 3.664 1.00 0.00 O ATOM 0 H GLY A 20 1.075 0.923 4.412 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.441 2.339 2.404 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.808 1.316 1.720 1.00 0.00 H new ATOM 269 N LYS A 21 -1.745 0.134 1.930 1.00 0.00 N ATOM 270 CA LYS A 21 -2.667 -0.981 2.007 1.00 0.00 C ATOM 271 C LYS A 21 -3.035 -1.500 0.631 1.00 0.00 C ATOM 272 O LYS A 21 -2.615 -0.970 -0.397 1.00 0.00 O ATOM 273 CB LYS A 21 -3.942 -0.584 2.751 1.00 0.00 C ATOM 274 CG LYS A 21 -4.631 0.653 2.194 1.00 0.00 C ATOM 275 CD LYS A 21 -5.769 1.108 3.098 1.00 0.00 C ATOM 276 CE LYS A 21 -7.057 1.321 2.318 1.00 0.00 C ATOM 277 NZ LYS A 21 -8.246 1.395 3.215 1.00 0.00 N ATOM 0 H LYS A 21 -1.952 0.803 1.188 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.158 -1.774 2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.641 -1.420 2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.698 -0.409 3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.905 1.459 2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.019 0.438 1.198 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.934 0.364 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.488 2.035 3.597 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.982 2.241 1.738 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.189 0.506 1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.103 1.541 2.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.333 0.507 3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.132 2.189 3.877 1.00 0.00 H new ATOM 291 N CYS A 22 -3.834 -2.547 0.646 1.00 0.00 N ATOM 292 CA CYS A 22 -4.309 -3.200 -0.561 1.00 0.00 C ATOM 293 C CYS A 22 -5.787 -3.552 -0.426 1.00 0.00 C ATOM 294 O CYS A 22 -6.204 -4.141 0.575 1.00 0.00 O ATOM 295 CB CYS A 22 -3.491 -4.459 -0.809 1.00 0.00 C ATOM 296 SG CYS A 22 -1.906 -4.164 -1.659 1.00 0.00 S ATOM 0 H CYS A 22 -4.177 -2.975 1.506 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.193 -2.521 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.293 -4.944 0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.085 -5.154 -1.403 1.00 0.00 H new ATOM 301 N ILE A 23 -6.575 -3.182 -1.429 1.00 0.00 N ATOM 302 CA ILE A 23 -7.997 -3.442 -1.430 1.00 0.00 C ATOM 303 C ILE A 23 -8.340 -4.485 -2.511 1.00 0.00 C ATOM 304 O ILE A 23 -7.511 -5.346 -2.808 1.00 0.00 O ATOM 305 CB ILE A 23 -8.755 -2.107 -1.632 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.173 -2.203 -1.082 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.742 -1.668 -3.092 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.352 -1.472 0.229 1.00 0.00 C ATOM 0 H ILE A 23 -6.240 -2.694 -2.260 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.309 -3.862 -0.474 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.231 -1.335 -1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.869 -1.796 -1.816 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.432 -3.253 -0.944 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.284 -0.728 -3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.712 -1.531 -3.422 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.221 -2.431 -3.706 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.383 -1.579 0.567 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.680 -1.894 0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.123 -0.415 0.091 1.00 0.00 H new ATOM 320 N ASN A 24 -9.545 -4.416 -3.092 1.00 0.00 N ATOM 321 CA ASN A 24 -9.968 -5.356 -4.126 1.00 0.00 C ATOM 322 C ASN A 24 -8.831 -5.681 -5.092 1.00 0.00 C ATOM 323 O ASN A 24 -8.593 -6.841 -5.427 1.00 0.00 O ATOM 324 CB ASN A 24 -11.139 -4.767 -4.914 1.00 0.00 C ATOM 325 CG ASN A 24 -12.414 -5.569 -4.742 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.788 -6.356 -5.608 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.090 -5.370 -3.615 1.00 0.00 N ATOM 0 H ASN A 24 -10.245 -3.712 -2.858 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.271 -6.278 -3.629 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.312 -3.741 -4.589 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.878 -4.727 -5.972 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.956 -5.881 -3.443 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.743 -4.707 -2.922 1.00 0.00 H new ATOM 334 N SER A 25 -8.133 -4.636 -5.524 1.00 0.00 N ATOM 335 CA SER A 25 -7.010 -4.762 -6.442 1.00 0.00 C ATOM 336 C SER A 25 -6.347 -3.400 -6.647 1.00 0.00 C ATOM 337 O SER A 25 -5.905 -3.063 -7.748 1.00 0.00 O ATOM 338 CB SER A 25 -7.471 -5.347 -7.783 1.00 0.00 C ATOM 339 OG SER A 25 -6.502 -6.235 -8.314 1.00 0.00 O ATOM 0 H SER A 25 -8.332 -3.675 -5.245 1.00 0.00 H new ATOM 0 HA SER A 25 -6.279 -5.445 -6.009 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.416 -5.874 -7.648 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.655 -4.539 -8.491 1.00 0.00 H new ATOM 0 HG SER A 25 -6.821 -6.595 -9.168 1.00 0.00 H new ATOM 345 N LYS A 26 -6.288 -2.623 -5.565 1.00 0.00 N ATOM 346 CA LYS A 26 -5.692 -1.295 -5.586 1.00 0.00 C ATOM 347 C LYS A 26 -4.901 -1.059 -4.307 1.00 0.00 C ATOM 348 O LYS A 26 -5.194 -1.646 -3.265 1.00 0.00 O ATOM 349 CB LYS A 26 -6.775 -0.222 -5.738 1.00 0.00 C ATOM 350 CG LYS A 26 -7.567 -0.323 -7.034 1.00 0.00 C ATOM 351 CD LYS A 26 -9.051 -0.529 -6.767 1.00 0.00 C ATOM 352 CE LYS A 26 -9.867 -0.510 -8.054 1.00 0.00 C ATOM 353 NZ LYS A 26 -9.737 0.784 -8.789 1.00 0.00 N ATOM 0 H LYS A 26 -6.652 -2.899 -4.653 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.018 -1.231 -6.440 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.464 -0.294 -4.896 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.308 0.761 -5.685 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.424 0.585 -7.620 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.185 -1.151 -7.631 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.200 -1.481 -6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.411 0.252 -6.097 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.542 -1.326 -8.699 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.916 -0.688 -7.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.498 0.861 -9.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.807 1.574 -8.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.815 0.819 -9.269 1.00 0.00 H new ATOM 367 N CYS A 27 -3.893 -0.203 -4.400 1.00 0.00 N ATOM 368 CA CYS A 27 -3.042 0.115 -3.273 1.00 0.00 C ATOM 369 C CYS A 27 -3.186 1.568 -2.865 1.00 0.00 C ATOM 370 O CYS A 27 -3.196 2.470 -3.704 1.00 0.00 O ATOM 371 CB CYS A 27 -1.595 -0.159 -3.643 1.00 0.00 C ATOM 372 SG CYS A 27 -0.483 -0.388 -2.222 1.00 0.00 S ATOM 0 H CYS A 27 -3.646 0.287 -5.260 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.344 -0.509 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.556 -1.052 -4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.225 0.669 -4.248 1.00 0.00 H new ATOM 377 N LYS A 28 -3.262 1.780 -1.565 1.00 0.00 N ATOM 378 CA LYS A 28 -3.365 3.120 -1.008 1.00 0.00 C ATOM 379 C LYS A 28 -2.227 3.345 -0.031 1.00 0.00 C ATOM 380 O LYS A 28 -1.819 2.423 0.672 1.00 0.00 O ATOM 381 CB LYS A 28 -4.707 3.325 -0.311 1.00 0.00 C ATOM 382 CG LYS A 28 -4.831 4.669 0.393 1.00 0.00 C ATOM 383 CD LYS A 28 -6.277 4.996 0.741 1.00 0.00 C ATOM 384 CE LYS A 28 -7.003 5.648 -0.429 1.00 0.00 C ATOM 385 NZ LYS A 28 -8.465 5.783 -0.179 1.00 0.00 N ATOM 0 H LYS A 28 -3.254 1.036 -0.868 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.299 3.843 -1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.506 3.235 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.853 2.528 0.418 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.232 4.659 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.425 5.453 -0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.798 4.083 1.029 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.302 5.663 1.603 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.576 6.633 -0.616 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.843 5.055 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.918 6.231 -1.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.879 4.841 -0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.620 6.371 0.665 1.00 0.00 H new ATOM 399 N CYS A 29 -1.718 4.563 0.014 1.00 0.00 N ATOM 400 CA CYS A 29 -0.622 4.884 0.918 1.00 0.00 C ATOM 401 C CYS A 29 -1.136 5.604 2.160 1.00 0.00 C ATOM 402 O CYS A 29 -2.163 6.284 2.125 1.00 0.00 O ATOM 403 CB CYS A 29 0.447 5.722 0.219 1.00 0.00 C ATOM 404 SG CYS A 29 1.429 4.819 -1.029 1.00 0.00 S ATOM 0 H CYS A 29 -2.041 5.343 -0.559 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.164 3.944 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.035 6.572 -0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.124 6.125 0.972 1.00 0.00 H new ATOM 409 N TYR A 30 -0.405 5.433 3.254 1.00 0.00 N ATOM 410 CA TYR A 30 -0.755 6.038 4.533 1.00 0.00 C ATOM 411 C TYR A 30 -0.007 7.351 4.719 1.00 0.00 C ATOM 412 O TYR A 30 0.828 7.484 5.615 1.00 0.00 O ATOM 413 CB TYR A 30 -0.425 5.083 5.685 1.00 0.00 C ATOM 414 CG TYR A 30 -1.245 3.805 5.714 1.00 0.00 C ATOM 415 CD1 TYR A 30 -1.999 3.394 4.620 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.259 3.010 6.851 1.00 0.00 C ATOM 417 CE1 TYR A 30 -2.742 2.232 4.664 1.00 0.00 C ATOM 418 CE2 TYR A 30 -1.998 1.845 6.902 1.00 0.00 C ATOM 419 CZ TYR A 30 -2.740 1.461 5.806 1.00 0.00 C ATOM 420 OH TYR A 30 -3.479 0.303 5.853 1.00 0.00 O ATOM 0 H TYR A 30 0.446 4.872 3.280 1.00 0.00 H new ATOM 0 HA TYR A 30 -1.827 6.237 4.537 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.631 4.818 5.626 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.569 5.611 6.628 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.003 3.994 3.722 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.681 3.308 7.713 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.323 1.928 3.806 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.995 1.238 7.795 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.366 -0.122 6.729 1.00 0.00 H new ATOM 430 N LYS A 31 -0.310 8.313 3.854 1.00 0.00 N ATOM 431 CA LYS A 31 0.330 9.628 3.904 1.00 0.00 C ATOM 432 C LYS A 31 0.263 10.217 5.313 1.00 0.00 C ATOM 433 O LYS A 31 -0.860 10.363 5.845 1.00 0.00 O ATOM 434 CB LYS A 31 -0.334 10.593 2.913 1.00 0.00 C ATOM 435 CG LYS A 31 -0.258 10.141 1.462 1.00 0.00 C ATOM 436 CD LYS A 31 -1.470 10.598 0.665 1.00 0.00 C ATOM 437 CE LYS A 31 -1.169 10.653 -0.828 1.00 0.00 C ATOM 438 NZ LYS A 31 -1.186 9.300 -1.455 1.00 0.00 N ATOM 439 OXT LYS A 31 1.335 10.521 5.877 1.00 0.00 O ATOM 0 H LYS A 31 -0.996 8.209 3.107 1.00 0.00 H new ATOM 0 HA LYS A 31 1.376 9.496 3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.381 10.718 3.189 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.138 11.571 3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.649 10.537 1.005 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.186 9.054 1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.302 9.917 0.844 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.783 11.583 1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.903 11.290 -1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.193 11.112 -0.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.434 9.387 -2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.246 8.865 -1.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.890 8.704 -0.975 1.00 0.00 H new TER 453 LYS A 31