USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=11 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+ 172:sc= -0.0102 (180deg=-0.0724) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0342 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0279 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.128) USER MOD Single : A 15 MET CE :methyl -179:sc= -1.42 (180deg=-1.44) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 72:sc= -0.287 USER MOD Single : A 21 LYS NZ :NH3+ 154:sc= -0.276 (180deg=-1.63) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -1.39 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.054 -11.304 -9.523 1.00 0.00 N ATOM 2 CA ALA A 1 -1.872 -10.098 -9.203 1.00 0.00 C ATOM 3 C ALA A 1 -2.327 -10.094 -7.739 1.00 0.00 C ATOM 4 O ALA A 1 -3.420 -9.618 -7.421 1.00 0.00 O ATOM 5 CB ALA A 1 -3.078 -10.019 -10.136 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.879 -11.343 -10.547 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.146 -11.252 -9.018 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.566 -12.159 -9.227 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.245 -9.219 -9.354 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.668 -9.135 -9.894 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.735 -9.955 -11.169 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.693 -10.911 -10.012 1.00 0.00 H new ATOM 13 N ALA A 2 -1.483 -10.617 -6.847 1.00 0.00 N ATOM 14 CA ALA A 2 -1.807 -10.661 -5.425 1.00 0.00 C ATOM 15 C ALA A 2 -1.349 -9.387 -4.722 1.00 0.00 C ATOM 16 O ALA A 2 -0.151 -9.170 -4.529 1.00 0.00 O ATOM 17 CB ALA A 2 -1.184 -11.889 -4.776 1.00 0.00 C ATOM 0 H ALA A 2 -0.574 -11.014 -7.086 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.890 -10.729 -5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.435 -11.907 -3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.569 -12.789 -5.255 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.101 -11.852 -4.892 1.00 0.00 H new ATOM 23 N CYS A 3 -2.312 -8.545 -4.351 1.00 0.00 N ATOM 24 CA CYS A 3 -2.016 -7.285 -3.676 1.00 0.00 C ATOM 25 C CYS A 3 -1.932 -7.481 -2.163 1.00 0.00 C ATOM 26 O CYS A 3 -2.926 -7.824 -1.517 1.00 0.00 O ATOM 27 CB CYS A 3 -3.082 -6.241 -4.014 1.00 0.00 C ATOM 28 SG CYS A 3 -2.509 -4.519 -3.879 1.00 0.00 S ATOM 0 H CYS A 3 -3.306 -8.714 -4.507 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.047 -6.931 -4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.436 -6.416 -5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.935 -6.381 -3.350 1.00 0.00 H new ATOM 33 N TYR A 4 -0.743 -7.258 -1.603 1.00 0.00 N ATOM 34 CA TYR A 4 -0.529 -7.402 -0.163 1.00 0.00 C ATOM 35 C TYR A 4 -0.362 -6.044 0.506 1.00 0.00 C ATOM 36 O TYR A 4 0.244 -5.133 -0.060 1.00 0.00 O ATOM 37 CB TYR A 4 0.705 -8.263 0.121 1.00 0.00 C ATOM 38 CG TYR A 4 0.378 -9.647 0.637 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.146 -10.621 -0.205 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.595 -9.979 1.970 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.447 -11.885 0.268 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.296 -11.241 2.448 1.00 0.00 C ATOM 43 CZ TYR A 4 -0.223 -12.189 1.594 1.00 0.00 C ATOM 44 OH TYR A 4 -0.522 -13.447 2.067 1.00 0.00 O ATOM 0 H TYR A 4 0.087 -6.977 -2.125 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.411 -7.892 0.249 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.290 -8.355 -0.794 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.333 -7.752 0.851 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.321 -10.387 -1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.004 -9.239 2.642 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.856 -12.631 -0.398 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.469 -11.483 3.486 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.304 -13.498 3.021 1.00 0.00 H new ATOM 54 N SER A 5 -0.898 -5.921 1.717 1.00 0.00 N ATOM 55 CA SER A 5 -0.807 -4.672 2.470 1.00 0.00 C ATOM 56 C SER A 5 0.599 -4.456 3.029 1.00 0.00 C ATOM 57 O SER A 5 1.028 -3.315 3.207 1.00 0.00 O ATOM 58 CB SER A 5 -1.829 -4.650 3.612 1.00 0.00 C ATOM 59 OG SER A 5 -2.920 -5.518 3.347 1.00 0.00 O ATOM 0 H SER A 5 -1.399 -6.668 2.198 1.00 0.00 H new ATOM 0 HA SER A 5 -1.029 -3.860 1.778 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.344 -4.946 4.542 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.197 -3.634 3.754 1.00 0.00 H new ATOM 0 HG SER A 5 -3.554 -5.484 4.093 1.00 0.00 H new ATOM 65 N SER A 6 1.318 -5.549 3.294 1.00 0.00 N ATOM 66 CA SER A 6 2.675 -5.452 3.824 1.00 0.00 C ATOM 67 C SER A 6 3.631 -4.984 2.735 1.00 0.00 C ATOM 68 O SER A 6 4.487 -4.129 2.969 1.00 0.00 O ATOM 69 CB SER A 6 3.130 -6.799 4.403 1.00 0.00 C ATOM 70 OG SER A 6 3.847 -7.569 3.447 1.00 0.00 O ATOM 0 H SER A 6 0.985 -6.502 3.151 1.00 0.00 H new ATOM 0 HA SER A 6 2.681 -4.719 4.631 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.759 -6.626 5.276 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.260 -7.361 4.744 1.00 0.00 H new ATOM 0 HG SER A 6 4.122 -8.418 3.851 1.00 0.00 H new ATOM 76 N ASP A 7 3.454 -5.534 1.538 1.00 0.00 N ATOM 77 CA ASP A 7 4.277 -5.160 0.397 1.00 0.00 C ATOM 78 C ASP A 7 3.917 -3.751 -0.037 1.00 0.00 C ATOM 79 O ASP A 7 4.791 -2.912 -0.261 1.00 0.00 O ATOM 80 CB ASP A 7 4.065 -6.144 -0.753 1.00 0.00 C ATOM 81 CG ASP A 7 5.366 -6.563 -1.407 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.031 -5.696 -2.011 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.719 -7.757 -1.315 1.00 0.00 O ATOM 0 H ASP A 7 2.747 -6.241 1.335 1.00 0.00 H new ATOM 0 HA ASP A 7 5.329 -5.191 0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.549 -7.028 -0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.416 -5.689 -1.501 1.00 0.00 H new ATOM 88 N CYS A 8 2.612 -3.498 -0.114 1.00 0.00 N ATOM 89 CA CYS A 8 2.100 -2.186 -0.477 1.00 0.00 C ATOM 90 C CYS A 8 2.726 -1.125 0.407 1.00 0.00 C ATOM 91 O CYS A 8 3.267 -0.129 -0.076 1.00 0.00 O ATOM 92 CB CYS A 8 0.588 -2.147 -0.294 1.00 0.00 C ATOM 93 SG CYS A 8 -0.152 -0.516 -0.602 1.00 0.00 S ATOM 0 H CYS A 8 1.888 -4.192 0.072 1.00 0.00 H new ATOM 0 HA CYS A 8 2.349 -1.992 -1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.132 -2.874 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.347 -2.458 0.723 1.00 0.00 H new ATOM 98 N ARG A 9 2.641 -1.360 1.711 1.00 0.00 N ATOM 99 CA ARG A 9 3.191 -0.445 2.691 1.00 0.00 C ATOM 100 C ARG A 9 4.673 -0.192 2.438 1.00 0.00 C ATOM 101 O ARG A 9 5.109 0.957 2.425 1.00 0.00 O ATOM 102 CB ARG A 9 2.999 -0.990 4.102 1.00 0.00 C ATOM 103 CG ARG A 9 3.958 -0.376 5.101 1.00 0.00 C ATOM 104 CD ARG A 9 3.681 -0.854 6.517 1.00 0.00 C ATOM 105 NE ARG A 9 2.300 -0.607 6.922 1.00 0.00 N ATOM 106 CZ ARG A 9 1.686 -1.246 7.920 1.00 0.00 C ATOM 107 NH1 ARG A 9 2.337 -2.157 8.639 1.00 0.00 N ATOM 108 NH2 ARG A 9 0.419 -0.965 8.204 1.00 0.00 N ATOM 0 H ARG A 9 2.192 -2.184 2.111 1.00 0.00 H new ATOM 0 HA ARG A 9 2.655 0.500 2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.975 -0.801 4.424 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.135 -2.071 4.091 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.982 -0.630 4.825 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.877 0.710 5.062 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.893 -1.921 6.587 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.356 -0.349 7.208 1.00 0.00 H new ATOM 0 HE ARG A 9 1.771 0.099 6.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.312 -2.371 8.429 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.861 -2.641 9.400 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.082 -0.263 7.660 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.053 -1.452 8.966 1.00 0.00 H new ATOM 122 N VAL A 10 5.446 -1.264 2.237 1.00 0.00 N ATOM 123 CA VAL A 10 6.877 -1.125 1.986 1.00 0.00 C ATOM 124 C VAL A 10 7.118 -0.215 0.786 1.00 0.00 C ATOM 125 O VAL A 10 8.012 0.629 0.808 1.00 0.00 O ATOM 126 CB VAL A 10 7.560 -2.492 1.752 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.044 -2.314 1.451 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.363 -3.410 2.952 1.00 0.00 C ATOM 0 H VAL A 10 5.106 -2.226 2.244 1.00 0.00 H new ATOM 0 HA VAL A 10 7.320 -0.680 2.877 1.00 0.00 H new ATOM 0 HB VAL A 10 7.090 -2.958 0.886 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.502 -3.290 1.290 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.163 -1.705 0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.529 -1.820 2.293 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.852 -4.365 2.763 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.798 -2.948 3.839 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.298 -3.574 3.114 1.00 0.00 H new ATOM 138 N LYS A 11 6.299 -0.379 -0.251 1.00 0.00 N ATOM 139 CA LYS A 11 6.407 0.447 -1.445 1.00 0.00 C ATOM 140 C LYS A 11 6.038 1.894 -1.129 1.00 0.00 C ATOM 141 O LYS A 11 6.553 2.822 -1.752 1.00 0.00 O ATOM 142 CB LYS A 11 5.496 -0.081 -2.554 1.00 0.00 C ATOM 143 CG LYS A 11 5.803 -1.505 -2.984 1.00 0.00 C ATOM 144 CD LYS A 11 4.623 -2.127 -3.711 1.00 0.00 C ATOM 145 CE LYS A 11 4.915 -3.560 -4.121 1.00 0.00 C ATOM 146 NZ LYS A 11 3.697 -4.413 -4.070 1.00 0.00 N ATOM 0 H LYS A 11 5.555 -1.076 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 11 7.441 0.407 -1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.462 -0.031 -2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.579 0.575 -3.421 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.678 -1.510 -3.634 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.052 -2.106 -2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.744 -2.104 -3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.386 -1.535 -4.595 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.324 -3.572 -5.131 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.678 -3.977 -3.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.964 -5.409 -4.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.235 -4.303 -3.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.039 -4.124 -4.822 1.00 0.00 H new ATOM 160 N CYS A 12 5.150 2.076 -0.151 1.00 0.00 N ATOM 161 CA CYS A 12 4.719 3.411 0.251 1.00 0.00 C ATOM 162 C CYS A 12 5.748 4.053 1.177 1.00 0.00 C ATOM 163 O CYS A 12 6.063 5.233 1.037 1.00 0.00 O ATOM 164 CB CYS A 12 3.354 3.357 0.940 1.00 0.00 C ATOM 165 SG CYS A 12 1.977 2.917 -0.171 1.00 0.00 S ATOM 0 H CYS A 12 4.717 1.317 0.375 1.00 0.00 H new ATOM 0 HA CYS A 12 4.630 4.020 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.397 2.632 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.147 4.328 1.390 1.00 0.00 H new ATOM 170 N VAL A 13 6.286 3.265 2.109 1.00 0.00 N ATOM 171 CA VAL A 13 7.293 3.760 3.038 1.00 0.00 C ATOM 172 C VAL A 13 8.581 4.090 2.290 1.00 0.00 C ATOM 173 O VAL A 13 9.322 4.995 2.675 1.00 0.00 O ATOM 174 CB VAL A 13 7.584 2.725 4.146 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.689 3.213 5.069 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.316 2.416 4.935 1.00 0.00 C ATOM 0 H VAL A 13 6.039 2.284 2.238 1.00 0.00 H new ATOM 0 HA VAL A 13 6.904 4.664 3.506 1.00 0.00 H new ATOM 0 HB VAL A 13 7.926 1.805 3.672 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.875 2.466 5.841 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.600 3.374 4.493 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.385 4.150 5.536 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.540 1.685 5.712 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.942 3.331 5.395 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.559 2.012 4.263 1.00 0.00 H new ATOM 186 N ALA A 14 8.830 3.350 1.210 1.00 0.00 N ATOM 187 CA ALA A 14 10.014 3.555 0.389 1.00 0.00 C ATOM 188 C ALA A 14 9.852 4.750 -0.548 1.00 0.00 C ATOM 189 O ALA A 14 10.837 5.404 -0.896 1.00 0.00 O ATOM 190 CB ALA A 14 10.305 2.310 -0.423 1.00 0.00 C ATOM 0 H ALA A 14 8.221 2.599 0.885 1.00 0.00 H new ATOM 0 HA ALA A 14 10.848 3.762 1.060 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.193 2.473 -1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.477 1.469 0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.455 2.090 -1.069 1.00 0.00 H new ATOM 196 N MET A 15 8.610 5.040 -0.962 1.00 0.00 N ATOM 197 CA MET A 15 8.367 6.164 -1.865 1.00 0.00 C ATOM 198 C MET A 15 7.987 7.436 -1.096 1.00 0.00 C ATOM 199 O MET A 15 7.747 8.482 -1.703 1.00 0.00 O ATOM 200 CB MET A 15 7.288 5.807 -2.900 1.00 0.00 C ATOM 201 CG MET A 15 5.876 5.762 -2.342 1.00 0.00 C ATOM 202 SD MET A 15 4.634 5.490 -3.622 1.00 0.00 S ATOM 203 CE MET A 15 4.439 3.714 -3.532 1.00 0.00 C ATOM 0 H MET A 15 7.775 4.520 -0.690 1.00 0.00 H new ATOM 0 HA MET A 15 9.298 6.368 -2.394 1.00 0.00 H new ATOM 0 HB2 MET A 15 7.323 6.536 -3.710 1.00 0.00 H new ATOM 0 HB3 MET A 15 7.525 4.836 -3.335 1.00 0.00 H new ATOM 0 HG2 MET A 15 5.808 4.967 -1.600 1.00 0.00 H new ATOM 0 HG3 MET A 15 5.663 6.699 -1.827 1.00 0.00 H new ATOM 0 HE1 MET A 15 3.714 3.389 -4.278 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.398 3.232 -3.724 1.00 0.00 H new ATOM 0 HE3 MET A 15 4.086 3.437 -2.539 1.00 0.00 H new ATOM 213 N GLY A 16 7.970 7.354 0.240 1.00 0.00 N ATOM 214 CA GLY A 16 7.660 8.521 1.054 1.00 0.00 C ATOM 215 C GLY A 16 6.240 8.544 1.597 1.00 0.00 C ATOM 216 O GLY A 16 5.471 9.457 1.290 1.00 0.00 O ATOM 0 H GLY A 16 8.165 6.503 0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.357 8.562 1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.824 9.419 0.458 1.00 0.00 H new ATOM 220 N PHE A 17 5.894 7.554 2.419 1.00 0.00 N ATOM 221 CA PHE A 17 4.560 7.480 3.021 1.00 0.00 C ATOM 222 C PHE A 17 4.636 6.892 4.428 1.00 0.00 C ATOM 223 O PHE A 17 5.674 6.361 4.831 1.00 0.00 O ATOM 224 CB PHE A 17 3.615 6.648 2.150 1.00 0.00 C ATOM 225 CG PHE A 17 3.209 7.333 0.880 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.106 8.168 0.854 1.00 0.00 C ATOM 227 CD2 PHE A 17 3.928 7.143 -0.285 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.726 8.803 -0.311 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.555 7.774 -1.456 1.00 0.00 C ATOM 230 CZ PHE A 17 2.451 8.607 -1.469 1.00 0.00 C ATOM 0 H PHE A 17 6.517 6.792 2.684 1.00 0.00 H new ATOM 0 HA PHE A 17 4.164 8.493 3.088 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.099 5.703 1.904 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.721 6.408 2.725 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.535 8.325 1.757 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.791 6.494 -0.280 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.863 9.452 -0.317 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.125 7.617 -2.360 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.157 9.103 -2.382 1.00 0.00 H new ATOM 240 N SER A 18 3.539 6.994 5.177 1.00 0.00 N ATOM 241 CA SER A 18 3.502 6.472 6.544 1.00 0.00 C ATOM 242 C SER A 18 2.996 5.028 6.606 1.00 0.00 C ATOM 243 O SER A 18 2.953 4.435 7.685 1.00 0.00 O ATOM 244 CB SER A 18 2.636 7.370 7.434 1.00 0.00 C ATOM 245 OG SER A 18 3.432 8.304 8.144 1.00 0.00 O ATOM 0 H SER A 18 2.671 7.429 4.865 1.00 0.00 H new ATOM 0 HA SER A 18 4.528 6.472 6.913 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.907 7.900 6.821 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.074 6.756 8.138 1.00 0.00 H new ATOM 0 HG SER A 18 2.856 8.866 8.703 1.00 0.00 H new ATOM 251 N SER A 19 2.620 4.469 5.453 1.00 0.00 N ATOM 252 CA SER A 19 2.118 3.090 5.377 1.00 0.00 C ATOM 253 C SER A 19 1.412 2.831 4.043 1.00 0.00 C ATOM 254 O SER A 19 1.409 3.685 3.157 1.00 0.00 O ATOM 255 CB SER A 19 1.156 2.801 6.537 1.00 0.00 C ATOM 256 OG SER A 19 1.744 1.933 7.489 1.00 0.00 O ATOM 0 H SER A 19 2.653 4.951 4.554 1.00 0.00 H new ATOM 0 HA SER A 19 2.976 2.422 5.450 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.874 3.737 7.020 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.241 2.353 6.150 1.00 0.00 H new ATOM 0 HG SER A 19 2.436 2.415 7.988 1.00 0.00 H new ATOM 262 N GLY A 20 0.817 1.645 3.915 1.00 0.00 N ATOM 263 CA GLY A 20 0.110 1.286 2.693 1.00 0.00 C ATOM 264 C GLY A 20 -0.687 0.002 2.841 1.00 0.00 C ATOM 265 O GLY A 20 -0.384 -0.825 3.703 1.00 0.00 O ATOM 0 H GLY A 20 0.812 0.925 4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.562 2.097 2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.828 1.173 1.881 1.00 0.00 H new ATOM 269 N LYS A 21 -1.698 -0.176 1.988 1.00 0.00 N ATOM 270 CA LYS A 21 -2.522 -1.372 2.022 1.00 0.00 C ATOM 271 C LYS A 21 -3.047 -1.711 0.645 1.00 0.00 C ATOM 272 O LYS A 21 -2.792 -1.014 -0.331 1.00 0.00 O ATOM 273 CB LYS A 21 -3.700 -1.219 2.983 1.00 0.00 C ATOM 274 CG LYS A 21 -4.707 -0.152 2.578 1.00 0.00 C ATOM 275 CD LYS A 21 -5.749 0.074 3.666 1.00 0.00 C ATOM 276 CE LYS A 21 -7.165 0.060 3.111 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.456 -1.181 2.336 1.00 0.00 N ATOM 0 H LYS A 21 -1.961 0.497 1.268 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.884 -2.182 2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.215 -2.176 3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.316 -0.981 3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.185 0.783 2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.203 -0.450 1.654 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.651 -0.699 4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.561 1.030 4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.876 0.148 3.933 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.310 0.929 2.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.479 -1.370 2.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.145 -1.057 1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.948 -1.983 2.761 1.00 0.00 H new ATOM 291 N CYS A 22 -3.795 -2.787 0.592 1.00 0.00 N ATOM 292 CA CYS A 22 -4.380 -3.252 -0.654 1.00 0.00 C ATOM 293 C CYS A 22 -5.881 -3.456 -0.512 1.00 0.00 C ATOM 294 O CYS A 22 -6.343 -4.143 0.401 1.00 0.00 O ATOM 295 CB CYS A 22 -3.705 -4.550 -1.091 1.00 0.00 C ATOM 296 SG CYS A 22 -2.094 -4.301 -1.905 1.00 0.00 S ATOM 0 H CYS A 22 -4.017 -3.365 1.402 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.217 -2.490 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.566 -5.188 -0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.368 -5.082 -1.773 1.00 0.00 H new ATOM 301 N ILE A 23 -6.636 -2.858 -1.428 1.00 0.00 N ATOM 302 CA ILE A 23 -8.083 -2.968 -1.427 1.00 0.00 C ATOM 303 C ILE A 23 -8.500 -4.094 -2.388 1.00 0.00 C ATOM 304 O ILE A 23 -7.816 -5.118 -2.442 1.00 0.00 O ATOM 305 CB ILE A 23 -8.713 -1.601 -1.798 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.178 -1.543 -1.360 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.563 -1.299 -3.287 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.403 -0.686 -0.133 1.00 0.00 C ATOM 0 H ILE A 23 -6.261 -2.288 -2.186 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.450 -3.227 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.170 -0.826 -1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.780 -1.155 -2.181 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.530 -2.555 -1.157 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.016 -0.333 -3.510 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.505 -1.272 -3.548 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.060 -2.076 -3.868 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.462 -0.688 0.123 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.827 -1.087 0.701 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.082 0.335 -0.338 1.00 0.00 H new ATOM 320 N ASN A 24 -9.597 -3.926 -3.141 1.00 0.00 N ATOM 321 CA ASN A 24 -10.048 -4.946 -4.080 1.00 0.00 C ATOM 322 C ASN A 24 -8.864 -5.582 -4.807 1.00 0.00 C ATOM 323 O ASN A 24 -8.759 -6.804 -4.907 1.00 0.00 O ATOM 324 CB ASN A 24 -11.012 -4.343 -5.103 1.00 0.00 C ATOM 325 CG ASN A 24 -12.403 -4.937 -5.012 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.734 -5.886 -5.724 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.228 -4.384 -4.132 1.00 0.00 N ATOM 0 H ASN A 24 -10.183 -3.092 -3.113 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.565 -5.718 -3.510 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.070 -3.265 -4.951 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.618 -4.502 -6.107 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.176 -4.744 -4.026 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.914 -3.599 -3.562 1.00 0.00 H new ATOM 334 N SER A 25 -7.966 -4.726 -5.292 1.00 0.00 N ATOM 335 CA SER A 25 -6.768 -5.162 -5.995 1.00 0.00 C ATOM 336 C SER A 25 -5.894 -3.960 -6.354 1.00 0.00 C ATOM 337 O SER A 25 -5.270 -3.923 -7.418 1.00 0.00 O ATOM 338 CB SER A 25 -7.137 -5.956 -7.255 1.00 0.00 C ATOM 339 OG SER A 25 -6.314 -7.102 -7.396 1.00 0.00 O ATOM 0 H SER A 25 -8.051 -3.713 -5.207 1.00 0.00 H new ATOM 0 HA SER A 25 -6.201 -5.817 -5.334 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.183 -6.260 -7.204 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.032 -5.319 -8.133 1.00 0.00 H new ATOM 0 HG SER A 25 -6.570 -7.591 -8.205 1.00 0.00 H new ATOM 345 N LYS A 26 -5.861 -2.971 -5.457 1.00 0.00 N ATOM 346 CA LYS A 26 -5.075 -1.762 -5.683 1.00 0.00 C ATOM 347 C LYS A 26 -4.422 -1.269 -4.393 1.00 0.00 C ATOM 348 O LYS A 26 -5.106 -0.977 -3.408 1.00 0.00 O ATOM 349 CB LYS A 26 -5.954 -0.660 -6.274 1.00 0.00 C ATOM 350 CG LYS A 26 -6.247 -0.844 -7.754 1.00 0.00 C ATOM 351 CD LYS A 26 -6.849 0.415 -8.365 1.00 0.00 C ATOM 352 CE LYS A 26 -6.528 0.532 -9.847 1.00 0.00 C ATOM 353 NZ LYS A 26 -5.171 1.100 -10.087 1.00 0.00 N ATOM 0 H LYS A 26 -6.368 -2.986 -4.572 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.283 -2.011 -6.390 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.896 -0.626 -5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.464 0.303 -6.126 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.327 -1.100 -8.279 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.934 -1.679 -7.889 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.930 0.405 -8.227 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.469 1.291 -7.840 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.595 -0.452 -10.310 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.274 1.163 -10.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.996 1.161 -11.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.114 2.050 -9.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.455 0.485 -9.650 1.00 0.00 H new ATOM 367 N CYS A 27 -3.094 -1.175 -4.416 1.00 0.00 N ATOM 368 CA CYS A 27 -2.318 -0.717 -3.286 1.00 0.00 C ATOM 369 C CYS A 27 -2.482 0.780 -3.086 1.00 0.00 C ATOM 370 O CYS A 27 -2.369 1.571 -4.024 1.00 0.00 O ATOM 371 CB CYS A 27 -0.849 -1.061 -3.513 1.00 0.00 C ATOM 372 SG CYS A 27 0.340 -0.098 -2.521 1.00 0.00 S ATOM 0 H CYS A 27 -2.530 -1.419 -5.230 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.676 -1.216 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.703 -2.119 -3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.618 -0.916 -4.568 1.00 0.00 H new ATOM 377 N LYS A 28 -2.734 1.142 -1.847 1.00 0.00 N ATOM 378 CA LYS A 28 -2.909 2.531 -1.452 1.00 0.00 C ATOM 379 C LYS A 28 -1.871 2.902 -0.402 1.00 0.00 C ATOM 380 O LYS A 28 -1.336 2.032 0.283 1.00 0.00 O ATOM 381 CB LYS A 28 -4.320 2.772 -0.904 1.00 0.00 C ATOM 382 CG LYS A 28 -5.005 1.523 -0.367 1.00 0.00 C ATOM 383 CD LYS A 28 -6.413 1.818 0.126 1.00 0.00 C ATOM 384 CE LYS A 28 -7.363 2.135 -1.023 1.00 0.00 C ATOM 385 NZ LYS A 28 -8.211 3.326 -0.737 1.00 0.00 N ATOM 0 H LYS A 28 -2.825 0.480 -1.077 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.775 3.160 -2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.266 3.514 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.936 3.199 -1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.045 0.766 -1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.414 1.107 0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.790 0.960 0.682 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.386 2.660 0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.787 2.311 -1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.002 1.273 -1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.841 3.505 -1.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.781 3.150 0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.603 4.156 -0.581 1.00 0.00 H new ATOM 399 N CYS A 29 -1.580 4.191 -0.279 1.00 0.00 N ATOM 400 CA CYS A 29 -0.595 4.653 0.687 1.00 0.00 C ATOM 401 C CYS A 29 -1.248 5.403 1.844 1.00 0.00 C ATOM 402 O CYS A 29 -2.293 6.035 1.684 1.00 0.00 O ATOM 403 CB CYS A 29 0.446 5.541 0.005 1.00 0.00 C ATOM 404 SG CYS A 29 1.553 4.652 -1.140 1.00 0.00 S ATOM 0 H CYS A 29 -2.010 4.931 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.100 3.773 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.069 6.329 -0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.049 6.028 0.771 1.00 0.00 H new ATOM 409 N TYR A 30 -0.616 5.314 3.009 1.00 0.00 N ATOM 410 CA TYR A 30 -1.107 5.969 4.217 1.00 0.00 C ATOM 411 C TYR A 30 -0.444 7.331 4.400 1.00 0.00 C ATOM 412 O TYR A 30 0.240 7.573 5.397 1.00 0.00 O ATOM 413 CB TYR A 30 -0.840 5.095 5.447 1.00 0.00 C ATOM 414 CG TYR A 30 -1.680 3.835 5.531 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.371 3.338 4.429 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.773 3.138 6.727 1.00 0.00 C ATOM 417 CE1 TYR A 30 -3.128 2.190 4.522 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.525 1.987 6.827 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.201 1.516 5.723 1.00 0.00 C ATOM 420 OH TYR A 30 -3.952 0.369 5.821 1.00 0.00 O ATOM 0 H TYR A 30 0.248 4.788 3.143 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.182 6.113 4.109 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.213 4.813 5.452 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.015 5.691 6.343 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.313 3.861 3.486 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.246 3.504 7.596 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.661 1.820 3.659 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.584 1.457 7.766 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.896 0.018 6.734 1.00 0.00 H new ATOM 430 N LYS A 31 -0.647 8.213 3.426 1.00 0.00 N ATOM 431 CA LYS A 31 -0.071 9.556 3.469 1.00 0.00 C ATOM 432 C LYS A 31 -0.582 10.341 4.680 1.00 0.00 C ATOM 433 O LYS A 31 -1.808 10.320 4.928 1.00 0.00 O ATOM 434 CB LYS A 31 -0.383 10.325 2.178 1.00 0.00 C ATOM 435 CG LYS A 31 -1.829 10.206 1.718 1.00 0.00 C ATOM 436 CD LYS A 31 -2.164 11.239 0.654 1.00 0.00 C ATOM 437 CE LYS A 31 -2.080 10.648 -0.746 1.00 0.00 C ATOM 438 NZ LYS A 31 -3.137 11.183 -1.651 1.00 0.00 N ATOM 439 OXT LYS A 31 0.249 10.963 5.370 1.00 0.00 O ATOM 0 H LYS A 31 -1.207 8.023 2.595 1.00 0.00 H new ATOM 0 HA LYS A 31 1.009 9.446 3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.147 11.378 2.329 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.270 9.962 1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.005 9.205 1.323 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.495 10.333 2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.168 11.627 0.826 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.478 12.082 0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.099 10.863 -1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.171 9.563 -0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.039 10.752 -2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.074 10.956 -1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.036 12.215 -1.731 1.00 0.00 H new TER 453 LYS A 31