USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 ARG N :NH3+ -156:sc= -0.115 (180deg=-1.15!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -42:sc= 0.551 USER MOD Single : A 14 GLN : amide:sc= -3.93! C(o=-3.9!,f=-3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -83:sc= -1.79! USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -54:sc= 0.452! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.975 7.429 7.100 1.00 0.00 N ATOM 2 CA ARG A 1 -4.427 7.282 5.686 1.00 0.00 C ATOM 3 C ARG A 1 -3.334 6.613 4.847 1.00 0.00 C ATOM 4 O ARG A 1 -2.927 7.122 3.822 1.00 0.00 O ATOM 5 CB ARG A 1 -4.677 8.709 5.199 1.00 0.00 C ATOM 6 CG ARG A 1 -5.467 9.482 6.260 1.00 0.00 C ATOM 7 CD ARG A 1 -6.206 10.648 5.599 1.00 0.00 C ATOM 8 NE ARG A 1 -7.607 10.170 5.435 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.505 10.463 6.335 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.087 11.632 6.318 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.819 9.590 7.252 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.804 7.489 7.725 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.399 6.606 7.368 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.406 8.295 7.194 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.318 6.660 5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.728 9.208 5.002 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.230 8.692 4.260 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.178 8.820 6.753 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.792 9.855 7.030 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.164 11.544 6.218 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.761 10.904 4.638 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.864 9.614 4.620 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.839 12.315 5.602 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.789 11.862 7.021 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.362 8.678 7.266 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.521 9.819 7.955 1.00 0.00 H new ATOM 27 N CYS A 2 -2.856 5.476 5.276 1.00 0.00 N ATOM 28 CA CYS A 2 -1.788 4.778 4.504 1.00 0.00 C ATOM 29 C CYS A 2 -1.486 3.409 5.116 1.00 0.00 C ATOM 30 O CYS A 2 -1.574 3.214 6.312 1.00 0.00 O ATOM 31 CB CYS A 2 -0.571 5.697 4.592 1.00 0.00 C ATOM 32 SG CYS A 2 0.073 5.719 6.285 1.00 0.00 S ATOM 0 H CYS A 2 -3.158 5.001 6.126 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.082 4.593 3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.203 5.355 3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.845 6.707 4.286 1.00 0.00 H new ATOM 37 N LEU A 3 -1.136 2.457 4.294 1.00 0.00 N ATOM 38 CA LEU A 3 -0.833 1.091 4.812 1.00 0.00 C ATOM 39 C LEU A 3 0.596 1.030 5.354 1.00 0.00 C ATOM 40 O LEU A 3 1.507 1.582 4.769 1.00 0.00 O ATOM 41 CB LEU A 3 -0.978 0.163 3.605 1.00 0.00 C ATOM 42 CG LEU A 3 -2.459 -0.102 3.336 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.612 -0.814 1.990 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.031 -0.986 4.449 1.00 0.00 C ATOM 0 H LEU A 3 -1.047 2.566 3.284 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.498 0.810 5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.514 0.615 2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.458 -0.777 3.792 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.999 0.845 3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.668 -1.004 1.797 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.205 -0.186 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.072 -1.761 2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.087 -1.175 4.257 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.492 -1.933 4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.921 -0.480 5.408 1.00 0.00 H new ATOM 56 N PRO A 4 0.743 0.349 6.456 1.00 0.00 N ATOM 57 CA PRO A 4 2.074 0.202 7.088 1.00 0.00 C ATOM 58 C PRO A 4 2.929 -0.791 6.295 1.00 0.00 C ATOM 59 O PRO A 4 2.592 -1.953 6.179 1.00 0.00 O ATOM 60 CB PRO A 4 1.753 -0.345 8.475 1.00 0.00 C ATOM 61 CG PRO A 4 0.430 -1.030 8.329 1.00 0.00 C ATOM 62 CD PRO A 4 -0.309 -0.340 7.210 1.00 0.00 C ATOM 0 HA PRO A 4 2.639 1.133 7.124 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.522 -1.041 8.812 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.703 0.456 9.212 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.567 -2.088 8.104 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.138 -0.972 9.258 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.844 -1.055 6.585 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.049 0.362 7.595 1.00 0.00 H new ATOM 70 N SER A 5 4.024 -0.342 5.743 1.00 0.00 N ATOM 71 CA SER A 5 4.901 -1.253 4.955 1.00 0.00 C ATOM 72 C SER A 5 5.024 -2.620 5.636 1.00 0.00 C ATOM 73 O SER A 5 4.630 -2.802 6.771 1.00 0.00 O ATOM 74 CB SER A 5 6.258 -0.553 4.910 1.00 0.00 C ATOM 75 OG SER A 5 6.649 -0.204 6.230 1.00 0.00 O ATOM 0 H SER A 5 4.350 0.623 5.805 1.00 0.00 H new ATOM 0 HA SER A 5 4.500 -1.440 3.959 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.003 -1.208 4.459 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.199 0.340 4.288 1.00 0.00 H new ATOM 0 HG SER A 5 7.520 0.244 6.205 1.00 0.00 H new ATOM 81 N GLY A 6 5.569 -3.581 4.946 1.00 0.00 N ATOM 82 CA GLY A 6 5.715 -4.939 5.540 1.00 0.00 C ATOM 83 C GLY A 6 4.480 -5.776 5.200 1.00 0.00 C ATOM 84 O GLY A 6 4.344 -6.903 5.632 1.00 0.00 O ATOM 0 H GLY A 6 5.921 -3.485 3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.613 -5.422 5.155 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.832 -4.865 6.621 1.00 0.00 H new ATOM 88 N LYS A 7 3.579 -5.234 4.420 1.00 0.00 N ATOM 89 CA LYS A 7 2.354 -5.999 4.042 1.00 0.00 C ATOM 90 C LYS A 7 1.881 -5.574 2.651 1.00 0.00 C ATOM 91 O LYS A 7 2.133 -4.469 2.212 1.00 0.00 O ATOM 92 CB LYS A 7 1.307 -5.626 5.092 1.00 0.00 C ATOM 93 CG LYS A 7 1.210 -6.739 6.136 1.00 0.00 C ATOM 94 CD LYS A 7 -0.042 -6.529 6.989 1.00 0.00 C ATOM 95 CE LYS A 7 0.344 -5.849 8.304 1.00 0.00 C ATOM 96 NZ LYS A 7 -0.940 -5.668 9.035 1.00 0.00 N ATOM 0 H LYS A 7 3.640 -4.294 4.029 1.00 0.00 H new ATOM 0 HA LYS A 7 2.534 -7.074 4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.577 -4.686 5.572 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.338 -5.474 4.616 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.169 -7.711 5.644 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.098 -6.738 6.768 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.764 -5.917 6.449 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.523 -7.486 7.190 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.041 -6.462 8.876 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.834 -4.892 8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.757 -5.207 9.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.581 -5.075 8.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.381 -6.596 9.198 1.00 0.00 H new ATOM 110 N ALA A 8 1.190 -6.435 1.959 1.00 0.00 N ATOM 111 CA ALA A 8 0.694 -6.071 0.599 1.00 0.00 C ATOM 112 C ALA A 8 -0.339 -4.960 0.703 1.00 0.00 C ATOM 113 O ALA A 8 -0.991 -4.789 1.713 1.00 0.00 O ATOM 114 CB ALA A 8 0.054 -7.346 0.047 1.00 0.00 C ATOM 0 H ALA A 8 0.946 -7.374 2.274 1.00 0.00 H new ATOM 0 HA ALA A 8 1.494 -5.709 -0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.334 -7.155 -0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.802 -8.138 0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.762 -7.656 0.700 1.00 0.00 H new ATOM 120 N CYS A 9 -0.498 -4.209 -0.343 1.00 0.00 N ATOM 121 CA CYS A 9 -1.498 -3.108 -0.322 1.00 0.00 C ATOM 122 C CYS A 9 -2.590 -3.395 -1.345 1.00 0.00 C ATOM 123 O CYS A 9 -3.624 -3.954 -1.035 1.00 0.00 O ATOM 124 CB CYS A 9 -0.756 -1.793 -0.680 1.00 0.00 C ATOM 125 SG CYS A 9 0.826 -2.098 -1.530 1.00 0.00 S ATOM 0 H CYS A 9 0.021 -4.308 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.963 -3.021 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.395 -1.180 -1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.572 -1.223 0.231 1.00 0.00 H new ATOM 130 N ALA A 10 -2.365 -3.009 -2.560 1.00 0.00 N ATOM 131 CA ALA A 10 -3.357 -3.232 -3.622 1.00 0.00 C ATOM 132 C ALA A 10 -2.669 -3.097 -4.964 1.00 0.00 C ATOM 133 O ALA A 10 -1.565 -3.558 -5.180 1.00 0.00 O ATOM 134 CB ALA A 10 -4.395 -2.128 -3.405 1.00 0.00 C ATOM 0 H ALA A 10 -1.513 -2.537 -2.864 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.820 -4.219 -3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.180 -2.214 -4.156 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.831 -2.229 -2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.914 -1.154 -3.493 1.00 0.00 H new ATOM 140 N GLY A 11 -3.322 -2.453 -5.846 1.00 0.00 N ATOM 141 CA GLY A 11 -2.765 -2.225 -7.206 1.00 0.00 C ATOM 142 C GLY A 11 -2.345 -0.760 -7.327 1.00 0.00 C ATOM 143 O GLY A 11 -1.175 -0.445 -7.410 1.00 0.00 O ATOM 0 H GLY A 11 -4.249 -2.055 -5.695 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.910 -2.878 -7.378 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.509 -2.468 -7.964 1.00 0.00 H new ATOM 147 N VAL A 12 -3.294 0.137 -7.326 1.00 0.00 N ATOM 148 CA VAL A 12 -2.962 1.591 -7.432 1.00 0.00 C ATOM 149 C VAL A 12 -4.204 2.440 -7.128 1.00 0.00 C ATOM 150 O VAL A 12 -4.109 3.529 -6.596 1.00 0.00 O ATOM 151 CB VAL A 12 -2.498 1.790 -8.886 1.00 0.00 C ATOM 152 CG1 VAL A 12 -2.810 3.215 -9.357 1.00 0.00 C ATOM 153 CG2 VAL A 12 -0.988 1.559 -8.975 1.00 0.00 C ATOM 0 H VAL A 12 -4.290 -0.074 -7.256 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.194 1.896 -6.721 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.026 1.078 -9.521 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.476 3.339 -10.387 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.884 3.390 -9.301 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.292 3.931 -8.719 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.658 1.700 -10.004 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.473 2.269 -8.329 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.756 0.543 -8.655 1.00 0.00 H new ATOM 163 N THR A 13 -5.364 1.958 -7.477 1.00 0.00 N ATOM 164 CA THR A 13 -6.607 2.747 -7.226 1.00 0.00 C ATOM 165 C THR A 13 -7.134 2.524 -5.803 1.00 0.00 C ATOM 166 O THR A 13 -8.283 2.790 -5.515 1.00 0.00 O ATOM 167 CB THR A 13 -7.615 2.229 -8.250 1.00 0.00 C ATOM 168 OG1 THR A 13 -8.771 3.054 -8.226 1.00 0.00 O ATOM 169 CG2 THR A 13 -8.005 0.792 -7.906 1.00 0.00 C ATOM 0 H THR A 13 -5.507 1.053 -7.925 1.00 0.00 H new ATOM 0 HA THR A 13 -6.426 3.818 -7.320 1.00 0.00 H new ATOM 0 HB THR A 13 -7.169 2.251 -9.244 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.003 3.266 -7.298 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.724 0.425 -8.638 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.117 0.160 -7.922 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.452 0.764 -6.912 1.00 0.00 H new ATOM 177 N GLN A 14 -6.314 2.045 -4.907 1.00 0.00 N ATOM 178 CA GLN A 14 -6.799 1.824 -3.513 1.00 0.00 C ATOM 179 C GLN A 14 -7.091 3.171 -2.844 1.00 0.00 C ATOM 180 O GLN A 14 -6.422 4.153 -3.094 1.00 0.00 O ATOM 181 CB GLN A 14 -5.655 1.106 -2.795 1.00 0.00 C ATOM 182 CG GLN A 14 -6.212 0.343 -1.590 1.00 0.00 C ATOM 183 CD GLN A 14 -5.075 -0.384 -0.868 1.00 0.00 C ATOM 184 OE1 GLN A 14 -5.312 -1.321 -0.131 1.00 0.00 O ATOM 185 NE2 GLN A 14 -3.844 0.006 -1.048 1.00 0.00 N ATOM 0 H GLN A 14 -5.339 1.799 -5.076 1.00 0.00 H new ATOM 0 HA GLN A 14 -7.720 1.242 -3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.158 0.417 -3.478 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.906 1.827 -2.468 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -6.706 1.034 -0.907 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.965 -0.374 -1.918 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.643 0.792 -1.666 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.082 -0.475 -0.571 1.00 0.00 H new ATOM 194 N LYS A 15 -8.079 3.228 -1.991 1.00 0.00 N ATOM 195 CA LYS A 15 -8.395 4.518 -1.312 1.00 0.00 C ATOM 196 C LYS A 15 -7.254 4.884 -0.364 1.00 0.00 C ATOM 197 O LYS A 15 -6.998 6.041 -0.096 1.00 0.00 O ATOM 198 CB LYS A 15 -9.688 4.262 -0.536 1.00 0.00 C ATOM 199 CG LYS A 15 -9.407 3.313 0.630 1.00 0.00 C ATOM 200 CD LYS A 15 -10.693 3.098 1.430 1.00 0.00 C ATOM 201 CE LYS A 15 -11.455 1.899 0.859 1.00 0.00 C ATOM 202 NZ LYS A 15 -11.896 1.122 2.049 1.00 0.00 N ATOM 0 H LYS A 15 -8.677 2.442 -1.736 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.513 5.344 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.093 5.203 -0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.441 3.831 -1.196 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.035 2.359 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.631 3.728 1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.456 2.925 2.480 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.315 3.992 1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.307 2.221 0.260 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.818 1.299 0.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.426 0.283 1.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.064 0.823 2.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.507 1.717 2.645 1.00 0.00 H new ATOM 216 N ILE A 16 -6.557 3.900 0.130 1.00 0.00 N ATOM 217 CA ILE A 16 -5.415 4.178 1.047 1.00 0.00 C ATOM 218 C ILE A 16 -4.116 3.682 0.409 1.00 0.00 C ATOM 219 O ILE A 16 -3.869 2.495 0.340 1.00 0.00 O ATOM 220 CB ILE A 16 -5.724 3.398 2.327 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.814 4.127 3.116 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.460 3.304 3.182 1.00 0.00 C ATOM 223 CD1 ILE A 16 -7.808 3.109 3.675 1.00 0.00 C ATOM 0 H ILE A 16 -6.728 2.913 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.291 5.242 1.251 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.067 2.396 2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.368 4.699 3.929 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.330 4.838 2.471 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.678 2.749 4.094 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.679 2.789 2.622 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.120 4.307 3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.584 3.629 4.237 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.263 2.556 2.853 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.286 2.415 4.334 1.00 0.00 H new ATOM 235 N PRO A 17 -3.331 4.618 -0.048 1.00 0.00 N ATOM 236 CA PRO A 17 -2.044 4.282 -0.702 1.00 0.00 C ATOM 237 C PRO A 17 -1.034 3.776 0.324 1.00 0.00 C ATOM 238 O PRO A 17 -1.152 4.033 1.505 1.00 0.00 O ATOM 239 CB PRO A 17 -1.591 5.609 -1.305 1.00 0.00 C ATOM 240 CG PRO A 17 -2.264 6.657 -0.476 1.00 0.00 C ATOM 241 CD PRO A 17 -3.563 6.066 0.005 1.00 0.00 C ATOM 0 HA PRO A 17 -2.138 3.491 -1.446 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.506 5.711 -1.267 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.882 5.687 -2.353 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.636 6.946 0.367 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.443 7.558 -1.063 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.802 6.396 1.016 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.397 6.361 -0.632 1.00 0.00 H new ATOM 249 N CYS A 18 -0.039 3.062 -0.120 1.00 0.00 N ATOM 250 CA CYS A 18 0.983 2.539 0.828 1.00 0.00 C ATOM 251 C CYS A 18 1.737 3.697 1.480 1.00 0.00 C ATOM 252 O CYS A 18 2.362 4.503 0.818 1.00 0.00 O ATOM 253 CB CYS A 18 1.919 1.691 -0.031 1.00 0.00 C ATOM 254 SG CYS A 18 3.402 1.272 0.915 1.00 0.00 S ATOM 0 H CYS A 18 0.111 2.818 -1.099 1.00 0.00 H new ATOM 0 HA CYS A 18 0.543 1.958 1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.411 0.781 -0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.194 2.236 -0.934 1.00 0.00 H new ATOM 259 N CYS A 19 1.690 3.771 2.779 1.00 0.00 N ATOM 260 CA CYS A 19 2.410 4.857 3.501 1.00 0.00 C ATOM 261 C CYS A 19 3.807 4.922 2.919 1.00 0.00 C ATOM 262 O CYS A 19 4.397 5.972 2.754 1.00 0.00 O ATOM 263 CB CYS A 19 2.439 4.404 4.962 1.00 0.00 C ATOM 264 SG CYS A 19 2.078 5.810 6.042 1.00 0.00 S ATOM 0 H CYS A 19 1.180 3.121 3.377 1.00 0.00 H new ATOM 0 HA CYS A 19 1.951 5.842 3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.707 3.612 5.122 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.417 3.988 5.205 1.00 0.00 H new ATOM 269 N GLY A 20 4.304 3.782 2.555 1.00 0.00 N ATOM 270 CA GLY A 20 5.638 3.713 1.912 1.00 0.00 C ATOM 271 C GLY A 20 5.388 3.689 0.410 1.00 0.00 C ATOM 272 O GLY A 20 4.947 4.663 -0.167 1.00 0.00 O ATOM 0 H GLY A 20 3.838 2.883 2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.249 4.572 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.178 2.821 2.231 1.00 0.00 H new ATOM 276 N SER A 21 5.612 2.579 -0.226 1.00 0.00 N ATOM 277 CA SER A 21 5.322 2.510 -1.679 1.00 0.00 C ATOM 278 C SER A 21 4.735 1.138 -2.026 1.00 0.00 C ATOM 279 O SER A 21 5.277 0.115 -1.666 1.00 0.00 O ATOM 280 CB SER A 21 6.661 2.733 -2.382 1.00 0.00 C ATOM 281 OG SER A 21 7.409 1.524 -2.365 1.00 0.00 O ATOM 0 H SER A 21 5.980 1.724 0.192 1.00 0.00 H new ATOM 0 HA SER A 21 4.591 3.256 -1.990 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.496 3.057 -3.409 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.219 3.526 -1.884 1.00 0.00 H new ATOM 0 HG SER A 21 7.874 1.439 -1.506 1.00 0.00 H new ATOM 287 N CYS A 22 3.631 1.107 -2.721 1.00 0.00 N ATOM 288 CA CYS A 22 3.018 -0.204 -3.081 1.00 0.00 C ATOM 289 C CYS A 22 3.769 -0.816 -4.264 1.00 0.00 C ATOM 290 O CYS A 22 3.334 -0.744 -5.396 1.00 0.00 O ATOM 291 CB CYS A 22 1.575 0.129 -3.469 1.00 0.00 C ATOM 292 SG CYS A 22 0.559 -1.370 -3.399 1.00 0.00 S ATOM 0 H CYS A 22 3.128 1.929 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 22 3.060 -0.926 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.172 0.884 -2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.547 0.552 -4.473 1.00 0.00 H new ATOM 297 N VAL A 23 4.906 -1.408 -4.009 1.00 0.00 N ATOM 298 CA VAL A 23 5.698 -2.015 -5.120 1.00 0.00 C ATOM 299 C VAL A 23 5.751 -3.538 -4.992 1.00 0.00 C ATOM 300 O VAL A 23 5.912 -4.085 -3.919 1.00 0.00 O ATOM 301 CB VAL A 23 7.114 -1.423 -5.018 1.00 0.00 C ATOM 302 CG1 VAL A 23 7.208 -0.182 -5.907 1.00 0.00 C ATOM 303 CG2 VAL A 23 7.442 -1.036 -3.571 1.00 0.00 C ATOM 0 H VAL A 23 5.320 -1.498 -3.081 1.00 0.00 H new ATOM 0 HA VAL A 23 5.240 -1.794 -6.084 1.00 0.00 H new ATOM 0 HB VAL A 23 7.830 -2.176 -5.347 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.210 0.240 -5.837 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.002 -0.459 -6.941 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.479 0.558 -5.577 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.448 -0.620 -3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.726 -0.292 -3.222 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.386 -1.920 -2.936 1.00 0.00 H new ATOM 313 N ARG A 24 5.614 -4.219 -6.096 1.00 0.00 N ATOM 314 CA ARG A 24 5.643 -5.708 -6.090 1.00 0.00 C ATOM 315 C ARG A 24 4.529 -6.252 -5.212 1.00 0.00 C ATOM 316 O ARG A 24 4.670 -7.252 -4.538 1.00 0.00 O ATOM 317 CB ARG A 24 7.017 -6.099 -5.545 1.00 0.00 C ATOM 318 CG ARG A 24 7.310 -7.557 -5.905 1.00 0.00 C ATOM 319 CD ARG A 24 8.288 -8.150 -4.889 1.00 0.00 C ATOM 320 NE ARG A 24 9.107 -9.122 -5.664 1.00 0.00 N ATOM 321 CZ ARG A 24 10.036 -9.817 -5.068 1.00 0.00 C ATOM 322 NH1 ARG A 24 9.925 -10.105 -3.799 1.00 0.00 N ATOM 323 NH2 ARG A 24 11.077 -10.226 -5.740 1.00 0.00 N ATOM 0 H ARG A 24 5.481 -3.799 -7.016 1.00 0.00 H new ATOM 0 HA ARG A 24 5.487 -6.121 -7.086 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.785 -5.448 -5.963 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.042 -5.968 -4.463 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.385 -8.133 -5.913 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.732 -7.617 -6.908 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.912 -7.375 -4.443 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.759 -8.642 -4.073 1.00 0.00 H new ATOM 0 HE ARG A 24 8.941 -9.245 -6.663 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.111 -9.786 -3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.652 -10.649 -3.334 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.164 -10.002 -6.731 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.804 -10.769 -5.274 1.00 0.00 H new ATOM 337 N GLY A 25 3.425 -5.586 -5.230 1.00 0.00 N ATOM 338 CA GLY A 25 2.268 -6.029 -4.408 1.00 0.00 C ATOM 339 C GLY A 25 2.661 -5.920 -2.946 1.00 0.00 C ATOM 340 O GLY A 25 2.163 -6.630 -2.096 1.00 0.00 O ATOM 0 H GLY A 25 3.265 -4.744 -5.782 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.395 -5.410 -4.615 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.997 -7.056 -4.654 1.00 0.00 H new ATOM 344 N LYS A 26 3.565 -5.032 -2.650 1.00 0.00 N ATOM 345 CA LYS A 26 4.007 -4.867 -1.248 1.00 0.00 C ATOM 346 C LYS A 26 4.033 -3.385 -0.877 1.00 0.00 C ATOM 347 O LYS A 26 4.201 -2.533 -1.719 1.00 0.00 O ATOM 348 CB LYS A 26 5.415 -5.463 -1.202 1.00 0.00 C ATOM 349 CG LYS A 26 5.752 -5.869 0.234 1.00 0.00 C ATOM 350 CD LYS A 26 6.202 -7.331 0.259 1.00 0.00 C ATOM 351 CE LYS A 26 7.724 -7.398 0.121 1.00 0.00 C ATOM 352 NZ LYS A 26 7.979 -8.562 -0.772 1.00 0.00 N ATOM 0 H LYS A 26 4.016 -4.413 -3.324 1.00 0.00 H new ATOM 0 HA LYS A 26 3.338 -5.358 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.476 -6.330 -1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.141 -4.736 -1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.540 -5.228 0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.881 -5.735 0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.889 -7.803 1.190 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.728 -7.883 -0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.122 -6.478 -0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.203 -7.532 1.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.003 -8.673 -0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.595 -9.425 -0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.517 -8.403 -1.690 1.00 0.00 H new ATOM 366 N CYS A 27 3.863 -3.067 0.374 1.00 0.00 N ATOM 367 CA CYS A 27 3.878 -1.634 0.776 1.00 0.00 C ATOM 368 C CYS A 27 5.295 -1.201 1.155 1.00 0.00 C ATOM 369 O CYS A 27 5.564 -0.817 2.272 1.00 0.00 O ATOM 370 CB CYS A 27 2.924 -1.545 1.968 1.00 0.00 C ATOM 371 SG CYS A 27 2.723 0.183 2.477 1.00 0.00 S ATOM 0 H CYS A 27 3.715 -3.733 1.132 1.00 0.00 H new ATOM 0 HA CYS A 27 3.566 -0.971 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.956 -1.969 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.312 -2.134 2.799 1.00 0.00 H new ATOM 376 N SER A 28 6.201 -1.255 0.222 1.00 0.00 N ATOM 377 CA SER A 28 7.603 -0.843 0.517 1.00 0.00 C ATOM 378 C SER A 28 8.505 -1.136 -0.685 1.00 0.00 C ATOM 379 O SER A 28 8.719 -2.302 -0.970 1.00 0.00 O ATOM 380 CB SER A 28 8.016 -1.688 1.722 1.00 0.00 C ATOM 381 OG SER A 28 9.279 -2.289 1.467 1.00 0.00 O ATOM 382 OXT SER A 28 8.967 -0.188 -1.299 1.00 0.00 O ATOM 0 H SER A 28 6.033 -1.567 -0.734 1.00 0.00 H new ATOM 0 HA SER A 28 7.688 0.224 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.071 -1.065 2.615 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.268 -2.457 1.915 1.00 0.00 H new ATOM 0 HG SER A 28 9.242 -2.781 0.620 1.00 0.00 H new