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+ -118:sc= -0.0439 (180deg=-1.8!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= -0.0967 (180deg=-0.0967) USER MOD Single : A 13 THR OG1 : rot -39:sc= 0.516 USER MOD Single : A 14 GLN : amide:sc= -1.34 K(o=-1.3,f=-3.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= -1.09! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.103 8.098 4.711 1.00 0.00 N ATOM 2 CA ARG A 1 -4.242 7.178 5.509 1.00 0.00 C ATOM 3 C ARG A 1 -3.275 6.425 4.589 1.00 0.00 C ATOM 4 O ARG A 1 -3.177 6.706 3.411 1.00 0.00 O ATOM 5 CB ARG A 1 -5.217 6.207 6.176 1.00 0.00 C ATOM 6 CG ARG A 1 -5.894 6.895 7.363 1.00 0.00 C ATOM 7 CD ARG A 1 -6.272 5.851 8.415 1.00 0.00 C ATOM 8 NE ARG A 1 -7.581 5.303 7.962 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.669 4.684 6.816 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.150 3.495 6.675 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.278 5.255 5.812 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.931 9.080 5.008 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.876 7.997 3.701 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.103 7.860 4.867 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.632 7.710 6.239 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.967 5.878 5.457 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.686 5.317 6.513 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.223 7.637 7.797 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.784 7.427 7.028 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.518 5.067 8.482 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.353 6.300 9.405 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.409 5.411 8.548 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.676 3.049 7.460 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.219 3.011 5.780 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.684 6.184 5.924 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.347 4.772 4.916 1.00 0.00 H new ATOM 27 N CYS A 2 -2.558 5.471 5.120 1.00 0.00 N ATOM 28 CA CYS A 2 -1.595 4.698 4.281 1.00 0.00 C ATOM 29 C CYS A 2 -1.206 3.394 4.980 1.00 0.00 C ATOM 30 O CYS A 2 -1.073 3.337 6.187 1.00 0.00 O ATOM 31 CB CYS A 2 -0.389 5.613 4.112 1.00 0.00 C ATOM 32 SG CYS A 2 0.208 6.171 5.727 1.00 0.00 S ATOM 0 H CYS A 2 -2.597 5.193 6.101 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.020 4.416 3.318 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.406 5.085 3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.660 6.473 3.500 1.00 0.00 H new ATOM 37 N LEU A 3 -1.034 2.344 4.224 1.00 0.00 N ATOM 38 CA LEU A 3 -0.667 1.033 4.832 1.00 0.00 C ATOM 39 C LEU A 3 0.834 0.976 5.123 1.00 0.00 C ATOM 40 O LEU A 3 1.642 1.356 4.300 1.00 0.00 O ATOM 41 CB LEU A 3 -1.046 -0.009 3.778 1.00 0.00 C ATOM 42 CG LEU A 3 -2.561 0.005 3.566 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.881 -0.437 2.137 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.224 -0.953 4.557 1.00 0.00 C ATOM 0 H LEU A 3 -1.132 2.338 3.209 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.177 0.865 5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.535 0.206 2.839 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.722 -0.999 4.098 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.940 1.014 3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.960 -0.427 1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.410 0.246 1.431 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.501 -1.446 1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.303 -0.943 4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.844 -1.962 4.397 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.997 -0.637 5.575 1.00 0.00 H new ATOM 56 N PRO A 4 1.155 0.493 6.293 1.00 0.00 N ATOM 57 CA PRO A 4 2.573 0.376 6.702 1.00 0.00 C ATOM 58 C PRO A 4 3.226 -0.815 6.001 1.00 0.00 C ATOM 59 O PRO A 4 2.579 -1.796 5.693 1.00 0.00 O ATOM 60 CB PRO A 4 2.493 0.141 8.207 1.00 0.00 C ATOM 61 CG PRO A 4 1.142 -0.459 8.440 1.00 0.00 C ATOM 62 CD PRO A 4 0.236 0.018 7.332 1.00 0.00 C ATOM 0 HA PRO A 4 3.170 1.251 6.444 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.284 -0.529 8.543 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.610 1.074 8.758 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.202 -1.547 8.445 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.751 -0.157 9.412 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.400 -0.787 6.963 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.425 0.815 7.673 1.00 0.00 H new ATOM 70 N SER A 5 4.501 -0.734 5.746 1.00 0.00 N ATOM 71 CA SER A 5 5.201 -1.857 5.064 1.00 0.00 C ATOM 72 C SER A 5 4.711 -3.205 5.600 1.00 0.00 C ATOM 73 O SER A 5 4.199 -3.299 6.698 1.00 0.00 O ATOM 74 CB SER A 5 6.678 -1.658 5.395 1.00 0.00 C ATOM 75 OG SER A 5 6.904 -1.991 6.758 1.00 0.00 O ATOM 0 H SER A 5 5.091 0.064 5.981 1.00 0.00 H new ATOM 0 HA SER A 5 5.015 -1.862 3.990 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.294 -2.283 4.749 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.968 -0.624 5.209 1.00 0.00 H new ATOM 0 HG SER A 5 7.852 -1.866 6.973 1.00 0.00 H new ATOM 81 N GLY A 6 4.866 -4.249 4.833 1.00 0.00 N ATOM 82 CA GLY A 6 4.411 -5.590 5.297 1.00 0.00 C ATOM 83 C GLY A 6 2.942 -5.787 4.924 1.00 0.00 C ATOM 84 O GLY A 6 2.253 -6.615 5.488 1.00 0.00 O ATOM 0 H GLY A 6 5.288 -4.231 3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.021 -6.370 4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.538 -5.676 6.376 1.00 0.00 H new ATOM 88 N LYS A 7 2.458 -5.034 3.977 1.00 0.00 N ATOM 89 CA LYS A 7 1.032 -5.173 3.561 1.00 0.00 C ATOM 90 C LYS A 7 0.919 -5.023 2.051 1.00 0.00 C ATOM 91 O LYS A 7 1.903 -4.957 1.350 1.00 0.00 O ATOM 92 CB LYS A 7 0.299 -4.030 4.264 1.00 0.00 C ATOM 93 CG LYS A 7 0.138 -4.362 5.749 1.00 0.00 C ATOM 94 CD LYS A 7 -1.319 -4.734 6.033 1.00 0.00 C ATOM 95 CE LYS A 7 -2.209 -3.504 5.838 1.00 0.00 C ATOM 96 NZ LYS A 7 -3.573 -4.051 5.597 1.00 0.00 N ATOM 0 H LYS A 7 2.989 -4.326 3.471 1.00 0.00 H new ATOM 0 HA LYS A 7 0.616 -6.145 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.856 -3.100 4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.679 -3.876 3.807 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.795 -5.188 6.021 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.432 -3.507 6.358 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.637 -5.535 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.417 -5.109 7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.191 -2.860 6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.871 -2.901 4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.241 -3.267 5.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.560 -4.654 4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.871 -4.614 6.419 1.00 0.00 H new ATOM 110 N ALA A 8 -0.276 -4.963 1.549 1.00 0.00 N ATOM 111 CA ALA A 8 -0.453 -4.800 0.079 1.00 0.00 C ATOM 112 C ALA A 8 -0.179 -3.342 -0.297 1.00 0.00 C ATOM 113 O ALA A 8 -0.103 -2.481 0.556 1.00 0.00 O ATOM 114 CB ALA A 8 -1.914 -5.166 -0.192 1.00 0.00 C ATOM 0 H ALA A 8 -1.140 -5.019 2.089 1.00 0.00 H new ATOM 0 HA ALA A 8 0.225 -5.424 -0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.122 -5.070 -1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.096 -6.194 0.122 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.567 -4.495 0.367 1.00 0.00 H new ATOM 120 N CYS A 9 -0.018 -3.049 -1.557 1.00 0.00 N ATOM 121 CA CYS A 9 0.262 -1.637 -1.946 1.00 0.00 C ATOM 122 C CYS A 9 -0.347 -1.311 -3.313 1.00 0.00 C ATOM 123 O CYS A 9 0.288 -0.701 -4.150 1.00 0.00 O ATOM 124 CB CYS A 9 1.785 -1.549 -2.006 1.00 0.00 C ATOM 125 SG CYS A 9 2.422 -2.901 -3.026 1.00 0.00 S ATOM 0 H CYS A 9 -0.067 -3.716 -2.327 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.171 -0.927 -1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.089 -0.589 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.204 -1.607 -1.001 1.00 0.00 H new ATOM 130 N ALA A 10 -1.571 -1.697 -3.544 1.00 0.00 N ATOM 131 CA ALA A 10 -2.207 -1.388 -4.857 1.00 0.00 C ATOM 132 C ALA A 10 -3.193 -0.233 -4.696 1.00 0.00 C ATOM 133 O ALA A 10 -4.377 -0.376 -4.921 1.00 0.00 O ATOM 134 CB ALA A 10 -2.932 -2.669 -5.269 1.00 0.00 C ATOM 0 H ALA A 10 -2.156 -2.210 -2.885 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.479 -1.085 -5.609 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.425 -2.515 -6.229 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.212 -3.483 -5.357 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.677 -2.924 -4.515 1.00 0.00 H new ATOM 140 N GLY A 11 -2.704 0.909 -4.303 1.00 0.00 N ATOM 141 CA GLY A 11 -3.595 2.089 -4.112 1.00 0.00 C ATOM 142 C GLY A 11 -4.386 2.362 -5.392 1.00 0.00 C ATOM 143 O GLY A 11 -5.392 3.044 -5.374 1.00 0.00 O ATOM 0 H GLY A 11 -1.718 1.078 -4.104 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.280 1.907 -3.284 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.001 2.964 -3.848 1.00 0.00 H new ATOM 147 N VAL A 12 -3.947 1.836 -6.502 1.00 0.00 N ATOM 148 CA VAL A 12 -4.687 2.068 -7.775 1.00 0.00 C ATOM 149 C VAL A 12 -6.147 1.666 -7.595 1.00 0.00 C ATOM 150 O VAL A 12 -7.056 2.330 -8.055 1.00 0.00 O ATOM 151 CB VAL A 12 -4.003 1.165 -8.800 1.00 0.00 C ATOM 152 CG1 VAL A 12 -2.558 1.627 -9.001 1.00 0.00 C ATOM 153 CG2 VAL A 12 -4.013 -0.280 -8.293 1.00 0.00 C ATOM 0 H VAL A 12 -3.111 1.257 -6.583 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.673 3.113 -8.086 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.537 1.220 -9.749 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.069 0.984 -9.732 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.552 2.656 -9.361 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.023 1.571 -8.053 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.525 -0.925 -9.024 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.478 -0.337 -7.345 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.042 -0.608 -8.149 1.00 0.00 H new ATOM 163 N THR A 13 -6.369 0.582 -6.917 1.00 0.00 N ATOM 164 CA THR A 13 -7.761 0.109 -6.677 1.00 0.00 C ATOM 165 C THR A 13 -8.041 0.068 -5.171 1.00 0.00 C ATOM 166 O THR A 13 -9.050 -0.445 -4.729 1.00 0.00 O ATOM 167 CB THR A 13 -7.808 -1.297 -7.275 1.00 0.00 C ATOM 168 OG1 THR A 13 -9.122 -1.819 -7.145 1.00 0.00 O ATOM 169 CG2 THR A 13 -6.818 -2.203 -6.538 1.00 0.00 C ATOM 0 H THR A 13 -5.640 -0.006 -6.513 1.00 0.00 H new ATOM 0 HA THR A 13 -8.510 0.762 -7.124 1.00 0.00 H new ATOM 0 HB THR A 13 -7.537 -1.254 -8.330 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.491 -1.563 -6.274 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.853 -3.205 -6.966 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.810 -1.800 -6.640 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.084 -2.250 -5.482 1.00 0.00 H new ATOM 177 N GLN A 14 -7.150 0.605 -4.382 1.00 0.00 N ATOM 178 CA GLN A 14 -7.351 0.602 -2.904 1.00 0.00 C ATOM 179 C GLN A 14 -7.760 1.997 -2.424 1.00 0.00 C ATOM 180 O GLN A 14 -7.561 2.982 -3.107 1.00 0.00 O ATOM 181 CB GLN A 14 -5.987 0.234 -2.321 1.00 0.00 C ATOM 182 CG GLN A 14 -6.099 -1.045 -1.492 1.00 0.00 C ATOM 183 CD GLN A 14 -4.841 -1.203 -0.633 1.00 0.00 C ATOM 184 OE1 GLN A 14 -4.866 -1.870 0.382 1.00 0.00 O ATOM 185 NE2 GLN A 14 -3.734 -0.610 -0.999 1.00 0.00 N ATOM 0 H GLN A 14 -6.287 1.048 -4.699 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.135 -0.091 -2.599 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.265 0.093 -3.125 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.617 1.049 -1.699 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -6.984 -1.004 -0.857 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.216 -1.908 -2.148 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.713 -0.050 -1.851 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.892 -0.708 -0.432 1.00 0.00 H new ATOM 194 N LYS A 15 -8.313 2.090 -1.247 1.00 0.00 N ATOM 195 CA LYS A 15 -8.714 3.423 -0.719 1.00 0.00 C ATOM 196 C LYS A 15 -7.515 4.073 -0.022 1.00 0.00 C ATOM 197 O LYS A 15 -7.497 5.261 0.230 1.00 0.00 O ATOM 198 CB LYS A 15 -9.832 3.138 0.284 1.00 0.00 C ATOM 199 CG LYS A 15 -9.266 2.351 1.467 1.00 0.00 C ATOM 200 CD LYS A 15 -9.979 1.002 1.571 1.00 0.00 C ATOM 201 CE LYS A 15 -10.971 1.039 2.734 1.00 0.00 C ATOM 202 NZ LYS A 15 -12.311 1.133 2.092 1.00 0.00 N ATOM 0 H LYS A 15 -8.504 1.302 -0.629 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.046 4.104 -1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.270 4.073 0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.630 2.571 -0.196 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.195 2.199 1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.398 2.916 2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.501 0.782 0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.252 0.205 1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.890 0.144 3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.784 1.893 3.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.047 1.163 2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.361 1.998 1.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.463 0.304 1.483 1.00 0.00 H new ATOM 216 N ILE A 16 -6.511 3.295 0.283 1.00 0.00 N ATOM 217 CA ILE A 16 -5.304 3.852 0.959 1.00 0.00 C ATOM 218 C ILE A 16 -4.040 3.211 0.373 1.00 0.00 C ATOM 219 O ILE A 16 -3.855 2.013 0.460 1.00 0.00 O ATOM 220 CB ILE A 16 -5.472 3.480 2.431 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.768 4.094 2.963 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.289 4.021 3.234 1.00 0.00 C ATOM 223 CD1 ILE A 16 -6.704 5.616 2.828 1.00 0.00 C ATOM 0 H ILE A 16 -6.475 2.294 0.092 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.205 4.929 0.826 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.512 2.395 2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.622 3.705 2.409 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.913 3.817 4.007 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.410 3.755 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.363 3.588 2.854 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.249 5.106 3.137 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.627 6.054 3.207 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.859 5.997 3.402 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.580 5.883 1.779 1.00 0.00 H new ATOM 235 N PRO A 17 -3.216 4.034 -0.220 1.00 0.00 N ATOM 236 CA PRO A 17 -1.963 3.546 -0.848 1.00 0.00 C ATOM 237 C PRO A 17 -0.891 3.255 0.207 1.00 0.00 C ATOM 238 O PRO A 17 -1.036 3.586 1.368 1.00 0.00 O ATOM 239 CB PRO A 17 -1.536 4.709 -1.738 1.00 0.00 C ATOM 240 CG PRO A 17 -2.150 5.927 -1.119 1.00 0.00 C ATOM 241 CD PRO A 17 -3.375 5.485 -0.359 1.00 0.00 C ATOM 0 HA PRO A 17 -2.103 2.613 -1.395 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.450 4.794 -1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.885 4.570 -2.761 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.441 6.416 -0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.417 6.653 -1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.436 5.973 0.614 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.289 5.734 -0.899 1.00 0.00 H new ATOM 249 N CYS A 18 0.189 2.638 -0.196 1.00 0.00 N ATOM 250 CA CYS A 18 1.284 2.324 0.771 1.00 0.00 C ATOM 251 C CYS A 18 1.975 3.616 1.223 1.00 0.00 C ATOM 252 O CYS A 18 2.549 4.345 0.436 1.00 0.00 O ATOM 253 CB CYS A 18 2.239 1.411 -0.009 1.00 0.00 C ATOM 254 SG CYS A 18 3.874 1.390 0.772 1.00 0.00 S ATOM 0 H CYS A 18 0.361 2.337 -1.155 1.00 0.00 H new ATOM 0 HA CYS A 18 0.925 1.841 1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.835 0.400 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.325 1.759 -1.038 1.00 0.00 H new ATOM 259 N CYS A 19 1.920 3.889 2.496 1.00 0.00 N ATOM 260 CA CYS A 19 2.563 5.117 3.048 1.00 0.00 C ATOM 261 C CYS A 19 3.939 5.230 2.436 1.00 0.00 C ATOM 262 O CYS A 19 4.435 6.301 2.146 1.00 0.00 O ATOM 263 CB CYS A 19 2.654 4.867 4.555 1.00 0.00 C ATOM 264 SG CYS A 19 2.199 6.370 5.453 1.00 0.00 S ATOM 0 H CYS A 19 1.450 3.306 3.189 1.00 0.00 H new ATOM 0 HA CYS A 19 2.018 6.037 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.992 4.049 4.838 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.667 4.565 4.822 1.00 0.00 H new ATOM 269 N GLY A 20 4.530 4.106 2.198 1.00 0.00 N ATOM 270 CA GLY A 20 5.861 4.087 1.549 1.00 0.00 C ATOM 271 C GLY A 20 5.608 3.914 0.061 1.00 0.00 C ATOM 272 O GLY A 20 5.045 4.776 -0.583 1.00 0.00 O ATOM 0 H GLY A 20 4.147 3.189 2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.403 5.012 1.746 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.471 3.271 1.937 1.00 0.00 H new ATOM 276 N SER A 21 5.965 2.796 -0.490 1.00 0.00 N ATOM 277 CA SER A 21 5.675 2.583 -1.928 1.00 0.00 C ATOM 278 C SER A 21 5.266 1.131 -2.166 1.00 0.00 C ATOM 279 O SER A 21 5.321 0.310 -1.276 1.00 0.00 O ATOM 280 CB SER A 21 6.967 2.923 -2.671 1.00 0.00 C ATOM 281 OG SER A 21 7.151 4.331 -2.674 1.00 0.00 O ATOM 0 H SER A 21 6.439 2.028 -0.015 1.00 0.00 H new ATOM 0 HA SER A 21 4.852 3.206 -2.278 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.815 2.435 -2.191 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.921 2.549 -3.694 1.00 0.00 H new ATOM 0 HG SER A 21 7.980 4.552 -3.148 1.00 0.00 H new ATOM 287 N CYS A 22 4.848 0.808 -3.353 1.00 0.00 N ATOM 288 CA CYS A 22 4.430 -0.594 -3.627 1.00 0.00 C ATOM 289 C CYS A 22 5.580 -1.390 -4.245 1.00 0.00 C ATOM 290 O CYS A 22 5.925 -1.211 -5.397 1.00 0.00 O ATOM 291 CB CYS A 22 3.266 -0.476 -4.613 1.00 0.00 C ATOM 292 SG CYS A 22 2.535 -2.109 -4.879 1.00 0.00 S ATOM 0 H CYS A 22 4.777 1.449 -4.143 1.00 0.00 H new ATOM 0 HA CYS A 22 4.143 -1.119 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.515 0.212 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.617 -0.064 -5.559 1.00 0.00 H new ATOM 297 N VAL A 23 6.171 -2.275 -3.489 1.00 0.00 N ATOM 298 CA VAL A 23 7.292 -3.094 -4.036 1.00 0.00 C ATOM 299 C VAL A 23 6.973 -4.580 -3.882 1.00 0.00 C ATOM 300 O VAL A 23 6.702 -5.063 -2.802 1.00 0.00 O ATOM 301 CB VAL A 23 8.526 -2.718 -3.213 1.00 0.00 C ATOM 302 CG1 VAL A 23 9.124 -1.417 -3.751 1.00 0.00 C ATOM 303 CG2 VAL A 23 8.133 -2.529 -1.746 1.00 0.00 C ATOM 0 H VAL A 23 5.927 -2.467 -2.517 1.00 0.00 H new ATOM 0 HA VAL A 23 7.454 -2.906 -5.097 1.00 0.00 H new ATOM 0 HB VAL A 23 9.264 -3.517 -3.289 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.003 -1.150 -3.164 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.412 -1.553 -4.794 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.384 -0.620 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.015 -2.261 -1.165 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.392 -1.734 -1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.712 -3.457 -1.360 1.00 0.00 H new ATOM 313 N ARG A 24 6.989 -5.297 -4.966 1.00 0.00 N ATOM 314 CA ARG A 24 6.667 -6.750 -4.913 1.00 0.00 C ATOM 315 C ARG A 24 5.221 -6.928 -4.483 1.00 0.00 C ATOM 316 O ARG A 24 4.844 -7.897 -3.854 1.00 0.00 O ATOM 317 CB ARG A 24 7.634 -7.362 -3.897 1.00 0.00 C ATOM 318 CG ARG A 24 8.448 -8.472 -4.564 1.00 0.00 C ATOM 319 CD ARG A 24 7.657 -9.782 -4.525 1.00 0.00 C ATOM 320 NE ARG A 24 8.478 -10.703 -3.688 1.00 0.00 N ATOM 321 CZ ARG A 24 7.913 -11.706 -3.073 1.00 0.00 C ATOM 322 NH1 ARG A 24 6.862 -12.281 -3.591 1.00 0.00 N ATOM 323 NH2 ARG A 24 8.400 -12.135 -1.940 1.00 0.00 N ATOM 0 H ARG A 24 7.213 -4.938 -5.894 1.00 0.00 H new ATOM 0 HA ARG A 24 6.777 -7.237 -5.882 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.301 -6.593 -3.506 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.079 -7.764 -3.049 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.673 -8.202 -5.596 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.402 -8.596 -4.051 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.667 -9.633 -4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.510 -10.185 -5.527 1.00 0.00 H new ATOM 0 HE ARG A 24 9.482 -10.549 -3.596 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.482 -11.947 -4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.421 -13.065 -3.110 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.222 -11.686 -1.536 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.959 -12.919 -1.459 1.00 0.00 H new ATOM 337 N GLY A 25 4.418 -5.981 -4.838 1.00 0.00 N ATOM 338 CA GLY A 25 2.973 -6.032 -4.487 1.00 0.00 C ATOM 339 C GLY A 25 2.818 -5.848 -2.984 1.00 0.00 C ATOM 340 O GLY A 25 1.802 -6.183 -2.409 1.00 0.00 O ATOM 0 H GLY A 25 4.700 -5.156 -5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.429 -5.252 -5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.545 -6.986 -4.795 1.00 0.00 H new ATOM 344 N LYS A 26 3.821 -5.327 -2.339 1.00 0.00 N ATOM 345 CA LYS A 26 3.721 -5.136 -0.873 1.00 0.00 C ATOM 346 C LYS A 26 4.372 -3.820 -0.423 1.00 0.00 C ATOM 347 O LYS A 26 5.509 -3.536 -0.743 1.00 0.00 O ATOM 348 CB LYS A 26 4.466 -6.328 -0.275 1.00 0.00 C ATOM 349 CG LYS A 26 3.825 -6.722 1.056 1.00 0.00 C ATOM 350 CD LYS A 26 4.468 -8.014 1.563 1.00 0.00 C ATOM 351 CE LYS A 26 3.617 -9.209 1.130 1.00 0.00 C ATOM 352 NZ LYS A 26 3.570 -10.097 2.325 1.00 0.00 N ATOM 0 H LYS A 26 4.699 -5.028 -2.762 1.00 0.00 H new ATOM 0 HA LYS A 26 2.682 -5.081 -0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.438 -7.170 -0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.515 -6.074 -0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.958 -5.925 1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.752 -6.862 0.929 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.479 -8.110 1.166 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.553 -7.989 2.649 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.617 -8.895 0.831 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.059 -9.720 0.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.003 -10.941 2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.536 -10.385 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.138 -9.585 3.121 1.00 0.00 H new ATOM 366 N CYS A 27 3.665 -3.032 0.342 1.00 0.00 N ATOM 367 CA CYS A 27 4.239 -1.752 0.846 1.00 0.00 C ATOM 368 C CYS A 27 5.658 -2.002 1.374 1.00 0.00 C ATOM 369 O CYS A 27 5.854 -2.693 2.352 1.00 0.00 O ATOM 370 CB CYS A 27 3.291 -1.340 1.978 1.00 0.00 C ATOM 371 SG CYS A 27 3.627 0.363 2.495 1.00 0.00 S ATOM 0 H CYS A 27 2.708 -3.222 0.641 1.00 0.00 H new ATOM 0 HA CYS A 27 4.320 -0.979 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.257 -1.428 1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.412 -2.015 2.826 1.00 0.00 H new ATOM 376 N SER A 28 6.649 -1.460 0.722 1.00 0.00 N ATOM 377 CA SER A 28 8.055 -1.676 1.176 1.00 0.00 C ATOM 378 C SER A 28 8.152 -1.551 2.698 1.00 0.00 C ATOM 379 O SER A 28 8.770 -2.409 3.305 1.00 0.00 O ATOM 380 CB SER A 28 8.871 -0.576 0.499 1.00 0.00 C ATOM 381 OG SER A 28 10.164 -1.075 0.183 1.00 0.00 O ATOM 382 OXT SER A 28 7.607 -0.598 3.229 1.00 0.00 O ATOM 0 H SER A 28 6.547 -0.875 -0.108 1.00 0.00 H new ATOM 0 HA SER A 28 8.417 -2.671 0.916 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.367 -0.240 -0.407 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.954 0.289 1.158 1.00 0.00 H new ATOM 0 HG SER A 28 10.689 -0.371 -0.253 1.00 0.00 H new