USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 90:sc= -2.12! USER MOD Single : A 5 SER OG : rot 16:sc= 0.337 USER MOD Single : A 7 THR OG1 : rot -29:sc= -0.679 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -143:sc= -0.203 (180deg=-0.753) USER MOD Single : A 14 LYS NZ :NH3+ -111:sc= -0.317 (180deg=-4.64!) USER MOD Single : A 16 MET CE :methyl -147:sc= -0.273 (180deg=-2.79!) USER MOD Single : A 17 GLN : amide:sc= -0.342 K(o=-0.34,f=-1.8) USER MOD Single : A 19 LYS NZ :NH3+ -140:sc= 1.15 (180deg=-0.853) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.359 3.495 0.587 1.00 0.00 N ATOM 2 CA GLY A 1 -16.068 2.943 1.067 1.00 0.00 C ATOM 3 C GLY A 1 -15.407 2.057 0.030 1.00 0.00 C ATOM 4 O GLY A 1 -15.324 2.431 -1.144 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.777 4.095 1.327 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.197 4.063 -0.269 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.010 2.714 0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.397 3.762 1.324 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.236 2.370 1.979 1.00 0.00 H new ATOM 10 N VAL A 2 -14.936 0.897 0.482 1.00 0.00 N ATOM 11 CA VAL A 2 -14.255 -0.091 -0.356 1.00 0.00 C ATOM 12 C VAL A 2 -12.843 0.382 -0.672 1.00 0.00 C ATOM 13 O VAL A 2 -11.914 0.109 0.083 1.00 0.00 O ATOM 14 CB VAL A 2 -15.026 -0.405 -1.667 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.316 -1.490 -2.467 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.457 -0.828 -1.363 1.00 0.00 C ATOM 0 H VAL A 2 -15.018 0.611 1.458 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.214 -1.020 0.212 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.052 0.505 -2.266 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.875 -1.693 -3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.311 -1.155 -2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.254 -2.400 -1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.979 -1.043 -2.296 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.447 -1.721 -0.738 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.971 -0.023 -0.837 1.00 0.00 H new ATOM 26 N LYS A 3 -12.688 1.106 -1.767 1.00 0.00 N ATOM 27 CA LYS A 3 -11.385 1.621 -2.161 1.00 0.00 C ATOM 28 C LYS A 3 -10.813 2.543 -1.087 1.00 0.00 C ATOM 29 O LYS A 3 -9.602 2.584 -0.862 1.00 0.00 O ATOM 30 CB LYS A 3 -11.486 2.352 -3.503 1.00 0.00 C ATOM 31 CG LYS A 3 -12.512 3.475 -3.528 1.00 0.00 C ATOM 32 CD LYS A 3 -12.593 4.095 -4.910 1.00 0.00 C ATOM 33 CE LYS A 3 -13.539 5.286 -4.951 1.00 0.00 C ATOM 34 NZ LYS A 3 -14.962 4.874 -4.815 1.00 0.00 N ATOM 0 H LYS A 3 -13.448 1.352 -2.401 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.705 0.777 -2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.508 2.763 -3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.737 1.629 -4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.489 3.088 -3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.242 4.237 -2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.598 4.412 -5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.927 3.343 -5.625 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.284 5.979 -4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.405 5.823 -5.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.572 5.716 -4.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -15.214 4.233 -5.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.096 4.385 -3.907 1.00 0.00 H new ATOM 48 N SER A 4 -11.696 3.269 -0.411 1.00 0.00 N ATOM 49 CA SER A 4 -11.292 4.182 0.648 1.00 0.00 C ATOM 50 C SER A 4 -11.132 3.446 1.980 1.00 0.00 C ATOM 51 O SER A 4 -11.178 4.056 3.045 1.00 0.00 O ATOM 52 CB SER A 4 -12.327 5.300 0.781 1.00 0.00 C ATOM 53 OG SER A 4 -13.622 4.770 1.021 1.00 0.00 O ATOM 0 H SER A 4 -12.702 3.241 -0.580 1.00 0.00 H new ATOM 0 HA SER A 4 -10.325 4.611 0.386 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.046 5.965 1.597 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.339 5.899 -0.129 1.00 0.00 H new ATOM 0 HG SER A 4 -13.765 4.681 1.986 1.00 0.00 H new ATOM 59 N SER A 5 -10.955 2.134 1.908 1.00 0.00 N ATOM 60 CA SER A 5 -10.797 1.312 3.097 1.00 0.00 C ATOM 61 C SER A 5 -10.174 -0.025 2.730 1.00 0.00 C ATOM 62 O SER A 5 -10.386 -1.033 3.400 1.00 0.00 O ATOM 63 CB SER A 5 -12.160 1.099 3.758 1.00 0.00 C ATOM 64 OG SER A 5 -13.128 0.675 2.806 1.00 0.00 O ATOM 0 H SER A 5 -10.917 1.614 1.031 1.00 0.00 H new ATOM 0 HA SER A 5 -10.136 1.820 3.799 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.072 0.354 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.489 2.026 4.228 1.00 0.00 H new ATOM 0 HG SER A 5 -12.675 0.370 1.992 1.00 0.00 H new ATOM 70 N GLU A 6 -9.407 -0.014 1.649 1.00 0.00 N ATOM 71 CA GLU A 6 -8.744 -1.213 1.156 1.00 0.00 C ATOM 72 C GLU A 6 -7.698 -0.843 0.106 1.00 0.00 C ATOM 73 O GLU A 6 -6.512 -1.130 0.268 1.00 0.00 O ATOM 74 CB GLU A 6 -9.795 -2.188 0.587 1.00 0.00 C ATOM 75 CG GLU A 6 -9.263 -3.210 -0.409 1.00 0.00 C ATOM 76 CD GLU A 6 -9.483 -2.778 -1.848 1.00 0.00 C ATOM 77 OE1 GLU A 6 -10.653 -2.593 -2.238 1.00 0.00 O ATOM 78 OE2 GLU A 6 -8.486 -2.588 -2.576 1.00 0.00 O ATOM 0 H GLU A 6 -9.227 0.821 1.092 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.227 -1.709 1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -10.259 -2.721 1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.580 -1.608 0.103 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.198 -3.362 -0.236 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.754 -4.169 -0.240 1.00 0.00 H new ATOM 85 N THR A 7 -8.143 -0.199 -0.961 1.00 0.00 N ATOM 86 CA THR A 7 -7.255 0.208 -2.038 1.00 0.00 C ATOM 87 C THR A 7 -6.217 1.208 -1.542 1.00 0.00 C ATOM 88 O THR A 7 -5.022 1.062 -1.801 1.00 0.00 O ATOM 89 CB THR A 7 -8.058 0.831 -3.187 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.143 -0.033 -3.543 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.179 1.082 -4.404 1.00 0.00 C ATOM 0 H THR A 7 -9.121 0.054 -1.105 1.00 0.00 H new ATOM 0 HA THR A 7 -6.739 -0.682 -2.399 1.00 0.00 H new ATOM 0 HB THR A 7 -8.448 1.790 -2.847 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.896 -0.963 -3.356 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.778 1.524 -5.200 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.372 1.764 -4.136 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.757 0.138 -4.749 1.00 0.00 H new ATOM 99 N THR A 8 -6.680 2.215 -0.814 1.00 0.00 N ATOM 100 CA THR A 8 -5.794 3.232 -0.265 1.00 0.00 C ATOM 101 C THR A 8 -4.800 2.600 0.711 1.00 0.00 C ATOM 102 O THR A 8 -3.679 3.083 0.871 1.00 0.00 O ATOM 103 CB THR A 8 -6.585 4.370 0.425 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.688 5.336 0.981 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.497 3.832 1.518 1.00 0.00 C ATOM 0 H THR A 8 -7.666 2.349 -0.590 1.00 0.00 H new ATOM 0 HA THR A 8 -5.243 3.674 -1.095 1.00 0.00 H new ATOM 0 HB THR A 8 -7.204 4.845 -0.335 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.202 6.050 1.412 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.037 4.658 1.981 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.210 3.130 1.085 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.899 3.321 2.273 1.00 0.00 H new ATOM 113 N LEU A 9 -5.213 1.500 1.334 1.00 0.00 N ATOM 114 CA LEU A 9 -4.364 0.776 2.270 1.00 0.00 C ATOM 115 C LEU A 9 -3.183 0.171 1.529 1.00 0.00 C ATOM 116 O LEU A 9 -2.026 0.379 1.891 1.00 0.00 O ATOM 117 CB LEU A 9 -5.163 -0.331 2.972 1.00 0.00 C ATOM 118 CG LEU A 9 -5.993 0.088 4.195 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.729 1.399 3.960 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.990 -1.007 4.532 1.00 0.00 C ATOM 0 H LEU A 9 -6.138 1.090 1.205 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.998 1.473 3.024 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.836 -0.781 2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.466 -1.109 3.284 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.307 0.239 5.028 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.303 1.658 4.849 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.008 2.189 3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.404 1.290 3.111 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.578 -0.709 5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.653 -1.169 3.682 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.455 -1.930 4.756 1.00 0.00 H new ATOM 132 N THR A 10 -3.487 -0.558 0.471 1.00 0.00 N ATOM 133 CA THR A 10 -2.467 -1.182 -0.351 1.00 0.00 C ATOM 134 C THR A 10 -1.633 -0.115 -1.063 1.00 0.00 C ATOM 135 O THR A 10 -0.493 -0.356 -1.462 1.00 0.00 O ATOM 136 CB THR A 10 -3.112 -2.123 -1.388 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.102 -2.934 -0.744 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.068 -3.019 -2.042 1.00 0.00 C ATOM 0 H THR A 10 -4.442 -0.734 0.159 1.00 0.00 H new ATOM 0 HA THR A 10 -1.814 -1.768 0.296 1.00 0.00 H new ATOM 0 HB THR A 10 -3.574 -1.514 -2.164 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.514 -3.532 -1.402 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.552 -3.672 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.324 -2.402 -2.547 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.579 -3.625 -1.279 1.00 0.00 H new ATOM 146 N MET A 11 -2.210 1.074 -1.205 1.00 0.00 N ATOM 147 CA MET A 11 -1.537 2.181 -1.859 1.00 0.00 C ATOM 148 C MET A 11 -0.423 2.718 -0.982 1.00 0.00 C ATOM 149 O MET A 11 0.673 2.996 -1.461 1.00 0.00 O ATOM 150 CB MET A 11 -2.531 3.293 -2.200 1.00 0.00 C ATOM 151 CG MET A 11 -1.909 4.467 -2.938 1.00 0.00 C ATOM 152 SD MET A 11 -3.109 5.749 -3.340 1.00 0.00 S ATOM 153 CE MET A 11 -4.246 4.844 -4.389 1.00 0.00 C ATOM 0 H MET A 11 -3.149 1.292 -0.872 1.00 0.00 H new ATOM 0 HA MET A 11 -1.101 1.814 -2.788 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.333 2.876 -2.810 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.987 3.655 -1.278 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.116 4.896 -2.326 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.445 4.109 -3.857 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.598 5.494 -5.190 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.737 3.981 -4.818 1.00 0.00 H new ATOM 0 HE3 MET A 11 -5.096 4.506 -3.797 1.00 0.00 H new ATOM 163 N PHE A 12 -0.688 2.849 0.303 1.00 0.00 N ATOM 164 CA PHE A 12 0.336 3.336 1.199 1.00 0.00 C ATOM 165 C PHE A 12 1.362 2.232 1.433 1.00 0.00 C ATOM 166 O PHE A 12 2.549 2.493 1.631 1.00 0.00 O ATOM 167 CB PHE A 12 -0.263 3.882 2.516 1.00 0.00 C ATOM 168 CG PHE A 12 -0.844 2.875 3.487 1.00 0.00 C ATOM 169 CD1 PHE A 12 -0.065 1.865 4.032 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.170 2.968 3.882 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.592 0.965 4.935 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.703 2.074 4.793 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.913 1.069 5.318 1.00 0.00 C ATOM 0 H PHE A 12 -1.583 2.630 0.741 1.00 0.00 H new ATOM 0 HA PHE A 12 0.843 4.184 0.738 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.517 4.440 3.035 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.047 4.594 2.260 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.973 1.782 3.744 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.795 3.748 3.473 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.029 0.180 5.341 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.737 2.161 5.094 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.329 0.367 6.026 1.00 0.00 H new ATOM 183 N LEU A 13 0.882 0.994 1.403 1.00 0.00 N ATOM 184 CA LEU A 13 1.723 -0.172 1.616 1.00 0.00 C ATOM 185 C LEU A 13 2.751 -0.339 0.499 1.00 0.00 C ATOM 186 O LEU A 13 3.925 -0.587 0.772 1.00 0.00 O ATOM 187 CB LEU A 13 0.856 -1.430 1.720 1.00 0.00 C ATOM 188 CG LEU A 13 1.601 -2.709 2.104 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.180 -2.593 3.507 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.675 -3.912 2.004 1.00 0.00 C ATOM 0 H LEU A 13 -0.099 0.773 1.231 1.00 0.00 H new ATOM 0 HA LEU A 13 2.266 -0.024 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.072 -1.251 2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.362 -1.591 0.762 1.00 0.00 H new ATOM 0 HG LEU A 13 2.426 -2.850 1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.706 -3.513 3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.876 -1.755 3.545 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.373 -2.427 4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.220 -4.815 2.280 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.170 -3.778 2.679 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.311 -4.007 0.981 1.00 0.00 H new ATOM 202 N LYS A 14 2.309 -0.214 -0.754 1.00 0.00 N ATOM 203 CA LYS A 14 3.213 -0.376 -1.893 1.00 0.00 C ATOM 204 C LYS A 14 4.367 0.620 -1.849 1.00 0.00 C ATOM 205 O LYS A 14 5.460 0.325 -2.319 1.00 0.00 O ATOM 206 CB LYS A 14 2.455 -0.292 -3.234 1.00 0.00 C ATOM 207 CG LYS A 14 1.640 0.980 -3.452 1.00 0.00 C ATOM 208 CD LYS A 14 2.450 2.094 -4.109 1.00 0.00 C ATOM 209 CE LYS A 14 1.598 3.339 -4.331 1.00 0.00 C ATOM 210 NZ LYS A 14 2.366 4.452 -4.954 1.00 0.00 N ATOM 0 H LYS A 14 1.343 -0.004 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 14 3.643 -1.375 -1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.177 -0.383 -4.045 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.785 -1.149 -3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.775 0.750 -4.074 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.259 1.331 -2.493 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.306 2.343 -3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.845 1.746 -5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.750 3.086 -4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.192 3.672 -3.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.488 5.219 -4.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.299 4.105 -5.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.848 4.811 -5.781 1.00 0.00 H new ATOM 224 N GLU A 15 4.129 1.798 -1.290 1.00 0.00 N ATOM 225 CA GLU A 15 5.174 2.805 -1.213 1.00 0.00 C ATOM 226 C GLU A 15 6.047 2.658 0.022 1.00 0.00 C ATOM 227 O GLU A 15 7.258 2.833 -0.063 1.00 0.00 O ATOM 228 CB GLU A 15 4.591 4.207 -1.280 1.00 0.00 C ATOM 229 CG GLU A 15 4.608 4.773 -2.684 1.00 0.00 C ATOM 230 CD GLU A 15 4.126 6.198 -2.740 1.00 0.00 C ATOM 231 OE1 GLU A 15 4.736 7.055 -2.067 1.00 0.00 O ATOM 232 OE2 GLU A 15 3.146 6.455 -3.466 1.00 0.00 O ATOM 0 H GLU A 15 3.234 2.076 -0.888 1.00 0.00 H new ATOM 0 HA GLU A 15 5.814 2.644 -2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.566 4.189 -0.911 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.156 4.864 -0.619 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.622 4.721 -3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.982 4.156 -3.328 1.00 0.00 H new ATOM 239 N MET A 16 5.450 2.358 1.166 1.00 0.00 N ATOM 240 CA MET A 16 6.227 2.217 2.396 1.00 0.00 C ATOM 241 C MET A 16 7.223 1.077 2.281 1.00 0.00 C ATOM 242 O MET A 16 8.372 1.209 2.685 1.00 0.00 O ATOM 243 CB MET A 16 5.330 1.996 3.616 1.00 0.00 C ATOM 244 CG MET A 16 4.462 3.191 3.969 1.00 0.00 C ATOM 245 SD MET A 16 3.747 3.066 5.622 1.00 0.00 S ATOM 246 CE MET A 16 3.020 1.429 5.563 1.00 0.00 C ATOM 0 H MET A 16 4.447 2.209 1.272 1.00 0.00 H new ATOM 0 HA MET A 16 6.768 3.153 2.537 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.687 1.135 3.431 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.955 1.748 4.474 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.059 4.101 3.903 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.660 3.282 3.236 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.115 1.411 6.170 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.770 1.179 4.532 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.732 0.700 5.951 1.00 0.00 H new ATOM 256 N GLN A 17 6.776 -0.035 1.723 1.00 0.00 N ATOM 257 CA GLN A 17 7.639 -1.194 1.553 1.00 0.00 C ATOM 258 C GLN A 17 8.683 -0.930 0.481 1.00 0.00 C ATOM 259 O GLN A 17 9.846 -1.284 0.641 1.00 0.00 O ATOM 260 CB GLN A 17 6.803 -2.431 1.212 1.00 0.00 C ATOM 261 CG GLN A 17 5.750 -2.762 2.262 1.00 0.00 C ATOM 262 CD GLN A 17 6.347 -3.235 3.573 1.00 0.00 C ATOM 263 OE1 GLN A 17 7.024 -2.486 4.271 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.100 -4.490 3.916 1.00 0.00 N ATOM 0 H GLN A 17 5.824 -0.161 1.380 1.00 0.00 H new ATOM 0 HA GLN A 17 8.161 -1.382 2.491 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.311 -2.274 0.252 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.467 -3.287 1.093 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.138 -1.879 2.446 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.086 -3.534 1.872 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.533 -5.082 3.310 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.477 -4.864 4.787 1.00 0.00 H new ATOM 273 N LEU A 18 8.271 -0.286 -0.604 1.00 0.00 N ATOM 274 CA LEU A 18 9.189 0.040 -1.686 1.00 0.00 C ATOM 275 C LEU A 18 10.256 1.006 -1.188 1.00 0.00 C ATOM 276 O LEU A 18 11.436 0.874 -1.512 1.00 0.00 O ATOM 277 CB LEU A 18 8.433 0.657 -2.866 1.00 0.00 C ATOM 278 CG LEU A 18 9.290 0.994 -4.089 1.00 0.00 C ATOM 279 CD1 LEU A 18 9.884 -0.269 -4.693 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.466 1.745 -5.123 1.00 0.00 C ATOM 0 H LEU A 18 7.310 0.020 -0.757 1.00 0.00 H new ATOM 0 HA LEU A 18 9.668 -0.879 -2.024 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.647 -0.033 -3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.942 1.568 -2.525 1.00 0.00 H new ATOM 0 HG LEU A 18 10.110 1.636 -3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.489 -0.007 -5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.509 -0.768 -3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.080 -0.938 -5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.090 1.977 -5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.626 1.126 -5.438 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.091 2.671 -4.687 1.00 0.00 H new ATOM 292 N LYS A 19 9.831 1.974 -0.385 1.00 0.00 N ATOM 293 CA LYS A 19 10.743 2.958 0.170 1.00 0.00 C ATOM 294 C LYS A 19 11.226 2.527 1.552 1.00 0.00 C ATOM 295 O LYS A 19 11.621 3.359 2.366 1.00 0.00 O ATOM 296 CB LYS A 19 10.063 4.332 0.234 1.00 0.00 C ATOM 297 CG LYS A 19 9.662 4.866 -1.136 1.00 0.00 C ATOM 298 CD LYS A 19 8.965 6.219 -1.052 1.00 0.00 C ATOM 299 CE LYS A 19 7.589 6.111 -0.409 1.00 0.00 C ATOM 300 NZ LYS A 19 6.812 7.377 -0.535 1.00 0.00 N ATOM 0 H LYS A 19 8.858 2.096 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 19 11.614 3.033 -0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.176 4.263 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.738 5.043 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.550 4.956 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.000 4.149 -1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.581 6.910 -0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.866 6.639 -2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.034 5.297 -0.875 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.700 5.858 0.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.297 7.558 0.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.462 8.166 -0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.134 7.291 -1.319 1.00 0.00 H new ATOM 314 N GLY A 20 11.196 1.220 1.802 1.00 0.00 N ATOM 315 CA GLY A 20 11.641 0.695 3.077 1.00 0.00 C ATOM 316 C GLY A 20 12.432 -0.584 2.904 1.00 0.00 C ATOM 317 O GLY A 20 12.567 -1.376 3.836 1.00 0.00 O ATOM 0 H GLY A 20 10.870 0.515 1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.256 1.439 3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.778 0.507 3.716 1.00 0.00 H new ATOM 321 N LEU A 21 12.961 -0.774 1.702 1.00 0.00 N ATOM 322 CA LEU A 21 13.761 -1.953 1.387 1.00 0.00 C ATOM 323 C LEU A 21 15.262 -1.675 1.548 1.00 0.00 C ATOM 324 O LEU A 21 15.950 -2.420 2.245 1.00 0.00 O ATOM 325 CB LEU A 21 13.470 -2.453 -0.035 1.00 0.00 C ATOM 326 CG LEU A 21 12.073 -3.034 -0.252 1.00 0.00 C ATOM 327 CD1 LEU A 21 11.872 -3.404 -1.713 1.00 0.00 C ATOM 328 CD2 LEU A 21 11.853 -4.246 0.641 1.00 0.00 C ATOM 0 H LEU A 21 12.850 -0.123 0.924 1.00 0.00 H new ATOM 0 HA LEU A 21 13.480 -2.731 2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.613 -1.625 -0.729 1.00 0.00 H new ATOM 0 HB3 LEU A 21 14.206 -3.215 -0.292 1.00 0.00 H new ATOM 0 HG LEU A 21 11.339 -2.274 0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.872 -3.816 -1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.986 -2.514 -2.333 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.614 -4.147 -2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.853 -4.646 0.472 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.594 -5.010 0.406 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.954 -3.952 1.686 1.00 0.00 H new ATOM 340 N PRO A 22 15.805 -0.614 0.901 1.00 0.00 N ATOM 341 CA PRO A 22 17.225 -0.280 0.993 1.00 0.00 C ATOM 342 C PRO A 22 17.550 0.524 2.249 1.00 0.00 C ATOM 343 O PRO A 22 18.666 0.360 2.786 1.00 0.00 O ATOM 344 CB PRO A 22 17.486 0.568 -0.265 1.00 0.00 C ATOM 345 CG PRO A 22 16.171 0.687 -0.972 1.00 0.00 C ATOM 346 CD PRO A 22 15.112 0.339 0.032 1.00 0.00 C ATOM 347 OXT PRO A 22 16.690 1.325 2.678 1.00 0.00 O ATOM 0 HA PRO A 22 17.845 -1.174 1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 22 17.874 1.551 0.002 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.230 0.095 -0.905 1.00 0.00 H new ATOM 0 HG2 PRO A 22 16.026 1.698 -1.353 1.00 0.00 H new ATOM 0 HG3 PRO A 22 16.129 0.014 -1.828 1.00 0.00 H new ATOM 0 HD2 PRO A 22 14.769 1.216 0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 22 14.235 -0.104 -0.439 1.00 0.00 H new TER 355 PRO A 22