USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 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+ 141:sc= 1.09 (180deg=0.0275) USER MOD Single : A 3 LYS NZ :NH3+ -156:sc= 1.1 (180deg=1.02) USER MOD Single : A 4 SER OG : rot 180:sc= -0.783 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0592 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.156 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 73:sc= 1.06 USER MOD Single : A 11 MET CE :methyl -159:sc= -0.104 (180deg=-0.657) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 1.19 (180deg=0.915) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.0022) USER MOD Single : A 19 LYS NZ :NH3+ 149:sc= 1.04 (180deg=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.999 -6.174 3.077 1.00 0.00 N ATOM 2 CA GLY A 1 -11.114 -5.204 3.232 1.00 0.00 C ATOM 3 C GLY A 1 -12.099 -5.301 2.088 1.00 0.00 C ATOM 4 O GLY A 1 -12.292 -6.378 1.534 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.108 -5.730 3.378 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.184 -7.012 3.664 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.924 -6.460 2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.630 -5.389 4.174 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.712 -4.192 3.282 1.00 0.00 H new ATOM 10 N VAL A 2 -12.715 -4.183 1.722 1.00 0.00 N ATOM 11 CA VAL A 2 -13.674 -4.173 0.628 1.00 0.00 C ATOM 12 C VAL A 2 -13.307 -3.097 -0.385 1.00 0.00 C ATOM 13 O VAL A 2 -14.167 -2.354 -0.859 1.00 0.00 O ATOM 14 CB VAL A 2 -15.122 -3.953 1.128 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.649 -5.206 1.811 1.00 0.00 C ATOM 16 CG2 VAL A 2 -15.196 -2.764 2.075 1.00 0.00 C ATOM 0 H VAL A 2 -12.567 -3.276 2.165 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.633 -5.152 0.151 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.748 -3.739 0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.668 -5.031 2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.642 -6.036 1.104 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.015 -5.450 2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.224 -2.631 2.412 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.552 -2.944 2.936 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.865 -1.864 1.556 1.00 0.00 H new ATOM 26 N LYS A 3 -12.010 -3.030 -0.702 1.00 0.00 N ATOM 27 CA LYS A 3 -11.457 -2.057 -1.657 1.00 0.00 C ATOM 28 C LYS A 3 -11.456 -0.647 -1.066 1.00 0.00 C ATOM 29 O LYS A 3 -10.418 0.017 -1.032 1.00 0.00 O ATOM 30 CB LYS A 3 -12.202 -2.103 -3.003 1.00 0.00 C ATOM 31 CG LYS A 3 -11.708 -3.208 -3.938 1.00 0.00 C ATOM 32 CD LYS A 3 -11.728 -4.571 -3.262 1.00 0.00 C ATOM 33 CE LYS A 3 -10.945 -5.609 -4.046 1.00 0.00 C ATOM 34 NZ LYS A 3 -10.647 -6.810 -3.218 1.00 0.00 N ATOM 0 H LYS A 3 -11.308 -3.652 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.421 -2.335 -1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.266 -2.246 -2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.093 -1.140 -3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.333 -3.236 -4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.694 -2.980 -4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.310 -4.484 -2.259 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.760 -4.904 -3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.514 -5.906 -4.927 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.012 -5.171 -4.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.810 -7.296 -3.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.461 -6.518 -2.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.461 -7.456 -3.238 1.00 0.00 H new ATOM 48 N SER A 4 -12.600 -0.220 -0.557 1.00 0.00 N ATOM 49 CA SER A 4 -12.742 1.087 0.079 1.00 0.00 C ATOM 50 C SER A 4 -12.033 1.103 1.433 1.00 0.00 C ATOM 51 O SER A 4 -12.047 2.094 2.158 1.00 0.00 O ATOM 52 CB SER A 4 -14.226 1.393 0.259 1.00 0.00 C ATOM 53 OG SER A 4 -14.896 0.298 0.863 1.00 0.00 O ATOM 0 H SER A 4 -13.460 -0.768 -0.571 1.00 0.00 H new ATOM 0 HA SER A 4 -12.284 1.848 -0.553 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.346 2.284 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.677 1.612 -0.709 1.00 0.00 H new ATOM 0 HG SER A 4 -15.846 0.515 0.971 1.00 0.00 H new ATOM 59 N SER A 5 -11.418 -0.021 1.749 1.00 0.00 N ATOM 60 CA SER A 5 -10.697 -0.212 2.990 1.00 0.00 C ATOM 61 C SER A 5 -9.701 -1.326 2.778 1.00 0.00 C ATOM 62 O SER A 5 -9.577 -2.252 3.582 1.00 0.00 O ATOM 63 CB SER A 5 -11.678 -0.572 4.099 1.00 0.00 C ATOM 64 OG SER A 5 -12.534 -1.635 3.695 1.00 0.00 O ATOM 0 H SER A 5 -11.406 -0.839 1.140 1.00 0.00 H new ATOM 0 HA SER A 5 -10.176 0.700 3.282 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.129 -0.862 4.995 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.275 0.302 4.360 1.00 0.00 H new ATOM 0 HG SER A 5 -13.154 -1.850 4.423 1.00 0.00 H new ATOM 70 N GLU A 6 -9.032 -1.253 1.642 1.00 0.00 N ATOM 71 CA GLU A 6 -8.084 -2.273 1.254 1.00 0.00 C ATOM 72 C GLU A 6 -7.210 -1.788 0.103 1.00 0.00 C ATOM 73 O GLU A 6 -5.989 -1.934 0.133 1.00 0.00 O ATOM 74 CB GLU A 6 -8.882 -3.510 0.852 1.00 0.00 C ATOM 75 CG GLU A 6 -8.065 -4.675 0.338 1.00 0.00 C ATOM 76 CD GLU A 6 -8.954 -5.836 -0.044 1.00 0.00 C ATOM 77 OE1 GLU A 6 -9.642 -5.742 -1.081 1.00 0.00 O ATOM 78 OE2 GLU A 6 -9.020 -6.812 0.726 1.00 0.00 O ATOM 0 H GLU A 6 -9.131 -0.492 0.970 1.00 0.00 H new ATOM 0 HA GLU A 6 -7.416 -2.508 2.082 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -9.458 -3.845 1.715 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -9.599 -3.224 0.082 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.481 -4.360 -0.527 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.356 -4.992 1.103 1.00 0.00 H new ATOM 85 N THR A 7 -7.841 -1.202 -0.905 1.00 0.00 N ATOM 86 CA THR A 7 -7.121 -0.695 -2.060 1.00 0.00 C ATOM 87 C THR A 7 -6.177 0.437 -1.668 1.00 0.00 C ATOM 88 O THR A 7 -4.982 0.391 -1.960 1.00 0.00 O ATOM 89 CB THR A 7 -8.100 -0.206 -3.137 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.975 -1.276 -3.513 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.363 0.308 -4.367 1.00 0.00 C ATOM 0 H THR A 7 -8.851 -1.067 -0.944 1.00 0.00 H new ATOM 0 HA THR A 7 -6.528 -1.515 -2.464 1.00 0.00 H new ATOM 0 HB THR A 7 -8.678 0.618 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.600 -0.962 -4.199 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.086 0.646 -5.109 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.718 1.140 -4.084 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.757 -0.494 -4.789 1.00 0.00 H new ATOM 99 N THR A 8 -6.716 1.437 -0.985 1.00 0.00 N ATOM 100 CA THR A 8 -5.918 2.569 -0.533 1.00 0.00 C ATOM 101 C THR A 8 -4.852 2.097 0.458 1.00 0.00 C ATOM 102 O THR A 8 -3.747 2.637 0.508 1.00 0.00 O ATOM 103 CB THR A 8 -6.804 3.672 0.099 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.991 4.687 0.695 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.753 3.096 1.141 1.00 0.00 C ATOM 0 H THR A 8 -7.703 1.488 -0.731 1.00 0.00 H new ATOM 0 HA THR A 8 -5.425 3.005 -1.402 1.00 0.00 H new ATOM 0 HB THR A 8 -7.400 4.111 -0.701 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.565 5.377 1.088 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.359 3.897 1.564 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.404 2.358 0.672 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.177 2.620 1.934 1.00 0.00 H new ATOM 113 N LEU A 9 -5.189 1.059 1.214 1.00 0.00 N ATOM 114 CA LEU A 9 -4.274 0.474 2.185 1.00 0.00 C ATOM 115 C LEU A 9 -3.059 -0.104 1.477 1.00 0.00 C ATOM 116 O LEU A 9 -1.917 0.175 1.839 1.00 0.00 O ATOM 117 CB LEU A 9 -4.979 -0.627 2.987 1.00 0.00 C ATOM 118 CG LEU A 9 -5.818 -0.168 4.189 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.771 0.957 3.814 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.600 -1.342 4.744 1.00 0.00 C ATOM 0 H LEU A 9 -6.100 0.601 1.171 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.949 1.257 2.870 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.629 -1.180 2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.223 -1.326 3.345 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.135 0.214 4.948 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.347 1.254 4.691 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.200 1.811 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.450 0.614 3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.194 -1.013 5.597 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.261 -1.737 3.972 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.908 -2.122 5.063 1.00 0.00 H new ATOM 132 N THR A 10 -3.322 -0.899 0.451 1.00 0.00 N ATOM 133 CA THR A 10 -2.268 -1.518 -0.333 1.00 0.00 C ATOM 134 C THR A 10 -1.456 -0.459 -1.075 1.00 0.00 C ATOM 135 O THR A 10 -0.280 -0.652 -1.379 1.00 0.00 O ATOM 136 CB THR A 10 -2.857 -2.529 -1.339 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.756 -3.415 -0.658 1.00 0.00 O ATOM 138 CG2 THR A 10 -1.761 -3.343 -2.011 1.00 0.00 C ATOM 0 H THR A 10 -4.266 -1.131 0.141 1.00 0.00 H new ATOM 0 HA THR A 10 -1.608 -2.050 0.352 1.00 0.00 H new ATOM 0 HB THR A 10 -3.390 -1.970 -2.108 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.583 -2.937 -0.439 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.209 -4.046 -2.714 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.087 -2.674 -2.546 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.201 -3.893 -1.255 1.00 0.00 H new ATOM 146 N MET A 11 -2.093 0.667 -1.355 1.00 0.00 N ATOM 147 CA MET A 11 -1.444 1.757 -2.057 1.00 0.00 C ATOM 148 C MET A 11 -0.450 2.472 -1.160 1.00 0.00 C ATOM 149 O MET A 11 0.650 2.819 -1.597 1.00 0.00 O ATOM 150 CB MET A 11 -2.491 2.744 -2.583 1.00 0.00 C ATOM 151 CG MET A 11 -1.901 3.928 -3.330 1.00 0.00 C ATOM 152 SD MET A 11 -3.163 5.061 -3.942 1.00 0.00 S ATOM 153 CE MET A 11 -4.060 3.998 -5.073 1.00 0.00 C ATOM 0 H MET A 11 -3.065 0.848 -1.104 1.00 0.00 H new ATOM 0 HA MET A 11 -0.895 1.338 -2.900 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.175 2.214 -3.245 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.081 3.114 -1.744 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.223 4.468 -2.669 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.307 3.564 -4.169 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.608 4.610 -5.790 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.357 3.357 -5.605 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.761 3.380 -4.513 1.00 0.00 H new ATOM 163 N PHE A 12 -0.830 2.694 0.088 1.00 0.00 N ATOM 164 CA PHE A 12 0.046 3.376 1.015 1.00 0.00 C ATOM 165 C PHE A 12 1.187 2.464 1.428 1.00 0.00 C ATOM 166 O PHE A 12 2.325 2.909 1.582 1.00 0.00 O ATOM 167 CB PHE A 12 -0.733 3.928 2.232 1.00 0.00 C ATOM 168 CG PHE A 12 -1.028 2.965 3.368 1.00 0.00 C ATOM 169 CD1 PHE A 12 -0.008 2.363 4.096 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.336 2.701 3.735 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.288 1.515 5.149 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.622 1.860 4.794 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.597 1.265 5.500 1.00 0.00 C ATOM 0 H PHE A 12 -1.731 2.414 0.476 1.00 0.00 H new ATOM 0 HA PHE A 12 0.478 4.240 0.510 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.170 4.767 2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.682 4.325 1.872 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.021 2.562 3.833 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.145 3.159 3.186 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.517 1.048 5.697 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.649 1.669 5.069 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.820 0.605 6.325 1.00 0.00 H new ATOM 183 N LEU A 13 0.881 1.184 1.616 1.00 0.00 N ATOM 184 CA LEU A 13 1.897 0.241 2.027 1.00 0.00 C ATOM 185 C LEU A 13 2.885 0.009 0.897 1.00 0.00 C ATOM 186 O LEU A 13 4.071 -0.188 1.141 1.00 0.00 O ATOM 187 CB LEU A 13 1.279 -1.072 2.551 1.00 0.00 C ATOM 188 CG LEU A 13 0.563 -1.974 1.538 1.00 0.00 C ATOM 189 CD1 LEU A 13 1.550 -2.863 0.790 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.477 -2.828 2.247 1.00 0.00 C ATOM 0 H LEU A 13 -0.050 0.787 1.491 1.00 0.00 H new ATOM 0 HA LEU A 13 2.448 0.669 2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.074 -1.655 3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.567 -0.818 3.337 1.00 0.00 H new ATOM 0 HG LEU A 13 0.068 -1.334 0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.010 -3.489 0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.266 -2.240 0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.081 -3.496 1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.981 -3.466 1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.012 -3.449 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.209 -2.182 2.732 1.00 0.00 H new ATOM 202 N LYS A 14 2.392 0.060 -0.337 1.00 0.00 N ATOM 203 CA LYS A 14 3.236 -0.127 -1.508 1.00 0.00 C ATOM 204 C LYS A 14 4.396 0.861 -1.498 1.00 0.00 C ATOM 205 O LYS A 14 5.543 0.490 -1.730 1.00 0.00 O ATOM 206 CB LYS A 14 2.413 0.060 -2.791 1.00 0.00 C ATOM 207 CG LYS A 14 3.228 -0.067 -4.075 1.00 0.00 C ATOM 208 CD LYS A 14 3.064 1.153 -4.978 1.00 0.00 C ATOM 209 CE LYS A 14 3.507 2.428 -4.276 1.00 0.00 C ATOM 210 NZ LYS A 14 3.601 3.592 -5.195 1.00 0.00 N ATOM 0 H LYS A 14 1.409 0.230 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 14 3.636 -1.141 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.611 -0.678 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.941 1.042 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.281 -0.194 -3.825 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.918 -0.962 -4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.648 1.015 -5.888 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.021 1.246 -5.280 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.804 2.659 -3.476 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.478 2.261 -3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.065 4.384 -4.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.158 3.329 -6.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.646 3.879 -5.490 1.00 0.00 H new ATOM 224 N GLU A 15 4.082 2.123 -1.243 1.00 0.00 N ATOM 225 CA GLU A 15 5.090 3.173 -1.228 1.00 0.00 C ATOM 226 C GLU A 15 6.057 2.997 -0.065 1.00 0.00 C ATOM 227 O GLU A 15 7.271 3.071 -0.242 1.00 0.00 O ATOM 228 CB GLU A 15 4.423 4.550 -1.160 1.00 0.00 C ATOM 229 CG GLU A 15 5.370 5.698 -1.477 1.00 0.00 C ATOM 230 CD GLU A 15 5.831 5.702 -2.924 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.269 4.937 -3.741 1.00 0.00 O ATOM 232 OE2 GLU A 15 6.753 6.477 -3.250 1.00 0.00 O ATOM 0 H GLU A 15 3.135 2.445 -1.043 1.00 0.00 H new ATOM 0 HA GLU A 15 5.662 3.101 -2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.587 4.575 -1.859 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.009 4.696 -0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.874 6.643 -1.257 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.240 5.635 -0.824 1.00 0.00 H new ATOM 239 N MET A 16 5.509 2.768 1.120 1.00 0.00 N ATOM 240 CA MET A 16 6.321 2.590 2.322 1.00 0.00 C ATOM 241 C MET A 16 7.260 1.397 2.190 1.00 0.00 C ATOM 242 O MET A 16 8.425 1.470 2.573 1.00 0.00 O ATOM 243 CB MET A 16 5.425 2.414 3.552 1.00 0.00 C ATOM 244 CG MET A 16 4.554 3.623 3.856 1.00 0.00 C ATOM 245 SD MET A 16 5.520 5.104 4.215 1.00 0.00 S ATOM 246 CE MET A 16 4.215 6.295 4.508 1.00 0.00 C ATOM 0 H MET A 16 4.504 2.700 1.278 1.00 0.00 H new ATOM 0 HA MET A 16 6.927 3.487 2.445 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.784 1.545 3.402 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.051 2.202 4.419 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.900 3.818 3.006 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.911 3.398 4.707 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.654 7.265 4.743 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.596 6.384 3.615 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.600 5.962 5.344 1.00 0.00 H new ATOM 256 N GLN A 17 6.747 0.305 1.646 1.00 0.00 N ATOM 257 CA GLN A 17 7.539 -0.904 1.464 1.00 0.00 C ATOM 258 C GLN A 17 8.623 -0.696 0.414 1.00 0.00 C ATOM 259 O GLN A 17 9.756 -1.132 0.593 1.00 0.00 O ATOM 260 CB GLN A 17 6.629 -2.074 1.091 1.00 0.00 C ATOM 261 CG GLN A 17 5.706 -2.493 2.227 1.00 0.00 C ATOM 262 CD GLN A 17 6.415 -3.326 3.275 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.868 -4.434 3.001 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.519 -2.797 4.484 1.00 0.00 N ATOM 0 H GLN A 17 5.783 0.230 1.321 1.00 0.00 H new ATOM 0 HA GLN A 17 8.037 -1.138 2.405 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.028 -1.798 0.224 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.243 -2.925 0.796 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.287 -1.603 2.697 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.870 -3.062 1.820 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.129 -1.873 4.672 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.989 -3.313 5.228 1.00 0.00 H new ATOM 273 N LEU A 18 8.281 -0.009 -0.667 1.00 0.00 N ATOM 274 CA LEU A 18 9.248 0.266 -1.722 1.00 0.00 C ATOM 275 C LEU A 18 10.356 1.176 -1.205 1.00 0.00 C ATOM 276 O LEU A 18 11.518 1.038 -1.586 1.00 0.00 O ATOM 277 CB LEU A 18 8.574 0.905 -2.938 1.00 0.00 C ATOM 278 CG LEU A 18 7.676 -0.028 -3.754 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.064 0.717 -4.929 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.463 -1.236 -4.240 1.00 0.00 C ATOM 0 H LEU A 18 7.348 0.366 -0.837 1.00 0.00 H new ATOM 0 HA LEU A 18 9.682 -0.685 -2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.977 1.752 -2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.348 1.303 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 18 6.869 -0.380 -3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.428 0.039 -5.499 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.466 1.550 -4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.858 1.097 -5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.808 -1.888 -4.818 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.290 -0.903 -4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.855 -1.783 -3.383 1.00 0.00 H new ATOM 292 N LYS A 19 9.990 2.108 -0.335 1.00 0.00 N ATOM 293 CA LYS A 19 10.955 3.040 0.230 1.00 0.00 C ATOM 294 C LYS A 19 11.562 2.502 1.524 1.00 0.00 C ATOM 295 O LYS A 19 12.200 3.245 2.266 1.00 0.00 O ATOM 296 CB LYS A 19 10.294 4.398 0.488 1.00 0.00 C ATOM 297 CG LYS A 19 9.668 5.019 -0.753 1.00 0.00 C ATOM 298 CD LYS A 19 10.702 5.275 -1.838 1.00 0.00 C ATOM 299 CE LYS A 19 10.049 5.755 -3.126 1.00 0.00 C ATOM 300 NZ LYS A 19 9.237 6.982 -2.915 1.00 0.00 N ATOM 0 H LYS A 19 9.033 2.238 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 19 11.760 3.163 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.525 4.279 1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.039 5.084 0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.892 4.358 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.182 5.957 -0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.418 6.020 -1.492 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.263 4.360 -2.031 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.820 5.954 -3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.414 4.965 -3.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.249 7.559 -3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.257 6.715 -2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.636 7.531 -2.127 1.00 0.00 H new ATOM 314 N GLY A 20 11.368 1.215 1.791 1.00 0.00 N ATOM 315 CA GLY A 20 11.915 0.629 3.000 1.00 0.00 C ATOM 316 C GLY A 20 12.251 -0.839 2.834 1.00 0.00 C ATOM 317 O GLY A 20 12.172 -1.611 3.788 1.00 0.00 O ATOM 0 H GLY A 20 10.846 0.571 1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.814 1.173 3.289 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.197 0.744 3.812 1.00 0.00 H new ATOM 321 N LEU A 21 12.634 -1.220 1.621 1.00 0.00 N ATOM 322 CA LEU A 21 13.003 -2.602 1.334 1.00 0.00 C ATOM 323 C LEU A 21 14.530 -2.836 1.396 1.00 0.00 C ATOM 324 O LEU A 21 14.956 -3.894 1.858 1.00 0.00 O ATOM 325 CB LEU A 21 12.404 -3.086 -0.007 1.00 0.00 C ATOM 326 CG LEU A 21 12.864 -2.365 -1.280 1.00 0.00 C ATOM 327 CD1 LEU A 21 14.070 -3.064 -1.894 1.00 0.00 C ATOM 328 CD2 LEU A 21 11.728 -2.292 -2.290 1.00 0.00 C ATOM 0 H LEU A 21 12.697 -0.592 0.820 1.00 0.00 H new ATOM 0 HA LEU A 21 12.566 -3.209 2.127 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.634 -4.146 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.319 -3.000 0.057 1.00 0.00 H new ATOM 0 HG LEU A 21 13.157 -1.351 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.378 -2.534 -2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.892 -3.069 -1.178 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.805 -4.090 -2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.071 -1.777 -3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.407 -3.301 -2.550 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.890 -1.746 -1.857 1.00 0.00 H new ATOM 340 N PRO A 22 15.390 -1.884 0.931 1.00 0.00 N ATOM 341 CA PRO A 22 16.838 -2.071 0.970 1.00 0.00 C ATOM 342 C PRO A 22 17.456 -1.587 2.281 1.00 0.00 C ATOM 343 O PRO A 22 16.813 -0.769 2.976 1.00 0.00 O ATOM 344 CB PRO A 22 17.316 -1.217 -0.199 1.00 0.00 C ATOM 345 CG PRO A 22 16.349 -0.081 -0.260 1.00 0.00 C ATOM 346 CD PRO A 22 15.051 -0.571 0.341 1.00 0.00 C ATOM 347 OXT PRO A 22 18.586 -2.016 2.596 1.00 0.00 O ATOM 0 HA PRO A 22 17.124 -3.121 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 22 18.334 -0.862 -0.040 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.319 -1.785 -1.129 1.00 0.00 H new ATOM 0 HG2 PRO A 22 16.729 0.779 0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 22 16.199 0.243 -1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 22 14.678 0.120 1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 22 14.273 -0.665 -0.417 1.00 0.00 H new TER 355 PRO A 22