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+ 142:sc= 0.0626 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0675 USER MOD Single : A 7 THR OG1 : rot -5:sc= 0.22 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 77:sc= 1.23 USER MOD Single : A 11 MET CE :methyl 158:sc= -0.154 (180deg=-0.777) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= 1.71 (180deg=1.24) USER MOD Single : A 16 MET CE :methyl -163:sc= -0.0946 (180deg=-0.508) USER MOD Single : A 17 GLN : amide:sc= -0.0413 X(o=-0.041,f=-0.041) USER MOD Single : A 19 LYS NZ :NH3+ -146:sc= 1.25 (180deg=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.619 0.144 -3.316 1.00 0.00 N ATOM 2 CA GLY A 1 -17.248 0.671 -3.532 1.00 0.00 C ATOM 3 C GLY A 1 -16.210 -0.247 -2.933 1.00 0.00 C ATOM 4 O GLY A 1 -16.503 -0.950 -1.971 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.267 0.933 -3.116 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.937 -0.357 -4.170 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.615 -0.513 -2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.063 0.785 -4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.162 1.662 -3.086 1.00 0.00 H new ATOM 10 N VAL A 2 -15.009 -0.247 -3.498 1.00 0.00 N ATOM 11 CA VAL A 2 -13.929 -1.094 -3.003 1.00 0.00 C ATOM 12 C VAL A 2 -12.583 -0.630 -3.556 1.00 0.00 C ATOM 13 O VAL A 2 -11.604 -0.523 -2.814 1.00 0.00 O ATOM 14 CB VAL A 2 -14.167 -2.592 -3.336 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.351 -2.815 -4.832 1.00 0.00 C ATOM 16 CG2 VAL A 2 -13.031 -3.453 -2.800 1.00 0.00 C ATOM 0 H VAL A 2 -14.757 0.330 -4.300 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.915 -0.999 -1.917 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.091 -2.892 -2.843 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.515 -3.875 -5.024 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.212 -2.245 -5.182 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.458 -2.484 -5.362 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.220 -4.498 -3.045 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.091 -3.138 -3.253 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.968 -3.340 -1.718 1.00 0.00 H new ATOM 26 N LYS A 3 -12.546 -0.332 -4.856 1.00 0.00 N ATOM 27 CA LYS A 3 -11.324 0.137 -5.509 1.00 0.00 C ATOM 28 C LYS A 3 -11.027 1.588 -5.135 1.00 0.00 C ATOM 29 O LYS A 3 -10.926 2.461 -5.996 1.00 0.00 O ATOM 30 CB LYS A 3 -11.422 -0.001 -7.034 1.00 0.00 C ATOM 31 CG LYS A 3 -11.662 -1.425 -7.525 1.00 0.00 C ATOM 32 CD LYS A 3 -10.767 -2.443 -6.823 1.00 0.00 C ATOM 33 CE LYS A 3 -9.291 -2.075 -6.901 1.00 0.00 C ATOM 34 NZ LYS A 3 -8.775 -2.092 -8.292 1.00 0.00 N ATOM 0 H LYS A 3 -13.351 -0.408 -5.478 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.505 -0.490 -5.157 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.231 0.635 -7.393 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.501 0.373 -7.480 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.706 -1.691 -7.362 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.485 -1.470 -8.600 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.063 -2.522 -5.777 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.917 -3.425 -7.272 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.144 -1.083 -6.474 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.713 -2.772 -6.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.767 -1.835 -8.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.889 -3.045 -8.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.306 -1.408 -8.868 1.00 0.00 H new ATOM 48 N SER A 4 -10.894 1.819 -3.844 1.00 0.00 N ATOM 49 CA SER A 4 -10.611 3.133 -3.304 1.00 0.00 C ATOM 50 C SER A 4 -10.165 2.986 -1.857 1.00 0.00 C ATOM 51 O SER A 4 -9.184 3.587 -1.429 1.00 0.00 O ATOM 52 CB SER A 4 -11.854 4.025 -3.400 1.00 0.00 C ATOM 53 OG SER A 4 -12.997 3.374 -2.857 1.00 0.00 O ATOM 0 H SER A 4 -10.980 1.092 -3.134 1.00 0.00 H new ATOM 0 HA SER A 4 -9.815 3.604 -3.880 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.677 4.959 -2.867 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.040 4.283 -4.443 1.00 0.00 H new ATOM 0 HG SER A 4 -13.775 3.965 -2.929 1.00 0.00 H new ATOM 59 N SER A 5 -10.877 2.141 -1.127 1.00 0.00 N ATOM 60 CA SER A 5 -10.564 1.859 0.262 1.00 0.00 C ATOM 61 C SER A 5 -9.423 0.867 0.318 1.00 0.00 C ATOM 62 O SER A 5 -8.387 1.105 0.936 1.00 0.00 O ATOM 63 CB SER A 5 -11.796 1.279 0.957 1.00 0.00 C ATOM 64 OG SER A 5 -12.457 0.348 0.113 1.00 0.00 O ATOM 0 H SER A 5 -11.687 1.633 -1.482 1.00 0.00 H new ATOM 0 HA SER A 5 -10.272 2.778 0.771 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.500 0.790 1.885 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.481 2.084 1.226 1.00 0.00 H new ATOM 0 HG SER A 5 -13.242 -0.013 0.576 1.00 0.00 H new ATOM 70 N GLU A 6 -9.630 -0.235 -0.371 1.00 0.00 N ATOM 71 CA GLU A 6 -8.648 -1.287 -0.464 1.00 0.00 C ATOM 72 C GLU A 6 -7.442 -0.790 -1.246 1.00 0.00 C ATOM 73 O GLU A 6 -6.297 -1.127 -0.945 1.00 0.00 O ATOM 74 CB GLU A 6 -9.302 -2.509 -1.118 1.00 0.00 C ATOM 75 CG GLU A 6 -8.410 -3.283 -2.081 1.00 0.00 C ATOM 76 CD GLU A 6 -8.616 -2.846 -3.522 1.00 0.00 C ATOM 77 OE1 GLU A 6 -9.724 -3.055 -4.049 1.00 0.00 O ATOM 78 OE2 GLU A 6 -7.682 -2.266 -4.121 1.00 0.00 O ATOM 0 H GLU A 6 -10.491 -0.425 -0.885 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.293 -1.579 0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -9.636 -3.187 -0.332 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.192 -2.181 -1.656 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.366 -3.139 -1.804 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.619 -4.349 -1.992 1.00 0.00 H new ATOM 85 N THR A 7 -7.715 0.017 -2.250 1.00 0.00 N ATOM 86 CA THR A 7 -6.674 0.559 -3.089 1.00 0.00 C ATOM 87 C THR A 7 -5.782 1.546 -2.336 1.00 0.00 C ATOM 88 O THR A 7 -4.562 1.524 -2.494 1.00 0.00 O ATOM 89 CB THR A 7 -7.281 1.219 -4.337 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.112 0.265 -5.015 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.200 1.717 -5.287 1.00 0.00 C ATOM 0 H THR A 7 -8.658 0.312 -2.504 1.00 0.00 H new ATOM 0 HA THR A 7 -6.041 -0.272 -3.400 1.00 0.00 H new ATOM 0 HB THR A 7 -7.870 2.079 -4.019 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.036 -0.607 -4.574 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.665 2.178 -6.158 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.578 2.452 -4.777 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.582 0.878 -5.607 1.00 0.00 H new ATOM 99 N THR A 8 -6.377 2.409 -1.520 1.00 0.00 N ATOM 100 CA THR A 8 -5.596 3.388 -0.774 1.00 0.00 C ATOM 101 C THR A 8 -4.706 2.715 0.276 1.00 0.00 C ATOM 102 O THR A 8 -3.580 3.156 0.512 1.00 0.00 O ATOM 103 CB THR A 8 -6.479 4.483 -0.115 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.663 5.589 0.288 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.236 3.957 1.097 1.00 0.00 C ATOM 0 H THR A 8 -7.383 2.451 -1.360 1.00 0.00 H new ATOM 0 HA THR A 8 -4.957 3.884 -1.504 1.00 0.00 H new ATOM 0 HB THR A 8 -7.210 4.800 -0.859 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.225 6.277 0.701 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.840 4.758 1.525 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.885 3.136 0.792 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.526 3.600 1.843 1.00 0.00 H new ATOM 113 N LEU A 9 -5.197 1.644 0.898 1.00 0.00 N ATOM 114 CA LEU A 9 -4.408 0.944 1.905 1.00 0.00 C ATOM 115 C LEU A 9 -3.272 0.169 1.245 1.00 0.00 C ATOM 116 O LEU A 9 -2.146 0.155 1.744 1.00 0.00 O ATOM 117 CB LEU A 9 -5.283 0.046 2.806 1.00 0.00 C ATOM 118 CG LEU A 9 -6.134 -1.026 2.117 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.343 -2.310 1.912 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.388 -1.305 2.933 1.00 0.00 C ATOM 0 H LEU A 9 -6.121 1.249 0.725 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.964 1.689 2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.629 -0.452 3.523 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.951 0.691 3.378 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.423 -0.649 1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.974 -3.051 1.421 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.472 -2.105 1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.016 -2.694 2.878 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.985 -2.068 2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.106 -1.657 3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.973 -0.390 3.025 1.00 0.00 H new ATOM 132 N THR A 10 -3.558 -0.441 0.105 1.00 0.00 N ATOM 133 CA THR A 10 -2.548 -1.182 -0.631 1.00 0.00 C ATOM 134 C THR A 10 -1.512 -0.216 -1.203 1.00 0.00 C ATOM 135 O THR A 10 -0.350 -0.564 -1.413 1.00 0.00 O ATOM 136 CB THR A 10 -3.185 -2.012 -1.765 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.218 -2.846 -1.227 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.149 -2.884 -2.464 1.00 0.00 C ATOM 0 H THR A 10 -4.481 -0.437 -0.329 1.00 0.00 H new ATOM 0 HA THR A 10 -2.058 -1.871 0.056 1.00 0.00 H new ATOM 0 HB THR A 10 -3.602 -1.320 -2.497 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.017 -2.306 -1.053 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.630 -3.456 -3.257 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.371 -2.252 -2.893 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.703 -3.569 -1.742 1.00 0.00 H new ATOM 146 N MET A 11 -1.949 1.010 -1.443 1.00 0.00 N ATOM 147 CA MET A 11 -1.087 2.040 -1.986 1.00 0.00 C ATOM 148 C MET A 11 -0.092 2.525 -0.949 1.00 0.00 C ATOM 149 O MET A 11 1.076 2.753 -1.264 1.00 0.00 O ATOM 150 CB MET A 11 -1.928 3.213 -2.497 1.00 0.00 C ATOM 151 CG MET A 11 -1.122 4.294 -3.203 1.00 0.00 C ATOM 152 SD MET A 11 -0.381 3.717 -4.745 1.00 0.00 S ATOM 153 CE MET A 11 -1.847 3.310 -5.695 1.00 0.00 C ATOM 0 H MET A 11 -2.906 1.315 -1.267 1.00 0.00 H new ATOM 0 HA MET A 11 -0.527 1.610 -2.817 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.684 2.832 -3.183 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.457 3.660 -1.656 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.769 5.146 -3.412 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.335 4.648 -2.537 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.606 3.318 -6.758 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.201 2.319 -5.411 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.626 4.045 -5.494 1.00 0.00 H new ATOM 163 N PHE A 12 -0.550 2.689 0.284 1.00 0.00 N ATOM 164 CA PHE A 12 0.321 3.162 1.337 1.00 0.00 C ATOM 165 C PHE A 12 1.330 2.091 1.712 1.00 0.00 C ATOM 166 O PHE A 12 2.490 2.396 1.999 1.00 0.00 O ATOM 167 CB PHE A 12 -0.490 3.666 2.556 1.00 0.00 C ATOM 168 CG PHE A 12 -0.895 2.641 3.598 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.053 1.923 4.315 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.232 2.434 3.890 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.324 1.016 5.286 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.617 1.534 4.867 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.661 0.823 5.564 1.00 0.00 C ATOM 0 H PHE A 12 -1.510 2.502 0.573 1.00 0.00 H new ATOM 0 HA PHE A 12 0.881 4.020 0.966 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.096 4.439 3.054 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.396 4.143 2.183 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.102 2.076 4.110 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.986 2.984 3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.427 0.459 5.827 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.665 1.388 5.084 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.959 0.117 6.325 1.00 0.00 H new ATOM 183 N LEU A 13 0.895 0.835 1.717 1.00 0.00 N ATOM 184 CA LEU A 13 1.791 -0.245 2.073 1.00 0.00 C ATOM 185 C LEU A 13 2.852 -0.405 0.995 1.00 0.00 C ATOM 186 O LEU A 13 4.024 -0.609 1.296 1.00 0.00 O ATOM 187 CB LEU A 13 1.028 -1.556 2.363 1.00 0.00 C ATOM 188 CG LEU A 13 0.297 -2.228 1.193 1.00 0.00 C ATOM 189 CD1 LEU A 13 1.235 -3.131 0.401 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.888 -3.028 1.711 1.00 0.00 C ATOM 0 H LEU A 13 -0.056 0.549 1.482 1.00 0.00 H new ATOM 0 HA LEU A 13 2.296 0.008 3.005 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.738 -2.274 2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.295 -1.352 3.144 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.062 -1.447 0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.688 -3.593 -0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.059 -2.539 0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.630 -3.908 1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.401 -3.502 0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.536 -3.795 2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.578 -2.362 2.230 1.00 0.00 H new ATOM 202 N LYS A 14 2.440 -0.265 -0.260 1.00 0.00 N ATOM 203 CA LYS A 14 3.358 -0.353 -1.385 1.00 0.00 C ATOM 204 C LYS A 14 4.375 0.779 -1.303 1.00 0.00 C ATOM 205 O LYS A 14 5.564 0.585 -1.544 1.00 0.00 O ATOM 206 CB LYS A 14 2.561 -0.284 -2.701 1.00 0.00 C ATOM 207 CG LYS A 14 3.397 -0.150 -3.976 1.00 0.00 C ATOM 208 CD LYS A 14 3.767 1.303 -4.283 1.00 0.00 C ATOM 209 CE LYS A 14 2.558 2.226 -4.190 1.00 0.00 C ATOM 210 NZ LYS A 14 2.878 3.622 -4.598 1.00 0.00 N ATOM 0 H LYS A 14 1.470 -0.089 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 14 3.896 -1.301 -1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.950 -1.183 -2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.877 0.563 -2.646 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.308 -0.740 -3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.841 -0.566 -4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.535 1.638 -3.585 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.196 1.365 -5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.759 1.839 -4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.182 2.226 -3.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.998 4.126 -4.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.362 4.110 -3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.498 3.606 -5.433 1.00 0.00 H new ATOM 224 N GLU A 15 3.875 1.960 -0.973 1.00 0.00 N ATOM 225 CA GLU A 15 4.692 3.158 -0.867 1.00 0.00 C ATOM 226 C GLU A 15 5.809 2.992 0.160 1.00 0.00 C ATOM 227 O GLU A 15 6.970 3.274 -0.121 1.00 0.00 O ATOM 228 CB GLU A 15 3.796 4.336 -0.476 1.00 0.00 C ATOM 229 CG GLU A 15 4.391 5.702 -0.769 1.00 0.00 C ATOM 230 CD GLU A 15 4.724 5.885 -2.233 1.00 0.00 C ATOM 231 OE1 GLU A 15 3.943 5.416 -3.087 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.759 6.515 -2.530 1.00 0.00 O ATOM 0 H GLU A 15 2.887 2.114 -0.771 1.00 0.00 H new ATOM 0 HA GLU A 15 5.161 3.342 -1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.847 4.246 -1.005 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.575 4.271 0.589 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.688 6.475 -0.460 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.294 5.837 -0.174 1.00 0.00 H new ATOM 239 N MET A 16 5.446 2.556 1.352 1.00 0.00 N ATOM 240 CA MET A 16 6.417 2.388 2.428 1.00 0.00 C ATOM 241 C MET A 16 7.311 1.170 2.235 1.00 0.00 C ATOM 242 O MET A 16 8.486 1.211 2.580 1.00 0.00 O ATOM 243 CB MET A 16 5.711 2.313 3.783 1.00 0.00 C ATOM 244 CG MET A 16 4.968 3.588 4.154 1.00 0.00 C ATOM 245 SD MET A 16 6.049 5.033 4.231 1.00 0.00 S ATOM 246 CE MET A 16 7.181 4.547 5.532 1.00 0.00 C ATOM 0 H MET A 16 4.488 2.311 1.604 1.00 0.00 H new ATOM 0 HA MET A 16 7.063 3.266 2.402 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.006 1.482 3.770 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.448 2.094 4.556 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.179 3.769 3.424 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.482 3.452 5.120 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.707 5.426 5.904 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.623 4.087 6.347 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.903 3.832 5.138 1.00 0.00 H new ATOM 256 N GLN A 17 6.763 0.087 1.713 1.00 0.00 N ATOM 257 CA GLN A 17 7.544 -1.131 1.514 1.00 0.00 C ATOM 258 C GLN A 17 8.545 -0.985 0.379 1.00 0.00 C ATOM 259 O GLN A 17 9.679 -1.437 0.494 1.00 0.00 O ATOM 260 CB GLN A 17 6.625 -2.329 1.271 1.00 0.00 C ATOM 261 CG GLN A 17 5.862 -2.762 2.513 1.00 0.00 C ATOM 262 CD GLN A 17 6.755 -3.437 3.537 1.00 0.00 C ATOM 263 OE1 GLN A 17 7.313 -4.501 3.283 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.901 -2.819 4.698 1.00 0.00 N ATOM 0 H GLN A 17 5.788 0.021 1.420 1.00 0.00 H new ATOM 0 HA GLN A 17 8.111 -1.305 2.428 1.00 0.00 H new ATOM 0 HB2 GLN A 17 5.913 -2.079 0.484 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.220 -3.167 0.908 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.388 -1.891 2.966 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.063 -3.446 2.225 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.420 -1.936 4.870 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.495 -3.226 5.421 1.00 0.00 H new ATOM 273 N LEU A 18 8.140 -0.341 -0.704 1.00 0.00 N ATOM 274 CA LEU A 18 9.037 -0.141 -1.828 1.00 0.00 C ATOM 275 C LEU A 18 10.156 0.797 -1.415 1.00 0.00 C ATOM 276 O LEU A 18 11.319 0.603 -1.766 1.00 0.00 O ATOM 277 CB LEU A 18 8.280 0.434 -3.029 1.00 0.00 C ATOM 278 CG LEU A 18 9.116 0.644 -4.292 1.00 0.00 C ATOM 279 CD1 LEU A 18 9.626 -0.685 -4.827 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.304 1.373 -5.352 1.00 0.00 C ATOM 0 H LEU A 18 7.205 0.048 -0.827 1.00 0.00 H new ATOM 0 HA LEU A 18 9.458 -1.102 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.452 -0.233 -3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.845 1.390 -2.739 1.00 0.00 H new ATOM 0 HG LEU A 18 9.978 1.260 -4.034 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.218 -0.512 -5.726 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.246 -1.168 -4.071 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.780 -1.329 -5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.914 1.514 -6.244 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.423 0.783 -5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.993 2.344 -4.968 1.00 0.00 H new ATOM 292 N LYS A 19 9.787 1.816 -0.657 1.00 0.00 N ATOM 293 CA LYS A 19 10.738 2.797 -0.183 1.00 0.00 C ATOM 294 C LYS A 19 11.208 2.474 1.232 1.00 0.00 C ATOM 295 O LYS A 19 11.592 3.367 1.985 1.00 0.00 O ATOM 296 CB LYS A 19 10.096 4.177 -0.259 1.00 0.00 C ATOM 297 CG LYS A 19 9.679 4.531 -1.677 1.00 0.00 C ATOM 298 CD LYS A 19 8.482 5.465 -1.712 1.00 0.00 C ATOM 299 CE LYS A 19 8.732 6.761 -0.965 1.00 0.00 C ATOM 300 NZ LYS A 19 7.527 7.633 -0.985 1.00 0.00 N ATOM 0 H LYS A 19 8.826 1.983 -0.357 1.00 0.00 H new ATOM 0 HA LYS A 19 11.625 2.779 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.224 4.208 0.394 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.798 4.925 0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.517 4.999 -2.193 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.440 3.617 -2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.231 5.690 -2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.619 4.960 -1.278 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.009 6.542 0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.573 7.288 -1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.821 8.630 -1.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.952 7.412 -1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.965 7.468 -0.126 1.00 0.00 H new ATOM 314 N GLY A 20 11.180 1.191 1.583 1.00 0.00 N ATOM 315 CA GLY A 20 11.613 0.773 2.900 1.00 0.00 C ATOM 316 C GLY A 20 12.420 -0.506 2.840 1.00 0.00 C ATOM 317 O GLY A 20 12.563 -1.210 3.839 1.00 0.00 O ATOM 0 H GLY A 20 10.864 0.434 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.213 1.562 3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.743 0.626 3.540 1.00 0.00 H new ATOM 321 N LEU A 21 12.951 -0.793 1.661 1.00 0.00 N ATOM 322 CA LEU A 21 13.769 -1.983 1.447 1.00 0.00 C ATOM 323 C LEU A 21 15.266 -1.666 1.573 1.00 0.00 C ATOM 324 O LEU A 21 15.970 -2.328 2.334 1.00 0.00 O ATOM 325 CB LEU A 21 13.472 -2.616 0.082 1.00 0.00 C ATOM 326 CG LEU A 21 12.067 -3.198 -0.080 1.00 0.00 C ATOM 327 CD1 LEU A 21 11.867 -3.719 -1.495 1.00 0.00 C ATOM 328 CD2 LEU A 21 11.826 -4.307 0.934 1.00 0.00 C ATOM 0 H LEU A 21 12.830 -0.214 0.830 1.00 0.00 H new ATOM 0 HA LEU A 21 13.509 -2.700 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.626 -1.862 -0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 21 14.198 -3.409 -0.097 1.00 0.00 H new ATOM 0 HG LEU A 21 11.343 -2.403 0.102 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.862 -4.130 -1.593 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.996 -2.902 -2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.599 -4.499 -1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.821 -4.708 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.557 -5.102 0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.928 -3.906 1.943 1.00 0.00 H new ATOM 340 N PRO A 22 15.788 -0.660 0.824 1.00 0.00 N ATOM 341 CA PRO A 22 17.204 -0.300 0.884 1.00 0.00 C ATOM 342 C PRO A 22 17.518 0.665 2.026 1.00 0.00 C ATOM 343 O PRO A 22 16.580 1.336 2.509 1.00 0.00 O ATOM 344 CB PRO A 22 17.437 0.373 -0.466 1.00 0.00 C ATOM 345 CG PRO A 22 16.138 1.030 -0.785 1.00 0.00 C ATOM 346 CD PRO A 22 15.059 0.199 -0.134 1.00 0.00 C ATOM 347 OXT PRO A 22 18.700 0.752 2.418 1.00 0.00 O ATOM 0 HA PRO A 22 17.842 -1.164 1.070 1.00 0.00 H new ATOM 0 HB2 PRO A 22 18.247 1.100 -0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.712 -0.354 -1.230 1.00 0.00 H new ATOM 0 HG2 PRO A 22 16.119 2.053 -0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 22 15.987 1.085 -1.863 1.00 0.00 H new ATOM 0 HD2 PRO A 22 14.325 0.826 0.372 1.00 0.00 H new ATOM 0 HD3 PRO A 22 14.517 -0.396 -0.869 1.00 0.00 H new TER 355 PRO A 22