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+ 138:sc= 0.0545 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -110:sc= -0.29 (180deg=-1.62!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 159:sc= -2.1! USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -143:sc= -1.93! (180deg=-4.59!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.9 K(o=-1.9,f=-0.35) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= 0.654 (180deg=-0.153) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.315 4.236 1.226 1.00 0.00 N ATOM 2 CA GLY A 1 -17.902 4.180 0.775 1.00 0.00 C ATOM 3 C GLY A 1 -17.262 2.864 1.144 1.00 0.00 C ATOM 4 O GLY A 1 -17.664 2.245 2.125 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.514 5.175 1.627 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.945 4.065 0.416 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.477 3.508 1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.857 4.319 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.341 4.999 1.226 1.00 0.00 H new ATOM 10 N VAL A 2 -16.277 2.437 0.362 1.00 0.00 N ATOM 11 CA VAL A 2 -15.580 1.180 0.618 1.00 0.00 C ATOM 12 C VAL A 2 -14.320 1.090 -0.242 1.00 0.00 C ATOM 13 O VAL A 2 -13.234 0.791 0.253 1.00 0.00 O ATOM 14 CB VAL A 2 -16.494 -0.053 0.383 1.00 0.00 C ATOM 15 CG1 VAL A 2 -17.075 -0.069 -1.026 1.00 0.00 C ATOM 16 CG2 VAL A 2 -15.742 -1.345 0.670 1.00 0.00 C ATOM 0 H VAL A 2 -15.942 2.944 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.294 1.171 1.670 1.00 0.00 H new ATOM 0 HB VAL A 2 -17.329 0.025 1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -17.708 -0.948 -1.149 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -17.669 0.831 -1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -16.264 -0.102 -1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.402 -2.196 0.499 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.878 -1.417 0.010 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.407 -1.348 1.707 1.00 0.00 H new ATOM 26 N LYS A 3 -14.459 1.393 -1.527 1.00 0.00 N ATOM 27 CA LYS A 3 -13.329 1.378 -2.450 1.00 0.00 C ATOM 28 C LYS A 3 -12.502 2.656 -2.305 1.00 0.00 C ATOM 29 O LYS A 3 -12.034 3.229 -3.283 1.00 0.00 O ATOM 30 CB LYS A 3 -13.822 1.213 -3.891 1.00 0.00 C ATOM 31 CG LYS A 3 -14.282 -0.200 -4.221 1.00 0.00 C ATOM 32 CD LYS A 3 -13.101 -1.155 -4.340 1.00 0.00 C ATOM 33 CE LYS A 3 -13.548 -2.573 -4.672 1.00 0.00 C ATOM 34 NZ LYS A 3 -14.171 -3.252 -3.505 1.00 0.00 N ATOM 0 H LYS A 3 -15.347 1.653 -1.956 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.691 0.529 -2.205 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.647 1.904 -4.065 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.021 1.494 -4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.961 -0.554 -3.445 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.842 -0.193 -5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.422 -0.798 -5.114 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.543 -1.160 -3.404 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.260 -2.544 -5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.690 -3.153 -5.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.540 -4.005 -3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.328 -2.561 -2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.082 -3.666 -3.790 1.00 0.00 H new ATOM 48 N SER A 4 -12.332 3.080 -1.064 1.00 0.00 N ATOM 49 CA SER A 4 -11.573 4.272 -0.735 1.00 0.00 C ATOM 50 C SER A 4 -10.910 4.069 0.621 1.00 0.00 C ATOM 51 O SER A 4 -10.646 5.014 1.362 1.00 0.00 O ATOM 52 CB SER A 4 -12.506 5.486 -0.707 1.00 0.00 C ATOM 53 OG SER A 4 -13.648 5.230 0.102 1.00 0.00 O ATOM 0 H SER A 4 -12.720 2.602 -0.251 1.00 0.00 H new ATOM 0 HA SER A 4 -10.804 4.451 -1.487 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.970 6.353 -0.322 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.821 5.731 -1.721 1.00 0.00 H new ATOM 0 HG SER A 4 -14.229 6.019 0.107 1.00 0.00 H new ATOM 59 N SER A 5 -10.661 2.804 0.926 1.00 0.00 N ATOM 60 CA SER A 5 -10.044 2.398 2.180 1.00 0.00 C ATOM 61 C SER A 5 -9.578 0.959 2.046 1.00 0.00 C ATOM 62 O SER A 5 -8.468 0.603 2.433 1.00 0.00 O ATOM 63 CB SER A 5 -11.052 2.534 3.324 1.00 0.00 C ATOM 64 OG SER A 5 -12.291 1.928 2.984 1.00 0.00 O ATOM 0 H SER A 5 -10.883 2.025 0.306 1.00 0.00 H new ATOM 0 HA SER A 5 -9.190 3.037 2.403 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.651 2.069 4.225 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.209 3.588 3.552 1.00 0.00 H new ATOM 0 HG SER A 5 -12.919 2.026 3.730 1.00 0.00 H new ATOM 70 N GLU A 6 -10.457 0.161 1.460 1.00 0.00 N ATOM 71 CA GLU A 6 -10.227 -1.253 1.202 1.00 0.00 C ATOM 72 C GLU A 6 -9.026 -1.463 0.275 1.00 0.00 C ATOM 73 O GLU A 6 -8.435 -2.539 0.234 1.00 0.00 O ATOM 74 CB GLU A 6 -11.498 -1.822 0.566 1.00 0.00 C ATOM 75 CG GLU A 6 -11.369 -3.229 0.008 1.00 0.00 C ATOM 76 CD GLU A 6 -12.363 -3.490 -1.105 1.00 0.00 C ATOM 77 OE1 GLU A 6 -13.578 -3.314 -0.885 1.00 0.00 O ATOM 78 OE2 GLU A 6 -11.936 -3.843 -2.222 1.00 0.00 O ATOM 0 H GLU A 6 -11.371 0.485 1.143 1.00 0.00 H new ATOM 0 HA GLU A 6 -10.001 -1.766 2.137 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.292 -1.816 1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.811 -1.157 -0.239 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.357 -3.379 -0.367 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -11.523 -3.952 0.809 1.00 0.00 H new ATOM 85 N THR A 7 -8.681 -0.433 -0.487 1.00 0.00 N ATOM 86 CA THR A 7 -7.572 -0.528 -1.422 1.00 0.00 C ATOM 87 C THR A 7 -6.476 0.507 -1.141 1.00 0.00 C ATOM 88 O THR A 7 -5.305 0.273 -1.441 1.00 0.00 O ATOM 89 CB THR A 7 -8.084 -0.389 -2.870 1.00 0.00 C ATOM 90 OG1 THR A 7 -7.017 -0.597 -3.803 1.00 0.00 O ATOM 91 CG2 THR A 7 -8.713 0.978 -3.110 1.00 0.00 C ATOM 0 H THR A 7 -9.151 0.472 -0.475 1.00 0.00 H new ATOM 0 HA THR A 7 -7.122 -1.512 -1.289 1.00 0.00 H new ATOM 0 HB THR A 7 -8.849 -1.151 -3.020 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.359 -0.507 -4.717 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.063 1.042 -4.140 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.555 1.115 -2.432 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.971 1.756 -2.930 1.00 0.00 H new ATOM 99 N THR A 8 -6.850 1.650 -0.570 1.00 0.00 N ATOM 100 CA THR A 8 -5.887 2.706 -0.274 1.00 0.00 C ATOM 101 C THR A 8 -4.798 2.239 0.690 1.00 0.00 C ATOM 102 O THR A 8 -3.657 2.700 0.615 1.00 0.00 O ATOM 103 CB THR A 8 -6.583 3.956 0.294 1.00 0.00 C ATOM 104 OG1 THR A 8 -7.526 3.572 1.295 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.290 4.730 -0.808 1.00 0.00 C ATOM 0 H THR A 8 -7.810 1.867 -0.304 1.00 0.00 H new ATOM 0 HA THR A 8 -5.413 2.964 -1.221 1.00 0.00 H new ATOM 0 HB THR A 8 -5.824 4.601 0.737 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.715 4.337 1.877 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.774 5.609 -0.382 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.562 5.044 -1.557 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.041 4.093 -1.276 1.00 0.00 H new ATOM 113 N LEU A 9 -5.145 1.323 1.587 1.00 0.00 N ATOM 114 CA LEU A 9 -4.177 0.805 2.548 1.00 0.00 C ATOM 115 C LEU A 9 -3.057 0.056 1.821 1.00 0.00 C ATOM 116 O LEU A 9 -1.888 0.149 2.189 1.00 0.00 O ATOM 117 CB LEU A 9 -4.858 -0.057 3.651 1.00 0.00 C ATOM 118 CG LEU A 9 -5.371 -1.475 3.299 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.180 -1.488 2.020 1.00 0.00 C ATOM 120 CD2 LEU A 9 -4.234 -2.484 3.225 1.00 0.00 C ATOM 0 H LEU A 9 -6.081 0.926 1.669 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.724 1.649 3.069 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.147 -0.161 4.471 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.705 0.512 4.034 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.034 -1.773 4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.518 -2.503 1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.044 -0.833 2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.561 -1.137 1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.635 -3.466 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.524 -2.176 2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.727 -2.533 4.189 1.00 0.00 H new ATOM 132 N THR A 10 -3.423 -0.657 0.766 1.00 0.00 N ATOM 133 CA THR A 10 -2.463 -1.395 -0.031 1.00 0.00 C ATOM 134 C THR A 10 -1.659 -0.435 -0.903 1.00 0.00 C ATOM 135 O THR A 10 -0.527 -0.725 -1.298 1.00 0.00 O ATOM 136 CB THR A 10 -3.175 -2.431 -0.924 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.116 -3.176 -0.139 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.178 -3.390 -1.560 1.00 0.00 C ATOM 0 H THR A 10 -4.387 -0.738 0.443 1.00 0.00 H new ATOM 0 HA THR A 10 -1.790 -1.921 0.646 1.00 0.00 H new ATOM 0 HB THR A 10 -3.692 -1.895 -1.720 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.569 -3.833 -0.708 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.711 -4.108 -2.183 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.474 -2.828 -2.174 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.635 -3.921 -0.778 1.00 0.00 H new ATOM 146 N MET A 11 -2.255 0.718 -1.187 1.00 0.00 N ATOM 147 CA MET A 11 -1.620 1.735 -2.003 1.00 0.00 C ATOM 148 C MET A 11 -0.464 2.365 -1.253 1.00 0.00 C ATOM 149 O MET A 11 0.638 2.492 -1.786 1.00 0.00 O ATOM 150 CB MET A 11 -2.639 2.804 -2.406 1.00 0.00 C ATOM 151 CG MET A 11 -2.085 3.893 -3.320 1.00 0.00 C ATOM 152 SD MET A 11 -1.966 3.388 -5.052 1.00 0.00 S ATOM 153 CE MET A 11 -0.551 2.289 -5.025 1.00 0.00 C ATOM 0 H MET A 11 -3.187 0.969 -0.858 1.00 0.00 H new ATOM 0 HA MET A 11 -1.232 1.265 -2.907 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.477 2.319 -2.906 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.033 3.271 -1.503 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.722 4.774 -3.250 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.096 4.185 -2.966 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.027 2.418 -5.940 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.075 2.523 -4.164 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.893 1.257 -4.955 1.00 0.00 H new ATOM 163 N PHE A 12 -0.710 2.740 -0.005 1.00 0.00 N ATOM 164 CA PHE A 12 0.330 3.340 0.806 1.00 0.00 C ATOM 165 C PHE A 12 1.373 2.287 1.144 1.00 0.00 C ATOM 166 O PHE A 12 2.556 2.588 1.300 1.00 0.00 O ATOM 167 CB PHE A 12 -0.250 4.020 2.069 1.00 0.00 C ATOM 168 CG PHE A 12 -0.649 3.118 3.224 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.275 2.299 3.860 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.952 3.126 3.695 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.090 1.502 4.924 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.322 2.334 4.768 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.392 1.519 5.380 1.00 0.00 C ATOM 0 H PHE A 12 -1.612 2.639 0.460 1.00 0.00 H new ATOM 0 HA PHE A 12 0.814 4.134 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.488 4.733 2.437 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.127 4.594 1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.298 2.286 3.515 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.688 3.758 3.219 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.642 0.866 5.400 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.340 2.354 5.127 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.682 0.896 6.213 1.00 0.00 H new ATOM 183 N LEU A 13 0.910 1.046 1.252 1.00 0.00 N ATOM 184 CA LEU A 13 1.776 -0.072 1.572 1.00 0.00 C ATOM 185 C LEU A 13 2.840 -0.241 0.501 1.00 0.00 C ATOM 186 O LEU A 13 3.997 -0.504 0.807 1.00 0.00 O ATOM 187 CB LEU A 13 0.956 -1.358 1.712 1.00 0.00 C ATOM 188 CG LEU A 13 1.740 -2.589 2.171 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.262 -2.396 3.587 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.869 -3.834 2.086 1.00 0.00 C ATOM 0 H LEU A 13 -0.069 0.793 1.120 1.00 0.00 H new ATOM 0 HA LEU A 13 2.268 0.133 2.523 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.148 -1.178 2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.493 -1.580 0.750 1.00 0.00 H new ATOM 0 HG LEU A 13 2.595 -2.720 1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.817 -3.283 3.894 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.920 -1.528 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.424 -2.239 4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.441 -4.701 2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.005 -3.711 2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.546 -3.983 1.056 1.00 0.00 H new ATOM 202 N LYS A 14 2.448 -0.077 -0.758 1.00 0.00 N ATOM 203 CA LYS A 14 3.390 -0.204 -1.861 1.00 0.00 C ATOM 204 C LYS A 14 4.506 0.824 -1.727 1.00 0.00 C ATOM 205 O LYS A 14 5.680 0.495 -1.866 1.00 0.00 O ATOM 206 CB LYS A 14 2.680 -0.035 -3.209 1.00 0.00 C ATOM 207 CG LYS A 14 1.625 -1.097 -3.511 1.00 0.00 C ATOM 208 CD LYS A 14 2.226 -2.489 -3.678 1.00 0.00 C ATOM 209 CE LYS A 14 2.451 -3.183 -2.341 1.00 0.00 C ATOM 210 NZ LYS A 14 3.050 -4.535 -2.510 1.00 0.00 N ATOM 0 H LYS A 14 1.492 0.142 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 14 3.823 -1.204 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.206 0.946 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.427 -0.049 -4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.892 -1.116 -2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.090 -0.824 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.564 -3.097 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.174 -2.412 -4.210 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.106 -2.571 -1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.501 -3.270 -1.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.187 -4.973 -1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.414 -5.128 -3.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.968 -4.450 -2.991 1.00 0.00 H new ATOM 224 N GLU A 15 4.120 2.060 -1.445 1.00 0.00 N ATOM 225 CA GLU A 15 5.070 3.153 -1.284 1.00 0.00 C ATOM 226 C GLU A 15 6.008 2.907 -0.103 1.00 0.00 C ATOM 227 O GLU A 15 7.230 2.990 -0.239 1.00 0.00 O ATOM 228 CB GLU A 15 4.306 4.468 -1.090 1.00 0.00 C ATOM 229 CG GLU A 15 4.612 5.520 -2.144 1.00 0.00 C ATOM 230 CD GLU A 15 5.951 6.199 -1.927 1.00 0.00 C ATOM 231 OE1 GLU A 15 6.567 5.995 -0.859 1.00 0.00 O ATOM 232 OE2 GLU A 15 6.395 6.957 -2.819 1.00 0.00 O ATOM 0 H GLU A 15 3.145 2.333 -1.322 1.00 0.00 H new ATOM 0 HA GLU A 15 5.682 3.214 -2.184 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.236 4.260 -1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.544 4.873 -0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.602 5.054 -3.129 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.823 6.272 -2.139 1.00 0.00 H new ATOM 239 N MET A 16 5.430 2.605 1.053 1.00 0.00 N ATOM 240 CA MET A 16 6.211 2.360 2.264 1.00 0.00 C ATOM 241 C MET A 16 7.159 1.178 2.104 1.00 0.00 C ATOM 242 O MET A 16 8.324 1.252 2.496 1.00 0.00 O ATOM 243 CB MET A 16 5.287 2.126 3.461 1.00 0.00 C ATOM 244 CG MET A 16 4.489 3.354 3.864 1.00 0.00 C ATOM 245 SD MET A 16 3.455 3.067 5.313 1.00 0.00 S ATOM 246 CE MET A 16 2.694 4.677 5.505 1.00 0.00 C ATOM 0 H MET A 16 4.421 2.523 1.180 1.00 0.00 H new ATOM 0 HA MET A 16 6.815 3.250 2.441 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.597 1.317 3.223 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.884 1.796 4.311 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.174 4.176 4.069 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.860 3.664 3.029 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.023 4.662 6.364 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.468 5.429 5.662 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.128 4.921 4.606 1.00 0.00 H new ATOM 256 N GLN A 17 6.659 0.092 1.536 1.00 0.00 N ATOM 257 CA GLN A 17 7.465 -1.106 1.338 1.00 0.00 C ATOM 258 C GLN A 17 8.623 -0.858 0.378 1.00 0.00 C ATOM 259 O GLN A 17 9.694 -1.430 0.543 1.00 0.00 O ATOM 260 CB GLN A 17 6.596 -2.264 0.845 1.00 0.00 C ATOM 261 CG GLN A 17 5.637 -2.790 1.907 1.00 0.00 C ATOM 262 CD GLN A 17 6.317 -3.635 2.973 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.661 -4.147 3.876 1.00 0.00 O ATOM 264 NE2 GLN A 17 7.631 -3.795 2.879 1.00 0.00 N ATOM 0 H GLN A 17 5.698 0.014 1.203 1.00 0.00 H new ATOM 0 HA GLN A 17 7.893 -1.375 2.304 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.023 -1.936 -0.022 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.241 -3.077 0.512 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.140 -1.947 2.386 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.862 -3.384 1.423 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.145 -3.355 2.116 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.127 -4.358 3.570 1.00 0.00 H new ATOM 273 N LEU A 18 8.410 -0.004 -0.616 1.00 0.00 N ATOM 274 CA LEU A 18 9.459 0.311 -1.581 1.00 0.00 C ATOM 275 C LEU A 18 10.532 1.185 -0.940 1.00 0.00 C ATOM 276 O LEU A 18 11.724 1.008 -1.190 1.00 0.00 O ATOM 277 CB LEU A 18 8.880 1.010 -2.813 1.00 0.00 C ATOM 278 CG LEU A 18 8.019 0.128 -3.720 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.476 0.938 -4.888 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.819 -1.064 -4.224 1.00 0.00 C ATOM 0 H LEU A 18 7.527 0.481 -0.775 1.00 0.00 H new ATOM 0 HA LEU A 18 9.913 -0.628 -1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.280 1.857 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.703 1.414 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 18 7.177 -0.246 -3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.866 0.296 -5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.867 1.759 -4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.306 1.340 -5.469 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.189 -1.679 -4.867 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.681 -0.711 -4.790 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.161 -1.658 -3.376 1.00 0.00 H new ATOM 292 N LYS A 19 10.101 2.133 -0.118 1.00 0.00 N ATOM 293 CA LYS A 19 11.023 3.041 0.557 1.00 0.00 C ATOM 294 C LYS A 19 11.811 2.314 1.643 1.00 0.00 C ATOM 295 O LYS A 19 12.985 2.599 1.859 1.00 0.00 O ATOM 296 CB LYS A 19 10.262 4.224 1.159 1.00 0.00 C ATOM 297 CG LYS A 19 9.545 5.070 0.119 1.00 0.00 C ATOM 298 CD LYS A 19 10.522 5.746 -0.829 1.00 0.00 C ATOM 299 CE LYS A 19 9.807 6.362 -2.022 1.00 0.00 C ATOM 300 NZ LYS A 19 8.704 7.266 -1.607 1.00 0.00 N ATOM 0 H LYS A 19 9.117 2.294 0.098 1.00 0.00 H new ATOM 0 HA LYS A 19 11.729 3.416 -0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.533 3.850 1.878 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.960 4.853 1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.860 4.442 -0.451 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.941 5.827 0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.073 6.520 -0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.254 5.018 -1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.524 6.919 -2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.407 5.569 -2.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.139 7.529 -2.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.097 6.779 -0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.102 8.123 -1.174 1.00 0.00 H new ATOM 314 N GLY A 20 11.158 1.374 2.313 1.00 0.00 N ATOM 315 CA GLY A 20 11.809 0.615 3.363 1.00 0.00 C ATOM 316 C GLY A 20 12.207 -0.763 2.891 1.00 0.00 C ATOM 317 O GLY A 20 12.175 -1.727 3.656 1.00 0.00 O ATOM 0 H GLY A 20 10.184 1.122 2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.694 1.152 3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.139 0.527 4.218 1.00 0.00 H new ATOM 321 N LEU A 21 12.564 -0.849 1.622 1.00 0.00 N ATOM 322 CA LEU A 21 12.971 -2.111 1.016 1.00 0.00 C ATOM 323 C LEU A 21 14.466 -2.397 1.240 1.00 0.00 C ATOM 324 O LEU A 21 14.819 -3.487 1.690 1.00 0.00 O ATOM 325 CB LEU A 21 12.647 -2.117 -0.484 1.00 0.00 C ATOM 326 CG LEU A 21 12.931 -3.432 -1.213 1.00 0.00 C ATOM 327 CD1 LEU A 21 12.061 -4.551 -0.660 1.00 0.00 C ATOM 328 CD2 LEU A 21 12.706 -3.269 -2.708 1.00 0.00 C ATOM 0 H LEU A 21 12.581 -0.054 0.983 1.00 0.00 H new ATOM 0 HA LEU A 21 12.406 -2.905 1.505 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.593 -1.871 -0.611 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.220 -1.324 -0.965 1.00 0.00 H new ATOM 0 HG LEU A 21 13.975 -3.698 -1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.278 -5.477 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.271 -4.684 0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.010 -4.294 -0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.912 -4.213 -3.212 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.671 -2.979 -2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.373 -2.498 -3.094 1.00 0.00 H new ATOM 340 N PRO A 22 15.374 -1.441 0.921 1.00 0.00 N ATOM 341 CA PRO A 22 16.815 -1.634 1.096 1.00 0.00 C ATOM 342 C PRO A 22 17.260 -1.418 2.541 1.00 0.00 C ATOM 343 O PRO A 22 16.703 -0.516 3.204 1.00 0.00 O ATOM 344 CB PRO A 22 17.446 -0.568 0.181 1.00 0.00 C ATOM 345 CG PRO A 22 16.307 0.137 -0.487 1.00 0.00 C ATOM 346 CD PRO A 22 15.098 -0.112 0.365 1.00 0.00 C ATOM 347 OXT PRO A 22 18.174 -2.141 2.992 1.00 0.00 O ATOM 0 HA PRO A 22 17.114 -2.653 0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 22 18.052 0.131 0.758 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.105 -1.028 -0.556 1.00 0.00 H new ATOM 0 HG2 PRO A 22 16.508 1.205 -0.574 1.00 0.00 H new ATOM 0 HG3 PRO A 22 16.155 -0.242 -1.498 1.00 0.00 H new ATOM 0 HD2 PRO A 22 14.989 0.641 1.146 1.00 0.00 H new ATOM 0 HD3 PRO A 22 14.179 -0.099 -0.220 1.00 0.00 H new TER 355 PRO A 22