USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=11 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+ -137:sc= 0.77 (180deg=-2.27!) USER MOD Single : A 3 LYS NZ :NH3+ -128:sc= 1.1 (180deg=-0.785!) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0927 USER MOD Single : A 5 SER OG : rot 171:sc= -2.23! USER MOD Single : A 7 THR OG1 : rot -23:sc= 0.576 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 78:sc= 1.28 USER MOD Single : A 11 MET CE :methyl 158:sc= -0.163 (180deg=-0.746) USER MOD Single : A 14 LYS NZ :NH3+ 142:sc= 1.07 (180deg=-0.634) USER MOD Single : A 16 MET CE :methyl 137:sc= -0.321 (180deg=-1.15) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -139:sc= 1.11 (180deg=-1.06) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.619 -4.351 3.190 1.00 0.00 N ATOM 2 CA GLY A 1 -13.011 -3.860 3.342 1.00 0.00 C ATOM 3 C GLY A 1 -13.691 -3.689 2.003 1.00 0.00 C ATOM 4 O GLY A 1 -13.378 -4.410 1.060 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.432 -5.090 3.898 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.492 -4.745 2.236 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.956 -3.562 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.580 -4.561 3.953 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.005 -2.908 3.872 1.00 0.00 H new ATOM 10 N VAL A 2 -14.602 -2.729 1.907 1.00 0.00 N ATOM 11 CA VAL A 2 -15.315 -2.470 0.662 1.00 0.00 C ATOM 12 C VAL A 2 -14.555 -1.437 -0.182 1.00 0.00 C ATOM 13 O VAL A 2 -15.071 -0.376 -0.530 1.00 0.00 O ATOM 14 CB VAL A 2 -16.781 -2.033 0.942 1.00 0.00 C ATOM 15 CG1 VAL A 2 -16.841 -0.754 1.768 1.00 0.00 C ATOM 16 CG2 VAL A 2 -17.576 -1.893 -0.352 1.00 0.00 C ATOM 0 H VAL A 2 -14.865 -2.115 2.678 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.364 -3.394 0.086 1.00 0.00 H new ATOM 0 HB VAL A 2 -17.245 -2.823 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -17.882 -0.482 1.942 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.343 -0.915 2.724 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -16.341 0.051 1.229 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -18.596 -1.586 -0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -17.107 -1.142 -0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -17.594 -2.850 -0.873 1.00 0.00 H new ATOM 26 N LYS A 3 -13.300 -1.777 -0.487 1.00 0.00 N ATOM 27 CA LYS A 3 -12.395 -0.930 -1.276 1.00 0.00 C ATOM 28 C LYS A 3 -11.943 0.297 -0.480 1.00 0.00 C ATOM 29 O LYS A 3 -10.744 0.569 -0.370 1.00 0.00 O ATOM 30 CB LYS A 3 -13.042 -0.516 -2.605 1.00 0.00 C ATOM 31 CG LYS A 3 -12.126 -0.717 -3.800 1.00 0.00 C ATOM 32 CD LYS A 3 -11.604 -2.144 -3.848 1.00 0.00 C ATOM 33 CE LYS A 3 -10.503 -2.309 -4.880 1.00 0.00 C ATOM 34 NZ LYS A 3 -9.764 -3.587 -4.693 1.00 0.00 N ATOM 0 H LYS A 3 -12.877 -2.657 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.508 -1.521 -1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.955 -1.093 -2.753 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.333 0.533 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.666 -0.492 -4.720 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.289 -0.021 -3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.226 -2.426 -2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.424 -2.823 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.934 -2.280 -5.881 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.808 -1.472 -4.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.743 -3.394 -4.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.070 -4.039 -3.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.961 -4.222 -5.492 1.00 0.00 H new ATOM 48 N SER A 4 -12.899 1.008 0.102 1.00 0.00 N ATOM 49 CA SER A 4 -12.630 2.193 0.918 1.00 0.00 C ATOM 50 C SER A 4 -11.992 1.814 2.259 1.00 0.00 C ATOM 51 O SER A 4 -11.948 2.609 3.194 1.00 0.00 O ATOM 52 CB SER A 4 -13.944 2.933 1.159 1.00 0.00 C ATOM 53 OG SER A 4 -14.942 2.042 1.633 1.00 0.00 O ATOM 0 H SER A 4 -13.890 0.781 0.023 1.00 0.00 H new ATOM 0 HA SER A 4 -11.927 2.834 0.386 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.789 3.732 1.884 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.278 3.402 0.233 1.00 0.00 H new ATOM 0 HG SER A 4 -15.776 2.535 1.783 1.00 0.00 H new ATOM 59 N SER A 5 -11.499 0.591 2.328 1.00 0.00 N ATOM 60 CA SER A 5 -10.864 0.061 3.517 1.00 0.00 C ATOM 61 C SER A 5 -10.031 -1.140 3.118 1.00 0.00 C ATOM 62 O SER A 5 -10.056 -2.194 3.756 1.00 0.00 O ATOM 63 CB SER A 5 -11.925 -0.323 4.543 1.00 0.00 C ATOM 64 OG SER A 5 -13.079 -0.856 3.905 1.00 0.00 O ATOM 0 H SER A 5 -11.529 -0.068 1.550 1.00 0.00 H new ATOM 0 HA SER A 5 -10.218 0.812 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.516 -1.058 5.237 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.201 0.552 5.131 1.00 0.00 H new ATOM 0 HG SER A 5 -13.684 -1.228 4.580 1.00 0.00 H new ATOM 70 N GLU A 6 -9.322 -0.963 2.020 1.00 0.00 N ATOM 71 CA GLU A 6 -8.484 -2.003 1.453 1.00 0.00 C ATOM 72 C GLU A 6 -7.514 -1.390 0.450 1.00 0.00 C ATOM 73 O GLU A 6 -6.321 -1.683 0.460 1.00 0.00 O ATOM 74 CB GLU A 6 -9.378 -3.066 0.797 1.00 0.00 C ATOM 75 CG GLU A 6 -8.666 -3.983 -0.187 1.00 0.00 C ATOM 76 CD GLU A 6 -9.070 -3.713 -1.624 1.00 0.00 C ATOM 77 OE1 GLU A 6 -8.833 -2.592 -2.116 1.00 0.00 O ATOM 78 OE2 GLU A 6 -9.647 -4.611 -2.266 1.00 0.00 O ATOM 0 H GLU A 6 -9.311 -0.090 1.493 1.00 0.00 H new ATOM 0 HA GLU A 6 -7.895 -2.483 2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -9.827 -3.676 1.581 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.194 -2.563 0.278 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.588 -3.855 -0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.888 -5.021 0.061 1.00 0.00 H new ATOM 85 N THR A 7 -8.032 -0.531 -0.408 1.00 0.00 N ATOM 86 CA THR A 7 -7.214 0.122 -1.410 1.00 0.00 C ATOM 87 C THR A 7 -6.277 1.138 -0.764 1.00 0.00 C ATOM 88 O THR A 7 -5.120 1.266 -1.153 1.00 0.00 O ATOM 89 CB THR A 7 -8.098 0.816 -2.460 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.071 -0.113 -2.949 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.268 1.343 -3.620 1.00 0.00 C ATOM 0 H THR A 7 -9.018 -0.270 -0.430 1.00 0.00 H new ATOM 0 HA THR A 7 -6.613 -0.641 -1.905 1.00 0.00 H new ATOM 0 HB THR A 7 -8.594 1.663 -1.986 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.748 -1.028 -2.811 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.922 1.828 -4.345 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.540 2.064 -3.248 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.746 0.515 -4.099 1.00 0.00 H new ATOM 99 N THR A 8 -6.788 1.848 0.232 1.00 0.00 N ATOM 100 CA THR A 8 -6.009 2.854 0.941 1.00 0.00 C ATOM 101 C THR A 8 -4.795 2.238 1.640 1.00 0.00 C ATOM 102 O THR A 8 -3.696 2.793 1.600 1.00 0.00 O ATOM 103 CB THR A 8 -6.886 3.625 1.959 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.082 4.516 2.738 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.636 2.673 2.883 1.00 0.00 C ATOM 0 H THR A 8 -7.745 1.745 0.569 1.00 0.00 H new ATOM 0 HA THR A 8 -5.644 3.561 0.196 1.00 0.00 H new ATOM 0 HB THR A 8 -7.618 4.200 1.391 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.650 4.997 3.375 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.241 3.248 3.584 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.283 2.026 2.291 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.921 2.064 3.436 1.00 0.00 H new ATOM 113 N LEU A 9 -4.986 1.083 2.267 1.00 0.00 N ATOM 114 CA LEU A 9 -3.892 0.413 2.958 1.00 0.00 C ATOM 115 C LEU A 9 -2.885 -0.144 1.955 1.00 0.00 C ATOM 116 O LEU A 9 -1.679 -0.043 2.152 1.00 0.00 O ATOM 117 CB LEU A 9 -4.416 -0.670 3.920 1.00 0.00 C ATOM 118 CG LEU A 9 -5.323 -1.750 3.320 1.00 0.00 C ATOM 119 CD1 LEU A 9 -4.507 -2.936 2.825 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.350 -2.203 4.347 1.00 0.00 C ATOM 0 H LEU A 9 -5.880 0.595 2.311 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.371 1.148 3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.557 -1.163 4.376 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.963 -0.175 4.723 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.845 -1.321 2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.175 -3.687 2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.808 -2.602 2.058 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.953 -3.369 3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.988 -2.970 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.838 -2.611 5.218 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.961 -1.353 4.650 1.00 0.00 H new ATOM 132 N THR A 10 -3.387 -0.700 0.863 1.00 0.00 N ATOM 133 CA THR A 10 -2.527 -1.238 -0.178 1.00 0.00 C ATOM 134 C THR A 10 -1.758 -0.104 -0.857 1.00 0.00 C ATOM 135 O THR A 10 -0.662 -0.295 -1.387 1.00 0.00 O ATOM 136 CB THR A 10 -3.350 -2.017 -1.226 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.161 -2.998 -0.566 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.446 -2.709 -2.237 1.00 0.00 C ATOM 0 H THR A 10 -4.386 -0.790 0.675 1.00 0.00 H new ATOM 0 HA THR A 10 -1.821 -1.928 0.284 1.00 0.00 H new ATOM 0 HB THR A 10 -3.980 -1.305 -1.760 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.942 -2.562 -0.167 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.056 -3.249 -2.961 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.842 -1.964 -2.755 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.792 -3.410 -1.720 1.00 0.00 H new ATOM 146 N MET A 11 -2.343 1.087 -0.819 1.00 0.00 N ATOM 147 CA MET A 11 -1.739 2.264 -1.413 1.00 0.00 C ATOM 148 C MET A 11 -0.507 2.679 -0.638 1.00 0.00 C ATOM 149 O MET A 11 0.513 3.027 -1.217 1.00 0.00 O ATOM 150 CB MET A 11 -2.749 3.413 -1.463 1.00 0.00 C ATOM 151 CG MET A 11 -2.200 4.691 -2.075 1.00 0.00 C ATOM 152 SD MET A 11 -3.397 6.037 -2.056 1.00 0.00 S ATOM 153 CE MET A 11 -3.617 6.269 -0.293 1.00 0.00 C ATOM 0 H MET A 11 -3.246 1.260 -0.377 1.00 0.00 H new ATOM 0 HA MET A 11 -1.438 2.020 -2.432 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.620 3.093 -2.035 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.093 3.625 -0.451 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.307 4.996 -1.530 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.895 4.495 -3.103 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.996 7.273 -0.103 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.329 5.535 0.085 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.660 6.141 0.213 1.00 0.00 H new ATOM 163 N PHE A 12 -0.588 2.629 0.668 1.00 0.00 N ATOM 164 CA PHE A 12 0.552 2.994 1.471 1.00 0.00 C ATOM 165 C PHE A 12 1.599 1.889 1.371 1.00 0.00 C ATOM 166 O PHE A 12 2.803 2.144 1.400 1.00 0.00 O ATOM 167 CB PHE A 12 0.126 3.296 2.924 1.00 0.00 C ATOM 168 CG PHE A 12 0.097 2.129 3.886 1.00 0.00 C ATOM 169 CD1 PHE A 12 1.252 1.433 4.195 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.081 1.766 4.513 1.00 0.00 C ATOM 171 CE1 PHE A 12 1.232 0.389 5.100 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.109 0.728 5.425 1.00 0.00 C ATOM 173 CZ PHE A 12 0.049 0.038 5.719 1.00 0.00 C ATOM 0 H PHE A 12 -1.416 2.344 1.191 1.00 0.00 H new ATOM 0 HA PHE A 12 1.000 3.914 1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.803 4.050 3.326 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.869 3.741 2.900 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.183 1.710 3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.992 2.301 4.287 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.140 -0.151 5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.037 0.457 5.907 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.030 -0.774 6.431 1.00 0.00 H new ATOM 183 N LEU A 13 1.115 0.657 1.249 1.00 0.00 N ATOM 184 CA LEU A 13 1.979 -0.508 1.147 1.00 0.00 C ATOM 185 C LEU A 13 2.859 -0.465 -0.098 1.00 0.00 C ATOM 186 O LEU A 13 4.062 -0.712 -0.012 1.00 0.00 O ATOM 187 CB LEU A 13 1.138 -1.788 1.141 1.00 0.00 C ATOM 188 CG LEU A 13 0.566 -2.206 2.496 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.423 -3.348 2.327 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.688 -2.615 3.439 1.00 0.00 C ATOM 0 H LEU A 13 0.119 0.441 1.218 1.00 0.00 H new ATOM 0 HA LEU A 13 2.636 -0.501 2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.312 -1.656 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.752 -2.603 0.758 1.00 0.00 H new ATOM 0 HG LEU A 13 0.040 -1.354 2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.820 -3.633 3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.241 -3.028 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.082 -4.203 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.266 -2.910 4.400 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.236 -3.454 3.010 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.367 -1.774 3.583 1.00 0.00 H new ATOM 202 N LYS A 14 2.262 -0.166 -1.252 1.00 0.00 N ATOM 203 CA LYS A 14 3.012 -0.127 -2.509 1.00 0.00 C ATOM 204 C LYS A 14 4.166 0.874 -2.472 1.00 0.00 C ATOM 205 O LYS A 14 5.149 0.717 -3.192 1.00 0.00 O ATOM 206 CB LYS A 14 2.083 0.138 -3.715 1.00 0.00 C ATOM 207 CG LYS A 14 1.208 1.388 -3.626 1.00 0.00 C ATOM 208 CD LYS A 14 1.969 2.674 -3.935 1.00 0.00 C ATOM 209 CE LYS A 14 1.041 3.882 -3.910 1.00 0.00 C ATOM 210 NZ LYS A 14 1.779 5.163 -3.739 1.00 0.00 N ATOM 0 H LYS A 14 1.270 0.051 -1.343 1.00 0.00 H new ATOM 0 HA LYS A 14 3.454 -1.115 -2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.698 0.212 -4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.433 -0.727 -3.845 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.374 1.291 -4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.783 1.456 -2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.768 2.811 -3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.441 2.594 -4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.469 3.917 -4.837 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.323 3.768 -3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.334 5.901 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.752 5.448 -2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.767 5.037 -4.037 1.00 0.00 H new ATOM 224 N GLU A 15 4.053 1.904 -1.647 1.00 0.00 N ATOM 225 CA GLU A 15 5.109 2.900 -1.568 1.00 0.00 C ATOM 226 C GLU A 15 6.050 2.661 -0.395 1.00 0.00 C ATOM 227 O GLU A 15 7.250 2.882 -0.519 1.00 0.00 O ATOM 228 CB GLU A 15 4.534 4.311 -1.523 1.00 0.00 C ATOM 229 CG GLU A 15 3.389 4.496 -0.552 1.00 0.00 C ATOM 230 CD GLU A 15 2.833 5.895 -0.621 1.00 0.00 C ATOM 231 OE1 GLU A 15 3.479 6.813 -0.079 1.00 0.00 O ATOM 232 OE2 GLU A 15 1.788 6.083 -1.275 1.00 0.00 O ATOM 0 H GLU A 15 3.256 2.070 -1.033 1.00 0.00 H new ATOM 0 HA GLU A 15 5.701 2.798 -2.477 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.332 5.006 -1.260 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.193 4.582 -2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.600 3.778 -0.775 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.732 4.288 0.462 1.00 0.00 H new ATOM 239 N MET A 16 5.524 2.220 0.739 1.00 0.00 N ATOM 240 CA MET A 16 6.366 1.975 1.908 1.00 0.00 C ATOM 241 C MET A 16 7.440 0.938 1.610 1.00 0.00 C ATOM 242 O MET A 16 8.557 1.035 2.112 1.00 0.00 O ATOM 243 CB MET A 16 5.541 1.543 3.122 1.00 0.00 C ATOM 244 CG MET A 16 4.862 2.704 3.833 1.00 0.00 C ATOM 245 SD MET A 16 4.216 2.251 5.454 1.00 0.00 S ATOM 246 CE MET A 16 5.717 1.760 6.302 1.00 0.00 C ATOM 0 H MET A 16 4.532 2.026 0.877 1.00 0.00 H new ATOM 0 HA MET A 16 6.853 2.920 2.148 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.782 0.829 2.801 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.190 1.024 3.827 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.575 3.521 3.947 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.046 3.076 3.213 1.00 0.00 H new ATOM 0 HE1 MET A 16 5.714 2.167 7.313 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.769 0.672 6.349 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.582 2.141 5.760 1.00 0.00 H new ATOM 256 N GLN A 17 7.103 -0.048 0.788 1.00 0.00 N ATOM 257 CA GLN A 17 8.052 -1.093 0.428 1.00 0.00 C ATOM 258 C GLN A 17 9.238 -0.519 -0.346 1.00 0.00 C ATOM 259 O GLN A 17 10.387 -0.839 -0.059 1.00 0.00 O ATOM 260 CB GLN A 17 7.366 -2.190 -0.386 1.00 0.00 C ATOM 261 CG GLN A 17 6.223 -2.867 0.354 1.00 0.00 C ATOM 262 CD GLN A 17 5.631 -4.026 -0.421 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.130 -3.858 -1.529 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.682 -5.215 0.159 1.00 0.00 N ATOM 0 H GLN A 17 6.183 -0.146 0.359 1.00 0.00 H new ATOM 0 HA GLN A 17 8.430 -1.531 1.352 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.985 -1.760 -1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.105 -2.942 -0.664 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.582 -3.226 1.319 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.442 -2.134 0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.107 -5.315 1.081 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.297 -6.031 -0.316 1.00 0.00 H new ATOM 273 N LEU A 18 8.964 0.336 -1.319 1.00 0.00 N ATOM 274 CA LEU A 18 10.036 0.940 -2.105 1.00 0.00 C ATOM 275 C LEU A 18 10.796 1.974 -1.273 1.00 0.00 C ATOM 276 O LEU A 18 11.961 2.263 -1.539 1.00 0.00 O ATOM 277 CB LEU A 18 9.497 1.548 -3.415 1.00 0.00 C ATOM 278 CG LEU A 18 8.444 2.655 -3.283 1.00 0.00 C ATOM 279 CD1 LEU A 18 9.097 4.019 -3.107 1.00 0.00 C ATOM 280 CD2 LEU A 18 7.528 2.660 -4.496 1.00 0.00 C ATOM 0 H LEU A 18 8.023 0.626 -1.583 1.00 0.00 H new ATOM 0 HA LEU A 18 10.738 0.154 -2.383 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.341 1.948 -3.976 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.070 0.743 -4.013 1.00 0.00 H new ATOM 0 HG LEU A 18 7.850 2.450 -2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.325 4.783 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.711 4.015 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.723 4.237 -3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.786 3.451 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.117 2.835 -5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.023 1.697 -4.575 1.00 0.00 H new ATOM 292 N LYS A 19 10.122 2.525 -0.267 1.00 0.00 N ATOM 293 CA LYS A 19 10.725 3.525 0.608 1.00 0.00 C ATOM 294 C LYS A 19 11.717 2.899 1.587 1.00 0.00 C ATOM 295 O LYS A 19 12.738 3.507 1.906 1.00 0.00 O ATOM 296 CB LYS A 19 9.643 4.289 1.381 1.00 0.00 C ATOM 297 CG LYS A 19 8.832 5.246 0.519 1.00 0.00 C ATOM 298 CD LYS A 19 7.682 5.870 1.297 1.00 0.00 C ATOM 299 CE LYS A 19 6.850 6.791 0.415 1.00 0.00 C ATOM 300 NZ LYS A 19 5.682 7.360 1.143 1.00 0.00 N ATOM 0 H LYS A 19 9.155 2.295 -0.038 1.00 0.00 H new ATOM 0 HA LYS A 19 11.272 4.221 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.967 3.572 1.846 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.114 4.851 2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.483 6.033 0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.438 4.712 -0.346 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.047 5.083 1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.076 6.432 2.143 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.477 7.603 0.046 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.499 6.238 -0.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.850 7.360 0.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.483 6.783 1.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.896 8.335 1.434 1.00 0.00 H new ATOM 314 N GLY A 20 11.416 1.699 2.079 1.00 0.00 N ATOM 315 CA GLY A 20 12.311 1.062 3.028 1.00 0.00 C ATOM 316 C GLY A 20 11.882 -0.339 3.413 1.00 0.00 C ATOM 317 O GLY A 20 11.556 -0.596 4.570 1.00 0.00 O ATOM 0 H GLY A 20 10.581 1.164 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.313 1.023 2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.372 1.675 3.927 1.00 0.00 H new ATOM 321 N LEU A 21 11.882 -1.244 2.443 1.00 0.00 N ATOM 322 CA LEU A 21 11.502 -2.633 2.691 1.00 0.00 C ATOM 323 C LEU A 21 12.638 -3.407 3.383 1.00 0.00 C ATOM 324 O LEU A 21 12.411 -4.026 4.422 1.00 0.00 O ATOM 325 CB LEU A 21 11.104 -3.333 1.386 1.00 0.00 C ATOM 326 CG LEU A 21 10.626 -4.779 1.533 1.00 0.00 C ATOM 327 CD1 LEU A 21 9.333 -4.838 2.334 1.00 0.00 C ATOM 328 CD2 LEU A 21 10.436 -5.417 0.165 1.00 0.00 C ATOM 0 H LEU A 21 12.140 -1.044 1.477 1.00 0.00 H new ATOM 0 HA LEU A 21 10.640 -2.623 3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.313 -2.754 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.960 -3.318 0.711 1.00 0.00 H new ATOM 0 HG LEU A 21 11.389 -5.340 2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.010 -5.875 2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.500 -4.419 3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.562 -4.262 1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.096 -6.445 0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.693 -4.854 -0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.383 -5.410 -0.375 1.00 0.00 H new ATOM 340 N PRO A 22 13.873 -3.401 2.821 1.00 0.00 N ATOM 341 CA PRO A 22 15.000 -4.114 3.414 1.00 0.00 C ATOM 342 C PRO A 22 15.779 -3.255 4.410 1.00 0.00 C ATOM 343 O PRO A 22 16.423 -3.832 5.310 1.00 0.00 O ATOM 344 CB PRO A 22 15.861 -4.439 2.196 1.00 0.00 C ATOM 345 CG PRO A 22 15.632 -3.307 1.249 1.00 0.00 C ATOM 346 CD PRO A 22 14.278 -2.716 1.578 1.00 0.00 C ATOM 347 OXT PRO A 22 15.752 -2.011 4.271 1.00 0.00 O ATOM 0 HA PRO A 22 14.686 -4.985 3.989 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.914 -4.520 2.467 1.00 0.00 H new ATOM 0 HB3 PRO A 22 15.572 -5.391 1.751 1.00 0.00 H new ATOM 0 HG2 PRO A 22 16.415 -2.556 1.351 1.00 0.00 H new ATOM 0 HG3 PRO A 22 15.659 -3.657 0.217 1.00 0.00 H new ATOM 0 HD2 PRO A 22 14.339 -1.637 1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 22 13.562 -2.892 0.775 1.00 0.00 H new TER 355 PRO A 22