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 Set 1.1: A 14 LYS NZ :NH3+ -160:sc= 0.903 (180deg=-0.0891) USER MOD Set 1.2: A 17 GLN : amide:sc= -1.04! K(o=-0.14!,f=-3.5) USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.0684 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -170:sc= 0.48 (180deg=-0.0506) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0998 USER MOD Single : A 5 SER OG : rot -5:sc= 1.03 USER MOD Single : A 7 THR OG1 : rot -47:sc= 1.11 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.047 USER MOD Single : A 10 THR OG1 : rot 159:sc= 1.04 USER MOD Single : A 11 MET CE :methyl 145:sc= -0.14 (180deg=-0.758) USER MOD Single : A 16 MET CE :methyl 147:sc= -0.24 (180deg=-2.42) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= 0.98 (180deg=0.745) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.882 -5.872 -9.136 1.00 0.00 N ATOM 2 CA GLY A 1 -14.347 -4.710 -8.381 1.00 0.00 C ATOM 3 C GLY A 1 -12.857 -4.561 -8.587 1.00 0.00 C ATOM 4 O GLY A 1 -12.337 -4.993 -9.611 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.722 -5.579 -9.675 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.155 -6.225 -9.791 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.144 -6.627 -8.471 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.854 -3.800 -8.703 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.559 -4.835 -7.319 1.00 0.00 H new ATOM 10 N VAL A 2 -12.176 -3.963 -7.617 1.00 0.00 N ATOM 11 CA VAL A 2 -10.734 -3.762 -7.702 1.00 0.00 C ATOM 12 C VAL A 2 -10.161 -3.478 -6.304 1.00 0.00 C ATOM 13 O VAL A 2 -9.556 -2.438 -6.043 1.00 0.00 O ATOM 14 CB VAL A 2 -10.387 -2.628 -8.709 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.997 -1.294 -8.294 1.00 0.00 C ATOM 16 CG2 VAL A 2 -8.880 -2.504 -8.906 1.00 0.00 C ATOM 0 H VAL A 2 -12.600 -3.608 -6.760 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.272 -4.674 -8.079 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.829 -2.904 -9.666 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.731 -0.529 -9.024 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.082 -1.389 -8.247 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.615 -1.009 -7.314 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.670 -1.703 -9.615 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.406 -2.277 -7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.485 -3.443 -9.293 1.00 0.00 H new ATOM 26 N LYS A 3 -10.385 -4.430 -5.397 1.00 0.00 N ATOM 27 CA LYS A 3 -9.921 -4.320 -4.013 1.00 0.00 C ATOM 28 C LYS A 3 -10.480 -3.062 -3.358 1.00 0.00 C ATOM 29 O LYS A 3 -9.751 -2.286 -2.744 1.00 0.00 O ATOM 30 CB LYS A 3 -8.391 -4.323 -3.937 1.00 0.00 C ATOM 31 CG LYS A 3 -7.751 -5.640 -4.353 1.00 0.00 C ATOM 32 CD LYS A 3 -8.367 -6.818 -3.613 1.00 0.00 C ATOM 33 CE LYS A 3 -7.315 -7.844 -3.225 1.00 0.00 C ATOM 34 NZ LYS A 3 -6.394 -7.316 -2.185 1.00 0.00 N ATOM 0 H LYS A 3 -10.890 -5.293 -5.599 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.288 -5.191 -3.470 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.005 -3.527 -4.573 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.088 -4.091 -2.916 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.871 -5.781 -5.427 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.680 -5.604 -4.154 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.876 -6.461 -2.718 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.122 -7.290 -4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.804 -8.745 -2.855 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.743 -8.131 -4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.594 -7.969 -2.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.039 -6.383 -2.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.904 -7.225 -1.283 1.00 0.00 H new ATOM 48 N SER A 4 -11.781 -2.873 -3.503 1.00 0.00 N ATOM 49 CA SER A 4 -12.463 -1.723 -2.941 1.00 0.00 C ATOM 50 C SER A 4 -12.342 -1.698 -1.420 1.00 0.00 C ATOM 51 O SER A 4 -12.362 -2.748 -0.780 1.00 0.00 O ATOM 52 CB SER A 4 -13.930 -1.757 -3.368 1.00 0.00 C ATOM 53 OG SER A 4 -14.379 -3.098 -3.503 1.00 0.00 O ATOM 0 H SER A 4 -12.391 -3.512 -4.013 1.00 0.00 H new ATOM 0 HA SER A 4 -11.995 -0.813 -3.317 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.541 -1.235 -2.632 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.052 -1.230 -4.314 1.00 0.00 H new ATOM 0 HG SER A 4 -15.320 -3.102 -3.775 1.00 0.00 H new ATOM 59 N SER A 5 -12.193 -0.489 -0.868 1.00 0.00 N ATOM 60 CA SER A 5 -12.047 -0.265 0.577 1.00 0.00 C ATOM 61 C SER A 5 -10.816 -0.977 1.109 1.00 0.00 C ATOM 62 O SER A 5 -10.797 -1.504 2.219 1.00 0.00 O ATOM 63 CB SER A 5 -13.315 -0.673 1.347 1.00 0.00 C ATOM 64 OG SER A 5 -13.541 -2.071 1.340 1.00 0.00 O ATOM 0 H SER A 5 -12.170 0.371 -1.416 1.00 0.00 H new ATOM 0 HA SER A 5 -11.911 0.805 0.737 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.234 -0.329 2.378 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.177 -0.169 0.910 1.00 0.00 H new ATOM 0 HG SER A 5 -12.875 -2.507 0.769 1.00 0.00 H new ATOM 70 N GLU A 6 -9.788 -0.969 0.288 1.00 0.00 N ATOM 71 CA GLU A 6 -8.526 -1.596 0.613 1.00 0.00 C ATOM 72 C GLU A 6 -7.428 -0.995 -0.253 1.00 0.00 C ATOM 73 O GLU A 6 -6.275 -0.899 0.160 1.00 0.00 O ATOM 74 CB GLU A 6 -8.617 -3.106 0.387 1.00 0.00 C ATOM 75 CG GLU A 6 -7.278 -3.818 0.520 1.00 0.00 C ATOM 76 CD GLU A 6 -7.073 -4.899 -0.520 1.00 0.00 C ATOM 77 OE1 GLU A 6 -7.825 -5.897 -0.516 1.00 0.00 O ATOM 78 OE2 GLU A 6 -6.148 -4.761 -1.353 1.00 0.00 O ATOM 0 H GLU A 6 -9.805 -0.524 -0.630 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.291 -1.419 1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -9.319 -3.532 1.104 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -9.023 -3.294 -0.607 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.475 -3.086 0.437 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.206 -4.260 1.514 1.00 0.00 H new ATOM 85 N THR A 7 -7.814 -0.598 -1.462 1.00 0.00 N ATOM 86 CA THR A 7 -6.903 -0.012 -2.433 1.00 0.00 C ATOM 87 C THR A 7 -5.998 1.051 -1.821 1.00 0.00 C ATOM 88 O THR A 7 -4.782 1.014 -1.989 1.00 0.00 O ATOM 89 CB THR A 7 -7.695 0.641 -3.576 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.020 0.095 -3.624 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.999 0.428 -4.912 1.00 0.00 C ATOM 0 H THR A 7 -8.775 -0.676 -1.795 1.00 0.00 H new ATOM 0 HA THR A 7 -6.281 -0.828 -2.802 1.00 0.00 H new ATOM 0 HB THR A 7 -7.750 1.713 -3.386 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.973 -0.883 -3.574 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.580 0.900 -5.704 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.004 0.871 -4.879 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.914 -0.640 -5.112 1.00 0.00 H new ATOM 99 N THR A 8 -6.604 1.998 -1.124 1.00 0.00 N ATOM 100 CA THR A 8 -5.872 3.086 -0.495 1.00 0.00 C ATOM 101 C THR A 8 -4.849 2.560 0.510 1.00 0.00 C ATOM 102 O THR A 8 -3.737 3.079 0.615 1.00 0.00 O ATOM 103 CB THR A 8 -6.850 4.036 0.216 1.00 0.00 C ATOM 104 OG1 THR A 8 -8.035 4.178 -0.581 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.221 5.403 0.443 1.00 0.00 C ATOM 0 H THR A 8 -7.613 2.035 -0.978 1.00 0.00 H new ATOM 0 HA THR A 8 -5.338 3.626 -1.277 1.00 0.00 H new ATOM 0 HB THR A 8 -7.100 3.611 1.188 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.662 4.782 -0.130 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.936 6.053 0.947 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.330 5.295 1.061 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.946 5.841 -0.517 1.00 0.00 H new ATOM 113 N LEU A 9 -5.232 1.521 1.236 1.00 0.00 N ATOM 114 CA LEU A 9 -4.355 0.918 2.228 1.00 0.00 C ATOM 115 C LEU A 9 -3.212 0.180 1.546 1.00 0.00 C ATOM 116 O LEU A 9 -2.047 0.347 1.904 1.00 0.00 O ATOM 117 CB LEU A 9 -5.133 -0.032 3.153 1.00 0.00 C ATOM 118 CG LEU A 9 -6.302 0.594 3.930 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.965 2.008 4.378 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.578 0.586 3.101 1.00 0.00 C ATOM 0 H LEU A 9 -6.147 1.077 1.157 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.939 1.717 2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.521 -0.855 2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.434 -0.462 3.871 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.471 -0.014 4.819 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.809 2.427 4.925 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.088 1.985 5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.756 2.626 3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.388 1.035 3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.421 1.158 2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.840 -0.441 2.846 1.00 0.00 H new ATOM 132 N THR A 10 -3.545 -0.619 0.548 1.00 0.00 N ATOM 133 CA THR A 10 -2.548 -1.368 -0.194 1.00 0.00 C ATOM 134 C THR A 10 -1.613 -0.417 -0.948 1.00 0.00 C ATOM 135 O THR A 10 -0.443 -0.735 -1.190 1.00 0.00 O ATOM 136 CB THR A 10 -3.227 -2.358 -1.166 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.024 -3.282 -0.413 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.204 -3.130 -1.987 1.00 0.00 C ATOM 0 H THR A 10 -4.504 -0.766 0.232 1.00 0.00 H new ATOM 0 HA THR A 10 -1.950 -1.943 0.513 1.00 0.00 H new ATOM 0 HB THR A 10 -3.849 -1.786 -1.854 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.703 -3.680 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.720 -3.816 -2.659 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.605 -2.432 -2.571 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.554 -3.696 -1.320 1.00 0.00 H new ATOM 146 N MET A 11 -2.132 0.754 -1.300 1.00 0.00 N ATOM 147 CA MET A 11 -1.362 1.757 -2.017 1.00 0.00 C ATOM 148 C MET A 11 -0.288 2.354 -1.132 1.00 0.00 C ATOM 149 O MET A 11 0.871 2.456 -1.535 1.00 0.00 O ATOM 150 CB MET A 11 -2.287 2.860 -2.538 1.00 0.00 C ATOM 151 CG MET A 11 -1.571 3.947 -3.326 1.00 0.00 C ATOM 152 SD MET A 11 -2.672 5.296 -3.802 1.00 0.00 S ATOM 153 CE MET A 11 -3.134 5.944 -2.196 1.00 0.00 C ATOM 0 H MET A 11 -3.092 1.031 -1.097 1.00 0.00 H new ATOM 0 HA MET A 11 -0.875 1.270 -2.862 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.051 2.410 -3.172 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.802 3.317 -1.693 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.752 4.345 -2.727 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.129 3.510 -4.221 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.249 7.026 -2.260 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.077 5.497 -1.881 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.357 5.704 -1.470 1.00 0.00 H new ATOM 163 N PHE A 12 -0.669 2.737 0.077 1.00 0.00 N ATOM 164 CA PHE A 12 0.281 3.318 1.001 1.00 0.00 C ATOM 165 C PHE A 12 1.298 2.266 1.398 1.00 0.00 C ATOM 166 O PHE A 12 2.472 2.562 1.617 1.00 0.00 O ATOM 167 CB PHE A 12 -0.439 3.934 2.221 1.00 0.00 C ATOM 168 CG PHE A 12 -0.746 3.010 3.383 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.268 2.408 4.115 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.054 2.787 3.768 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.021 1.596 5.194 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.349 1.982 4.853 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.331 1.385 5.566 1.00 0.00 C ATOM 0 H PHE A 12 -1.621 2.656 0.435 1.00 0.00 H new ATOM 0 HA PHE A 12 0.812 4.137 0.516 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.172 4.755 2.595 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.378 4.367 1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.298 2.577 3.837 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.858 3.248 3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.780 1.126 5.746 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.377 1.821 5.142 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.559 0.755 6.413 1.00 0.00 H new ATOM 183 N LEU A 13 0.830 1.027 1.481 1.00 0.00 N ATOM 184 CA LEU A 13 1.683 -0.080 1.844 1.00 0.00 C ATOM 185 C LEU A 13 2.785 -0.263 0.816 1.00 0.00 C ATOM 186 O LEU A 13 3.954 -0.337 1.164 1.00 0.00 O ATOM 187 CB LEU A 13 0.867 -1.367 1.982 1.00 0.00 C ATOM 188 CG LEU A 13 0.065 -1.502 3.277 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.864 -2.702 3.203 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.001 -1.637 4.470 1.00 0.00 C ATOM 0 H LEU A 13 -0.140 0.771 1.300 1.00 0.00 H new ATOM 0 HA LEU A 13 2.141 0.144 2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.178 -1.432 1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.545 -2.217 1.905 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.536 -0.602 3.404 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.427 -2.784 4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.555 -2.576 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.277 -3.608 3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.414 -1.732 5.384 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.624 -2.522 4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.635 -0.753 4.537 1.00 0.00 H new ATOM 202 N LYS A 14 2.412 -0.314 -0.455 1.00 0.00 N ATOM 203 CA LYS A 14 3.393 -0.473 -1.524 1.00 0.00 C ATOM 204 C LYS A 14 4.388 0.681 -1.516 1.00 0.00 C ATOM 205 O LYS A 14 5.580 0.482 -1.741 1.00 0.00 O ATOM 206 CB LYS A 14 2.696 -0.578 -2.885 1.00 0.00 C ATOM 207 CG LYS A 14 2.415 -2.010 -3.348 1.00 0.00 C ATOM 208 CD LYS A 14 1.573 -2.804 -2.352 1.00 0.00 C ATOM 209 CE LYS A 14 2.434 -3.487 -1.299 1.00 0.00 C ATOM 210 NZ LYS A 14 1.619 -4.107 -0.218 1.00 0.00 N ATOM 0 H LYS A 14 1.445 -0.248 -0.772 1.00 0.00 H new ATOM 0 HA LYS A 14 3.942 -1.398 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.753 -0.033 -2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.314 -0.082 -3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.901 -1.981 -4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.361 -2.527 -3.509 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.863 -2.137 -1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.990 -3.554 -2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.046 -4.253 -1.775 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.117 -2.758 -0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.213 -4.255 0.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.827 -3.478 0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.247 -5.022 -0.545 1.00 0.00 H new ATOM 224 N GLU A 15 3.882 1.877 -1.246 1.00 0.00 N ATOM 225 CA GLU A 15 4.702 3.078 -1.199 1.00 0.00 C ATOM 226 C GLU A 15 5.785 2.964 -0.122 1.00 0.00 C ATOM 227 O GLU A 15 6.966 3.196 -0.389 1.00 0.00 O ATOM 228 CB GLU A 15 3.803 4.293 -0.937 1.00 0.00 C ATOM 229 CG GLU A 15 4.338 5.609 -1.490 1.00 0.00 C ATOM 230 CD GLU A 15 5.220 6.368 -0.514 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.376 5.923 0.645 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.767 7.425 -0.900 1.00 0.00 O ATOM 0 H GLU A 15 2.894 2.041 -1.054 1.00 0.00 H new ATOM 0 HA GLU A 15 5.206 3.201 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.822 4.103 -1.372 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.660 4.397 0.138 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.906 5.407 -2.398 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.497 6.242 -1.774 1.00 0.00 H new ATOM 239 N MET A 16 5.382 2.608 1.092 1.00 0.00 N ATOM 240 CA MET A 16 6.331 2.487 2.197 1.00 0.00 C ATOM 241 C MET A 16 7.275 1.297 2.031 1.00 0.00 C ATOM 242 O MET A 16 8.426 1.365 2.449 1.00 0.00 O ATOM 243 CB MET A 16 5.613 2.414 3.552 1.00 0.00 C ATOM 244 CG MET A 16 4.686 1.222 3.714 1.00 0.00 C ATOM 245 SD MET A 16 4.083 1.037 5.404 1.00 0.00 S ATOM 246 CE MET A 16 3.409 2.668 5.709 1.00 0.00 C ATOM 0 H MET A 16 4.414 2.399 1.337 1.00 0.00 H new ATOM 0 HA MET A 16 6.938 3.392 2.175 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.362 2.385 4.344 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.036 3.328 3.692 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.837 1.332 3.039 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.212 0.314 3.418 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.546 2.587 6.369 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.168 3.293 6.179 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.103 3.118 4.764 1.00 0.00 H new ATOM 256 N GLN A 17 6.798 0.207 1.437 1.00 0.00 N ATOM 257 CA GLN A 17 7.642 -0.976 1.253 1.00 0.00 C ATOM 258 C GLN A 17 8.785 -0.694 0.286 1.00 0.00 C ATOM 259 O GLN A 17 9.914 -1.131 0.511 1.00 0.00 O ATOM 260 CB GLN A 17 6.837 -2.180 0.752 1.00 0.00 C ATOM 261 CG GLN A 17 5.649 -2.555 1.627 1.00 0.00 C ATOM 262 CD GLN A 17 5.020 -3.876 1.223 1.00 0.00 C ATOM 263 OE1 GLN A 17 3.853 -4.144 1.521 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.787 -4.718 0.545 1.00 0.00 N ATOM 0 H GLN A 17 5.847 0.115 1.079 1.00 0.00 H new ATOM 0 HA GLN A 17 8.054 -1.219 2.233 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.477 -1.967 -0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.503 -3.040 0.677 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.972 -2.614 2.666 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.898 -1.767 1.571 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.748 -4.462 0.317 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.417 -5.622 0.252 1.00 0.00 H new ATOM 273 N LEU A 18 8.493 0.043 -0.779 1.00 0.00 N ATOM 274 CA LEU A 18 9.509 0.383 -1.766 1.00 0.00 C ATOM 275 C LEU A 18 10.550 1.295 -1.139 1.00 0.00 C ATOM 276 O LEU A 18 11.731 1.235 -1.465 1.00 0.00 O ATOM 277 CB LEU A 18 8.877 1.061 -2.984 1.00 0.00 C ATOM 278 CG LEU A 18 7.899 0.193 -3.779 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.302 0.983 -4.932 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.594 -1.060 -4.294 1.00 0.00 C ATOM 0 H LEU A 18 7.565 0.415 -0.980 1.00 0.00 H new ATOM 0 HA LEU A 18 9.991 -0.536 -2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.354 1.957 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.674 1.387 -3.652 1.00 0.00 H new ATOM 0 HG LEU A 18 7.090 -0.111 -3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.609 0.350 -5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.769 1.850 -4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.099 1.316 -5.596 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.883 -1.665 -4.857 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.422 -0.776 -4.943 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.975 -1.637 -3.451 1.00 0.00 H new ATOM 292 N LYS A 19 10.090 2.135 -0.230 1.00 0.00 N ATOM 293 CA LYS A 19 10.956 3.066 0.466 1.00 0.00 C ATOM 294 C LYS A 19 11.404 2.494 1.809 1.00 0.00 C ATOM 295 O LYS A 19 11.795 3.238 2.709 1.00 0.00 O ATOM 296 CB LYS A 19 10.214 4.382 0.674 1.00 0.00 C ATOM 297 CG LYS A 19 9.808 5.050 -0.629 1.00 0.00 C ATOM 298 CD LYS A 19 8.590 5.936 -0.446 1.00 0.00 C ATOM 299 CE LYS A 19 8.772 6.946 0.674 1.00 0.00 C ATOM 300 NZ LYS A 19 7.490 7.618 1.012 1.00 0.00 N ATOM 0 H LYS A 19 9.109 2.190 0.045 1.00 0.00 H new ATOM 0 HA LYS A 19 11.847 3.239 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.323 4.199 1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.847 5.063 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.639 5.646 -1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.595 4.288 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.384 6.463 -1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.720 5.314 -0.233 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.166 6.444 1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.509 7.692 0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.675 8.415 1.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.043 7.971 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.854 6.939 1.476 1.00 0.00 H new ATOM 314 N GLY A 20 11.335 1.175 1.942 1.00 0.00 N ATOM 315 CA GLY A 20 11.730 0.537 3.180 1.00 0.00 C ATOM 316 C GLY A 20 12.742 -0.569 2.967 1.00 0.00 C ATOM 317 O GLY A 20 13.724 -0.669 3.702 1.00 0.00 O ATOM 0 H GLY A 20 11.013 0.537 1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.151 1.285 3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.847 0.127 3.671 1.00 0.00 H new ATOM 321 N LEU A 21 12.506 -1.401 1.962 1.00 0.00 N ATOM 322 CA LEU A 21 13.411 -2.502 1.661 1.00 0.00 C ATOM 323 C LEU A 21 14.430 -2.087 0.607 1.00 0.00 C ATOM 324 O LEU A 21 14.061 -1.683 -0.495 1.00 0.00 O ATOM 325 CB LEU A 21 12.636 -3.739 1.179 1.00 0.00 C ATOM 326 CG LEU A 21 11.867 -4.515 2.259 1.00 0.00 C ATOM 327 CD1 LEU A 21 12.767 -4.819 3.448 1.00 0.00 C ATOM 328 CD2 LEU A 21 10.626 -3.754 2.703 1.00 0.00 C ATOM 0 H LEU A 21 11.698 -1.335 1.343 1.00 0.00 H new ATOM 0 HA LEU A 21 13.937 -2.759 2.580 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.928 -3.424 0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.340 -4.421 0.702 1.00 0.00 H new ATOM 0 HG LEU A 21 11.542 -5.461 1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.202 -5.369 4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.614 -5.421 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.130 -3.885 3.877 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.102 -4.327 3.468 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.919 -2.787 3.112 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.967 -3.602 1.848 1.00 0.00 H new ATOM 340 N PRO A 22 15.725 -2.179 0.941 1.00 0.00 N ATOM 341 CA PRO A 22 16.807 -1.820 0.031 1.00 0.00 C ATOM 342 C PRO A 22 17.223 -2.985 -0.866 1.00 0.00 C ATOM 343 O PRO A 22 16.861 -4.140 -0.546 1.00 0.00 O ATOM 344 CB PRO A 22 17.932 -1.447 0.990 1.00 0.00 C ATOM 345 CG PRO A 22 17.719 -2.318 2.185 1.00 0.00 C ATOM 346 CD PRO A 22 16.243 -2.645 2.239 1.00 0.00 C ATOM 347 OXT PRO A 22 17.919 -2.737 -1.874 1.00 0.00 O ATOM 0 HA PRO A 22 16.528 -1.026 -0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 22 18.909 -1.624 0.541 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.890 -0.391 1.257 1.00 0.00 H new ATOM 0 HG2 PRO A 22 18.313 -3.229 2.109 1.00 0.00 H new ATOM 0 HG3 PRO A 22 18.034 -1.807 3.095 1.00 0.00 H new ATOM 0 HD2 PRO A 22 16.076 -3.714 2.375 1.00 0.00 H new ATOM 0 HD3 PRO A 22 15.752 -2.138 3.070 1.00 0.00 H new TER 355 PRO A 22