USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -148:sc= -1.11 (180deg=-3.16!) USER MOD Single : A 4 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00451) USER MOD Single : A 6 SER OG : rot 37:sc= 0.466 USER MOD Single : A 12 TYR OH : rot 148:sc= -0.773 USER MOD Single : A 20 GLN : amide:sc= -0.3 K(o=-0.3,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.022 7.856 4.479 1.00 0.00 N ATOM 2 CA SER A 1 0.961 7.981 5.495 1.00 0.00 C ATOM 3 C SER A 1 -0.410 7.720 4.840 1.00 0.00 C ATOM 4 O SER A 1 -0.736 8.331 3.816 1.00 0.00 O ATOM 5 CB SER A 1 0.997 9.385 6.108 1.00 0.00 C ATOM 6 OG SER A 1 2.232 9.604 6.777 1.00 0.00 O ATOM 0 H1 SER A 1 2.947 8.032 4.920 1.00 0.00 H new ATOM 0 H2 SER A 1 2.007 6.897 4.077 1.00 0.00 H new ATOM 0 H3 SER A 1 1.861 8.551 3.722 1.00 0.00 H new ATOM 0 HA SER A 1 1.123 7.248 6.285 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.862 10.133 5.327 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.171 9.504 6.809 1.00 0.00 H new ATOM 0 HG SER A 1 2.240 10.505 7.162 1.00 0.00 H new ATOM 13 N SER A 2 -1.220 6.809 5.449 1.00 0.00 N ATOM 14 CA SER A 2 -2.581 6.378 4.994 1.00 0.00 C ATOM 15 C SER A 2 -2.629 5.886 3.512 1.00 0.00 C ATOM 16 O SER A 2 -2.932 6.664 2.596 1.00 0.00 O ATOM 17 CB SER A 2 -3.680 7.409 5.347 1.00 0.00 C ATOM 18 OG SER A 2 -3.704 7.632 6.749 1.00 0.00 O ATOM 0 H SER A 2 -0.935 6.334 6.305 1.00 0.00 H new ATOM 0 HA SER A 2 -2.815 5.486 5.576 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.492 8.347 4.824 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.652 7.047 5.011 1.00 0.00 H new ATOM 0 HG SER A 2 -4.401 8.287 6.964 1.00 0.00 H new ATOM 24 N MET A 3 -2.244 4.603 3.299 1.00 0.00 N ATOM 25 CA MET A 3 -2.015 4.029 1.945 1.00 0.00 C ATOM 26 C MET A 3 -3.347 3.460 1.371 1.00 0.00 C ATOM 27 O MET A 3 -4.137 2.830 2.083 1.00 0.00 O ATOM 28 CB MET A 3 -0.860 2.989 2.000 1.00 0.00 C ATOM 29 CG MET A 3 -0.149 2.682 0.660 1.00 0.00 C ATOM 30 SD MET A 3 0.598 4.168 -0.080 1.00 0.00 S ATOM 31 CE MET A 3 -0.622 4.714 -1.309 1.00 0.00 C ATOM 0 H MET A 3 -2.084 3.938 4.056 1.00 0.00 H new ATOM 0 HA MET A 3 -1.695 4.808 1.252 1.00 0.00 H new ATOM 0 HB2 MET A 3 -0.113 3.344 2.710 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.259 2.056 2.397 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.625 1.932 0.825 1.00 0.00 H new ATOM 0 HG3 MET A 3 -0.866 2.251 -0.039 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.108 5.181 -2.149 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.190 3.854 -1.664 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.301 5.434 -0.853 1.00 0.00 H new ATOM 41 N LYS A 4 -3.536 3.720 0.067 1.00 0.00 N ATOM 42 CA LYS A 4 -4.838 3.600 -0.630 1.00 0.00 C ATOM 43 C LYS A 4 -4.662 2.409 -1.594 1.00 0.00 C ATOM 44 O LYS A 4 -3.993 2.527 -2.631 1.00 0.00 O ATOM 45 CB LYS A 4 -5.195 4.910 -1.386 1.00 0.00 C ATOM 46 CG LYS A 4 -5.438 6.210 -0.571 1.00 0.00 C ATOM 47 CD LYS A 4 -6.817 6.418 0.121 1.00 0.00 C ATOM 48 CE LYS A 4 -7.030 5.788 1.519 1.00 0.00 C ATOM 49 NZ LYS A 4 -6.363 6.527 2.611 1.00 0.00 N ATOM 0 H LYS A 4 -2.780 4.024 -0.547 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.663 3.436 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.390 5.111 -2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.093 4.717 -1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.671 6.263 0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.275 7.054 -1.241 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.988 7.491 0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.587 6.025 -0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.099 5.738 1.726 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.659 4.763 1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.576 6.069 3.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.335 6.525 2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.708 7.508 2.628 1.00 0.00 H new ATOM 63 N LEU A 5 -5.215 1.245 -1.196 1.00 0.00 N ATOM 64 CA LEU A 5 -5.156 -0.016 -1.989 1.00 0.00 C ATOM 65 C LEU A 5 -6.530 -0.661 -1.672 1.00 0.00 C ATOM 66 O LEU A 5 -7.494 -0.268 -2.337 1.00 0.00 O ATOM 67 CB LEU A 5 -3.849 -0.880 -1.780 1.00 0.00 C ATOM 68 CG LEU A 5 -2.424 -0.240 -1.937 1.00 0.00 C ATOM 69 CD1 LEU A 5 -1.322 -1.139 -1.322 1.00 0.00 C ATOM 70 CD2 LEU A 5 -2.032 0.126 -3.396 1.00 0.00 C ATOM 0 H LEU A 5 -5.718 1.145 -0.314 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.034 0.128 -3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.901 -1.301 -0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.903 -1.715 -2.479 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.494 0.698 -1.386 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.350 -0.662 -1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.519 -1.281 -0.259 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.320 -2.107 -1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.033 0.561 -3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.042 -0.773 -4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.746 0.847 -3.795 1.00 0.00 H new ATOM 82 N SER A 6 -6.675 -1.542 -0.640 1.00 0.00 N ATOM 83 CA SER A 6 -7.908 -1.676 0.182 1.00 0.00 C ATOM 84 C SER A 6 -7.598 -2.700 1.322 1.00 0.00 C ATOM 85 O SER A 6 -7.389 -3.870 0.991 1.00 0.00 O ATOM 86 CB SER A 6 -9.224 -2.070 -0.537 1.00 0.00 C ATOM 87 OG SER A 6 -9.071 -3.326 -1.181 1.00 0.00 O ATOM 0 H SER A 6 -5.933 -2.182 -0.356 1.00 0.00 H new ATOM 0 HA SER A 6 -8.127 -0.668 0.535 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.040 -2.119 0.183 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.490 -1.307 -1.269 1.00 0.00 H new ATOM 0 HG SER A 6 -8.516 -3.913 -0.626 1.00 0.00 H new ATOM 93 N PHE A 7 -7.561 -2.470 2.665 1.00 0.00 N ATOM 94 CA PHE A 7 -7.440 -1.156 3.382 1.00 0.00 C ATOM 95 C PHE A 7 -6.507 -1.317 4.614 1.00 0.00 C ATOM 96 O PHE A 7 -5.424 -0.739 4.607 1.00 0.00 O ATOM 97 CB PHE A 7 -8.830 -0.554 3.681 1.00 0.00 C ATOM 98 CG PHE A 7 -8.829 0.904 4.169 1.00 0.00 C ATOM 99 CD1 PHE A 7 -8.799 1.954 3.259 1.00 0.00 C ATOM 100 CD2 PHE A 7 -8.901 1.180 5.529 1.00 0.00 C ATOM 101 CE1 PHE A 7 -8.938 3.255 3.698 1.00 0.00 C ATOM 102 CE2 PHE A 7 -9.060 2.483 5.958 1.00 0.00 C ATOM 103 CZ PHE A 7 -9.087 3.518 5.045 1.00 0.00 C ATOM 0 H PHE A 7 -7.618 -3.246 3.324 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.961 -0.415 2.741 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -9.435 -0.616 2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.319 -1.171 4.435 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.667 1.751 2.206 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.833 0.378 6.249 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.930 4.068 2.987 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.164 2.693 7.012 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.225 4.534 5.385 1.00 0.00 H new ATOM 113 N ARG A 8 -6.778 -2.214 5.586 1.00 0.00 N ATOM 114 CA ARG A 8 -6.128 -3.579 5.656 1.00 0.00 C ATOM 115 C ARG A 8 -5.211 -4.127 4.485 1.00 0.00 C ATOM 116 O ARG A 8 -5.450 -5.168 3.854 1.00 0.00 O ATOM 117 CB ARG A 8 -7.233 -4.617 6.045 1.00 0.00 C ATOM 118 CG ARG A 8 -8.417 -4.901 5.059 1.00 0.00 C ATOM 119 CD ARG A 8 -9.642 -3.958 5.210 1.00 0.00 C ATOM 120 NE ARG A 8 -10.325 -3.642 3.924 1.00 0.00 N ATOM 121 CZ ARG A 8 -11.355 -4.328 3.359 1.00 0.00 C ATOM 122 NH1 ARG A 8 -11.899 -5.460 3.829 1.00 0.00 N ATOM 123 NH2 ARG A 8 -11.862 -3.837 2.244 1.00 0.00 N ATOM 0 H ARG A 8 -7.440 -2.036 6.342 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.350 -3.430 6.405 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.734 -5.567 6.236 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.668 -4.290 6.990 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.044 -4.826 4.037 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.750 -5.929 5.202 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.361 -4.418 5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.316 -3.027 5.675 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.985 -2.827 3.414 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.540 -5.881 4.686 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.672 -5.900 3.330 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.480 -2.980 1.844 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.636 -4.315 1.782 1.00 0.00 H new ATOM 137 N ALA A 9 -4.203 -3.305 4.195 1.00 0.00 N ATOM 138 CA ALA A 9 -3.627 -3.204 2.838 1.00 0.00 C ATOM 139 C ALA A 9 -2.576 -4.288 2.430 1.00 0.00 C ATOM 140 O ALA A 9 -2.704 -4.741 1.293 1.00 0.00 O ATOM 141 CB ALA A 9 -2.993 -1.822 2.709 1.00 0.00 C ATOM 0 H ALA A 9 -3.761 -2.693 4.880 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.459 -3.376 2.155 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.557 -1.713 1.716 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.755 -1.057 2.856 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.214 -1.708 3.462 1.00 0.00 H new ATOM 147 N ARG A 10 -1.545 -4.827 3.159 1.00 0.00 N ATOM 148 CA ARG A 10 -1.208 -4.576 4.598 1.00 0.00 C ATOM 149 C ARG A 10 0.328 -4.665 4.857 1.00 0.00 C ATOM 150 O ARG A 10 1.134 -4.326 3.984 1.00 0.00 O ATOM 151 CB ARG A 10 -2.111 -5.566 5.419 1.00 0.00 C ATOM 152 CG ARG A 10 -2.585 -5.035 6.789 1.00 0.00 C ATOM 153 CD ARG A 10 -3.331 -6.042 7.697 1.00 0.00 C ATOM 154 NE ARG A 10 -4.465 -6.723 7.018 1.00 0.00 N ATOM 155 CZ ARG A 10 -5.379 -7.555 7.580 1.00 0.00 C ATOM 156 NH1 ARG A 10 -5.517 -7.799 8.891 1.00 0.00 N ATOM 157 NH2 ARG A 10 -6.211 -8.175 6.763 1.00 0.00 N ATOM 0 H ARG A 10 -0.892 -5.484 2.732 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.428 -3.559 4.921 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.987 -5.816 4.820 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.558 -6.492 5.577 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.715 -4.665 7.332 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.240 -4.181 6.616 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.625 -6.793 8.050 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.706 -5.518 8.576 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.568 -6.545 6.019 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.902 -7.340 9.563 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.237 -8.443 9.217 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.149 -8.019 5.757 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.915 -8.810 7.138 1.00 0.00 H new ATOM 171 N ALA A 11 0.716 -5.144 6.067 1.00 0.00 N ATOM 172 CA ALA A 11 2.104 -5.456 6.523 1.00 0.00 C ATOM 173 C ALA A 11 3.029 -4.268 6.889 1.00 0.00 C ATOM 174 O ALA A 11 3.830 -4.413 7.815 1.00 0.00 O ATOM 175 CB ALA A 11 2.871 -6.466 5.652 1.00 0.00 C ATOM 0 H ALA A 11 0.030 -5.336 6.797 1.00 0.00 H new ATOM 0 HA ALA A 11 1.856 -5.932 7.471 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.866 -6.623 6.068 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.332 -7.413 5.633 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.959 -6.078 4.637 1.00 0.00 H new ATOM 181 N TYR A 12 2.894 -3.112 6.215 1.00 0.00 N ATOM 182 CA TYR A 12 3.102 -1.765 6.833 1.00 0.00 C ATOM 183 C TYR A 12 2.072 -1.356 7.929 1.00 0.00 C ATOM 184 O TYR A 12 2.524 -0.862 8.967 1.00 0.00 O ATOM 185 CB TYR A 12 3.268 -0.665 5.755 1.00 0.00 C ATOM 186 CG TYR A 12 2.191 -0.520 4.642 1.00 0.00 C ATOM 187 CD1 TYR A 12 0.945 0.040 4.905 1.00 0.00 C ATOM 188 CD2 TYR A 12 2.455 -0.993 3.359 1.00 0.00 C ATOM 189 CE1 TYR A 12 -0.008 0.126 3.907 1.00 0.00 C ATOM 190 CE2 TYR A 12 1.507 -0.876 2.363 1.00 0.00 C ATOM 191 CZ TYR A 12 0.282 -0.312 2.634 1.00 0.00 C ATOM 192 OH TYR A 12 -0.643 -0.187 1.635 1.00 0.00 O ATOM 0 H TYR A 12 2.639 -3.072 5.228 1.00 0.00 H new ATOM 0 HA TYR A 12 4.039 -1.863 7.382 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.336 0.292 6.272 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.227 -0.830 5.263 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.721 0.410 5.895 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.407 -1.454 3.142 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.982 0.538 4.126 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.728 -1.229 1.366 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.185 -0.045 0.781 1.00 0.00 H new ATOM 202 N GLY A 13 0.755 -1.605 7.732 1.00 0.00 N ATOM 203 CA GLY A 13 -0.194 -1.781 8.840 1.00 0.00 C ATOM 204 C GLY A 13 -0.318 -3.258 9.234 1.00 0.00 C ATOM 205 O GLY A 13 0.425 -4.137 8.776 1.00 0.00 O ATOM 0 H GLY A 13 0.331 -1.687 6.808 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.135 -1.199 9.701 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.172 -1.396 8.550 1.00 0.00 H new ATOM 209 N PHE A 14 -1.253 -3.487 10.166 1.00 0.00 N ATOM 210 CA PHE A 14 -1.414 -4.800 10.890 1.00 0.00 C ATOM 211 C PHE A 14 -2.888 -5.183 11.202 1.00 0.00 C ATOM 212 O PHE A 14 -3.134 -6.310 11.648 1.00 0.00 O ATOM 213 CB PHE A 14 -0.536 -4.849 12.200 1.00 0.00 C ATOM 214 CG PHE A 14 0.963 -4.465 12.055 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.283 -3.114 12.161 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.823 -5.311 11.364 1.00 0.00 C ATOM 217 CE1 PHE A 14 2.269 -2.582 11.370 1.00 0.00 C ATOM 218 CE2 PHE A 14 2.815 -4.771 10.581 1.00 0.00 C ATOM 219 CZ PHE A 14 2.984 -3.400 10.523 1.00 0.00 C ATOM 0 H PHE A 14 -1.930 -2.781 10.455 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.052 -5.553 10.190 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.987 -4.184 12.936 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.590 -5.859 12.607 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.756 -2.487 12.864 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.713 -6.383 11.442 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.484 -1.524 11.411 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.464 -5.419 10.010 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.676 -2.971 9.814 1.00 0.00 H new ATOM 229 N ARG A 15 -3.842 -4.254 10.968 1.00 0.00 N ATOM 230 CA ARG A 15 -5.264 -4.348 11.424 1.00 0.00 C ATOM 231 C ARG A 15 -6.242 -3.733 10.365 1.00 0.00 C ATOM 232 O ARG A 15 -7.229 -4.406 10.047 1.00 0.00 O ATOM 233 CB ARG A 15 -5.528 -3.769 12.861 1.00 0.00 C ATOM 234 CG ARG A 15 -4.545 -4.109 14.032 1.00 0.00 C ATOM 235 CD ARG A 15 -3.333 -3.167 14.189 1.00 0.00 C ATOM 236 NE ARG A 15 -3.682 -1.954 14.982 1.00 0.00 N ATOM 237 CZ ARG A 15 -2.852 -1.238 15.786 1.00 0.00 C ATOM 238 NH1 ARG A 15 -1.546 -1.472 15.978 1.00 0.00 N ATOM 239 NH2 ARG A 15 -3.380 -0.217 16.435 1.00 0.00 N ATOM 0 H ARG A 15 -3.650 -3.398 10.448 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.469 -5.415 11.510 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.564 -2.683 12.772 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.522 -4.097 13.166 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.107 -4.105 14.966 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.175 -5.124 13.887 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.518 -3.700 14.678 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.973 -2.868 13.204 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.646 -1.627 14.914 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.091 -2.248 15.497 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.008 -0.874 16.605 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.369 0.003 16.321 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.799 0.352 17.051 1.00 0.00 H new ATOM 253 N GLY A 16 -5.985 -2.496 9.855 1.00 0.00 N ATOM 254 CA GLY A 16 -6.876 -1.759 8.943 1.00 0.00 C ATOM 255 C GLY A 16 -7.861 -0.894 9.787 1.00 0.00 C ATOM 256 O GLY A 16 -8.997 -1.381 9.828 1.00 0.00 O ATOM 0 H GLY A 16 -5.133 -1.982 10.077 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.292 -1.123 8.278 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.430 -2.455 8.314 1.00 0.00 H new ATOM 260 N PRO A 17 -7.557 0.269 10.481 1.00 0.00 N ATOM 261 CA PRO A 17 -6.301 1.080 10.372 1.00 0.00 C ATOM 262 C PRO A 17 -5.048 0.402 11.014 1.00 0.00 C ATOM 263 O PRO A 17 -5.189 -0.427 11.921 1.00 0.00 O ATOM 264 CB PRO A 17 -6.698 2.435 10.990 1.00 0.00 C ATOM 265 CG PRO A 17 -7.838 2.126 11.952 1.00 0.00 C ATOM 266 CD PRO A 17 -8.580 0.989 11.267 1.00 0.00 C ATOM 0 HA PRO A 17 -5.959 1.191 9.343 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.856 2.890 11.512 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.014 3.140 10.221 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.467 1.830 12.933 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.482 2.992 12.103 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.050 0.330 11.997 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.374 1.369 10.624 1.00 0.00 H new ATOM 274 N GLY A 18 -3.852 0.760 10.495 1.00 0.00 N ATOM 275 CA GLY A 18 -2.596 0.020 10.737 1.00 0.00 C ATOM 276 C GLY A 18 -1.900 0.388 12.080 1.00 0.00 C ATOM 277 O GLY A 18 -2.306 -0.286 13.032 1.00 0.00 O ATOM 0 H GLY A 18 -3.732 1.575 9.893 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.808 -1.049 10.729 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.906 0.215 9.916 1.00 0.00 H new ATOM 281 N PRO A 19 -0.899 1.330 12.247 1.00 0.00 N ATOM 282 CA PRO A 19 -0.447 2.320 11.231 1.00 0.00 C ATOM 283 C PRO A 19 0.475 1.713 10.102 1.00 0.00 C ATOM 284 O PRO A 19 1.328 0.907 10.471 1.00 0.00 O ATOM 285 CB PRO A 19 0.203 3.432 12.054 1.00 0.00 C ATOM 286 CG PRO A 19 0.694 2.754 13.332 1.00 0.00 C ATOM 287 CD PRO A 19 -0.337 1.654 13.576 1.00 0.00 C ATOM 0 HA PRO A 19 -1.278 2.699 10.636 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.029 3.892 11.511 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.511 4.224 12.279 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.696 2.343 13.208 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.737 3.455 14.166 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.126 0.777 14.030 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.116 1.992 14.259 1.00 0.00 H new ATOM 295 N GLN A 20 0.469 1.992 8.761 1.00 0.00 N ATOM 296 CA GLN A 20 -0.429 2.963 8.048 1.00 0.00 C ATOM 297 C GLN A 20 -1.365 2.180 7.111 1.00 0.00 C ATOM 298 O GLN A 20 -1.115 2.012 5.916 1.00 0.00 O ATOM 299 CB GLN A 20 0.392 4.124 7.400 1.00 0.00 C ATOM 300 CG GLN A 20 0.840 5.249 8.387 1.00 0.00 C ATOM 301 CD GLN A 20 -0.260 6.260 8.778 1.00 0.00 C ATOM 302 OE1 GLN A 20 -0.366 7.340 8.198 1.00 0.00 O ATOM 303 NE2 GLN A 20 -1.101 5.923 9.752 1.00 0.00 N ATOM 0 H GLN A 20 1.114 1.529 8.121 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.083 3.487 8.746 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.279 3.702 6.928 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.207 4.574 6.608 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.221 4.782 9.295 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.669 5.795 7.937 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.001 5.024 10.224 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.846 6.563 10.027 1.00 0.00 H new ATOM 312 N LEU A 21 -2.485 1.730 7.729 1.00 0.00 N ATOM 313 CA LEU A 21 -3.649 1.039 7.081 1.00 0.00 C ATOM 314 C LEU A 21 -3.274 -0.372 6.589 1.00 0.00 C ATOM 315 O LEU A 21 -2.626 -0.579 5.564 1.00 0.00 O ATOM 316 CB LEU A 21 -4.477 1.835 6.007 1.00 0.00 C ATOM 317 CG LEU A 21 -4.878 3.337 6.268 1.00 0.00 C ATOM 318 CD1 LEU A 21 -5.451 3.990 4.992 1.00 0.00 C ATOM 319 CD2 LEU A 21 -5.842 3.585 7.461 1.00 0.00 C ATOM 320 OXT LEU A 21 -3.737 -1.356 7.425 1.00 0.00 O ATOM 0 H LEU A 21 -2.616 1.839 8.735 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.360 0.966 7.904 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.909 1.809 5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.399 1.280 5.833 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.938 3.809 6.554 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.719 5.025 5.202 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.701 3.962 4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.338 3.444 4.671 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.049 4.652 7.546 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.775 3.047 7.293 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.380 3.230 8.382 1.00 0.00 H new TER 333 LEU A 21