USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=5 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 Set 1.1: A 2 SER OG : rot 34:sc= 0.378 USER MOD Set 1.2: A 3 MET CE :methyl -138:sc= -0.0941 (180deg=-2.41!) 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 1:sc= 1.13 USER MOD Single : A 12 TYR OH : rot -84:sc= 0.0263 USER MOD Single : A 20 GLN : amide:sc= -0.696 K(o=-0.7,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.935 4.364 -0.057 1.00 0.00 N ATOM 2 CA SER A 1 2.786 3.771 0.651 1.00 0.00 C ATOM 3 C SER A 1 2.428 4.672 1.851 1.00 0.00 C ATOM 4 O SER A 1 3.281 4.919 2.714 1.00 0.00 O ATOM 5 CB SER A 1 3.144 2.356 1.118 1.00 0.00 C ATOM 6 OG SER A 1 3.408 1.513 0.005 1.00 0.00 O ATOM 0 H1 SER A 1 4.188 3.766 -0.870 1.00 0.00 H new ATOM 0 H2 SER A 1 3.683 5.316 -0.392 1.00 0.00 H new ATOM 0 H3 SER A 1 4.746 4.429 0.591 1.00 0.00 H new ATOM 0 HA SER A 1 1.925 3.702 -0.013 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.018 2.392 1.769 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.325 1.944 1.707 1.00 0.00 H new ATOM 0 HG SER A 1 3.636 0.614 0.322 1.00 0.00 H new ATOM 13 N SER A 2 1.176 5.200 1.865 1.00 0.00 N ATOM 14 CA SER A 2 0.650 6.093 2.939 1.00 0.00 C ATOM 15 C SER A 2 -0.898 6.145 2.859 1.00 0.00 C ATOM 16 O SER A 2 -1.455 6.524 1.823 1.00 0.00 O ATOM 17 CB SER A 2 1.188 7.545 2.866 1.00 0.00 C ATOM 18 OG SER A 2 0.875 8.133 1.610 1.00 0.00 O ATOM 0 H SER A 2 0.496 5.018 1.127 1.00 0.00 H new ATOM 0 HA SER A 2 0.994 5.665 3.881 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.755 8.140 3.670 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.268 7.546 3.015 1.00 0.00 H new ATOM 0 HG SER A 2 0.008 7.798 1.299 1.00 0.00 H new ATOM 24 N MET A 3 -1.568 5.810 3.981 1.00 0.00 N ATOM 25 CA MET A 3 -2.959 6.263 4.353 1.00 0.00 C ATOM 26 C MET A 3 -4.076 6.470 3.265 1.00 0.00 C ATOM 27 O MET A 3 -4.875 7.416 3.313 1.00 0.00 O ATOM 28 CB MET A 3 -2.836 7.416 5.398 1.00 0.00 C ATOM 29 CG MET A 3 -2.244 8.792 4.996 1.00 0.00 C ATOM 30 SD MET A 3 -3.293 9.705 3.832 1.00 0.00 S ATOM 31 CE MET A 3 -2.546 9.366 2.215 1.00 0.00 C ATOM 0 H MET A 3 -1.158 5.198 4.687 1.00 0.00 H new ATOM 0 HA MET A 3 -3.415 5.367 4.775 1.00 0.00 H new ATOM 0 HB2 MET A 3 -3.836 7.600 5.791 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.234 7.037 6.224 1.00 0.00 H new ATOM 0 HG2 MET A 3 -2.098 9.394 5.893 1.00 0.00 H new ATOM 0 HG3 MET A 3 -1.261 8.641 4.549 1.00 0.00 H new ATOM 0 HE1 MET A 3 -2.526 10.282 1.624 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.528 9.001 2.354 1.00 0.00 H new ATOM 0 HE3 MET A 3 -3.134 8.611 1.694 1.00 0.00 H new ATOM 41 N LYS A 4 -4.145 5.513 2.325 1.00 0.00 N ATOM 42 CA LYS A 4 -5.202 5.457 1.261 1.00 0.00 C ATOM 43 C LYS A 4 -6.528 4.800 1.773 1.00 0.00 C ATOM 44 O LYS A 4 -7.596 5.362 1.512 1.00 0.00 O ATOM 45 CB LYS A 4 -4.668 4.796 -0.037 1.00 0.00 C ATOM 46 CG LYS A 4 -3.585 5.578 -0.848 1.00 0.00 C ATOM 47 CD LYS A 4 -3.003 4.857 -2.085 1.00 0.00 C ATOM 48 CE LYS A 4 -1.935 3.775 -1.808 1.00 0.00 C ATOM 49 NZ LYS A 4 -1.523 3.115 -3.056 1.00 0.00 N ATOM 0 H LYS A 4 -3.474 4.747 2.268 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.459 6.486 1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.254 3.822 0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.517 4.614 -0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.019 6.523 -1.175 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.763 5.821 -0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.826 4.394 -2.630 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.567 5.607 -2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.068 4.228 -1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.333 3.034 -1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.805 2.392 -2.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.349 2.664 -3.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.123 3.821 -3.706 1.00 0.00 H new ATOM 63 N LEU A 5 -6.461 3.652 2.507 1.00 0.00 N ATOM 64 CA LEU A 5 -7.608 2.881 3.100 1.00 0.00 C ATOM 65 C LEU A 5 -8.555 2.228 2.041 1.00 0.00 C ATOM 66 O LEU A 5 -9.777 2.427 2.005 1.00 0.00 O ATOM 67 CB LEU A 5 -8.366 3.605 4.274 1.00 0.00 C ATOM 68 CG LEU A 5 -7.576 3.937 5.597 1.00 0.00 C ATOM 69 CD1 LEU A 5 -8.204 5.117 6.378 1.00 0.00 C ATOM 70 CD2 LEU A 5 -7.381 2.725 6.550 1.00 0.00 C ATOM 0 H LEU A 5 -5.564 3.213 2.715 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.117 2.042 3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.763 4.542 3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.221 2.986 4.546 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.586 4.226 5.244 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.623 5.306 7.281 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.203 6.009 5.752 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.229 4.868 6.652 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.828 3.043 7.434 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.355 2.338 6.850 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.823 1.943 6.035 1.00 0.00 H new ATOM 82 N SER A 6 -7.930 1.358 1.217 1.00 0.00 N ATOM 83 CA SER A 6 -8.561 0.147 0.628 1.00 0.00 C ATOM 84 C SER A 6 -7.399 -0.841 0.320 1.00 0.00 C ATOM 85 O SER A 6 -6.861 -0.876 -0.797 1.00 0.00 O ATOM 86 CB SER A 6 -9.423 0.474 -0.615 1.00 0.00 C ATOM 87 OG SER A 6 -10.554 1.240 -0.230 1.00 0.00 O ATOM 0 H SER A 6 -6.957 1.476 0.935 1.00 0.00 H new ATOM 0 HA SER A 6 -9.268 -0.303 1.325 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.830 1.026 -1.345 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.745 -0.449 -1.098 1.00 0.00 H new ATOM 0 HG SER A 6 -10.526 1.402 0.736 1.00 0.00 H new ATOM 93 N PHE A 7 -6.946 -1.585 1.367 1.00 0.00 N ATOM 94 CA PHE A 7 -5.681 -2.378 1.347 1.00 0.00 C ATOM 95 C PHE A 7 -5.861 -3.664 2.226 1.00 0.00 C ATOM 96 O PHE A 7 -6.920 -3.911 2.820 1.00 0.00 O ATOM 97 CB PHE A 7 -4.437 -1.459 1.709 1.00 0.00 C ATOM 98 CG PHE A 7 -3.265 -1.524 0.697 1.00 0.00 C ATOM 99 CD1 PHE A 7 -2.345 -2.571 0.722 1.00 0.00 C ATOM 100 CD2 PHE A 7 -3.143 -0.554 -0.291 1.00 0.00 C ATOM 101 CE1 PHE A 7 -1.380 -2.680 -0.261 1.00 0.00 C ATOM 102 CE2 PHE A 7 -2.157 -0.652 -1.253 1.00 0.00 C ATOM 103 CZ PHE A 7 -1.282 -1.718 -1.244 1.00 0.00 C ATOM 0 H PHE A 7 -7.449 -1.653 2.252 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.457 -2.740 0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.776 -0.426 1.785 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.065 -1.746 2.693 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.387 -3.302 1.516 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.825 0.283 -0.307 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.701 -3.520 -0.259 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.071 0.109 -2.015 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.521 -1.799 -2.006 1.00 0.00 H new ATOM 113 N ARG A 8 -4.791 -4.487 2.278 1.00 0.00 N ATOM 114 CA ARG A 8 -4.704 -5.754 3.041 1.00 0.00 C ATOM 115 C ARG A 8 -4.595 -5.460 4.584 1.00 0.00 C ATOM 116 O ARG A 8 -5.428 -6.029 5.285 1.00 0.00 O ATOM 117 CB ARG A 8 -3.505 -6.642 2.591 1.00 0.00 C ATOM 118 CG ARG A 8 -3.376 -7.104 1.113 1.00 0.00 C ATOM 119 CD ARG A 8 -2.714 -6.098 0.134 1.00 0.00 C ATOM 120 NE ARG A 8 -3.683 -5.243 -0.610 1.00 0.00 N ATOM 121 CZ ARG A 8 -4.234 -5.505 -1.825 1.00 0.00 C ATOM 122 NH1 ARG A 8 -4.021 -6.600 -2.568 1.00 0.00 N ATOM 123 NH2 ARG A 8 -5.057 -4.597 -2.318 1.00 0.00 N ATOM 0 H ARG A 8 -3.931 -4.280 1.771 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.620 -6.308 2.834 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.592 -6.100 2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.520 -7.540 3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.801 -8.030 1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.373 -7.339 0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.035 -5.455 0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.109 -6.651 -0.584 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.961 -4.371 -0.161 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.395 -7.331 -2.231 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.485 -6.702 -3.471 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.253 -3.746 -1.790 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.496 -4.746 -3.226 1.00 0.00 H new ATOM 137 N ALA A 9 -3.738 -4.623 5.243 1.00 0.00 N ATOM 138 CA ALA A 9 -2.490 -4.007 4.723 1.00 0.00 C ATOM 139 C ALA A 9 -1.284 -4.957 5.016 1.00 0.00 C ATOM 140 O ALA A 9 -1.441 -6.184 5.077 1.00 0.00 O ATOM 141 CB ALA A 9 -2.498 -2.538 5.227 1.00 0.00 C ATOM 0 H ALA A 9 -3.916 -4.348 6.209 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.398 -3.911 3.641 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.601 -2.028 4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.380 -2.026 4.842 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.519 -2.527 6.317 1.00 0.00 H new ATOM 147 N ARG A 10 -0.070 -4.391 5.049 1.00 0.00 N ATOM 148 CA ARG A 10 1.183 -5.055 4.584 1.00 0.00 C ATOM 149 C ARG A 10 2.312 -5.076 5.639 1.00 0.00 C ATOM 150 O ARG A 10 3.023 -6.082 5.727 1.00 0.00 O ATOM 151 CB ARG A 10 1.650 -4.366 3.246 1.00 0.00 C ATOM 152 CG ARG A 10 0.769 -4.501 1.972 1.00 0.00 C ATOM 153 CD ARG A 10 0.705 -5.861 1.230 1.00 0.00 C ATOM 154 NE ARG A 10 0.003 -6.894 2.042 1.00 0.00 N ATOM 155 CZ ARG A 10 -0.151 -8.205 1.728 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.135 -8.771 0.547 1.00 0.00 N ATOM 157 NH2 ARG A 10 -0.640 -8.993 2.667 1.00 0.00 N ATOM 0 H ARG A 10 0.085 -3.447 5.402 1.00 0.00 H new ATOM 0 HA ARG A 10 0.956 -6.107 4.408 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.770 -3.302 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.638 -4.757 3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.250 -4.232 2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.113 -3.754 1.256 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.190 -5.733 0.278 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.716 -6.200 1.003 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.404 -6.584 2.925 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.505 -8.202 -0.215 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.017 -9.770 0.410 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.883 -8.608 3.580 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.775 -9.987 2.480 1.00 0.00 H new ATOM 171 N ALA A 11 2.518 -3.944 6.354 1.00 0.00 N ATOM 172 CA ALA A 11 3.781 -3.603 7.061 1.00 0.00 C ATOM 173 C ALA A 11 3.655 -2.884 8.437 1.00 0.00 C ATOM 174 O ALA A 11 4.642 -2.886 9.180 1.00 0.00 O ATOM 175 CB ALA A 11 4.605 -2.695 6.122 1.00 0.00 C ATOM 0 H ALA A 11 1.799 -3.228 6.459 1.00 0.00 H new ATOM 0 HA ALA A 11 4.245 -4.561 7.295 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.542 -2.423 6.608 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.818 -3.228 5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.037 -1.792 5.899 1.00 0.00 H new ATOM 181 N TYR A 12 2.506 -2.242 8.740 1.00 0.00 N ATOM 182 CA TYR A 12 2.379 -1.172 9.767 1.00 0.00 C ATOM 183 C TYR A 12 2.183 -1.727 11.205 1.00 0.00 C ATOM 184 O TYR A 12 2.908 -1.248 12.085 1.00 0.00 O ATOM 185 CB TYR A 12 1.303 -0.130 9.340 1.00 0.00 C ATOM 186 CG TYR A 12 1.511 0.523 7.948 1.00 0.00 C ATOM 187 CD1 TYR A 12 2.323 1.638 7.784 1.00 0.00 C ATOM 188 CD2 TYR A 12 0.952 -0.076 6.822 1.00 0.00 C ATOM 189 CE1 TYR A 12 2.579 2.129 6.518 1.00 0.00 C ATOM 190 CE2 TYR A 12 1.221 0.415 5.562 1.00 0.00 C ATOM 191 CZ TYR A 12 2.051 1.505 5.409 1.00 0.00 C ATOM 192 OH TYR A 12 2.344 1.985 4.160 1.00 0.00 O ATOM 0 H TYR A 12 1.624 -2.452 8.273 1.00 0.00 H new ATOM 0 HA TYR A 12 3.331 -0.643 9.817 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.328 -0.618 9.350 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.272 0.660 10.090 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.755 2.122 8.647 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.303 -0.932 6.937 1.00 0.00 H new ATOM 0 HE1 TYR A 12 3.196 3.007 6.397 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.781 -0.055 4.695 1.00 0.00 H new ATOM 0 HH TYR A 12 1.736 2.722 3.942 1.00 0.00 H new ATOM 202 N GLY A 13 1.252 -2.689 11.446 1.00 0.00 N ATOM 203 CA GLY A 13 0.960 -3.188 12.817 1.00 0.00 C ATOM 204 C GLY A 13 -0.326 -4.013 13.036 1.00 0.00 C ATOM 205 O GLY A 13 -0.292 -5.048 13.707 1.00 0.00 O ATOM 0 H GLY A 13 0.695 -3.131 10.715 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.805 -3.798 13.136 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.920 -2.326 13.483 1.00 0.00 H new ATOM 209 N PHE A 14 -1.452 -3.451 12.567 1.00 0.00 N ATOM 210 CA PHE A 14 -2.830 -3.675 13.102 1.00 0.00 C ATOM 211 C PHE A 14 -3.796 -3.659 11.877 1.00 0.00 C ATOM 212 O PHE A 14 -4.450 -2.653 11.569 1.00 0.00 O ATOM 213 CB PHE A 14 -3.177 -2.599 14.203 1.00 0.00 C ATOM 214 CG PHE A 14 -2.650 -1.144 14.025 1.00 0.00 C ATOM 215 CD1 PHE A 14 -1.364 -0.872 14.490 1.00 0.00 C ATOM 216 CD2 PHE A 14 -3.190 -0.340 13.031 1.00 0.00 C ATOM 217 CE1 PHE A 14 -0.557 0.002 13.804 1.00 0.00 C ATOM 218 CE2 PHE A 14 -2.378 0.540 12.355 1.00 0.00 C ATOM 219 CZ PHE A 14 -1.044 0.653 12.694 1.00 0.00 C ATOM 0 H PHE A 14 -1.441 -2.804 11.778 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.924 -4.635 13.610 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.263 -2.549 14.284 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.803 -2.971 15.157 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.003 -1.348 15.389 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.241 -0.405 12.790 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.456 0.178 14.134 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.784 1.144 11.557 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.382 1.253 12.087 1.00 0.00 H new ATOM 229 N ARG A 15 -3.780 -4.764 11.100 1.00 0.00 N ATOM 230 CA ARG A 15 -3.706 -4.651 9.615 1.00 0.00 C ATOM 231 C ARG A 15 -5.000 -5.224 9.003 1.00 0.00 C ATOM 232 O ARG A 15 -5.340 -6.387 9.244 1.00 0.00 O ATOM 233 CB ARG A 15 -2.450 -5.344 9.024 1.00 0.00 C ATOM 234 CG ARG A 15 -1.056 -4.788 9.471 1.00 0.00 C ATOM 235 CD ARG A 15 0.178 -5.238 8.691 1.00 0.00 C ATOM 236 NE ARG A 15 0.604 -6.640 8.979 1.00 0.00 N ATOM 237 CZ ARG A 15 0.729 -7.655 8.084 1.00 0.00 C ATOM 238 NH1 ARG A 15 0.493 -7.580 6.767 1.00 0.00 N ATOM 239 NH2 ARG A 15 1.117 -8.824 8.556 1.00 0.00 N ATOM 0 H ARG A 15 -3.816 -5.719 11.456 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.612 -3.596 9.358 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.492 -6.402 9.284 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.508 -5.281 7.937 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.101 -3.700 9.427 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.908 -5.059 10.516 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.025 -5.143 7.624 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.004 -4.565 8.919 1.00 0.00 H new ATOM 0 HE ARG A 15 0.825 -6.859 9.950 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.189 -6.699 6.353 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.617 -8.404 6.179 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.308 -8.934 9.552 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.226 -9.618 7.925 1.00 0.00 H new ATOM 253 N GLY A 16 -5.676 -4.363 8.223 1.00 0.00 N ATOM 254 CA GLY A 16 -6.961 -4.657 7.557 1.00 0.00 C ATOM 255 C GLY A 16 -8.183 -4.456 8.507 1.00 0.00 C ATOM 256 O GLY A 16 -8.679 -5.524 8.883 1.00 0.00 O ATOM 0 H GLY A 16 -5.338 -3.420 8.032 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.072 -4.012 6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.952 -5.685 7.193 1.00 0.00 H new ATOM 260 N PRO A 17 -8.710 -3.239 8.934 1.00 0.00 N ATOM 261 CA PRO A 17 -8.292 -1.869 8.497 1.00 0.00 C ATOM 262 C PRO A 17 -6.910 -1.484 9.078 1.00 0.00 C ATOM 263 O PRO A 17 -6.730 -1.556 10.299 1.00 0.00 O ATOM 264 CB PRO A 17 -9.420 -0.940 8.973 1.00 0.00 C ATOM 265 CG PRO A 17 -10.610 -1.866 9.173 1.00 0.00 C ATOM 266 CD PRO A 17 -9.979 -3.153 9.689 1.00 0.00 C ATOM 0 HA PRO A 17 -8.159 -1.801 7.417 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -9.152 -0.431 9.899 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.637 -0.167 8.236 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -11.323 -1.454 9.888 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.151 -2.030 8.241 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.805 -3.112 10.764 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.617 -4.017 9.502 1.00 0.00 H new ATOM 274 N GLY A 18 -5.962 -1.152 8.182 1.00 0.00 N ATOM 275 CA GLY A 18 -4.524 -1.082 8.512 1.00 0.00 C ATOM 276 C GLY A 18 -3.938 0.299 8.205 1.00 0.00 C ATOM 277 O GLY A 18 -3.240 0.324 7.186 1.00 0.00 O ATOM 0 H GLY A 18 -6.170 -0.925 7.210 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.382 -1.311 9.568 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.984 -1.841 7.946 1.00 0.00 H new ATOM 281 N PRO A 19 -4.022 1.391 9.050 1.00 0.00 N ATOM 282 CA PRO A 19 -3.199 2.602 8.849 1.00 0.00 C ATOM 283 C PRO A 19 -1.637 2.384 8.923 1.00 0.00 C ATOM 284 O PRO A 19 -1.220 1.640 9.808 1.00 0.00 O ATOM 285 CB PRO A 19 -3.694 3.592 9.904 1.00 0.00 C ATOM 286 CG PRO A 19 -5.147 3.198 10.136 1.00 0.00 C ATOM 287 CD PRO A 19 -5.130 1.679 10.006 1.00 0.00 C ATOM 0 HA PRO A 19 -3.326 2.964 7.829 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.111 3.520 10.822 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.612 4.621 9.554 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.496 3.513 11.120 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.809 3.656 9.401 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.955 1.201 10.970 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.083 1.303 9.632 1.00 0.00 H new ATOM 295 N GLN A 20 -0.677 2.924 8.132 1.00 0.00 N ATOM 296 CA GLN A 20 -0.890 3.864 6.979 1.00 0.00 C ATOM 297 C GLN A 20 -0.851 3.117 5.617 1.00 0.00 C ATOM 298 O GLN A 20 -0.079 3.444 4.708 1.00 0.00 O ATOM 299 CB GLN A 20 0.024 5.120 7.142 1.00 0.00 C ATOM 300 CG GLN A 20 -0.406 6.139 8.243 1.00 0.00 C ATOM 301 CD GLN A 20 0.121 5.776 9.641 1.00 0.00 C ATOM 302 OE1 GLN A 20 1.261 6.075 9.992 1.00 0.00 O ATOM 303 NE2 GLN A 20 -0.689 5.097 10.443 1.00 0.00 N ATOM 0 H GLN A 20 0.311 2.714 8.277 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.901 4.270 6.986 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.037 4.782 7.363 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.064 5.643 6.186 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.045 7.131 7.972 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.494 6.193 8.274 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.631 4.859 10.133 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.370 4.813 11.369 1.00 0.00 H new ATOM 312 N LEU A 21 -1.825 2.191 5.480 1.00 0.00 N ATOM 313 CA LEU A 21 -2.549 1.927 4.212 1.00 0.00 C ATOM 314 C LEU A 21 -3.996 1.598 4.611 1.00 0.00 C ATOM 315 O LEU A 21 -4.423 0.466 4.846 1.00 0.00 O ATOM 316 CB LEU A 21 -1.909 0.845 3.284 1.00 0.00 C ATOM 317 CG LEU A 21 -0.571 1.179 2.537 1.00 0.00 C ATOM 318 CD1 LEU A 21 0.069 -0.097 1.944 1.00 0.00 C ATOM 319 CD2 LEU A 21 -0.696 2.260 1.425 1.00 0.00 C ATOM 320 OXT LEU A 21 -4.758 2.733 4.694 1.00 0.00 O ATOM 0 H LEU A 21 -2.135 1.600 6.251 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.495 2.813 3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.735 -0.045 3.888 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.649 0.579 2.530 1.00 0.00 H new ATOM 0 HG LEU A 21 0.072 1.605 3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.995 0.165 1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.285 -0.802 2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.621 -0.554 1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.279 2.424 0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.402 1.922 0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.052 3.193 1.863 1.00 0.00 H new TER 333 LEU A 21