USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 PHE N :NH3+ -115:sc= -0.0481 (180deg=-0.155) USER MOD Single : A 9 SER OG : rot -50:sc= 0.455 USER MOD Single : A 12 MET CE :methyl 178:sc= 0 (180deg=-0.0048) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.831 USER MOD Single : A 18 GLN : amide:sc=-0.00926 X(o=-0.0093,f=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA PHE A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C PHE A 1 1.131 0.000 -2.451 1.00 0.00 C ATOM 4 O PHE A 1 -0.088 -0.029 -2.291 1.00 0.00 O ATOM 5 CB PHE A 1 2.908 -1.282 -1.266 1.00 0.00 C ATOM 6 CG PHE A 1 4.288 -1.116 -1.906 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.276 -0.468 -1.234 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.525 -1.617 -3.148 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.557 -0.314 -1.828 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.806 -1.463 -3.743 1.00 0.00 C ATOM 11 CZ PHE A 1 6.794 -0.815 -3.070 1.00 0.00 C ATOM 0 H1 PHE A 1 1.501 0.889 0.511 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.309 -0.086 -0.205 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.628 -0.803 0.587 1.00 0.00 H new ATOM 0 HA PHE A 1 2.696 0.892 -1.304 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.034 -1.638 -0.244 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.358 -2.052 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.087 -0.070 -0.248 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.740 -2.132 -3.682 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.342 0.200 -1.294 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.995 -1.860 -4.729 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.768 -0.698 -3.522 1.00 0.00 H new ATOM 21 N LEU A 2 1.733 0.033 -3.631 1.00 0.00 N ATOM 22 CA LEU A 2 0.963 0.023 -4.864 1.00 0.00 C ATOM 23 C LEU A 2 1.090 -1.349 -5.529 1.00 0.00 C ATOM 24 O LEU A 2 0.128 -2.113 -5.571 1.00 0.00 O ATOM 25 CB LEU A 2 1.382 1.185 -5.766 1.00 0.00 C ATOM 26 CG LEU A 2 0.775 1.197 -7.171 1.00 0.00 C ATOM 27 CD1 LEU A 2 -0.738 1.412 -7.112 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.467 2.233 -8.059 1.00 0.00 C ATOM 0 H LEU A 2 2.744 0.067 -3.760 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.095 0.178 -4.654 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.117 2.118 -5.269 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.468 1.172 -5.861 1.00 0.00 H new ATOM 0 HG LEU A 2 0.944 0.220 -7.625 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.145 1.416 -8.123 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.198 0.606 -6.540 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.951 2.367 -6.631 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.016 2.221 -9.051 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.351 3.224 -7.620 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.527 1.994 -8.139 1.00 0.00 H new ATOM 40 N PRO A 3 2.317 -1.626 -6.045 1.00 0.00 N ATOM 41 CA PRO A 3 2.575 -2.881 -6.730 1.00 0.00 C ATOM 42 C PRO A 3 2.695 -4.035 -5.733 1.00 0.00 C ATOM 43 O PRO A 3 2.042 -5.066 -5.889 1.00 0.00 O ATOM 44 CB PRO A 3 3.852 -2.643 -7.520 1.00 0.00 C ATOM 45 CG PRO A 3 4.512 -1.428 -6.888 1.00 0.00 C ATOM 46 CD PRO A 3 3.488 -0.755 -5.990 1.00 0.00 C ATOM 0 HA PRO A 3 1.761 -3.173 -7.393 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.508 -3.512 -7.473 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.633 -2.465 -8.573 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.388 -1.726 -6.312 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.857 -0.738 -7.658 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.860 -0.656 -4.970 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.252 0.249 -6.342 1.00 0.00 H new ATOM 54 N LEU A 4 3.535 -3.824 -4.730 1.00 0.00 N ATOM 55 CA LEU A 4 3.771 -4.845 -3.724 1.00 0.00 C ATOM 56 C LEU A 4 2.444 -5.214 -3.058 1.00 0.00 C ATOM 57 O LEU A 4 2.256 -6.352 -2.630 1.00 0.00 O ATOM 58 CB LEU A 4 4.847 -4.386 -2.737 1.00 0.00 C ATOM 59 CG LEU A 4 5.826 -5.463 -2.265 1.00 0.00 C ATOM 60 CD1 LEU A 4 5.085 -6.629 -1.610 1.00 0.00 C ATOM 61 CD2 LEU A 4 6.726 -5.927 -3.412 1.00 0.00 C ATOM 0 H LEU A 4 4.061 -2.961 -4.593 1.00 0.00 H new ATOM 0 HA LEU A 4 4.160 -5.752 -4.186 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.418 -3.582 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.353 -3.963 -1.862 1.00 0.00 H new ATOM 0 HG LEU A 4 6.473 -5.026 -1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.804 -7.380 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.524 -6.266 -0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.398 -7.074 -2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.412 -6.692 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.112 -6.340 -4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.296 -5.080 -3.793 1.00 0.00 H new ATOM 73 N LEU A 5 1.558 -4.232 -2.992 1.00 0.00 N ATOM 74 CA LEU A 5 0.260 -4.434 -2.370 1.00 0.00 C ATOM 75 C LEU A 5 -0.658 -5.173 -3.346 1.00 0.00 C ATOM 76 O LEU A 5 -1.201 -6.226 -3.017 1.00 0.00 O ATOM 77 CB LEU A 5 -0.311 -3.104 -1.876 1.00 0.00 C ATOM 78 CG LEU A 5 -1.015 -3.139 -0.518 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.232 -4.066 -0.555 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.038 -3.521 0.596 1.00 0.00 C ATOM 0 H LEU A 5 1.713 -3.293 -3.359 1.00 0.00 H new ATOM 0 HA LEU A 5 0.356 -5.061 -1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.502 -2.380 -1.823 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.018 -2.736 -2.620 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.380 -2.136 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.714 -4.073 0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.938 -3.710 -1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.912 -5.077 -0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.564 -3.539 1.551 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.378 -4.508 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.769 -2.789 0.639 1.00 0.00 H new ATOM 92 N ILE A 6 -0.804 -4.591 -4.527 1.00 0.00 N ATOM 93 CA ILE A 6 -1.648 -5.180 -5.553 1.00 0.00 C ATOM 94 C ILE A 6 -1.117 -6.570 -5.908 1.00 0.00 C ATOM 95 O ILE A 6 -1.894 -7.497 -6.132 1.00 0.00 O ATOM 96 CB ILE A 6 -1.766 -4.241 -6.755 1.00 0.00 C ATOM 97 CG1 ILE A 6 -0.392 -3.713 -7.175 1.00 0.00 C ATOM 98 CG2 ILE A 6 -2.753 -3.107 -6.471 1.00 0.00 C ATOM 99 CD1 ILE A 6 0.025 -4.285 -8.531 1.00 0.00 C ATOM 0 H ILE A 6 -0.352 -3.717 -4.797 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.664 -5.312 -5.181 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.163 -4.810 -7.595 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.418 -2.625 -7.228 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.349 -3.978 -6.421 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.818 -2.454 -7.342 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.736 -3.526 -6.257 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.409 -2.532 -5.611 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.005 -3.894 -8.805 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.073 -5.372 -8.468 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.705 -3.997 -9.287 1.00 0.00 H new ATOM 111 N LEU A 7 0.203 -6.671 -5.948 1.00 0.00 N ATOM 112 CA LEU A 7 0.847 -7.929 -6.287 1.00 0.00 C ATOM 113 C LEU A 7 0.559 -8.956 -5.190 1.00 0.00 C ATOM 114 O LEU A 7 0.169 -10.086 -5.480 1.00 0.00 O ATOM 115 CB LEU A 7 2.339 -7.714 -6.550 1.00 0.00 C ATOM 116 CG LEU A 7 3.126 -8.947 -6.998 1.00 0.00 C ATOM 117 CD1 LEU A 7 2.673 -9.413 -8.382 1.00 0.00 C ATOM 118 CD2 LEU A 7 4.633 -8.684 -6.946 1.00 0.00 C ATOM 0 H LEU A 7 0.844 -5.903 -5.751 1.00 0.00 H new ATOM 0 HA LEU A 7 0.437 -8.328 -7.215 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.446 -6.943 -7.313 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.796 -7.327 -5.639 1.00 0.00 H new ATOM 0 HG LEU A 7 2.916 -9.758 -6.301 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.248 -10.291 -8.677 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.613 -9.667 -8.352 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.834 -8.614 -9.106 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.169 -9.576 -7.269 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.880 -7.853 -7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.924 -8.436 -5.925 1.00 0.00 H new ATOM 130 N GLY A 8 0.761 -8.527 -3.953 1.00 0.00 N ATOM 131 CA GLY A 8 0.522 -9.393 -2.811 1.00 0.00 C ATOM 132 C GLY A 8 -0.905 -9.945 -2.831 1.00 0.00 C ATOM 133 O GLY A 8 -1.127 -11.112 -2.513 1.00 0.00 O ATOM 0 H GLY A 8 1.088 -7.590 -3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.235 -10.218 -2.820 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.688 -8.838 -1.888 1.00 0.00 H new ATOM 137 N SER A 9 -1.835 -9.079 -3.207 1.00 0.00 N ATOM 138 CA SER A 9 -3.233 -9.466 -3.276 1.00 0.00 C ATOM 139 C SER A 9 -3.586 -9.902 -4.700 1.00 0.00 C ATOM 140 O SER A 9 -4.746 -9.836 -5.103 1.00 0.00 O ATOM 141 CB SER A 9 -4.145 -8.321 -2.830 1.00 0.00 C ATOM 142 OG SER A 9 -5.497 -8.744 -2.675 1.00 0.00 O ATOM 0 H SER A 9 -1.647 -8.111 -3.467 1.00 0.00 H new ATOM 0 HA SER A 9 -3.389 -10.304 -2.597 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.782 -7.915 -1.886 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.099 -7.515 -3.562 1.00 0.00 H new ATOM 0 HG SER A 9 -5.783 -9.227 -3.478 1.00 0.00 H new ATOM 148 N LEU A 10 -2.564 -10.338 -5.421 1.00 0.00 N ATOM 149 CA LEU A 10 -2.751 -10.783 -6.791 1.00 0.00 C ATOM 150 C LEU A 10 -2.539 -12.297 -6.865 1.00 0.00 C ATOM 151 O LEU A 10 -1.404 -12.770 -6.839 1.00 0.00 O ATOM 152 CB LEU A 10 -1.851 -9.990 -7.741 1.00 0.00 C ATOM 153 CG LEU A 10 -2.535 -9.397 -8.975 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.079 -10.501 -9.883 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.621 -8.398 -8.573 1.00 0.00 C ATOM 0 H LEU A 10 -1.604 -10.393 -5.082 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.772 -10.587 -7.118 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.391 -9.177 -7.180 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.045 -10.643 -8.076 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.789 -8.847 -9.548 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.560 -10.053 -10.752 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.259 -11.139 -10.211 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.806 -11.099 -9.334 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.091 -7.992 -9.469 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.373 -8.902 -7.966 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.174 -7.587 -7.998 1.00 0.00 H new ATOM 167 N LEU A 11 -3.650 -13.014 -6.954 1.00 0.00 N ATOM 168 CA LEU A 11 -3.600 -14.464 -7.026 1.00 0.00 C ATOM 169 C LEU A 11 -4.918 -14.987 -7.601 1.00 0.00 C ATOM 170 O LEU A 11 -4.943 -15.542 -8.699 1.00 0.00 O ATOM 171 CB LEU A 11 -3.247 -15.057 -5.661 1.00 0.00 C ATOM 172 CG LEU A 11 -3.098 -16.579 -5.608 1.00 0.00 C ATOM 173 CD1 LEU A 11 -1.860 -17.036 -6.383 1.00 0.00 C ATOM 174 CD2 LEU A 11 -3.086 -17.079 -4.162 1.00 0.00 C ATOM 0 H LEU A 11 -4.590 -12.618 -6.978 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.807 -14.784 -7.701 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.313 -14.609 -5.323 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.018 -14.762 -4.949 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.965 -17.024 -6.095 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.777 -18.122 -6.329 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.950 -16.730 -7.425 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.970 -16.583 -5.947 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.979 -18.164 -4.153 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.250 -16.628 -3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.020 -16.802 -3.674 1.00 0.00 H new ATOM 186 N MET A 12 -5.980 -14.792 -6.834 1.00 0.00 N ATOM 187 CA MET A 12 -7.296 -15.251 -7.247 1.00 0.00 C ATOM 188 C MET A 12 -8.195 -14.071 -7.622 1.00 0.00 C ATOM 189 O MET A 12 -8.812 -14.070 -8.686 1.00 0.00 O ATOM 190 CB MET A 12 -7.941 -16.043 -6.108 1.00 0.00 C ATOM 191 CG MET A 12 -7.204 -17.364 -5.873 1.00 0.00 C ATOM 192 SD MET A 12 -7.956 -18.249 -4.517 1.00 0.00 S ATOM 193 CE MET A 12 -9.301 -19.048 -5.377 1.00 0.00 C ATOM 0 H MET A 12 -5.957 -14.322 -5.929 1.00 0.00 H new ATOM 0 HA MET A 12 -7.180 -15.888 -8.124 1.00 0.00 H new ATOM 0 HB2 MET A 12 -7.929 -15.448 -5.195 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.986 -16.243 -6.345 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.234 -17.973 -6.777 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.154 -17.170 -5.654 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.857 -19.675 -4.680 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.966 -18.292 -5.795 1.00 0.00 H new ATOM 0 HE3 MET A 12 -8.902 -19.666 -6.182 1.00 0.00 H new ATOM 203 N THR A 13 -8.240 -13.095 -6.727 1.00 0.00 N ATOM 204 CA THR A 13 -9.073 -11.923 -6.939 1.00 0.00 C ATOM 205 C THR A 13 -8.440 -10.694 -6.284 1.00 0.00 C ATOM 206 O THR A 13 -7.982 -10.761 -5.144 1.00 0.00 O ATOM 207 CB THR A 13 -10.475 -12.238 -6.415 1.00 0.00 C ATOM 208 OG1 THR A 13 -10.851 -13.419 -7.117 1.00 0.00 O ATOM 209 CG2 THR A 13 -11.510 -11.199 -6.852 1.00 0.00 C ATOM 0 H THR A 13 -7.713 -13.092 -5.854 1.00 0.00 H new ATOM 0 HA THR A 13 -9.154 -11.681 -7.999 1.00 0.00 H new ATOM 0 HB THR A 13 -10.452 -12.292 -5.327 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.749 -13.695 -6.836 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.488 -11.470 -6.454 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.223 -10.218 -6.474 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.558 -11.168 -7.941 1.00 0.00 H new ATOM 217 N PRO A 14 -8.435 -9.572 -7.052 1.00 0.00 N ATOM 218 CA PRO A 14 -7.865 -8.330 -6.558 1.00 0.00 C ATOM 219 C PRO A 14 -8.792 -7.668 -5.536 1.00 0.00 C ATOM 220 O PRO A 14 -9.899 -8.148 -5.296 1.00 0.00 O ATOM 221 CB PRO A 14 -7.644 -7.478 -7.798 1.00 0.00 C ATOM 222 CG PRO A 14 -8.522 -8.083 -8.881 1.00 0.00 C ATOM 223 CD PRO A 14 -8.971 -9.455 -8.405 1.00 0.00 C ATOM 0 HA PRO A 14 -6.928 -8.482 -6.022 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.915 -6.439 -7.611 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.595 -7.486 -8.096 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.384 -7.445 -9.074 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.971 -8.166 -9.818 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.058 -9.539 -8.409 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.588 -10.244 -9.052 1.00 0.00 H new ATOM 231 N PRO A 15 -8.293 -6.549 -4.947 1.00 0.00 N ATOM 232 CA PRO A 15 -9.066 -5.815 -3.960 1.00 0.00 C ATOM 233 C PRO A 15 -10.183 -5.009 -4.626 1.00 0.00 C ATOM 234 O PRO A 15 -10.221 -3.784 -4.514 1.00 0.00 O ATOM 235 CB PRO A 15 -8.053 -4.942 -3.237 1.00 0.00 C ATOM 236 CG PRO A 15 -6.838 -4.872 -4.148 1.00 0.00 C ATOM 237 CD PRO A 15 -6.985 -5.954 -5.205 1.00 0.00 C ATOM 0 HA PRO A 15 -9.581 -6.470 -3.257 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.458 -3.948 -3.049 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.791 -5.368 -2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.767 -3.890 -4.615 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.922 -5.020 -3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.932 -5.536 -6.210 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.190 -6.696 -5.126 1.00 0.00 H new ATOM 245 N VAL A 16 -11.065 -5.728 -5.304 1.00 0.00 N ATOM 246 CA VAL A 16 -12.181 -5.095 -5.986 1.00 0.00 C ATOM 247 C VAL A 16 -12.976 -4.257 -4.984 1.00 0.00 C ATOM 248 O VAL A 16 -13.325 -3.111 -5.265 1.00 0.00 O ATOM 249 CB VAL A 16 -13.033 -6.154 -6.689 1.00 0.00 C ATOM 250 CG1 VAL A 16 -12.298 -6.733 -7.900 1.00 0.00 C ATOM 251 CG2 VAL A 16 -13.445 -7.260 -5.717 1.00 0.00 C ATOM 0 H VAL A 16 -11.030 -6.743 -5.396 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.821 -4.419 -6.762 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.941 -5.669 -7.048 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.925 -7.483 -8.382 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.079 -5.934 -8.608 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.366 -7.195 -7.574 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -14.050 -7.999 -6.242 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -12.554 -7.740 -5.314 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -14.026 -6.830 -4.901 1.00 0.00 H new ATOM 261 N ILE A 17 -13.241 -4.860 -3.834 1.00 0.00 N ATOM 262 CA ILE A 17 -13.991 -4.184 -2.789 1.00 0.00 C ATOM 263 C ILE A 17 -13.415 -2.783 -2.579 1.00 0.00 C ATOM 264 O ILE A 17 -14.156 -1.836 -2.320 1.00 0.00 O ATOM 265 CB ILE A 17 -14.023 -5.034 -1.517 1.00 0.00 C ATOM 266 CG1 ILE A 17 -14.715 -6.375 -1.771 1.00 0.00 C ATOM 267 CG2 ILE A 17 -14.667 -4.266 -0.361 1.00 0.00 C ATOM 268 CD1 ILE A 17 -14.060 -7.492 -0.955 1.00 0.00 C ATOM 0 H ILE A 17 -12.949 -5.810 -3.603 1.00 0.00 H new ATOM 0 HA ILE A 17 -15.032 -4.059 -3.087 1.00 0.00 H new ATOM 0 HB ILE A 17 -12.996 -5.252 -1.226 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -15.770 -6.299 -1.509 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.666 -6.618 -2.832 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.677 -4.892 0.531 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.094 -3.360 -0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.689 -3.997 -0.627 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.570 -8.435 -1.153 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.011 -7.581 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.132 -7.257 0.107 1.00 0.00 H new ATOM 280 N GLN A 18 -12.098 -2.696 -2.697 1.00 0.00 N ATOM 281 CA GLN A 18 -11.413 -1.428 -2.511 1.00 0.00 C ATOM 282 C GLN A 18 -11.250 -0.711 -3.853 1.00 0.00 C ATOM 283 O GLN A 18 -11.405 0.506 -3.934 1.00 0.00 O ATOM 284 CB GLN A 18 -10.058 -1.631 -1.831 1.00 0.00 C ATOM 285 CG GLN A 18 -10.223 -2.324 -0.476 1.00 0.00 C ATOM 286 CD GLN A 18 -8.862 -2.611 0.162 1.00 0.00 C ATOM 287 OE1 GLN A 18 -8.118 -1.716 0.526 1.00 0.00 O ATOM 288 NE2 GLN A 18 -8.581 -3.906 0.277 1.00 0.00 N ATOM 0 H GLN A 18 -11.488 -3.482 -2.919 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.021 -0.802 -1.857 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.411 -2.229 -2.473 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.568 -0.667 -1.693 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.815 -1.695 0.189 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.772 -3.257 -0.605 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.250 -4.604 -0.049 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.697 -4.201 0.691 1.00 0.00 H new ATOM 297 N ALA A 19 -10.940 -1.497 -4.874 1.00 0.00 N ATOM 298 CA ALA A 19 -10.751 -0.953 -6.208 1.00 0.00 C ATOM 299 C ALA A 19 -12.006 -0.183 -6.622 1.00 0.00 C ATOM 300 O ALA A 19 -11.919 0.960 -7.068 1.00 0.00 O ATOM 301 CB ALA A 19 -10.414 -2.086 -7.179 1.00 0.00 C ATOM 0 H ALA A 19 -10.815 -2.507 -4.804 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.915 -0.253 -6.222 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.272 -1.678 -8.180 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.498 -2.581 -6.856 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.231 -2.807 -7.194 1.00 0.00 H new ATOM 307 N ILE A 20 -13.145 -0.841 -6.462 1.00 0.00 N ATOM 308 CA ILE A 20 -14.412 -0.251 -6.858 1.00 0.00 C ATOM 309 C ILE A 20 -14.700 0.967 -5.978 1.00 0.00 C ATOM 310 O ILE A 20 -15.258 1.958 -6.447 1.00 0.00 O ATOM 311 CB ILE A 20 -15.523 -1.303 -6.835 1.00 0.00 C ATOM 312 CG1 ILE A 20 -15.724 -1.858 -5.423 1.00 0.00 C ATOM 313 CG2 ILE A 20 -15.250 -2.411 -7.854 1.00 0.00 C ATOM 314 CD1 ILE A 20 -16.681 -0.976 -4.619 1.00 0.00 C ATOM 0 H ILE A 20 -13.217 -1.777 -6.063 1.00 0.00 H new ATOM 0 HA ILE A 20 -14.362 0.104 -7.887 1.00 0.00 H new ATOM 0 HB ILE A 20 -16.456 -0.821 -7.127 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -16.119 -2.872 -5.480 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -14.763 -1.919 -4.912 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -16.054 -3.146 -7.817 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -15.197 -1.981 -8.854 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -14.304 -2.897 -7.618 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -16.807 -1.392 -3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -16.271 0.031 -4.544 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -17.648 -0.937 -5.120 1.00 0.00 H new ATOM 326 N HIS A 21 -14.307 0.854 -4.718 1.00 0.00 N ATOM 327 CA HIS A 21 -14.540 1.922 -3.762 1.00 0.00 C ATOM 328 C HIS A 21 -13.762 3.169 -4.186 1.00 0.00 C ATOM 329 O HIS A 21 -14.320 4.264 -4.246 1.00 0.00 O ATOM 330 CB HIS A 21 -14.200 1.465 -2.342 1.00 0.00 C ATOM 331 CG HIS A 21 -13.942 2.597 -1.377 1.00 0.00 C ATOM 332 ND1 HIS A 21 -14.950 3.411 -0.890 1.00 0.00 N ATOM 333 CD2 HIS A 21 -12.782 3.042 -0.815 1.00 0.00 C ATOM 334 CE1 HIS A 21 -14.409 4.302 -0.072 1.00 0.00 C ATOM 335 NE2 HIS A 21 -13.065 4.072 -0.027 1.00 0.00 N ATOM 0 H HIS A 21 -13.828 0.038 -4.337 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.598 2.182 -3.753 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -15.020 0.857 -1.961 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -13.319 0.825 -2.379 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -11.799 2.627 -0.983 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -14.939 5.075 0.465 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -12.389 4.604 0.522 1.00 0.00 H new ATOM 344 N ASP A 22 -12.484 2.962 -4.468 1.00 0.00 N ATOM 345 CA ASP A 22 -11.619 4.058 -4.871 1.00 0.00 C ATOM 346 C ASP A 22 -12.126 4.644 -6.190 1.00 0.00 C ATOM 347 O ASP A 22 -12.080 5.856 -6.394 1.00 0.00 O ATOM 348 CB ASP A 22 -10.184 3.576 -5.089 1.00 0.00 C ATOM 349 CG ASP A 22 -9.298 3.599 -3.841 1.00 0.00 C ATOM 350 OD1 ASP A 22 -9.000 4.720 -3.377 1.00 0.00 O ATOM 351 OD2 ASP A 22 -8.939 2.494 -3.380 1.00 0.00 O ATOM 0 H ASP A 22 -12.027 2.051 -4.425 1.00 0.00 H new ATOM 0 HA ASP A 22 -11.632 4.806 -4.078 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.214 2.558 -5.477 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.721 4.196 -5.857 1.00 0.00 H new ATOM 356 N ALA A 23 -12.598 3.755 -7.053 1.00 0.00 N ATOM 357 CA ALA A 23 -13.108 4.168 -8.349 1.00 0.00 C ATOM 358 C ALA A 23 -14.250 5.166 -8.149 1.00 0.00 C ATOM 359 O ALA A 23 -14.365 6.141 -8.891 1.00 0.00 O ATOM 360 CB ALA A 23 -13.543 2.935 -9.143 1.00 0.00 C ATOM 0 H ALA A 23 -12.638 2.751 -6.879 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.330 4.669 -8.925 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.926 3.245 -10.115 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.689 2.273 -9.283 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -14.325 2.408 -8.597 1.00 0.00 H new