USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 213 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+ -173:sc= -0.444 (180deg=-0.564) USER MOD Single : A 9 SER OG : rot -46:sc= 0.458 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.19! USER MOD Single : A 18 GLN : amide:sc= -0.741 K(o=-0.74,f=-0.15) USER MOD Single : A 21 HIS : no HE2:sc= -0.722 K(o=-0.72,f=-2.1!) USER MOD Single : A 24 GLN : amide:sc= -1.08 X(o=-1.1,f=-1.4!) 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 1.504 -0.447 -3.535 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 2.078 -2.566 -1.228 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.648 -3.133 -2.387 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.769 -3.141 -0.034 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.877 -4.325 -2.352 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.998 -4.333 0.001 1.00 0.00 C ATOM 11 CZ PHE A 1 0.568 -4.900 -1.159 1.00 0.00 C ATOM 0 H1 PHE A 1 1.980 0.120 0.799 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.640 0.783 -0.006 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.818 -0.902 0.100 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 3.525 -1.287 -2.165 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.587 -1.275 -0.413 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.893 -2.676 -3.335 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.110 -2.691 0.887 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.536 -4.775 -3.273 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.753 -4.790 0.948 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.019 -5.806 -1.132 1.00 0.00 H new ATOM 21 N LEU A 2 -0.071 0.506 -2.222 1.00 0.00 N ATOM 22 CA LEU A 2 -1.078 0.547 -3.269 1.00 0.00 C ATOM 23 C LEU A 2 -2.421 0.959 -2.663 1.00 0.00 C ATOM 24 O LEU A 2 -3.075 1.875 -3.159 1.00 0.00 O ATOM 25 CB LEU A 2 -1.124 -0.785 -4.020 1.00 0.00 C ATOM 26 CG LEU A 2 -0.968 -0.704 -5.540 1.00 0.00 C ATOM 27 CD1 LEU A 2 -0.887 -2.102 -6.157 1.00 0.00 C ATOM 28 CD2 LEU A 2 -2.086 0.134 -6.162 1.00 0.00 C ATOM 0 H LEU A 2 -0.371 0.891 -1.327 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.821 1.298 -4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.336 -1.428 -3.628 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.073 -1.272 -3.798 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.028 -0.199 -5.761 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.776 -2.017 -7.238 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.028 -2.632 -5.745 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.798 -2.654 -5.928 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.951 0.175 -7.243 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.051 -0.319 -5.934 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.054 1.144 -5.753 1.00 0.00 H new ATOM 40 N PRO A 3 -2.803 0.243 -1.571 1.00 0.00 N ATOM 41 CA PRO A 3 -4.052 0.530 -0.887 1.00 0.00 C ATOM 42 C PRO A 3 -3.939 1.808 -0.053 1.00 0.00 C ATOM 43 O PRO A 3 -4.840 2.645 -0.068 1.00 0.00 O ATOM 44 CB PRO A 3 -4.333 -0.704 -0.047 1.00 0.00 C ATOM 45 CG PRO A 3 -3.009 -1.440 0.070 1.00 0.00 C ATOM 46 CD PRO A 3 -2.058 -0.855 -0.962 1.00 0.00 C ATOM 0 HA PRO A 3 -4.874 0.722 -1.576 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.715 -0.428 0.936 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.089 -1.333 -0.518 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.598 -1.330 1.074 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.149 -2.507 -0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -1.138 -0.500 -0.497 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.772 -1.600 -1.705 1.00 0.00 H new ATOM 54 N LEU A 4 -2.824 1.918 0.655 1.00 0.00 N ATOM 55 CA LEU A 4 -2.593 3.066 1.514 1.00 0.00 C ATOM 56 C LEU A 4 -1.768 4.108 0.755 1.00 0.00 C ATOM 57 O LEU A 4 -1.903 5.307 0.994 1.00 0.00 O ATOM 58 CB LEU A 4 -1.962 2.628 2.837 1.00 0.00 C ATOM 59 CG LEU A 4 -2.931 2.113 3.904 1.00 0.00 C ATOM 60 CD1 LEU A 4 -3.460 0.724 3.540 1.00 0.00 C ATOM 61 CD2 LEU A 4 -2.283 2.134 5.290 1.00 0.00 C ATOM 0 H LEU A 4 -2.071 1.230 0.651 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.539 3.539 1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.234 1.845 2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.412 3.473 3.252 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.788 2.785 3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.146 0.382 4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.985 0.773 2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.626 0.027 3.460 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.993 1.763 6.029 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.397 1.499 5.287 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.997 3.155 5.542 1.00 0.00 H new ATOM 73 N LEU A 5 -0.931 3.612 -0.145 1.00 0.00 N ATOM 74 CA LEU A 5 -0.075 4.484 -0.931 1.00 0.00 C ATOM 75 C LEU A 5 -0.942 5.471 -1.715 1.00 0.00 C ATOM 76 O LEU A 5 -0.666 6.669 -1.730 1.00 0.00 O ATOM 77 CB LEU A 5 0.866 3.659 -1.810 1.00 0.00 C ATOM 78 CG LEU A 5 2.175 4.340 -2.215 1.00 0.00 C ATOM 79 CD1 LEU A 5 1.905 5.587 -3.059 1.00 0.00 C ATOM 80 CD2 LEU A 5 3.033 4.653 -0.988 1.00 0.00 C ATOM 0 H LEU A 5 -0.828 2.618 -0.347 1.00 0.00 H new ATOM 0 HA LEU A 5 0.570 5.074 -0.279 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.108 2.736 -1.283 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.330 3.377 -2.717 1.00 0.00 H new ATOM 0 HG LEU A 5 2.743 3.647 -2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.852 6.052 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.364 5.305 -3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.307 6.293 -2.483 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.957 5.137 -1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.485 5.319 -0.321 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.269 3.727 -0.463 1.00 0.00 H new ATOM 92 N ILE A 6 -1.973 4.930 -2.348 1.00 0.00 N ATOM 93 CA ILE A 6 -2.875 5.747 -3.142 1.00 0.00 C ATOM 94 C ILE A 6 -3.540 6.789 -2.240 1.00 0.00 C ATOM 95 O ILE A 6 -3.779 7.919 -2.662 1.00 0.00 O ATOM 96 CB ILE A 6 -3.869 4.865 -3.900 1.00 0.00 C ATOM 97 CG1 ILE A 6 -4.663 3.980 -2.936 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.162 4.045 -4.980 1.00 0.00 C ATOM 99 CD1 ILE A 6 -5.616 3.057 -3.698 1.00 0.00 C ATOM 0 H ILE A 6 -2.204 3.937 -2.327 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.322 6.293 -3.906 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.585 5.514 -4.405 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.977 3.384 -2.335 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.230 4.605 -2.246 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.891 3.427 -5.503 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.680 4.717 -5.690 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.410 3.406 -4.518 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.168 2.439 -2.990 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.317 3.657 -4.279 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.043 2.417 -4.369 1.00 0.00 H new ATOM 111 N LEU A 7 -3.822 6.370 -1.014 1.00 0.00 N ATOM 112 CA LEU A 7 -4.463 7.250 -0.052 1.00 0.00 C ATOM 113 C LEU A 7 -3.572 8.471 0.189 1.00 0.00 C ATOM 114 O LEU A 7 -4.055 9.602 0.205 1.00 0.00 O ATOM 115 CB LEU A 7 -4.813 6.483 1.224 1.00 0.00 C ATOM 116 CG LEU A 7 -5.613 7.258 2.274 1.00 0.00 C ATOM 117 CD1 LEU A 7 -7.029 7.555 1.776 1.00 0.00 C ATOM 118 CD2 LEU A 7 -5.620 6.518 3.614 1.00 0.00 C ATOM 0 H LEU A 7 -3.618 5.433 -0.666 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.410 7.619 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.380 5.595 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.886 6.139 1.683 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.122 8.217 2.438 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.576 8.106 2.541 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.977 8.153 0.866 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.545 6.618 1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.195 7.090 4.342 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.073 5.535 3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.597 6.401 3.971 1.00 0.00 H new ATOM 130 N GLY A 8 -2.288 8.200 0.370 1.00 0.00 N ATOM 131 CA GLY A 8 -1.324 9.263 0.597 1.00 0.00 C ATOM 132 C GLY A 8 -1.425 10.337 -0.487 1.00 0.00 C ATOM 133 O GLY A 8 -1.322 11.528 -0.198 1.00 0.00 O ATOM 0 H GLY A 8 -1.893 7.260 0.364 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.496 9.712 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.316 8.848 0.610 1.00 0.00 H new ATOM 137 N SER A 9 -1.627 9.877 -1.714 1.00 0.00 N ATOM 138 CA SER A 9 -1.739 10.783 -2.844 1.00 0.00 C ATOM 139 C SER A 9 -3.210 11.101 -3.116 1.00 0.00 C ATOM 140 O SER A 9 -3.556 11.585 -4.193 1.00 0.00 O ATOM 141 CB SER A 9 -1.084 10.189 -4.093 1.00 0.00 C ATOM 142 OG SER A 9 -0.972 11.146 -5.143 1.00 0.00 O ATOM 0 H SER A 9 -1.716 8.889 -1.950 1.00 0.00 H new ATOM 0 HA SER A 9 -1.215 11.706 -2.596 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.093 9.812 -3.839 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.670 9.337 -4.439 1.00 0.00 H new ATOM 0 HG SER A 9 -1.819 11.631 -5.236 1.00 0.00 H new ATOM 148 N LEU A 10 -4.038 10.817 -2.121 1.00 0.00 N ATOM 149 CA LEU A 10 -5.465 11.061 -2.242 1.00 0.00 C ATOM 150 C LEU A 10 -5.920 11.975 -1.102 1.00 0.00 C ATOM 151 O LEU A 10 -7.101 12.004 -0.758 1.00 0.00 O ATOM 152 CB LEU A 10 -6.231 9.738 -2.312 1.00 0.00 C ATOM 153 CG LEU A 10 -6.816 9.373 -3.678 1.00 0.00 C ATOM 154 CD1 LEU A 10 -7.892 10.376 -4.099 1.00 0.00 C ATOM 155 CD2 LEU A 10 -5.712 9.241 -4.729 1.00 0.00 C ATOM 0 H LEU A 10 -3.747 10.420 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.685 11.580 -3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.562 8.936 -2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.045 9.774 -1.588 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.299 8.399 -3.594 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.291 10.094 -5.073 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.696 10.377 -3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.456 11.373 -4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.154 8.981 -5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.180 10.188 -4.818 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.014 8.460 -4.428 1.00 0.00 H new ATOM 167 N LEU A 11 -4.959 12.700 -0.548 1.00 0.00 N ATOM 168 CA LEU A 11 -5.245 13.606 0.551 1.00 0.00 C ATOM 169 C LEU A 11 -5.487 15.012 -0.003 1.00 0.00 C ATOM 170 O LEU A 11 -6.590 15.545 0.106 1.00 0.00 O ATOM 171 CB LEU A 11 -4.134 13.542 1.601 1.00 0.00 C ATOM 172 CG LEU A 11 -4.543 13.894 3.032 1.00 0.00 C ATOM 173 CD1 LEU A 11 -5.094 15.319 3.110 1.00 0.00 C ATOM 174 CD2 LEU A 11 -5.530 12.867 3.589 1.00 0.00 C ATOM 0 H LEU A 11 -3.982 12.678 -0.840 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.157 13.304 1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.718 12.534 1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.334 14.217 1.296 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.653 13.858 3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.377 15.544 4.138 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.329 16.023 2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.968 15.407 2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.804 13.141 4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.424 12.846 2.966 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.066 11.881 3.591 1.00 0.00 H new ATOM 186 N MET A 12 -4.437 15.573 -0.586 1.00 0.00 N ATOM 187 CA MET A 12 -4.517 16.913 -1.142 1.00 0.00 C ATOM 188 C MET A 12 -4.793 16.867 -2.646 1.00 0.00 C ATOM 189 O MET A 12 -5.737 17.491 -3.127 1.00 0.00 O ATOM 190 CB MET A 12 -3.201 17.651 -0.885 1.00 0.00 C ATOM 191 CG MET A 12 -2.999 17.908 0.609 1.00 0.00 C ATOM 192 SD MET A 12 -1.482 18.811 0.873 1.00 0.00 S ATOM 193 CE MET A 12 -2.113 20.481 0.882 1.00 0.00 C ATOM 0 H MET A 12 -3.527 15.124 -0.685 1.00 0.00 H new ATOM 0 HA MET A 12 -5.339 17.439 -0.658 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.369 17.063 -1.272 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.200 18.598 -1.424 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.842 18.473 1.007 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.967 16.961 1.148 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.291 21.180 1.037 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.594 20.693 -0.073 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.840 20.591 1.687 1.00 0.00 H new ATOM 203 N THR A 13 -3.950 16.122 -3.347 1.00 0.00 N ATOM 204 CA THR A 13 -4.086 15.994 -4.788 1.00 0.00 C ATOM 205 C THR A 13 -5.167 14.967 -5.132 1.00 0.00 C ATOM 206 O THR A 13 -5.619 14.222 -4.265 1.00 0.00 O ATOM 207 CB THR A 13 -2.712 15.646 -5.363 1.00 0.00 C ATOM 208 OG1 THR A 13 -2.616 16.445 -6.540 1.00 0.00 O ATOM 209 CG2 THR A 13 -2.641 14.209 -5.882 1.00 0.00 C ATOM 0 H THR A 13 -3.171 15.601 -2.944 1.00 0.00 H new ATOM 0 HA THR A 13 -4.416 16.930 -5.239 1.00 0.00 H new ATOM 0 HB THR A 13 -1.950 15.793 -4.597 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.753 16.283 -6.976 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.645 14.014 -6.279 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.848 13.517 -5.066 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.380 14.070 -6.671 1.00 0.00 H new ATOM 217 N PRO A 14 -5.559 14.961 -6.435 1.00 0.00 N ATOM 218 CA PRO A 14 -6.584 14.043 -6.903 1.00 0.00 C ATOM 219 C PRO A 14 -6.031 12.622 -7.027 1.00 0.00 C ATOM 220 O PRO A 14 -4.854 12.384 -6.759 1.00 0.00 O ATOM 221 CB PRO A 14 -7.049 14.617 -8.231 1.00 0.00 C ATOM 222 CG PRO A 14 -5.953 15.570 -8.680 1.00 0.00 C ATOM 223 CD PRO A 14 -5.040 15.824 -7.491 1.00 0.00 C ATOM 0 HA PRO A 14 -7.419 13.955 -6.208 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.204 13.826 -8.965 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.999 15.139 -8.119 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.390 15.141 -9.509 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.383 16.505 -9.038 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.004 15.581 -7.728 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.061 16.872 -7.192 1.00 0.00 H new ATOM 231 N PRO A 15 -6.930 11.690 -7.443 1.00 0.00 N ATOM 232 CA PRO A 15 -6.543 10.299 -7.610 1.00 0.00 C ATOM 233 C PRO A 15 -5.708 10.111 -8.878 1.00 0.00 C ATOM 234 O PRO A 15 -6.062 9.314 -9.746 1.00 0.00 O ATOM 235 CB PRO A 15 -7.853 9.528 -7.641 1.00 0.00 C ATOM 236 CG PRO A 15 -8.932 10.551 -7.957 1.00 0.00 C ATOM 237 CD PRO A 15 -8.333 11.934 -7.765 1.00 0.00 C ATOM 0 HA PRO A 15 -5.904 9.940 -6.804 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.826 8.743 -8.397 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -8.043 9.043 -6.684 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.287 10.428 -8.980 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.792 10.413 -7.302 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.433 12.537 -8.667 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.835 12.475 -6.963 1.00 0.00 H new ATOM 245 N VAL A 16 -4.615 10.856 -8.945 1.00 0.00 N ATOM 246 CA VAL A 16 -3.729 10.785 -10.094 1.00 0.00 C ATOM 247 C VAL A 16 -3.188 9.360 -10.227 1.00 0.00 C ATOM 248 O VAL A 16 -3.227 8.776 -11.309 1.00 0.00 O ATOM 249 CB VAL A 16 -2.623 11.834 -9.968 1.00 0.00 C ATOM 250 CG1 VAL A 16 -3.180 13.244 -10.176 1.00 0.00 C ATOM 251 CG2 VAL A 16 -1.909 11.720 -8.621 1.00 0.00 C ATOM 0 H VAL A 16 -4.322 11.513 -8.221 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.273 11.014 -11.010 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.890 11.644 -10.752 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.374 13.971 -10.081 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.621 13.318 -11.170 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.943 13.448 -9.425 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.128 12.477 -8.558 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.627 11.871 -7.815 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.463 10.730 -8.528 1.00 0.00 H new ATOM 261 N ILE A 17 -2.696 8.841 -9.112 1.00 0.00 N ATOM 262 CA ILE A 17 -2.147 7.496 -9.091 1.00 0.00 C ATOM 263 C ILE A 17 -3.155 6.528 -9.715 1.00 0.00 C ATOM 264 O ILE A 17 -2.776 5.479 -10.232 1.00 0.00 O ATOM 265 CB ILE A 17 -1.724 7.112 -7.672 1.00 0.00 C ATOM 266 CG1 ILE A 17 -2.865 7.340 -6.679 1.00 0.00 C ATOM 267 CG2 ILE A 17 -0.449 7.852 -7.260 1.00 0.00 C ATOM 268 CD1 ILE A 17 -2.512 6.780 -5.299 1.00 0.00 C ATOM 0 H ILE A 17 -2.666 9.328 -8.216 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.240 7.446 -9.694 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.495 6.046 -7.661 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.075 8.407 -6.600 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.773 6.863 -7.047 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.170 7.561 -6.247 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.358 7.596 -7.946 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.626 8.927 -7.293 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.340 6.955 -4.612 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.327 5.709 -5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.618 7.276 -4.923 1.00 0.00 H new ATOM 280 N GLN A 18 -4.420 6.917 -9.646 1.00 0.00 N ATOM 281 CA GLN A 18 -5.486 6.095 -10.193 1.00 0.00 C ATOM 282 C GLN A 18 -5.967 6.668 -11.528 1.00 0.00 C ATOM 283 O GLN A 18 -6.275 5.920 -12.454 1.00 0.00 O ATOM 284 CB GLN A 18 -6.644 5.968 -9.202 1.00 0.00 C ATOM 285 CG GLN A 18 -6.150 5.473 -7.841 1.00 0.00 C ATOM 286 CD GLN A 18 -7.301 4.888 -7.019 1.00 0.00 C ATOM 287 OE1 GLN A 18 -8.316 5.524 -6.786 1.00 0.00 O ATOM 288 NE2 GLN A 18 -7.086 3.646 -6.595 1.00 0.00 N ATOM 0 H GLN A 18 -4.730 7.790 -9.220 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.092 5.094 -10.370 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.135 6.934 -9.085 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.390 5.277 -9.595 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.379 4.716 -7.983 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.691 6.297 -7.295 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.213 3.172 -6.827 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.794 3.167 -6.038 1.00 0.00 H new ATOM 297 N ALA A 19 -6.015 7.991 -11.584 1.00 0.00 N ATOM 298 CA ALA A 19 -6.439 8.673 -12.795 1.00 0.00 C ATOM 299 C ALA A 19 -5.527 8.262 -13.952 1.00 0.00 C ATOM 300 O ALA A 19 -6.005 7.827 -14.999 1.00 0.00 O ATOM 301 CB ALA A 19 -6.433 10.185 -12.557 1.00 0.00 C ATOM 0 H ALA A 19 -5.767 8.608 -10.811 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.457 8.388 -13.060 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.751 10.698 -13.465 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.118 10.428 -11.744 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.426 10.508 -12.292 1.00 0.00 H new ATOM 307 N ILE A 20 -4.231 8.414 -13.726 1.00 0.00 N ATOM 308 CA ILE A 20 -3.250 8.092 -14.748 1.00 0.00 C ATOM 309 C ILE A 20 -3.230 6.579 -14.972 1.00 0.00 C ATOM 310 O ILE A 20 -2.947 6.115 -16.075 1.00 0.00 O ATOM 311 CB ILE A 20 -1.884 8.678 -14.383 1.00 0.00 C ATOM 312 CG1 ILE A 20 -1.012 7.637 -13.678 1.00 0.00 C ATOM 313 CG2 ILE A 20 -2.039 9.953 -13.552 1.00 0.00 C ATOM 314 CD1 ILE A 20 -1.547 7.330 -12.278 1.00 0.00 C ATOM 0 H ILE A 20 -3.837 8.756 -12.850 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.525 8.551 -15.698 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.373 8.955 -15.305 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.983 6.721 -14.269 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.012 8.003 -13.607 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.054 10.349 -13.306 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.596 10.695 -14.124 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.578 9.725 -12.633 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.909 6.587 -11.799 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.552 8.243 -11.682 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.562 6.941 -12.354 1.00 0.00 H new ATOM 326 N HIS A 21 -3.534 5.851 -13.907 1.00 0.00 N ATOM 327 CA HIS A 21 -3.506 4.399 -13.960 1.00 0.00 C ATOM 328 C HIS A 21 -4.598 3.900 -14.908 1.00 0.00 C ATOM 329 O HIS A 21 -4.344 3.052 -15.762 1.00 0.00 O ATOM 330 CB HIS A 21 -3.620 3.802 -12.556 1.00 0.00 C ATOM 331 CG HIS A 21 -4.084 2.365 -12.536 1.00 0.00 C ATOM 332 ND1 HIS A 21 -3.783 1.466 -13.544 1.00 0.00 N ATOM 333 CD2 HIS A 21 -4.828 1.681 -11.620 1.00 0.00 C ATOM 334 CE1 HIS A 21 -4.327 0.297 -13.239 1.00 0.00 C ATOM 335 NE2 HIS A 21 -4.975 0.433 -12.046 1.00 0.00 N ATOM 0 H HIS A 21 -3.801 6.240 -13.003 1.00 0.00 H new ATOM 0 HA HIS A 21 -2.548 4.064 -14.357 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.649 3.867 -12.065 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -4.314 4.405 -11.971 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.235 1.669 -14.380 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.230 2.087 -10.703 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.268 -0.605 -13.831 1.00 0.00 H new ATOM 344 N ASP A 22 -5.791 4.446 -14.725 1.00 0.00 N ATOM 345 CA ASP A 22 -6.924 4.064 -15.551 1.00 0.00 C ATOM 346 C ASP A 22 -6.551 4.224 -17.026 1.00 0.00 C ATOM 347 O ASP A 22 -6.846 3.353 -17.843 1.00 0.00 O ATOM 348 CB ASP A 22 -8.135 4.956 -15.271 1.00 0.00 C ATOM 349 CG ASP A 22 -9.486 4.238 -15.298 1.00 0.00 C ATOM 350 OD1 ASP A 22 -9.726 3.443 -14.364 1.00 0.00 O ATOM 351 OD2 ASP A 22 -10.249 4.500 -16.254 1.00 0.00 O ATOM 0 H ASP A 22 -5.998 5.150 -14.017 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.176 3.029 -15.319 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.007 5.421 -14.293 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.153 5.760 -16.007 1.00 0.00 H new ATOM 356 N ALA A 23 -5.907 5.344 -17.323 1.00 0.00 N ATOM 357 CA ALA A 23 -5.491 5.629 -18.685 1.00 0.00 C ATOM 358 C ALA A 23 -4.438 4.606 -19.117 1.00 0.00 C ATOM 359 O ALA A 23 -4.492 4.086 -20.231 1.00 0.00 O ATOM 360 CB ALA A 23 -4.975 7.067 -18.771 1.00 0.00 C ATOM 0 H ALA A 23 -5.664 6.064 -16.643 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.335 5.543 -19.370 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.663 7.281 -19.793 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.769 7.756 -18.482 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.126 7.190 -18.099 1.00 0.00 H new ATOM 366 N GLN A 24 -3.506 4.346 -18.212 1.00 0.00 N ATOM 367 CA GLN A 24 -2.453 3.381 -18.479 1.00 0.00 C ATOM 368 C GLN A 24 -3.018 1.959 -18.457 1.00 0.00 C ATOM 369 O GLN A 24 -2.758 1.171 -19.365 1.00 0.00 O ATOM 370 CB GLN A 24 -1.306 3.530 -17.477 1.00 0.00 C ATOM 371 CG GLN A 24 -0.610 4.884 -17.638 1.00 0.00 C ATOM 372 CD GLN A 24 -0.868 5.471 -19.027 1.00 0.00 C ATOM 373 OE1 GLN A 24 -0.405 4.969 -20.038 1.00 0.00 O ATOM 374 NE2 GLN A 24 -1.632 6.560 -19.020 1.00 0.00 N ATOM 0 H GLN A 24 -3.458 4.787 -17.293 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.052 3.577 -19.473 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.690 3.433 -16.462 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.584 2.726 -17.623 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.969 5.575 -16.875 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.462 4.767 -17.482 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.987 6.928 -18.138 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.863 7.027 -19.897 1.00 0.00 H new ATOM 383 N ARG A 25 -3.780 1.676 -17.412 1.00 0.00 N ATOM 384 CA ARG A 25 -4.389 0.365 -17.263 1.00 0.00 C ATOM 385 C ARG A 25 -3.336 -0.732 -17.435 1.00 0.00 C ATOM 386 O ARG A 25 -3.581 -1.732 -18.108 1.00 0.00 O ATOM 387 CB ARG A 25 -5.505 0.156 -18.288 1.00 0.00 C ATOM 388 CG ARG A 25 -6.879 0.187 -17.617 1.00 0.00 C ATOM 389 CD ARG A 25 -7.998 0.228 -18.660 1.00 0.00 C ATOM 390 NE ARG A 25 -7.893 1.465 -19.467 1.00 0.00 N ATOM 391 CZ ARG A 25 -8.003 1.502 -20.802 1.00 0.00 C ATOM 392 NH1 ARG A 25 -8.223 0.372 -21.488 1.00 0.00 N ATOM 393 NH2 ARG A 25 -7.894 2.669 -21.451 1.00 0.00 N ATOM 0 H ARG A 25 -3.990 2.332 -16.660 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.816 0.310 -16.262 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.452 0.932 -19.052 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.365 -0.799 -18.794 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.999 -0.693 -16.984 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.951 1.059 -16.967 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.934 -0.646 -19.309 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.969 0.188 -18.166 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.727 2.344 -18.976 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.307 -0.516 -20.994 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.307 0.400 -22.504 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.727 3.529 -20.929 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.978 2.697 -22.467 1.00 0.00 H new TER 407 ARG A 25