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+ -143:sc= 0.0286 (180deg=0) USER MOD Single : A 9 SER OG : rot 7:sc= -0.687! USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.787 USER MOD Single : A 18 GLN : amide:sc= -0.0157 X(o=-0.016,f=0) USER MOD Single : A 21 HIS : no HD1:sc= -5.06! C(o=-5.1!,f=-6.4!) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.94!,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 -0.021 -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 4.313 -1.101 -1.845 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.277 -0.485 -1.110 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.597 -1.555 -3.095 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.581 -0.317 -1.648 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.900 -1.387 -3.633 1.00 0.00 C ATOM 11 CZ PHE A 1 6.865 -0.771 -2.898 1.00 0.00 C ATOM 0 H1 PHE A 1 1.817 0.590 0.701 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.373 0.383 -0.167 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.249 -0.973 0.359 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 2.992 -1.665 -0.249 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.381 -2.037 -1.849 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.051 -0.124 -0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.831 -2.044 -3.679 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.347 0.171 -1.064 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.125 -1.748 -4.626 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.856 -0.643 -3.307 1.00 0.00 H new ATOM 21 N LEU A 2 1.733 0.024 -3.632 1.00 0.00 N ATOM 22 CA LEU A 2 0.963 0.012 -4.864 1.00 0.00 C ATOM 23 C LEU A 2 1.184 -1.319 -5.585 1.00 0.00 C ATOM 24 O LEU A 2 0.259 -2.120 -5.715 1.00 0.00 O ATOM 25 CB LEU A 2 1.299 1.237 -5.717 1.00 0.00 C ATOM 26 CG LEU A 2 0.675 1.273 -7.114 1.00 0.00 C ATOM 27 CD1 LEU A 2 -0.847 1.403 -7.031 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.300 2.380 -7.965 1.00 0.00 C ATOM 0 H LEU A 2 2.744 0.052 -3.761 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.103 0.085 -4.648 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.983 2.129 -5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.382 1.295 -5.823 1.00 0.00 H new ATOM 0 HG LEU A 2 0.890 0.326 -7.609 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.266 1.426 -8.037 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.256 0.551 -6.488 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.106 2.324 -6.509 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.839 2.384 -8.953 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.137 3.345 -7.484 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.371 2.201 -8.065 1.00 0.00 H new ATOM 40 N PRO A 3 2.447 -1.519 -6.048 1.00 0.00 N ATOM 41 CA PRO A 3 2.797 -2.732 -6.768 1.00 0.00 C ATOM 42 C PRO A 3 2.922 -3.920 -5.813 1.00 0.00 C ATOM 43 O PRO A 3 2.269 -4.946 -6.003 1.00 0.00 O ATOM 44 CB PRO A 3 4.098 -2.404 -7.482 1.00 0.00 C ATOM 45 CG PRO A 3 4.669 -1.188 -6.770 1.00 0.00 C ATOM 46 CD PRO A 3 3.571 -0.600 -5.899 1.00 0.00 C ATOM 0 HA PRO A 3 2.031 -3.033 -7.483 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.791 -3.244 -7.437 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.922 -2.192 -8.537 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.529 -1.470 -6.162 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.018 -0.451 -7.493 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.887 -0.527 -4.859 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.305 0.406 -6.223 1.00 0.00 H new ATOM 54 N LEU A 4 3.764 -3.742 -4.806 1.00 0.00 N ATOM 55 CA LEU A 4 4.006 -4.798 -3.837 1.00 0.00 C ATOM 56 C LEU A 4 2.683 -5.197 -3.182 1.00 0.00 C ATOM 57 O LEU A 4 2.481 -6.360 -2.838 1.00 0.00 O ATOM 58 CB LEU A 4 5.084 -4.372 -2.838 1.00 0.00 C ATOM 59 CG LEU A 4 6.491 -4.184 -3.408 1.00 0.00 C ATOM 60 CD1 LEU A 4 7.446 -3.639 -2.344 1.00 0.00 C ATOM 61 CD2 LEU A 4 7.008 -5.483 -4.031 1.00 0.00 C ATOM 0 H LEU A 4 4.287 -2.882 -4.640 1.00 0.00 H new ATOM 0 HA LEU A 4 4.397 -5.687 -4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.773 -3.435 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.132 -5.118 -2.045 1.00 0.00 H new ATOM 0 HG LEU A 4 6.440 -3.442 -4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.439 -3.515 -2.776 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.082 -2.675 -1.988 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.498 -4.338 -1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.010 -5.322 -4.429 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.040 -6.263 -3.271 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.342 -5.790 -4.838 1.00 0.00 H new ATOM 73 N LEU A 5 1.814 -4.208 -3.028 1.00 0.00 N ATOM 74 CA LEU A 5 0.523 -4.436 -2.401 1.00 0.00 C ATOM 75 C LEU A 5 -0.355 -5.265 -3.340 1.00 0.00 C ATOM 76 O LEU A 5 -0.871 -6.312 -2.951 1.00 0.00 O ATOM 77 CB LEU A 5 -0.110 -3.109 -1.979 1.00 0.00 C ATOM 78 CG LEU A 5 -1.170 -3.191 -0.879 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.390 -3.984 -1.352 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.579 -3.764 0.410 1.00 0.00 C ATOM 0 H LEU A 5 1.979 -3.247 -3.327 1.00 0.00 H new ATOM 0 HA LEU A 5 0.642 -5.012 -1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.683 -2.442 -1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.562 -2.649 -2.858 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.510 -2.180 -0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.128 -4.027 -0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.827 -3.495 -2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.085 -4.996 -1.619 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.353 -3.812 1.176 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.195 -4.766 0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.233 -3.123 0.754 1.00 0.00 H new ATOM 92 N ILE A 6 -0.499 -4.766 -4.559 1.00 0.00 N ATOM 93 CA ILE A 6 -1.306 -5.448 -5.557 1.00 0.00 C ATOM 94 C ILE A 6 -0.733 -6.846 -5.801 1.00 0.00 C ATOM 95 O ILE A 6 -1.482 -7.803 -5.992 1.00 0.00 O ATOM 96 CB ILE A 6 -1.419 -4.600 -6.825 1.00 0.00 C ATOM 97 CG1 ILE A 6 -0.041 -4.342 -7.437 1.00 0.00 C ATOM 98 CG2 ILE A 6 -2.177 -3.300 -6.549 1.00 0.00 C ATOM 99 CD1 ILE A 6 -0.159 -3.541 -8.736 1.00 0.00 C ATOM 0 H ILE A 6 -0.070 -3.897 -4.878 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.326 -5.579 -5.197 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.997 -5.160 -7.560 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.581 -3.798 -6.726 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.457 -5.291 -7.635 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.243 -2.716 -7.467 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.181 -3.533 -6.194 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.648 -2.724 -5.790 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.835 -3.371 -9.150 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.761 -4.098 -9.454 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.635 -2.582 -8.530 1.00 0.00 H new ATOM 111 N LEU A 7 0.590 -6.919 -5.788 1.00 0.00 N ATOM 112 CA LEU A 7 1.272 -8.181 -6.018 1.00 0.00 C ATOM 113 C LEU A 7 0.858 -9.184 -4.939 1.00 0.00 C ATOM 114 O LEU A 7 0.396 -10.280 -5.250 1.00 0.00 O ATOM 115 CB LEU A 7 2.784 -7.964 -6.108 1.00 0.00 C ATOM 116 CG LEU A 7 3.627 -9.214 -6.369 1.00 0.00 C ATOM 117 CD1 LEU A 7 3.376 -9.760 -7.777 1.00 0.00 C ATOM 118 CD2 LEU A 7 5.110 -8.938 -6.117 1.00 0.00 C ATOM 0 H LEU A 7 1.208 -6.124 -5.622 1.00 0.00 H new ATOM 0 HA LEU A 7 0.976 -8.604 -6.978 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.981 -7.245 -6.903 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.122 -7.510 -5.176 1.00 0.00 H new ATOM 0 HG LEU A 7 3.320 -9.987 -5.664 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.987 -10.648 -7.937 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.323 -10.020 -7.884 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.639 -9.001 -8.514 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.686 -9.843 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.450 -8.143 -6.781 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.252 -8.631 -5.081 1.00 0.00 H new ATOM 130 N GLY A 8 1.039 -8.772 -3.693 1.00 0.00 N ATOM 131 CA GLY A 8 0.692 -9.621 -2.566 1.00 0.00 C ATOM 132 C GLY A 8 -0.777 -10.045 -2.631 1.00 0.00 C ATOM 133 O GLY A 8 -1.112 -11.188 -2.323 1.00 0.00 O ATOM 0 H GLY A 8 1.422 -7.861 -3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.330 -10.505 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.880 -9.089 -1.634 1.00 0.00 H new ATOM 137 N SER A 9 -1.615 -9.100 -3.033 1.00 0.00 N ATOM 138 CA SER A 9 -3.041 -9.359 -3.136 1.00 0.00 C ATOM 139 C SER A 9 -3.375 -9.910 -4.523 1.00 0.00 C ATOM 140 O SER A 9 -4.519 -9.831 -4.968 1.00 0.00 O ATOM 141 CB SER A 9 -3.852 -8.092 -2.858 1.00 0.00 C ATOM 142 OG SER A 9 -5.254 -8.347 -2.850 1.00 0.00 O ATOM 0 H SER A 9 -1.333 -8.154 -3.291 1.00 0.00 H new ATOM 0 HA SER A 9 -3.309 -10.101 -2.384 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.554 -7.674 -1.896 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.624 -7.342 -3.616 1.00 0.00 H new ATOM 0 HG SER A 9 -5.411 -9.312 -2.922 1.00 0.00 H new ATOM 148 N LEU A 10 -2.354 -10.455 -5.170 1.00 0.00 N ATOM 149 CA LEU A 10 -2.524 -11.015 -6.499 1.00 0.00 C ATOM 150 C LEU A 10 -2.460 -12.542 -6.416 1.00 0.00 C ATOM 151 O LEU A 10 -3.274 -13.235 -7.026 1.00 0.00 O ATOM 152 CB LEU A 10 -1.509 -10.409 -7.470 1.00 0.00 C ATOM 153 CG LEU A 10 -2.065 -9.937 -8.815 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.662 -11.106 -9.602 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.073 -8.802 -8.623 1.00 0.00 C ATOM 0 H LEU A 10 -1.407 -10.520 -4.798 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.505 -10.757 -6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.029 -9.562 -6.980 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.732 -11.149 -7.660 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.240 -9.539 -9.405 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.050 -10.743 -10.554 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.890 -11.853 -9.786 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.472 -11.555 -9.028 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.453 -8.485 -9.594 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.901 -9.151 -8.006 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.584 -7.960 -8.132 1.00 0.00 H new ATOM 167 N LEU A 11 -1.486 -13.021 -5.657 1.00 0.00 N ATOM 168 CA LEU A 11 -1.312 -14.453 -5.478 1.00 0.00 C ATOM 169 C LEU A 11 -1.621 -14.822 -4.026 1.00 0.00 C ATOM 170 O LEU A 11 -1.101 -15.809 -3.508 1.00 0.00 O ATOM 171 CB LEU A 11 0.081 -14.885 -5.939 1.00 0.00 C ATOM 172 CG LEU A 11 1.260 -14.267 -5.183 1.00 0.00 C ATOM 173 CD1 LEU A 11 2.327 -15.319 -4.877 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.835 -13.072 -5.947 1.00 0.00 C ATOM 0 H LEU A 11 -0.809 -12.443 -5.159 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.015 -15.003 -6.104 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.150 -15.970 -5.855 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.184 -14.640 -6.996 1.00 0.00 H new ATOM 0 HG LEU A 11 0.894 -13.892 -4.227 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.153 -14.854 -4.340 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.894 -16.109 -4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.695 -15.746 -5.810 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.671 -12.651 -5.388 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.181 -13.399 -6.927 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.062 -12.313 -6.070 1.00 0.00 H new ATOM 186 N MET A 12 -2.467 -14.009 -3.409 1.00 0.00 N ATOM 187 CA MET A 12 -2.843 -14.232 -2.024 1.00 0.00 C ATOM 188 C MET A 12 -4.324 -13.919 -1.801 1.00 0.00 C ATOM 189 O MET A 12 -5.097 -14.794 -1.414 1.00 0.00 O ATOM 190 CB MET A 12 -1.991 -13.346 -1.113 1.00 0.00 C ATOM 191 CG MET A 12 -0.528 -13.795 -1.124 1.00 0.00 C ATOM 192 SD MET A 12 0.413 -12.836 0.050 1.00 0.00 S ATOM 193 CE MET A 12 0.243 -13.865 1.498 1.00 0.00 C ATOM 0 H MET A 12 -2.902 -13.195 -3.843 1.00 0.00 H new ATOM 0 HA MET A 12 -2.673 -15.282 -1.786 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.059 -12.309 -1.441 1.00 0.00 H new ATOM 0 HB3 MET A 12 -2.379 -13.385 -0.095 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.462 -14.854 -0.876 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.109 -13.675 -2.123 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.776 -13.409 2.333 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.812 -13.964 1.752 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.662 -14.851 1.295 1.00 0.00 H new ATOM 203 N THR A 13 -4.676 -12.666 -2.054 1.00 0.00 N ATOM 204 CA THR A 13 -6.047 -12.222 -1.870 1.00 0.00 C ATOM 205 C THR A 13 -6.390 -11.121 -2.875 1.00 0.00 C ATOM 206 O THR A 13 -5.607 -10.193 -3.077 1.00 0.00 O ATOM 207 CB THR A 13 -6.211 -11.787 -0.412 1.00 0.00 C ATOM 208 OG1 THR A 13 -5.774 -12.916 0.338 1.00 0.00 O ATOM 209 CG2 THR A 13 -7.678 -11.619 -0.013 1.00 0.00 C ATOM 0 H THR A 13 -4.035 -11.945 -2.385 1.00 0.00 H new ATOM 0 HA THR A 13 -6.754 -13.028 -2.065 1.00 0.00 H new ATOM 0 HB THR A 13 -5.682 -10.848 -0.252 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.846 -12.720 1.296 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.738 -11.310 1.030 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.142 -10.861 -0.644 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.201 -12.567 -0.141 1.00 0.00 H new ATOM 217 N PRO A 14 -7.592 -11.263 -3.495 1.00 0.00 N ATOM 218 CA PRO A 14 -8.043 -10.298 -4.483 1.00 0.00 C ATOM 219 C PRO A 14 -8.504 -9.002 -3.812 1.00 0.00 C ATOM 220 O PRO A 14 -8.672 -8.954 -2.595 1.00 0.00 O ATOM 221 CB PRO A 14 -9.157 -11.002 -5.241 1.00 0.00 C ATOM 222 CG PRO A 14 -9.601 -12.154 -4.355 1.00 0.00 C ATOM 223 CD PRO A 14 -8.549 -12.343 -3.274 1.00 0.00 C ATOM 0 HA PRO A 14 -7.249 -9.990 -5.163 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.985 -10.321 -5.440 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.804 -11.365 -6.206 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.572 -11.940 -3.909 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.713 -13.066 -4.942 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.989 -12.284 -2.279 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.070 -13.319 -3.354 1.00 0.00 H new ATOM 231 N PRO A 15 -8.700 -7.955 -4.658 1.00 0.00 N ATOM 232 CA PRO A 15 -9.138 -6.662 -4.160 1.00 0.00 C ATOM 233 C PRO A 15 -10.623 -6.690 -3.795 1.00 0.00 C ATOM 234 O PRO A 15 -11.421 -5.947 -4.365 1.00 0.00 O ATOM 235 CB PRO A 15 -8.819 -5.682 -5.277 1.00 0.00 C ATOM 236 CG PRO A 15 -8.646 -6.522 -6.532 1.00 0.00 C ATOM 237 CD PRO A 15 -8.511 -7.975 -6.106 1.00 0.00 C ATOM 0 HA PRO A 15 -8.633 -6.373 -3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.622 -4.956 -5.401 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.912 -5.119 -5.056 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.501 -6.397 -7.196 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.763 -6.203 -7.086 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.257 -8.602 -6.594 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.533 -8.377 -6.372 1.00 0.00 H new ATOM 245 N VAL A 16 -10.951 -7.555 -2.846 1.00 0.00 N ATOM 246 CA VAL A 16 -12.326 -7.690 -2.398 1.00 0.00 C ATOM 247 C VAL A 16 -12.832 -6.333 -1.903 1.00 0.00 C ATOM 248 O VAL A 16 -13.915 -5.893 -2.286 1.00 0.00 O ATOM 249 CB VAL A 16 -12.426 -8.788 -1.337 1.00 0.00 C ATOM 250 CG1 VAL A 16 -12.191 -10.168 -1.953 1.00 0.00 C ATOM 251 CG2 VAL A 16 -11.453 -8.528 -0.186 1.00 0.00 C ATOM 0 H VAL A 16 -10.287 -8.170 -2.375 1.00 0.00 H new ATOM 0 HA VAL A 16 -12.968 -7.996 -3.224 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.437 -8.771 -0.931 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.268 -10.930 -1.178 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.941 -10.356 -2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.197 -10.203 -2.399 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.544 -9.323 0.554 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.433 -8.505 -0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.687 -7.570 0.279 1.00 0.00 H new ATOM 261 N ILE A 17 -12.024 -5.708 -1.060 1.00 0.00 N ATOM 262 CA ILE A 17 -12.380 -4.414 -0.503 1.00 0.00 C ATOM 263 C ILE A 17 -12.709 -3.446 -1.642 1.00 0.00 C ATOM 264 O ILE A 17 -13.443 -2.479 -1.446 1.00 0.00 O ATOM 265 CB ILE A 17 -11.277 -3.911 0.431 1.00 0.00 C ATOM 266 CG1 ILE A 17 -9.916 -3.932 -0.266 1.00 0.00 C ATOM 267 CG2 ILE A 17 -11.263 -4.704 1.739 1.00 0.00 C ATOM 268 CD1 ILE A 17 -8.891 -3.100 0.507 1.00 0.00 C ATOM 0 H ILE A 17 -11.124 -6.073 -0.749 1.00 0.00 H new ATOM 0 HA ILE A 17 -13.275 -4.498 0.113 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.492 -2.873 0.685 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.564 -4.960 -0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.016 -3.542 -1.279 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.470 -4.327 2.385 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.224 -4.594 2.242 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.085 -5.758 1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.932 -3.132 -0.010 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.234 -2.068 0.571 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.775 -3.507 1.512 1.00 0.00 H new ATOM 280 N GLN A 18 -12.150 -3.741 -2.806 1.00 0.00 N ATOM 281 CA GLN A 18 -12.366 -2.903 -3.973 1.00 0.00 C ATOM 282 C GLN A 18 -13.446 -3.510 -4.871 1.00 0.00 C ATOM 283 O GLN A 18 -14.268 -2.788 -5.433 1.00 0.00 O ATOM 284 CB GLN A 18 -11.062 -2.696 -4.748 1.00 0.00 C ATOM 285 CG GLN A 18 -10.004 -2.025 -3.870 1.00 0.00 C ATOM 286 CD GLN A 18 -8.744 -1.706 -4.678 1.00 0.00 C ATOM 287 OE1 GLN A 18 -8.770 -0.975 -5.655 1.00 0.00 O ATOM 288 NE2 GLN A 18 -7.643 -2.292 -4.217 1.00 0.00 N ATOM 0 H GLN A 18 -11.548 -4.549 -2.966 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.710 -1.925 -3.635 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.689 -3.657 -5.103 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.252 -2.082 -5.629 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.409 -1.107 -3.443 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.750 -2.679 -3.036 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.691 -2.892 -3.394 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.750 -2.141 -4.687 1.00 0.00 H new ATOM 297 N ALA A 19 -13.409 -4.830 -4.977 1.00 0.00 N ATOM 298 CA ALA A 19 -14.383 -5.543 -5.785 1.00 0.00 C ATOM 299 C ALA A 19 -15.789 -5.262 -5.249 1.00 0.00 C ATOM 300 O ALA A 19 -16.675 -4.859 -6.002 1.00 0.00 O ATOM 301 CB ALA A 19 -14.049 -7.036 -5.788 1.00 0.00 C ATOM 0 H ALA A 19 -12.720 -5.424 -4.517 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.349 -5.199 -6.819 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.780 -7.571 -6.394 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.053 -7.185 -6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -14.076 -7.417 -4.767 1.00 0.00 H new ATOM 307 N ILE A 20 -15.949 -5.484 -3.953 1.00 0.00 N ATOM 308 CA ILE A 20 -17.239 -5.291 -3.314 1.00 0.00 C ATOM 309 C ILE A 20 -17.556 -3.795 -3.255 1.00 0.00 C ATOM 310 O ILE A 20 -18.721 -3.404 -3.224 1.00 0.00 O ATOM 311 CB ILE A 20 -17.270 -5.980 -1.948 1.00 0.00 C ATOM 312 CG1 ILE A 20 -16.968 -4.985 -0.826 1.00 0.00 C ATOM 313 CG2 ILE A 20 -16.323 -7.181 -1.919 1.00 0.00 C ATOM 314 CD1 ILE A 20 -15.528 -4.476 -0.916 1.00 0.00 C ATOM 0 H ILE A 20 -15.206 -5.796 -3.328 1.00 0.00 H new ATOM 0 HA ILE A 20 -18.028 -5.762 -3.901 1.00 0.00 H new ATOM 0 HB ILE A 20 -18.278 -6.360 -1.779 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -17.659 -4.144 -0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -17.129 -5.462 0.141 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -16.364 -7.653 -0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -16.624 -7.900 -2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -15.305 -6.847 -2.119 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -15.340 -3.770 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -14.839 -5.316 -0.832 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -15.377 -3.978 -1.874 1.00 0.00 H new ATOM 326 N HIS A 21 -16.497 -2.999 -3.243 1.00 0.00 N ATOM 327 CA HIS A 21 -16.646 -1.556 -3.148 1.00 0.00 C ATOM 328 C HIS A 21 -17.226 -1.014 -4.456 1.00 0.00 C ATOM 329 O HIS A 21 -18.143 -0.194 -4.439 1.00 0.00 O ATOM 330 CB HIS A 21 -15.318 -0.897 -2.770 1.00 0.00 C ATOM 331 CG HIS A 21 -15.311 0.605 -2.929 1.00 0.00 C ATOM 332 ND1 HIS A 21 -16.409 1.395 -2.635 1.00 0.00 N ATOM 333 CD2 HIS A 21 -14.330 1.452 -3.353 1.00 0.00 C ATOM 334 CE1 HIS A 21 -16.091 2.659 -2.876 1.00 0.00 C ATOM 335 NE2 HIS A 21 -14.803 2.692 -3.321 1.00 0.00 N ATOM 0 H HIS A 21 -15.532 -3.325 -3.297 1.00 0.00 H new ATOM 0 HA HIS A 21 -17.347 -1.310 -2.350 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -15.083 -1.144 -1.735 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -14.525 -1.321 -3.386 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -13.336 1.163 -3.662 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -16.739 3.513 -2.743 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -14.287 3.531 -3.586 1.00 0.00 H new ATOM 344 N ASP A 22 -16.668 -1.493 -5.558 1.00 0.00 N ATOM 345 CA ASP A 22 -17.120 -1.069 -6.872 1.00 0.00 C ATOM 346 C ASP A 22 -18.606 -1.402 -7.027 1.00 0.00 C ATOM 347 O ASP A 22 -19.344 -0.671 -7.686 1.00 0.00 O ATOM 348 CB ASP A 22 -16.355 -1.796 -7.979 1.00 0.00 C ATOM 349 CG ASP A 22 -15.827 -0.896 -9.098 1.00 0.00 C ATOM 350 OD1 ASP A 22 -14.907 -0.103 -8.802 1.00 0.00 O ATOM 351 OD2 ASP A 22 -16.355 -1.021 -10.224 1.00 0.00 O ATOM 0 H ASP A 22 -15.906 -2.171 -5.568 1.00 0.00 H new ATOM 0 HA ASP A 22 -16.946 0.004 -6.958 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -15.514 -2.325 -7.531 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -17.009 -2.550 -8.417 1.00 0.00 H new ATOM 356 N ALA A 23 -19.000 -2.505 -6.408 1.00 0.00 N ATOM 357 CA ALA A 23 -20.387 -2.935 -6.456 1.00 0.00 C ATOM 358 C ALA A 23 -21.226 -2.035 -5.546 1.00 0.00 C ATOM 359 O ALA A 23 -22.335 -1.642 -5.908 1.00 0.00 O ATOM 360 CB ALA A 23 -20.478 -4.410 -6.061 1.00 0.00 C ATOM 0 H ALA A 23 -18.383 -3.114 -5.871 1.00 0.00 H new ATOM 0 HA ALA A 23 -20.783 -2.843 -7.467 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -21.518 -4.733 -6.097 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -19.888 -5.009 -6.754 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -20.092 -4.540 -5.050 1.00 0.00 H new ATOM 366 N GLN A 24 -20.666 -1.735 -4.384 1.00 0.00 N ATOM 367 CA GLN A 24 -21.335 -0.861 -3.434 1.00 0.00 C ATOM 368 C GLN A 24 -20.806 0.569 -3.565 1.00 0.00 C ATOM 369 O GLN A 24 -21.518 1.527 -3.271 1.00 0.00 O ATOM 370 CB GLN A 24 -21.170 -1.378 -2.004 1.00 0.00 C ATOM 371 CG GLN A 24 -19.761 -1.094 -1.477 1.00 0.00 C ATOM 372 CD GLN A 24 -19.717 -1.191 0.049 1.00 0.00 C ATOM 373 OE1 GLN A 24 -20.597 -2.046 0.563 1.00 0.00 O flip ATOM 374 NE2 GLN A 24 -18.935 -0.533 0.716 1.00 0.00 N flip ATOM 0 H GLN A 24 -19.757 -2.081 -4.078 1.00 0.00 H new ATOM 0 HA GLN A 24 -22.401 -0.856 -3.663 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -21.907 -0.905 -1.355 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -21.363 -2.450 -1.977 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -19.057 -1.804 -1.911 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -19.445 -0.099 -1.791 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.285 0.106 0.257 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.931 -0.622 1.732 1.00 0.00 H new ATOM 383 N ARG A 25 -19.561 0.667 -4.008 1.00 0.00 N ATOM 384 CA ARG A 25 -18.927 1.963 -4.178 1.00 0.00 C ATOM 385 C ARG A 25 -19.059 2.791 -2.898 1.00 0.00 C ATOM 386 O ARG A 25 -19.173 2.237 -1.806 1.00 0.00 O ATOM 387 CB ARG A 25 -19.553 2.734 -5.342 1.00 0.00 C ATOM 388 CG ARG A 25 -19.284 2.030 -6.674 1.00 0.00 C ATOM 389 CD ARG A 25 -20.212 2.557 -7.770 1.00 0.00 C ATOM 390 NE ARG A 25 -20.168 1.659 -8.945 1.00 0.00 N ATOM 391 CZ ARG A 25 -20.112 2.085 -10.215 1.00 0.00 C ATOM 392 NH1 ARG A 25 -20.093 3.398 -10.480 1.00 0.00 N ATOM 393 NH2 ARG A 25 -20.074 1.197 -11.218 1.00 0.00 N ATOM 0 H ARG A 25 -18.974 -0.130 -4.254 1.00 0.00 H new ATOM 0 HA ARG A 25 -17.873 1.790 -4.396 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -20.628 2.826 -5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -19.148 3.745 -5.373 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -18.245 2.183 -6.967 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -19.427 0.956 -6.557 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -21.232 2.626 -7.392 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -19.911 3.564 -8.060 1.00 0.00 H new ATOM 0 HE ARG A 25 -20.181 0.653 -8.778 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -20.121 4.073 -9.716 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -20.050 3.723 -11.446 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -20.088 0.197 -11.015 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -20.031 1.521 -12.184 1.00 0.00 H new TER 407 ARG A 25