USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 hydrogens (2 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+ -148:sc= 0.039 (180deg=-0.47!) USER MOD Single : A 3 SER OG : rot 33:sc= 0.864 USER MOD Single : A 7 HIS : no HD1:sc= -0.133 K(o=-0.13,f=-0.66) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -68:sc= 0.275 USER MOD Single : A 14 THR OG1 : rot 77:sc= 0.135 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -12.626 -6.779 10.308 1.00 0.00 N ATOM 2 CA PHE A 1 -11.562 -7.725 9.867 1.00 0.00 C ATOM 3 C PHE A 1 -10.488 -6.958 9.101 1.00 0.00 C ATOM 4 O PHE A 1 -9.345 -7.404 9.003 1.00 0.00 O ATOM 5 CB PHE A 1 -12.180 -8.800 8.969 1.00 0.00 C ATOM 6 CG PHE A 1 -13.501 -9.246 9.551 1.00 0.00 C ATOM 7 CD1 PHE A 1 -14.647 -8.464 9.363 1.00 0.00 C ATOM 8 CD2 PHE A 1 -13.579 -10.440 10.277 1.00 0.00 C ATOM 9 CE1 PHE A 1 -15.872 -8.878 9.902 1.00 0.00 C ATOM 10 CE2 PHE A 1 -14.804 -10.854 10.815 1.00 0.00 C ATOM 11 CZ PHE A 1 -15.950 -10.072 10.627 1.00 0.00 C ATOM 0 H1 PHE A 1 -13.028 -7.105 11.210 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.217 -5.831 10.433 1.00 0.00 H new ATOM 0 H3 PHE A 1 -13.376 -6.741 9.589 1.00 0.00 H new ATOM 0 HA PHE A 1 -11.109 -8.202 10.736 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -12.328 -8.407 7.963 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -11.503 -9.650 8.883 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.587 -7.543 8.803 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -12.694 -11.042 10.422 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -16.756 -8.275 9.758 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -14.865 -11.776 11.374 1.00 0.00 H new ATOM 0 HZ PHE A 1 -16.895 -10.391 11.042 1.00 0.00 H new ATOM 23 N LEU A 2 -10.863 -5.802 8.561 1.00 0.00 N ATOM 24 CA LEU A 2 -9.921 -4.982 7.806 1.00 0.00 C ATOM 25 C LEU A 2 -9.060 -4.151 8.753 1.00 0.00 C ATOM 26 O LEU A 2 -9.575 -3.486 9.652 1.00 0.00 O ATOM 27 CB LEU A 2 -10.681 -4.049 6.855 1.00 0.00 C ATOM 28 CG LEU A 2 -11.195 -4.837 5.643 1.00 0.00 C ATOM 29 CD1 LEU A 2 -12.437 -5.641 6.033 1.00 0.00 C ATOM 30 CD2 LEU A 2 -11.557 -3.860 4.520 1.00 0.00 C ATOM 0 H LEU A 2 -11.804 -5.414 8.631 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.276 -5.643 7.227 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.517 -3.586 7.379 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.026 -3.243 6.524 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.417 -5.520 5.303 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.796 -6.198 5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.184 -6.337 6.833 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.217 -4.962 6.377 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.923 -4.417 3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.333 -3.178 4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.673 -3.289 4.235 1.00 0.00 H new ATOM 42 N SER A 3 -7.749 -4.195 8.543 1.00 0.00 N ATOM 43 CA SER A 3 -6.823 -3.441 9.383 1.00 0.00 C ATOM 44 C SER A 3 -5.381 -3.688 8.948 1.00 0.00 C ATOM 45 O SER A 3 -4.443 -3.167 9.553 1.00 0.00 O ATOM 46 CB SER A 3 -6.997 -3.851 10.849 1.00 0.00 C ATOM 47 OG SER A 3 -8.071 -3.112 11.417 1.00 0.00 O ATOM 0 H SER A 3 -7.305 -4.740 7.804 1.00 0.00 H new ATOM 0 HA SER A 3 -7.044 -2.379 9.275 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.198 -4.920 10.919 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.077 -3.663 11.403 1.00 0.00 H new ATOM 0 HG SER A 3 -8.752 -2.946 10.732 1.00 0.00 H new ATOM 53 N LEU A 4 -5.213 -4.486 7.896 1.00 0.00 N ATOM 54 CA LEU A 4 -3.879 -4.800 7.385 1.00 0.00 C ATOM 55 C LEU A 4 -3.729 -4.310 5.946 1.00 0.00 C ATOM 56 O LEU A 4 -2.633 -3.955 5.513 1.00 0.00 O ATOM 57 CB LEU A 4 -3.644 -6.314 7.441 1.00 0.00 C ATOM 58 CG LEU A 4 -2.137 -6.611 7.421 1.00 0.00 C ATOM 59 CD1 LEU A 4 -1.581 -6.570 8.846 1.00 0.00 C ATOM 60 CD2 LEU A 4 -1.899 -8.003 6.828 1.00 0.00 C ATOM 0 H LEU A 4 -5.978 -4.925 7.383 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.140 -4.294 8.007 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.093 -6.727 8.344 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.130 -6.798 6.594 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.633 -5.860 6.813 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.512 -6.781 8.826 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.747 -5.581 9.273 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.087 -7.318 9.456 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.830 -8.214 6.814 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.408 -8.750 7.437 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.289 -8.037 5.811 1.00 0.00 H new ATOM 72 N ILE A 5 -4.836 -4.299 5.211 1.00 0.00 N ATOM 73 CA ILE A 5 -4.816 -3.855 3.826 1.00 0.00 C ATOM 74 C ILE A 5 -4.686 -2.333 3.730 1.00 0.00 C ATOM 75 O ILE A 5 -4.037 -1.821 2.819 1.00 0.00 O ATOM 76 CB ILE A 5 -6.090 -4.309 3.107 1.00 0.00 C ATOM 77 CG1 ILE A 5 -6.413 -5.755 3.499 1.00 0.00 C ATOM 78 CG2 ILE A 5 -5.881 -4.226 1.593 1.00 0.00 C ATOM 79 CD1 ILE A 5 -5.177 -6.636 3.292 1.00 0.00 C ATOM 0 H ILE A 5 -5.752 -4.591 5.551 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.947 -4.304 3.346 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.918 -3.661 3.395 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.731 -5.797 4.541 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.242 -6.128 2.898 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.788 -4.549 1.082 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.654 -3.197 1.313 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.052 -4.872 1.304 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.411 -7.663 3.572 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.879 -6.604 2.244 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.360 -6.268 3.913 1.00 0.00 H new ATOM 91 N PRO A 6 -5.284 -1.603 4.640 1.00 0.00 N ATOM 92 CA PRO A 6 -5.224 -0.110 4.635 1.00 0.00 C ATOM 93 C PRO A 6 -3.785 0.404 4.663 1.00 0.00 C ATOM 94 O PRO A 6 -3.482 1.460 4.106 1.00 0.00 O ATOM 95 CB PRO A 6 -5.982 0.297 5.907 1.00 0.00 C ATOM 96 CG PRO A 6 -6.845 -0.873 6.243 1.00 0.00 C ATOM 97 CD PRO A 6 -6.082 -2.108 5.770 1.00 0.00 C ATOM 0 HA PRO A 6 -5.658 0.314 3.730 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.292 0.523 6.720 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.581 1.192 5.738 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.038 -0.920 7.315 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.813 -0.799 5.748 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.449 -2.516 6.558 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.759 -2.904 5.460 1.00 0.00 H new ATOM 105 N HIS A 7 -2.906 -0.349 5.314 1.00 0.00 N ATOM 106 CA HIS A 7 -1.505 0.037 5.411 1.00 0.00 C ATOM 107 C HIS A 7 -0.751 -0.366 4.147 1.00 0.00 C ATOM 108 O HIS A 7 0.221 0.283 3.758 1.00 0.00 O ATOM 109 CB HIS A 7 -0.871 -0.644 6.625 1.00 0.00 C ATOM 110 CG HIS A 7 -1.366 0.012 7.885 1.00 0.00 C ATOM 111 ND1 HIS A 7 -2.052 1.216 7.870 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.285 -0.357 9.204 1.00 0.00 C ATOM 113 CE1 HIS A 7 -2.354 1.526 9.144 1.00 0.00 C ATOM 114 NE2 HIS A 7 -1.909 0.600 9.998 1.00 0.00 N ATOM 0 H HIS A 7 -3.138 -1.226 5.780 1.00 0.00 H new ATOM 0 HA HIS A 7 -1.446 1.120 5.523 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.122 -1.705 6.632 1.00 0.00 H new ATOM 0 HB3 HIS A 7 0.215 -0.574 6.568 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.809 -1.254 9.570 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -2.891 2.415 9.440 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -2.006 0.596 11.013 1.00 0.00 H new ATOM 122 N ALA A 8 -1.204 -1.441 3.512 1.00 0.00 N ATOM 123 CA ALA A 8 -0.566 -1.927 2.295 1.00 0.00 C ATOM 124 C ALA A 8 -0.656 -0.883 1.185 1.00 0.00 C ATOM 125 O ALA A 8 0.339 -0.573 0.531 1.00 0.00 O ATOM 126 CB ALA A 8 -1.235 -3.225 1.837 1.00 0.00 C ATOM 0 H ALA A 8 -2.007 -1.990 3.818 1.00 0.00 H new ATOM 0 HA ALA A 8 0.485 -2.118 2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.752 -3.582 0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.139 -3.979 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.291 -3.040 1.639 1.00 0.00 H new ATOM 132 N ILE A 9 -1.854 -0.346 0.977 1.00 0.00 N ATOM 133 CA ILE A 9 -2.057 0.660 -0.061 1.00 0.00 C ATOM 134 C ILE A 9 -1.004 1.758 0.047 1.00 0.00 C ATOM 135 O ILE A 9 -0.203 1.955 -0.867 1.00 0.00 O ATOM 136 CB ILE A 9 -3.452 1.275 0.067 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.507 0.166 0.045 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.697 2.229 -1.106 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.870 0.752 0.417 1.00 0.00 C ATOM 0 H ILE A 9 -2.691 -0.587 1.507 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.965 0.174 -1.032 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.520 1.823 1.007 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.552 -0.288 -0.945 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.235 -0.623 0.746 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.691 2.668 -1.016 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.948 3.021 -1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.627 1.678 -2.044 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.622 -0.037 0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.819 1.185 1.416 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.142 1.526 -0.301 1.00 0.00 H new ATOM 151 N ASN A 10 -1.013 2.471 1.167 1.00 0.00 N ATOM 152 CA ASN A 10 -0.054 3.548 1.382 1.00 0.00 C ATOM 153 C ASN A 10 1.366 3.059 1.118 1.00 0.00 C ATOM 154 O ASN A 10 2.137 3.712 0.414 1.00 0.00 O ATOM 155 CB ASN A 10 -0.161 4.064 2.818 1.00 0.00 C ATOM 156 CG ASN A 10 0.536 5.415 2.939 1.00 0.00 C ATOM 157 OD1 ASN A 10 -0.018 6.438 2.537 1.00 0.00 O ATOM 158 ND2 ASN A 10 1.726 5.480 3.472 1.00 0.00 N ATOM 0 H ASN A 10 -1.668 2.325 1.935 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.282 4.358 0.689 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.209 4.159 3.102 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.292 3.349 3.505 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.199 6.380 3.556 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.183 4.631 3.804 1.00 0.00 H new ATOM 165 N ALA A 11 1.706 1.907 1.686 1.00 0.00 N ATOM 166 CA ALA A 11 3.038 1.340 1.504 1.00 0.00 C ATOM 167 C ALA A 11 3.462 1.429 0.041 1.00 0.00 C ATOM 168 O ALA A 11 4.586 1.827 -0.266 1.00 0.00 O ATOM 169 CB ALA A 11 3.049 -0.123 1.953 1.00 0.00 C ATOM 0 H ALA A 11 1.083 1.351 2.272 1.00 0.00 H new ATOM 0 HA ALA A 11 3.742 1.911 2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.047 -0.539 1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.775 -0.182 3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.333 -0.691 1.359 1.00 0.00 H new ATOM 175 N VAL A 12 2.555 1.057 -0.856 1.00 0.00 N ATOM 176 CA VAL A 12 2.844 1.099 -2.283 1.00 0.00 C ATOM 177 C VAL A 12 3.133 2.529 -2.732 1.00 0.00 C ATOM 178 O VAL A 12 4.159 2.799 -3.356 1.00 0.00 O ATOM 179 CB VAL A 12 1.657 0.545 -3.074 1.00 0.00 C ATOM 180 CG1 VAL A 12 1.931 0.679 -4.573 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.457 -0.931 -2.723 1.00 0.00 C ATOM 0 H VAL A 12 1.619 0.725 -0.621 1.00 0.00 H new ATOM 0 HA VAL A 12 3.725 0.486 -2.472 1.00 0.00 H new ATOM 0 HB VAL A 12 0.758 1.107 -2.819 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.084 0.284 -5.134 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.074 1.730 -4.824 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.830 0.119 -4.830 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.612 -1.327 -3.286 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.357 -1.491 -2.978 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.260 -1.028 -1.655 1.00 0.00 H new ATOM 191 N SER A 13 2.221 3.441 -2.411 1.00 0.00 N ATOM 192 CA SER A 13 2.387 4.839 -2.788 1.00 0.00 C ATOM 193 C SER A 13 3.771 5.342 -2.388 1.00 0.00 C ATOM 194 O SER A 13 4.254 6.344 -2.916 1.00 0.00 O ATOM 195 CB SER A 13 1.309 5.691 -2.112 1.00 0.00 C ATOM 196 OG SER A 13 1.870 6.360 -0.989 1.00 0.00 O ATOM 0 H SER A 13 1.365 3.239 -1.894 1.00 0.00 H new ATOM 0 HA SER A 13 2.287 4.921 -3.870 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.908 6.417 -2.819 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.477 5.061 -1.796 1.00 0.00 H new ATOM 0 HG SER A 13 2.098 5.704 -0.298 1.00 0.00 H new ATOM 202 N THR A 14 4.404 4.641 -1.454 1.00 0.00 N ATOM 203 CA THR A 14 5.733 5.026 -0.992 1.00 0.00 C ATOM 204 C THR A 14 6.800 4.444 -1.906 1.00 0.00 C ATOM 205 O THR A 14 7.828 5.070 -2.165 1.00 0.00 O ATOM 206 CB THR A 14 5.955 4.532 0.440 1.00 0.00 C ATOM 207 OG1 THR A 14 4.721 4.552 1.142 1.00 0.00 O ATOM 208 CG2 THR A 14 6.963 5.438 1.151 1.00 0.00 C ATOM 0 H THR A 14 4.022 3.809 -1.004 1.00 0.00 H new ATOM 0 HA THR A 14 5.805 6.113 -1.012 1.00 0.00 H new ATOM 0 HB THR A 14 6.345 3.514 0.414 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.175 3.787 0.866 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.117 5.082 2.170 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.911 5.420 0.613 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.580 6.458 1.177 1.00 0.00 H new ATOM 216 N LEU A 15 6.541 3.245 -2.395 1.00 0.00 N ATOM 217 CA LEU A 15 7.471 2.575 -3.288 1.00 0.00 C ATOM 218 C LEU A 15 7.659 3.409 -4.548 1.00 0.00 C ATOM 219 O LEU A 15 8.781 3.615 -5.007 1.00 0.00 O ATOM 220 CB LEU A 15 6.929 1.185 -3.651 1.00 0.00 C ATOM 221 CG LEU A 15 7.572 0.120 -2.750 1.00 0.00 C ATOM 222 CD1 LEU A 15 6.668 -1.113 -2.687 1.00 0.00 C ATOM 223 CD2 LEU A 15 8.938 -0.280 -3.322 1.00 0.00 C ATOM 0 H LEU A 15 5.694 2.714 -2.189 1.00 0.00 H new ATOM 0 HA LEU A 15 8.434 2.460 -2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.845 1.166 -3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.141 0.965 -4.697 1.00 0.00 H new ATOM 0 HG LEU A 15 7.702 0.527 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.126 -1.868 -2.047 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.697 -0.832 -2.279 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.536 -1.519 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.393 -1.036 -2.682 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.808 -0.685 -4.326 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.585 0.596 -3.366 1.00 0.00 H new ATOM 235 N VAL A 16 6.550 3.894 -5.094 1.00 0.00 N ATOM 236 CA VAL A 16 6.598 4.712 -6.293 1.00 0.00 C ATOM 237 C VAL A 16 7.277 6.048 -6.010 1.00 0.00 C ATOM 238 O VAL A 16 7.616 6.788 -6.933 1.00 0.00 O ATOM 239 CB VAL A 16 5.191 4.952 -6.812 1.00 0.00 C ATOM 240 CG1 VAL A 16 5.253 5.560 -8.215 1.00 0.00 C ATOM 241 CG2 VAL A 16 4.429 3.626 -6.861 1.00 0.00 C ATOM 0 H VAL A 16 5.612 3.734 -4.725 1.00 0.00 H new ATOM 0 HA VAL A 16 7.178 4.181 -7.048 1.00 0.00 H new ATOM 0 HB VAL A 16 4.675 5.642 -6.144 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.241 5.730 -8.583 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.790 6.508 -8.177 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.772 4.875 -8.886 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.420 3.800 -7.234 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.946 2.933 -7.525 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.377 3.199 -5.860 1.00 0.00 H new ATOM 251 N HIS A 17 7.477 6.351 -4.730 1.00 0.00 N ATOM 252 CA HIS A 17 8.122 7.604 -4.350 1.00 0.00 C ATOM 253 C HIS A 17 9.467 7.743 -5.058 1.00 0.00 C ATOM 254 O HIS A 17 9.686 8.687 -5.816 1.00 0.00 O ATOM 255 CB HIS A 17 8.331 7.652 -2.835 1.00 0.00 C ATOM 256 CG HIS A 17 8.707 9.048 -2.423 1.00 0.00 C ATOM 257 ND1 HIS A 17 7.764 10.050 -2.260 1.00 0.00 N ATOM 258 CD2 HIS A 17 9.919 9.625 -2.138 1.00 0.00 C ATOM 259 CE1 HIS A 17 8.418 11.168 -1.892 1.00 0.00 C ATOM 260 NE2 HIS A 17 9.734 10.963 -1.802 1.00 0.00 N ATOM 0 H HIS A 17 7.206 5.755 -3.948 1.00 0.00 H new ATOM 0 HA HIS A 17 7.476 8.430 -4.648 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.420 7.343 -2.322 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.114 6.952 -2.543 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.872 9.118 -2.170 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.937 12.114 -1.694 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.450 11.641 -1.543 1.00 0.00 H new ATOM 268 N HIS A 18 10.362 6.792 -4.806 1.00 0.00 N ATOM 269 CA HIS A 18 11.681 6.811 -5.427 1.00 0.00 C ATOM 270 C HIS A 18 11.632 6.133 -6.791 1.00 0.00 C ATOM 271 O HIS A 18 12.058 6.701 -7.797 1.00 0.00 O ATOM 272 CB HIS A 18 12.689 6.083 -4.530 1.00 0.00 C ATOM 273 CG HIS A 18 14.075 6.607 -4.794 1.00 0.00 C ATOM 274 ND1 HIS A 18 14.360 7.963 -4.825 1.00 0.00 N ATOM 275 CD2 HIS A 18 15.264 5.969 -5.044 1.00 0.00 C ATOM 276 CE1 HIS A 18 15.674 8.097 -5.084 1.00 0.00 C ATOM 277 NE2 HIS A 18 16.273 6.912 -5.226 1.00 0.00 N ATOM 0 H HIS A 18 10.199 6.003 -4.180 1.00 0.00 H new ATOM 0 HA HIS A 18 11.992 7.848 -5.556 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.429 6.228 -3.482 1.00 0.00 H new ATOM 0 HB3 HIS A 18 12.653 5.011 -4.722 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.397 4.898 -5.092 1.00 0.00 H new ATOM 0 HE1 HIS A 18 16.182 9.047 -5.167 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.258 6.735 -5.425 1.00 0.00 H new ATOM 285 N PHE A 19 11.105 4.915 -6.812 1.00 0.00 N ATOM 286 CA PHE A 19 10.996 4.157 -8.048 1.00 0.00 C ATOM 287 C PHE A 19 10.354 5.009 -9.140 1.00 0.00 C ATOM 288 O PHE A 19 11.050 5.553 -9.998 1.00 0.00 O ATOM 289 CB PHE A 19 10.150 2.907 -7.807 1.00 0.00 C ATOM 290 CG PHE A 19 10.973 1.864 -7.084 1.00 0.00 C ATOM 291 CD1 PHE A 19 11.320 2.051 -5.740 1.00 0.00 C ATOM 292 CD2 PHE A 19 11.388 0.709 -7.759 1.00 0.00 C ATOM 293 CE1 PHE A 19 12.082 1.084 -5.074 1.00 0.00 C ATOM 294 CE2 PHE A 19 12.149 -0.257 -7.092 1.00 0.00 C ATOM 295 CZ PHE A 19 12.497 -0.070 -5.750 1.00 0.00 C ATOM 0 H PHE A 19 10.747 4.433 -5.987 1.00 0.00 H new ATOM 0 HA PHE A 19 11.995 3.866 -8.373 1.00 0.00 H new ATOM 0 HB2 PHE A 19 9.269 3.161 -7.218 1.00 0.00 H new ATOM 0 HB3 PHE A 19 9.794 2.509 -8.757 1.00 0.00 H new ATOM 0 HD1 PHE A 19 11.000 2.941 -5.218 1.00 0.00 H new ATOM 0 HD2 PHE A 19 11.120 0.564 -8.795 1.00 0.00 H new ATOM 0 HE1 PHE A 19 12.350 1.228 -4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 19 12.468 -1.147 -7.613 1.00 0.00 H new ATOM 0 HZ PHE A 19 13.085 -0.815 -5.236 1.00 0.00 H new HETATM 305 N NH2 A 20 9.058 5.156 -9.159 1.00 0.00 N TER 308 NH2 A 20