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+ 138:sc= 1.48 (180deg=0.124) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.0158 X(o=-0.016,f=-0.11) USER MOD Single : A 10 ASN : amide:sc= -0.23 K(o=-0.23,f=-1.7!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 51:sc= 0.218 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -12.897 -7.173 8.001 1.00 0.00 N ATOM 2 CA PHE A 1 -13.159 -5.945 8.805 1.00 0.00 C ATOM 3 C PHE A 1 -12.024 -4.948 8.591 1.00 0.00 C ATOM 4 O PHE A 1 -11.567 -4.302 9.534 1.00 0.00 O ATOM 5 CB PHE A 1 -13.256 -6.320 10.286 1.00 0.00 C ATOM 6 CG PHE A 1 -14.012 -7.620 10.429 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.411 -7.622 10.423 1.00 0.00 C ATOM 8 CD2 PHE A 1 -13.311 -8.825 10.570 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.111 -8.827 10.555 1.00 0.00 C ATOM 10 CE2 PHE A 1 -14.011 -10.030 10.703 1.00 0.00 C ATOM 11 CZ PHE A 1 -15.410 -10.032 10.696 1.00 0.00 C ATOM 0 H1 PHE A 1 -13.130 -8.014 8.566 1.00 0.00 H new ATOM 0 H2 PHE A 1 -13.485 -7.158 7.143 1.00 0.00 H new ATOM 0 H3 PHE A 1 -11.893 -7.204 7.732 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.098 -5.490 8.489 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -12.258 -6.419 10.713 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.763 -5.530 10.840 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.951 -6.693 10.316 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -12.231 -8.824 10.576 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.191 -8.828 10.548 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -13.471 -10.959 10.811 1.00 0.00 H new ATOM 0 HZ PHE A 1 -15.949 -10.962 10.799 1.00 0.00 H new ATOM 23 N LEU A 2 -11.573 -4.830 7.346 1.00 0.00 N ATOM 24 CA LEU A 2 -10.490 -3.908 7.018 1.00 0.00 C ATOM 25 C LEU A 2 -9.247 -4.227 7.841 1.00 0.00 C ATOM 26 O LEU A 2 -8.845 -3.449 8.706 1.00 0.00 O ATOM 27 CB LEU A 2 -10.928 -2.467 7.289 1.00 0.00 C ATOM 28 CG LEU A 2 -12.343 -2.249 6.750 1.00 0.00 C ATOM 29 CD1 LEU A 2 -12.762 -0.797 6.989 1.00 0.00 C ATOM 30 CD2 LEU A 2 -12.371 -2.547 5.249 1.00 0.00 C ATOM 0 H LEU A 2 -11.937 -5.357 6.552 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.251 -4.021 5.961 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.901 -2.263 8.359 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.236 -1.771 6.814 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.034 -2.917 7.265 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.770 -0.641 6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.744 -0.584 8.058 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.071 -0.129 6.475 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.380 -2.391 4.866 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.680 -1.881 4.733 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.073 -3.582 5.078 1.00 0.00 H new ATOM 42 N SER A 3 -8.641 -5.378 7.567 1.00 0.00 N ATOM 43 CA SER A 3 -7.444 -5.791 8.287 1.00 0.00 C ATOM 44 C SER A 3 -6.319 -4.780 8.083 1.00 0.00 C ATOM 45 O SER A 3 -6.557 -3.573 8.041 1.00 0.00 O ATOM 46 CB SER A 3 -6.990 -7.167 7.801 1.00 0.00 C ATOM 47 OG SER A 3 -8.084 -8.073 7.867 1.00 0.00 O ATOM 0 H SER A 3 -8.958 -6.037 6.856 1.00 0.00 H new ATOM 0 HA SER A 3 -7.683 -5.842 9.349 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.619 -7.100 6.778 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.166 -7.529 8.416 1.00 0.00 H new ATOM 0 HG SER A 3 -7.797 -8.956 7.554 1.00 0.00 H new ATOM 53 N LEU A 4 -5.095 -5.282 7.956 1.00 0.00 N ATOM 54 CA LEU A 4 -3.938 -4.415 7.757 1.00 0.00 C ATOM 55 C LEU A 4 -3.787 -4.057 6.282 1.00 0.00 C ATOM 56 O LEU A 4 -2.672 -3.919 5.778 1.00 0.00 O ATOM 57 CB LEU A 4 -2.669 -5.122 8.249 1.00 0.00 C ATOM 58 CG LEU A 4 -1.563 -4.091 8.509 1.00 0.00 C ATOM 59 CD1 LEU A 4 -1.674 -3.562 9.942 1.00 0.00 C ATOM 60 CD2 LEU A 4 -0.194 -4.751 8.321 1.00 0.00 C ATOM 0 H LEU A 4 -4.879 -6.278 7.987 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.087 -3.498 8.327 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.883 -5.677 9.163 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.335 -5.847 7.506 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.673 -3.264 7.807 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.886 -2.830 10.122 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.647 -3.090 10.081 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.568 -4.389 10.644 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.592 -4.018 8.506 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.090 -5.579 9.022 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.108 -5.126 7.301 1.00 0.00 H new ATOM 72 N ILE A 5 -4.916 -3.914 5.594 1.00 0.00 N ATOM 73 CA ILE A 5 -4.902 -3.580 4.179 1.00 0.00 C ATOM 74 C ILE A 5 -4.616 -2.093 3.952 1.00 0.00 C ATOM 75 O ILE A 5 -3.981 -1.727 2.963 1.00 0.00 O ATOM 76 CB ILE A 5 -6.243 -3.945 3.537 1.00 0.00 C ATOM 77 CG1 ILE A 5 -6.659 -5.347 3.988 1.00 0.00 C ATOM 78 CG2 ILE A 5 -6.100 -3.923 2.014 1.00 0.00 C ATOM 79 CD1 ILE A 5 -8.001 -5.710 3.349 1.00 0.00 C ATOM 0 H ILE A 5 -5.848 -4.024 5.994 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.102 -4.156 3.714 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.001 -3.224 3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.899 -6.074 3.701 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.740 -5.382 5.074 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.054 -4.183 1.555 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.802 -2.926 1.691 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.342 -4.645 1.709 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.298 -6.708 3.669 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.758 -4.989 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.904 -5.691 2.263 1.00 0.00 H new ATOM 91 N PRO A 6 -5.070 -1.233 4.832 1.00 0.00 N ATOM 92 CA PRO A 6 -4.852 0.239 4.694 1.00 0.00 C ATOM 93 C PRO A 6 -3.373 0.593 4.554 1.00 0.00 C ATOM 94 O PRO A 6 -2.992 1.374 3.682 1.00 0.00 O ATOM 95 CB PRO A 6 -5.442 0.824 5.985 1.00 0.00 C ATOM 96 CG PRO A 6 -6.403 -0.206 6.479 1.00 0.00 C ATOM 97 CD PRO A 6 -5.836 -1.556 6.046 1.00 0.00 C ATOM 0 HA PRO A 6 -5.321 0.637 3.794 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.662 1.020 6.721 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.945 1.772 5.794 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.505 -0.156 7.563 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.396 -0.047 6.058 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.201 -1.991 6.818 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.628 -2.277 5.841 1.00 0.00 H new ATOM 105 N HIS A 7 -2.545 0.015 5.418 1.00 0.00 N ATOM 106 CA HIS A 7 -1.113 0.279 5.381 1.00 0.00 C ATOM 107 C HIS A 7 -0.500 -0.274 4.096 1.00 0.00 C ATOM 108 O HIS A 7 0.437 0.305 3.546 1.00 0.00 O ATOM 109 CB HIS A 7 -0.436 -0.367 6.593 1.00 0.00 C ATOM 110 CG HIS A 7 -0.620 0.511 7.802 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.073 1.782 7.882 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.285 0.314 8.986 1.00 0.00 C ATOM 113 CE1 HIS A 7 -0.415 2.297 9.077 1.00 0.00 C ATOM 114 NE2 HIS A 7 -1.155 1.443 9.790 1.00 0.00 N ATOM 0 H HIS A 7 -2.839 -0.635 6.147 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.957 1.357 5.408 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -0.863 -1.353 6.778 1.00 0.00 H new ATOM 0 HB3 HIS A 7 0.626 -0.512 6.395 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.827 -0.581 9.254 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.127 3.280 9.418 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -1.542 1.587 10.723 1.00 0.00 H new ATOM 122 N ALA A 8 -1.035 -1.395 3.625 1.00 0.00 N ATOM 123 CA ALA A 8 -0.533 -2.015 2.405 1.00 0.00 C ATOM 124 C ALA A 8 -0.634 -1.047 1.230 1.00 0.00 C ATOM 125 O ALA A 8 0.323 -0.866 0.478 1.00 0.00 O ATOM 126 CB ALA A 8 -1.335 -3.281 2.096 1.00 0.00 C ATOM 0 H ALA A 8 -1.810 -1.890 4.066 1.00 0.00 H new ATOM 0 HA ALA A 8 0.515 -2.275 2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.954 -3.739 1.183 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.237 -3.984 2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.385 -3.023 1.962 1.00 0.00 H new ATOM 132 N ILE A 9 -1.801 -0.429 1.079 1.00 0.00 N ATOM 133 CA ILE A 9 -2.019 0.518 -0.008 1.00 0.00 C ATOM 134 C ILE A 9 -0.953 1.609 0.008 1.00 0.00 C ATOM 135 O ILE A 9 -0.342 1.910 -1.017 1.00 0.00 O ATOM 136 CB ILE A 9 -3.405 1.150 0.124 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.472 0.063 -0.016 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.597 2.197 -0.974 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.834 0.629 0.389 1.00 0.00 C ATOM 0 H ILE A 9 -2.605 -0.566 1.691 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.954 -0.020 -0.954 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.496 1.628 1.099 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.507 -0.297 -1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.220 -0.792 0.612 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.585 2.647 -0.879 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.835 2.971 -0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.507 1.721 -1.950 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.594 -0.146 0.289 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.794 0.967 1.424 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.086 1.470 -0.258 1.00 0.00 H new ATOM 151 N ASN A 10 -0.736 2.200 1.179 1.00 0.00 N ATOM 152 CA ASN A 10 0.258 3.258 1.318 1.00 0.00 C ATOM 153 C ASN A 10 1.631 2.769 0.868 1.00 0.00 C ATOM 154 O ASN A 10 2.352 3.473 0.161 1.00 0.00 O ATOM 155 CB ASN A 10 0.332 3.716 2.775 1.00 0.00 C ATOM 156 CG ASN A 10 1.078 5.043 2.868 1.00 0.00 C ATOM 157 OD1 ASN A 10 2.249 5.125 2.495 1.00 0.00 O ATOM 158 ND2 ASN A 10 0.467 6.092 3.346 1.00 0.00 N ATOM 0 H ASN A 10 -1.231 1.966 2.039 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.041 4.095 0.687 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.673 3.825 3.182 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.839 2.962 3.377 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.959 6.983 3.412 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.503 6.021 3.654 1.00 0.00 H new ATOM 165 N ALA A 11 1.985 1.557 1.283 1.00 0.00 N ATOM 166 CA ALA A 11 3.275 0.981 0.919 1.00 0.00 C ATOM 167 C ALA A 11 3.521 1.111 -0.581 1.00 0.00 C ATOM 168 O ALA A 11 4.648 1.350 -1.016 1.00 0.00 O ATOM 169 CB ALA A 11 3.318 -0.494 1.320 1.00 0.00 C ATOM 0 H ALA A 11 1.402 0.958 1.867 1.00 0.00 H new ATOM 0 HA ALA A 11 4.056 1.526 1.449 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.284 -0.918 1.045 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.176 -0.583 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.525 -1.035 0.804 1.00 0.00 H new ATOM 175 N VAL A 12 2.463 0.945 -1.367 1.00 0.00 N ATOM 176 CA VAL A 12 2.578 1.042 -2.814 1.00 0.00 C ATOM 177 C VAL A 12 2.829 2.483 -3.243 1.00 0.00 C ATOM 178 O VAL A 12 3.641 2.745 -4.131 1.00 0.00 O ATOM 179 CB VAL A 12 1.300 0.523 -3.475 1.00 0.00 C ATOM 180 CG1 VAL A 12 1.531 0.363 -4.979 1.00 0.00 C ATOM 181 CG2 VAL A 12 0.931 -0.833 -2.870 1.00 0.00 C ATOM 0 H VAL A 12 1.522 0.744 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 12 3.425 0.433 -3.131 1.00 0.00 H new ATOM 0 HB VAL A 12 0.489 1.232 -3.306 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.620 -0.007 -5.450 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.797 1.328 -5.411 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.341 -0.346 -5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.020 -1.205 -3.339 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.742 -1.540 -3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.767 -0.721 -1.798 1.00 0.00 H new ATOM 191 N SER A 13 2.123 3.416 -2.613 1.00 0.00 N ATOM 192 CA SER A 13 2.274 4.827 -2.942 1.00 0.00 C ATOM 193 C SER A 13 3.679 5.312 -2.596 1.00 0.00 C ATOM 194 O SER A 13 4.152 6.311 -3.138 1.00 0.00 O ATOM 195 CB SER A 13 1.230 5.651 -2.184 1.00 0.00 C ATOM 196 OG SER A 13 0.163 5.979 -3.065 1.00 0.00 O ATOM 0 H SER A 13 1.445 3.222 -1.876 1.00 0.00 H new ATOM 0 HA SER A 13 2.121 4.954 -4.014 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.853 5.086 -1.331 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.684 6.560 -1.789 1.00 0.00 H new ATOM 0 HG SER A 13 -0.509 6.505 -2.583 1.00 0.00 H new ATOM 202 N THR A 14 4.342 4.598 -1.693 1.00 0.00 N ATOM 203 CA THR A 14 5.695 4.967 -1.285 1.00 0.00 C ATOM 204 C THR A 14 6.711 4.442 -2.289 1.00 0.00 C ATOM 205 O THR A 14 7.734 5.076 -2.550 1.00 0.00 O ATOM 206 CB THR A 14 6.000 4.397 0.107 1.00 0.00 C ATOM 207 OG1 THR A 14 5.249 3.207 0.304 1.00 0.00 O ATOM 208 CG2 THR A 14 5.625 5.421 1.181 1.00 0.00 C ATOM 0 H THR A 14 3.970 3.767 -1.232 1.00 0.00 H new ATOM 0 HA THR A 14 5.762 6.054 -1.249 1.00 0.00 H new ATOM 0 HB THR A 14 7.065 4.175 0.180 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.383 2.606 -0.458 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.844 5.011 2.167 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.202 6.333 1.031 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.561 5.649 1.111 1.00 0.00 H new ATOM 216 N LEU A 15 6.413 3.283 -2.847 1.00 0.00 N ATOM 217 CA LEU A 15 7.291 2.662 -3.828 1.00 0.00 C ATOM 218 C LEU A 15 7.458 3.575 -5.040 1.00 0.00 C ATOM 219 O LEU A 15 8.577 3.882 -5.450 1.00 0.00 O ATOM 220 CB LEU A 15 6.701 1.312 -4.266 1.00 0.00 C ATOM 221 CG LEU A 15 7.376 0.167 -3.496 1.00 0.00 C ATOM 222 CD1 LEU A 15 6.445 -1.046 -3.464 1.00 0.00 C ATOM 223 CD2 LEU A 15 8.684 -0.219 -4.193 1.00 0.00 C ATOM 0 H LEU A 15 5.569 2.750 -2.639 1.00 0.00 H new ATOM 0 HA LEU A 15 8.270 2.499 -3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.626 1.300 -4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.844 1.174 -5.338 1.00 0.00 H new ATOM 0 HG LEU A 15 7.587 0.493 -2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.924 -1.858 -2.918 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.512 -0.776 -2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.234 -1.369 -4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.162 -1.031 -3.646 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.471 -0.543 -5.212 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.351 0.643 -4.218 1.00 0.00 H new ATOM 235 N VAL A 16 6.335 4.005 -5.608 1.00 0.00 N ATOM 236 CA VAL A 16 6.368 4.882 -6.769 1.00 0.00 C ATOM 237 C VAL A 16 6.980 6.231 -6.410 1.00 0.00 C ATOM 238 O VAL A 16 7.443 6.967 -7.282 1.00 0.00 O ATOM 239 CB VAL A 16 4.963 5.084 -7.306 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.992 6.069 -8.478 1.00 0.00 C ATOM 241 CG2 VAL A 16 4.396 3.742 -7.777 1.00 0.00 C ATOM 0 H VAL A 16 5.399 3.762 -5.285 1.00 0.00 H new ATOM 0 HA VAL A 16 6.985 4.413 -7.536 1.00 0.00 H new ATOM 0 HB VAL A 16 4.331 5.487 -6.515 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.981 6.210 -8.860 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.389 7.026 -8.139 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.627 5.673 -9.271 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.387 3.888 -8.162 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.030 3.336 -8.565 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.367 3.045 -6.939 1.00 0.00 H new ATOM 251 N HIS A 17 6.975 6.548 -5.121 1.00 0.00 N ATOM 252 CA HIS A 17 7.528 7.811 -4.651 1.00 0.00 C ATOM 253 C HIS A 17 9.037 7.853 -4.873 1.00 0.00 C ATOM 254 O HIS A 17 9.540 8.688 -5.625 1.00 0.00 O ATOM 255 CB HIS A 17 7.220 7.991 -3.161 1.00 0.00 C ATOM 256 CG HIS A 17 7.306 9.450 -2.799 1.00 0.00 C ATOM 257 ND1 HIS A 17 6.189 10.269 -2.759 1.00 0.00 N ATOM 258 CD2 HIS A 17 8.370 10.249 -2.460 1.00 0.00 C ATOM 259 CE1 HIS A 17 6.600 11.501 -2.407 1.00 0.00 C ATOM 260 NE2 HIS A 17 7.920 11.544 -2.212 1.00 0.00 N ATOM 0 H HIS A 17 6.596 5.951 -4.386 1.00 0.00 H new ATOM 0 HA HIS A 17 7.070 8.622 -5.217 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.224 7.609 -2.937 1.00 0.00 H new ATOM 0 HB3 HIS A 17 7.925 7.415 -2.562 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.398 9.924 -2.396 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.943 12.351 -2.296 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.479 12.352 -1.940 1.00 0.00 H new ATOM 268 N HIS A 18 9.754 6.948 -4.214 1.00 0.00 N ATOM 269 CA HIS A 18 11.206 6.891 -4.345 1.00 0.00 C ATOM 270 C HIS A 18 11.602 6.078 -5.573 1.00 0.00 C ATOM 271 O HIS A 18 12.159 6.613 -6.531 1.00 0.00 O ATOM 272 CB HIS A 18 11.819 6.261 -3.092 1.00 0.00 C ATOM 273 CG HIS A 18 13.283 6.600 -3.020 1.00 0.00 C ATOM 274 ND1 HIS A 18 14.267 5.722 -3.447 1.00 0.00 N ATOM 275 CD2 HIS A 18 13.945 7.717 -2.575 1.00 0.00 C ATOM 276 CE1 HIS A 18 15.456 6.321 -3.252 1.00 0.00 C ATOM 277 NE2 HIS A 18 15.317 7.539 -2.721 1.00 0.00 N ATOM 0 H HIS A 18 9.356 6.248 -3.588 1.00 0.00 H new ATOM 0 HA HIS A 18 11.582 7.908 -4.461 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.307 6.626 -2.202 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.687 5.179 -3.115 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.472 8.601 -2.172 1.00 0.00 H new ATOM 0 HE1 HIS A 18 16.407 5.872 -3.495 1.00 0.00 H new ATOM 0 HE2 HIS A 18 16.057 8.197 -2.476 1.00 0.00 H new ATOM 285 N PHE A 19 11.313 4.781 -5.535 1.00 0.00 N ATOM 286 CA PHE A 19 11.643 3.902 -6.650 1.00 0.00 C ATOM 287 C PHE A 19 10.841 4.289 -7.889 1.00 0.00 C ATOM 288 O PHE A 19 11.165 5.265 -8.565 1.00 0.00 O ATOM 289 CB PHE A 19 11.339 2.450 -6.270 1.00 0.00 C ATOM 290 CG PHE A 19 12.471 1.895 -5.436 1.00 0.00 C ATOM 291 CD1 PHE A 19 12.582 2.246 -4.085 1.00 0.00 C ATOM 292 CD2 PHE A 19 13.408 1.029 -6.012 1.00 0.00 C ATOM 293 CE1 PHE A 19 13.630 1.734 -3.311 1.00 0.00 C ATOM 294 CE2 PHE A 19 14.456 0.516 -5.238 1.00 0.00 C ATOM 295 CZ PHE A 19 14.567 0.868 -3.888 1.00 0.00 C ATOM 0 H PHE A 19 10.854 4.319 -4.750 1.00 0.00 H new ATOM 0 HA PHE A 19 12.705 4.004 -6.875 1.00 0.00 H new ATOM 0 HB2 PHE A 19 10.404 2.398 -5.712 1.00 0.00 H new ATOM 0 HB3 PHE A 19 11.208 1.848 -7.169 1.00 0.00 H new ATOM 0 HD1 PHE A 19 11.858 2.912 -3.640 1.00 0.00 H new ATOM 0 HD2 PHE A 19 13.323 0.757 -7.054 1.00 0.00 H new ATOM 0 HE1 PHE A 19 13.716 2.007 -2.270 1.00 0.00 H new ATOM 0 HE2 PHE A 19 15.179 -0.152 -5.683 1.00 0.00 H new ATOM 0 HZ PHE A 19 15.375 0.472 -3.291 1.00 0.00 H new HETATM 305 N NH2 A 20 9.803 3.573 -8.230 1.00 0.00 N TER 308 NH2 A 20