USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 156 hydrogens (5 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 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HE2:sc= -0.903! C(o=-0.9!,f=-4.7!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -1.23! K(o=-1.2!,f=-0.17) USER MOD Single : A 15 ASN : amide:sc= -0.878! C(o=-0.88!,f=-6.7!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -16.049 -9.598 -5.200 1.00 0.00 C HETATM 2 O ACE A 0 -16.022 -10.432 -6.105 1.00 0.00 O HETATM 3 CH3 ACE A 0 -14.949 -9.457 -4.345 1.00 0.00 C HETATM 0 H1 ACE A 0 -14.560 -8.441 -4.417 1.00 0.00 H new HETATM 0 H2 ACE A 0 -15.258 -9.655 -3.319 1.00 0.00 H new HETATM 0 H3 ACE A 0 -14.171 -10.164 -4.633 1.00 0.00 H new ATOM 7 N GLY A 1 -17.102 -8.846 -5.037 1.00 0.00 N ATOM 8 CA GLY A 1 -18.224 -9.027 -5.952 1.00 0.00 C ATOM 9 C GLY A 1 -19.320 -8.003 -5.681 1.00 0.00 C ATOM 10 O GLY A 1 -19.992 -7.540 -6.603 1.00 0.00 O ATOM 0 H GLY A 1 -17.219 -8.131 -4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.878 -8.931 -6.981 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.627 -10.034 -5.844 1.00 0.00 H new ATOM 14 N GLN A 2 -19.493 -7.652 -4.411 1.00 0.00 N ATOM 15 CA GLN A 2 -20.512 -6.679 -4.030 1.00 0.00 C ATOM 16 C GLN A 2 -19.888 -5.529 -3.247 1.00 0.00 C ATOM 17 O GLN A 2 -20.108 -4.359 -3.563 1.00 0.00 O ATOM 18 CB GLN A 2 -21.587 -7.356 -3.177 1.00 0.00 C ATOM 19 CG GLN A 2 -22.061 -8.634 -3.873 1.00 0.00 C ATOM 20 CD GLN A 2 -23.581 -8.726 -3.812 1.00 0.00 C ATOM 21 OE1 GLN A 2 -24.277 -8.029 -4.550 1.00 0.00 O ATOM 22 NE2 GLN A 2 -24.143 -9.554 -2.972 1.00 0.00 N ATOM 0 H GLN A 2 -18.946 -8.023 -3.634 1.00 0.00 H new ATOM 0 HA GLN A 2 -20.966 -6.281 -4.938 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -21.188 -7.593 -2.191 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -22.427 -6.678 -3.026 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -21.729 -8.637 -4.911 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -21.616 -9.506 -3.394 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -23.565 -10.131 -2.361 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -25.160 -9.623 -2.927 1.00 0.00 H new ATOM 31 N ARG A 3 -19.109 -5.868 -2.226 1.00 0.00 N ATOM 32 CA ARG A 3 -18.457 -4.851 -1.403 1.00 0.00 C ATOM 33 C ARG A 3 -18.245 -5.375 0.015 1.00 0.00 C ATOM 34 O ARG A 3 -19.087 -6.091 0.556 1.00 0.00 O ATOM 35 CB ARG A 3 -19.312 -3.575 -1.364 1.00 0.00 C ATOM 36 CG ARG A 3 -19.056 -2.818 -0.053 1.00 0.00 C ATOM 37 CD ARG A 3 -19.985 -3.355 1.037 1.00 0.00 C ATOM 38 NE ARG A 3 -21.084 -2.423 1.266 1.00 0.00 N ATOM 39 CZ ARG A 3 -22.242 -2.557 0.629 1.00 0.00 C ATOM 40 NH1 ARG A 3 -22.412 -3.536 -0.219 1.00 0.00 N ATOM 41 NH2 ARG A 3 -23.212 -1.712 0.850 1.00 0.00 N ATOM 0 H ARG A 3 -18.913 -6.830 -1.948 1.00 0.00 H new ATOM 0 HA ARG A 3 -17.487 -4.617 -1.842 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -19.071 -2.938 -2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -20.368 -3.831 -1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -18.016 -2.936 0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -19.226 -1.751 -0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -20.379 -4.328 0.743 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -19.426 -3.504 1.961 1.00 0.00 H new ATOM 0 HE ARG A 3 -20.961 -1.655 1.926 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -21.655 -4.198 -0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -23.301 -3.639 -0.708 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -23.081 -0.948 1.513 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -24.101 -1.816 0.360 1.00 0.00 H new ATOM 55 N HIS A 4 -17.112 -5.014 0.610 1.00 0.00 N ATOM 56 CA HIS A 4 -16.799 -5.454 1.965 1.00 0.00 C ATOM 57 C HIS A 4 -16.184 -4.313 2.769 1.00 0.00 C ATOM 58 O HIS A 4 -16.193 -3.160 2.337 1.00 0.00 O ATOM 59 CB HIS A 4 -15.826 -6.633 1.918 1.00 0.00 C ATOM 60 CG HIS A 4 -15.327 -6.820 0.507 1.00 0.00 C ATOM 61 ND1 HIS A 4 -14.760 -5.785 -0.232 1.00 0.00 N ATOM 62 CD2 HIS A 4 -15.307 -7.920 -0.314 1.00 0.00 C ATOM 63 CE1 HIS A 4 -14.427 -6.286 -1.436 1.00 0.00 C ATOM 64 NE2 HIS A 4 -14.739 -7.580 -1.538 1.00 0.00 N ATOM 0 H HIS A 4 -16.401 -4.423 0.179 1.00 0.00 H new ATOM 0 HA HIS A 4 -17.724 -5.767 2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -14.987 -6.453 2.590 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -16.321 -7.541 2.263 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -14.622 -4.824 0.081 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -15.676 -8.900 -0.050 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -13.964 -5.711 -2.224 1.00 0.00 H new ATOM 73 N SER A 5 -15.651 -4.642 3.941 1.00 0.00 N ATOM 74 CA SER A 5 -15.033 -3.636 4.797 1.00 0.00 C ATOM 75 C SER A 5 -13.836 -2.999 4.100 1.00 0.00 C ATOM 76 O SER A 5 -13.045 -3.690 3.458 1.00 0.00 O ATOM 77 CB SER A 5 -14.581 -4.275 6.111 1.00 0.00 C ATOM 78 OG SER A 5 -13.302 -4.869 5.927 1.00 0.00 O ATOM 0 H SER A 5 -15.634 -5.590 4.318 1.00 0.00 H new ATOM 0 HA SER A 5 -15.771 -2.861 5.005 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.536 -3.523 6.898 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.302 -5.027 6.430 1.00 0.00 H new ATOM 0 HG SER A 5 -13.008 -5.278 6.767 1.00 0.00 H new ATOM 84 N ILE A 6 -13.719 -1.678 4.231 1.00 0.00 N ATOM 85 CA ILE A 6 -12.625 -0.936 3.614 1.00 0.00 C ATOM 86 C ILE A 6 -11.473 -1.869 3.243 1.00 0.00 C ATOM 87 O ILE A 6 -10.797 -2.415 4.115 1.00 0.00 O ATOM 88 CB ILE A 6 -12.155 0.173 4.572 1.00 0.00 C ATOM 89 CG1 ILE A 6 -10.650 0.059 4.890 1.00 0.00 C ATOM 90 CG2 ILE A 6 -12.946 0.075 5.867 1.00 0.00 C ATOM 91 CD1 ILE A 6 -10.187 1.343 5.582 1.00 0.00 C ATOM 0 H ILE A 6 -14.371 -1.100 4.761 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.981 -0.478 2.691 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.323 1.134 4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.465 -0.802 5.532 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.083 -0.100 3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.620 0.857 6.553 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.008 0.198 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.778 -0.901 6.323 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.124 1.270 5.810 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.359 2.194 4.923 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.748 1.481 6.506 1.00 0.00 H new ATOM 103 N VAL A 7 -11.258 -2.051 1.944 1.00 0.00 N ATOM 104 CA VAL A 7 -10.187 -2.921 1.473 1.00 0.00 C ATOM 105 C VAL A 7 -8.933 -2.109 1.164 1.00 0.00 C ATOM 106 O VAL A 7 -8.758 -1.618 0.050 1.00 0.00 O ATOM 107 CB VAL A 7 -10.636 -3.667 0.215 1.00 0.00 C ATOM 108 CG1 VAL A 7 -11.282 -4.995 0.611 1.00 0.00 C ATOM 109 CG2 VAL A 7 -11.652 -2.814 -0.547 1.00 0.00 C ATOM 0 H VAL A 7 -11.806 -1.612 1.204 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.956 -3.640 2.259 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.772 -3.859 -0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.602 -5.526 -0.286 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.559 -5.603 1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.146 -4.804 1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.973 -3.344 -1.444 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.516 -2.622 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.192 -1.867 -0.830 1.00 0.00 H new ATOM 119 N GLN A 8 -8.064 -1.973 2.161 1.00 0.00 N ATOM 120 CA GLN A 8 -6.826 -1.215 1.984 1.00 0.00 C ATOM 121 C GLN A 8 -5.630 -2.018 2.486 1.00 0.00 C ATOM 122 O GLN A 8 -5.070 -1.722 3.542 1.00 0.00 O ATOM 123 CB GLN A 8 -6.911 0.107 2.749 1.00 0.00 C ATOM 124 CG GLN A 8 -8.062 0.944 2.185 1.00 0.00 C ATOM 125 CD GLN A 8 -7.581 1.748 0.982 1.00 0.00 C ATOM 126 OE1 GLN A 8 -8.323 1.926 0.016 1.00 0.00 O ATOM 127 NE2 GLN A 8 -6.376 2.249 0.984 1.00 0.00 N ATOM 0 H GLN A 8 -8.190 -2.372 3.091 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.694 -1.013 0.921 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.070 -0.083 3.810 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.972 0.653 2.661 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.886 0.294 1.892 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.444 1.616 2.953 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.763 2.100 1.786 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.047 2.789 0.184 1.00 0.00 H new ATOM 136 N PRO A 9 -5.236 -3.022 1.750 1.00 0.00 N ATOM 137 CA PRO A 9 -4.081 -3.895 2.115 1.00 0.00 C ATOM 138 C PRO A 9 -2.761 -3.117 2.112 1.00 0.00 C ATOM 139 O PRO A 9 -2.390 -2.527 1.098 1.00 0.00 O ATOM 140 CB PRO A 9 -4.084 -4.966 1.007 1.00 0.00 C ATOM 141 CG PRO A 9 -5.435 -4.895 0.385 1.00 0.00 C ATOM 142 CD PRO A 9 -5.843 -3.442 0.486 1.00 0.00 C ATOM 0 HA PRO A 9 -4.170 -4.309 3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.303 -4.771 0.272 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.894 -5.957 1.419 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.408 -5.225 -0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.143 -5.540 0.906 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.470 -2.858 -0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.927 -3.326 0.499 1.00 0.00 H new ATOM 150 N PRO A 10 -2.046 -3.107 3.213 1.00 0.00 N ATOM 151 CA PRO A 10 -0.746 -2.389 3.321 1.00 0.00 C ATOM 152 C PRO A 10 0.426 -3.270 2.904 1.00 0.00 C ATOM 153 O PRO A 10 0.612 -4.361 3.445 1.00 0.00 O ATOM 154 CB PRO A 10 -0.673 -2.078 4.807 1.00 0.00 C ATOM 155 CG PRO A 10 -1.276 -3.280 5.450 1.00 0.00 C ATOM 156 CD PRO A 10 -2.386 -3.763 4.492 1.00 0.00 C ATOM 0 HA PRO A 10 -0.689 -1.513 2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.355 -1.923 5.133 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.226 -1.172 5.054 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.527 -4.057 5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.686 -3.034 6.430 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.390 -4.849 4.398 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.375 -3.470 4.843 1.00 0.00 H new ATOM 164 N ALA A 11 1.216 -2.798 1.952 1.00 0.00 N ATOM 165 CA ALA A 11 2.361 -3.567 1.494 1.00 0.00 C ATOM 166 C ALA A 11 3.633 -3.119 2.220 1.00 0.00 C ATOM 167 O ALA A 11 3.969 -1.935 2.209 1.00 0.00 O ATOM 168 CB ALA A 11 2.544 -3.388 -0.015 1.00 0.00 C ATOM 0 H ALA A 11 1.088 -1.899 1.487 1.00 0.00 H new ATOM 0 HA ALA A 11 2.179 -4.619 1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.404 -3.968 -0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.650 -3.734 -0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.708 -2.334 -0.239 1.00 0.00 H new ATOM 174 N PRO A 12 4.346 -4.027 2.844 1.00 0.00 N ATOM 175 CA PRO A 12 5.598 -3.689 3.573 1.00 0.00 C ATOM 176 C PRO A 12 6.771 -3.458 2.616 1.00 0.00 C ATOM 177 O PRO A 12 7.095 -4.332 1.811 1.00 0.00 O ATOM 178 CB PRO A 12 5.854 -4.921 4.448 1.00 0.00 C ATOM 179 CG PRO A 12 5.154 -6.056 3.783 1.00 0.00 C ATOM 180 CD PRO A 12 4.040 -5.465 2.922 1.00 0.00 C ATOM 0 HA PRO A 12 5.502 -2.765 4.144 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.922 -5.120 4.537 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.474 -4.767 5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.849 -6.629 3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.743 -6.741 4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.022 -5.920 1.932 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.061 -5.637 3.369 1.00 0.00 H new ATOM 188 N PRO A 13 7.418 -2.318 2.686 1.00 0.00 N ATOM 189 CA PRO A 13 8.584 -2.006 1.800 1.00 0.00 C ATOM 190 C PRO A 13 9.641 -3.114 1.832 1.00 0.00 C ATOM 191 O PRO A 13 10.164 -3.442 2.898 1.00 0.00 O ATOM 192 CB PRO A 13 9.151 -0.725 2.415 1.00 0.00 C ATOM 193 CG PRO A 13 7.978 -0.067 3.033 1.00 0.00 C ATOM 194 CD PRO A 13 7.109 -1.192 3.585 1.00 0.00 C ATOM 0 HA PRO A 13 8.293 -1.909 0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.920 -0.946 3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.611 -0.090 1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.286 0.614 3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.431 0.525 2.299 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.357 -1.423 4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.050 -0.934 3.560 1.00 0.00 H new ATOM 202 N PRO A 14 9.973 -3.688 0.700 1.00 0.00 N ATOM 203 CA PRO A 14 10.996 -4.765 0.623 1.00 0.00 C ATOM 204 C PRO A 14 12.415 -4.209 0.548 1.00 0.00 C ATOM 205 O PRO A 14 12.650 -3.158 -0.048 1.00 0.00 O ATOM 206 CB PRO A 14 10.628 -5.504 -0.660 1.00 0.00 C ATOM 207 CG PRO A 14 9.991 -4.479 -1.542 1.00 0.00 C ATOM 208 CD PRO A 14 9.409 -3.390 -0.631 1.00 0.00 C ATOM 0 HA PRO A 14 10.995 -5.402 1.507 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.511 -5.934 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.943 -6.327 -0.456 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.723 -4.054 -2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.207 -4.930 -2.151 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.694 -2.394 -0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.320 -3.423 -0.618 1.00 0.00 H new ATOM 216 N ASN A 15 13.358 -4.922 1.157 1.00 0.00 N ATOM 217 CA ASN A 15 14.751 -4.491 1.152 1.00 0.00 C ATOM 218 C ASN A 15 15.356 -4.653 -0.241 1.00 0.00 C ATOM 219 O ASN A 15 14.926 -5.509 -1.015 1.00 0.00 O ATOM 220 CB ASN A 15 15.553 -5.317 2.161 1.00 0.00 C ATOM 221 CG ASN A 15 14.848 -5.318 3.513 1.00 0.00 C ATOM 222 OD1 ASN A 15 13.633 -5.506 3.579 1.00 0.00 O ATOM 223 ND2 ASN A 15 15.540 -5.117 4.600 1.00 0.00 N ATOM 0 H ASN A 15 13.184 -5.794 1.657 1.00 0.00 H new ATOM 0 HA ASN A 15 14.791 -3.438 1.431 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.665 -6.339 1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 15 16.556 -4.904 2.265 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.075 -5.115 5.508 1.00 0.00 H new ATOM 0 HD22 ASN A 15 16.546 -4.962 4.542 1.00 0.00 H new ATOM 230 N ALA A 16 16.352 -3.829 -0.557 1.00 0.00 N ATOM 231 CA ALA A 16 17.000 -3.898 -1.861 1.00 0.00 C ATOM 232 C ALA A 16 18.372 -4.557 -1.742 1.00 0.00 C ATOM 233 O ALA A 16 18.967 -4.582 -0.664 1.00 0.00 O ATOM 234 CB ALA A 16 17.154 -2.491 -2.441 1.00 0.00 C ATOM 0 H ALA A 16 16.724 -3.113 0.066 1.00 0.00 H new ATOM 0 HA ALA A 16 16.378 -4.498 -2.526 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.639 -2.550 -3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 16 16.171 -2.034 -2.552 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.762 -1.885 -1.769 1.00 0.00 H new ATOM 240 N PHE A 17 18.871 -5.090 -2.854 1.00 0.00 N ATOM 241 CA PHE A 17 20.174 -5.745 -2.857 1.00 0.00 C ATOM 242 C PHE A 17 21.267 -4.765 -2.445 1.00 0.00 C ATOM 243 O PHE A 17 21.714 -3.945 -3.248 1.00 0.00 O ATOM 244 CB PHE A 17 20.478 -6.295 -4.251 1.00 0.00 C ATOM 245 CG PHE A 17 19.209 -6.330 -5.069 1.00 0.00 C ATOM 246 CD1 PHE A 17 18.211 -7.264 -4.770 1.00 0.00 C ATOM 247 CD2 PHE A 17 19.033 -5.429 -6.126 1.00 0.00 C ATOM 248 CE1 PHE A 17 17.033 -7.301 -5.525 1.00 0.00 C ATOM 249 CE2 PHE A 17 17.860 -5.459 -6.886 1.00 0.00 C ATOM 250 CZ PHE A 17 16.850 -6.394 -6.585 1.00 0.00 C ATOM 0 H PHE A 17 18.397 -5.081 -3.757 1.00 0.00 H new ATOM 0 HA PHE A 17 20.149 -6.566 -2.140 1.00 0.00 H new ATOM 0 HB2 PHE A 17 21.224 -5.672 -4.744 1.00 0.00 H new ATOM 0 HB3 PHE A 17 20.901 -7.297 -4.174 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.350 -7.958 -3.954 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.805 -4.709 -6.355 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.265 -8.025 -5.294 1.00 0.00 H new ATOM 0 HE2 PHE A 17 17.728 -4.766 -7.704 1.00 0.00 H new ATOM 0 HZ PHE A 17 15.939 -6.414 -7.165 1.00 0.00 H new ATOM 260 N VAL A 18 21.693 -4.854 -1.189 1.00 0.00 N ATOM 261 CA VAL A 18 22.735 -3.969 -0.682 1.00 0.00 C ATOM 262 C VAL A 18 22.303 -2.512 -0.797 1.00 0.00 C ATOM 263 O VAL A 18 22.665 -1.820 -1.749 1.00 0.00 O ATOM 264 CB VAL A 18 24.030 -4.184 -1.466 1.00 0.00 C ATOM 265 CG1 VAL A 18 25.161 -3.390 -0.812 1.00 0.00 C ATOM 266 CG2 VAL A 18 24.386 -5.672 -1.465 1.00 0.00 C ATOM 0 H VAL A 18 21.336 -5.525 -0.508 1.00 0.00 H new ATOM 0 HA VAL A 18 22.905 -4.203 0.369 1.00 0.00 H new ATOM 0 HB VAL A 18 23.893 -3.843 -2.492 1.00 0.00 H new ATOM 0 HG11 VAL A 18 26.084 -3.544 -1.371 1.00 0.00 H new ATOM 0 HG12 VAL A 18 24.909 -2.330 -0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 18 25.298 -3.730 0.215 1.00 0.00 H new ATOM 0 HG21 VAL A 18 25.309 -5.826 -2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 18 24.522 -6.013 -0.439 1.00 0.00 H new ATOM 0 HG23 VAL A 18 23.581 -6.239 -1.932 1.00 0.00 H new ATOM 276 N GLU A 19 21.527 -2.051 0.179 1.00 0.00 N ATOM 277 CA GLU A 19 21.051 -0.672 0.176 1.00 0.00 C ATOM 278 C GLU A 19 22.188 0.286 -0.165 1.00 0.00 C ATOM 279 O GLU A 19 22.108 1.037 -1.137 1.00 0.00 O ATOM 280 CB GLU A 19 20.475 -0.313 1.548 1.00 0.00 C ATOM 281 CG GLU A 19 19.910 -1.575 2.213 1.00 0.00 C ATOM 282 CD GLU A 19 20.931 -2.148 3.190 1.00 0.00 C ATOM 283 OE1 GLU A 19 21.172 -1.516 4.205 1.00 0.00 O ATOM 284 OE2 GLU A 19 21.457 -3.213 2.908 1.00 0.00 O ATOM 0 H GLU A 19 21.216 -2.607 0.976 1.00 0.00 H new ATOM 0 HA GLU A 19 20.272 -0.579 -0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 19 21.250 0.126 2.176 1.00 0.00 H new ATOM 0 HB3 GLU A 19 19.691 0.436 1.440 1.00 0.00 H new ATOM 0 HG2 GLU A 19 18.985 -1.337 2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 19 19.664 -2.317 1.454 1.00 0.00 H new ATOM 291 N ILE A 20 23.244 0.253 0.640 1.00 0.00 N ATOM 292 CA ILE A 20 24.392 1.123 0.414 1.00 0.00 C ATOM 293 C ILE A 20 25.512 0.360 -0.287 1.00 0.00 C ATOM 294 O ILE A 20 25.725 0.525 -1.487 1.00 0.00 O ATOM 295 CB ILE A 20 24.903 1.674 1.746 1.00 0.00 C ATOM 296 CG1 ILE A 20 24.321 0.847 2.896 1.00 0.00 C ATOM 297 CG2 ILE A 20 24.469 3.132 1.898 1.00 0.00 C ATOM 298 CD1 ILE A 20 24.772 1.456 4.241 1.00 0.00 C ATOM 0 H ILE A 20 23.329 -0.362 1.449 1.00 0.00 H new ATOM 0 HA ILE A 20 24.077 1.950 -0.222 1.00 0.00 H new ATOM 0 HB ILE A 20 25.991 1.616 1.768 1.00 0.00 H new ATOM 0 HG12 ILE A 20 23.233 0.835 2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 20 24.656 -0.187 2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 20 24.834 3.523 2.848 1.00 0.00 H new ATOM 0 HG22 ILE A 20 24.882 3.722 1.080 1.00 0.00 H new ATOM 0 HG23 ILE A 20 23.381 3.192 1.875 1.00 0.00 H new ATOM 0 HD11 ILE A 20 24.360 0.870 5.062 1.00 0.00 H new ATOM 0 HD12 ILE A 20 25.860 1.445 4.298 1.00 0.00 H new ATOM 0 HD13 ILE A 20 24.415 2.483 4.313 1.00 0.00 H new HETATM 310 N NH2 A 21 26.246 -0.473 0.399 1.00 0.00 N TER 313 NH2 A 21