USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=1 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= -0.133 K(o=-0.13,f=-1.8!) USER MOD Single : A 4 HIS : no HD1:sc= -0.541 X(o=-0.54,f=-0.55) USER MOD Single : A 5 SER OG : rot 68:sc= 1.23 USER MOD Single : A 8 GLN : amide:sc= -0.107 K(o=-0.11,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= -0.494 K(o=-0.49,f=-3.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -15.711 -11.389 9.836 1.00 0.00 C HETATM 2 O ACE A 0 -16.222 -11.505 10.950 1.00 0.00 O HETATM 3 CH3 ACE A 0 -14.383 -11.782 9.631 1.00 0.00 C HETATM 0 H1 ACE A 0 -14.348 -12.564 8.873 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.798 -10.926 9.296 1.00 0.00 H new HETATM 0 H3 ACE A 0 -13.968 -12.162 10.564 1.00 0.00 H new ATOM 7 N GLY A 1 -16.407 -10.901 8.846 1.00 0.00 N ATOM 8 CA GLY A 1 -17.780 -10.521 9.160 1.00 0.00 C ATOM 9 C GLY A 1 -17.811 -9.332 10.114 1.00 0.00 C ATOM 10 O GLY A 1 -18.697 -9.228 10.962 1.00 0.00 O ATOM 0 H GLY A 1 -16.092 -10.760 7.886 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.311 -10.270 8.242 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.302 -11.366 9.609 1.00 0.00 H new ATOM 14 N GLN A 2 -16.839 -8.437 9.968 1.00 0.00 N ATOM 15 CA GLN A 2 -16.765 -7.258 10.822 1.00 0.00 C ATOM 16 C GLN A 2 -17.554 -6.104 10.212 1.00 0.00 C ATOM 17 O GLN A 2 -17.829 -5.109 10.881 1.00 0.00 O ATOM 18 CB GLN A 2 -15.306 -6.839 11.009 1.00 0.00 C ATOM 19 CG GLN A 2 -14.483 -8.047 11.460 1.00 0.00 C ATOM 20 CD GLN A 2 -14.523 -8.167 12.980 1.00 0.00 C ATOM 21 OE1 GLN A 2 -14.570 -7.157 13.683 1.00 0.00 O ATOM 22 NE2 GLN A 2 -14.506 -9.350 13.532 1.00 0.00 N ATOM 0 H GLN A 2 -16.097 -8.505 9.272 1.00 0.00 H new ATOM 0 HA GLN A 2 -17.198 -7.507 11.791 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -14.908 -6.442 10.075 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -15.237 -6.042 11.749 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -14.876 -8.956 11.005 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -13.452 -7.942 11.122 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -14.467 -10.185 12.947 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -14.532 -9.439 14.548 1.00 0.00 H new ATOM 31 N ARG A 3 -17.913 -6.251 8.939 1.00 0.00 N ATOM 32 CA ARG A 3 -18.672 -5.223 8.229 1.00 0.00 C ATOM 33 C ARG A 3 -17.733 -4.191 7.608 1.00 0.00 C ATOM 34 O ARG A 3 -16.692 -3.865 8.177 1.00 0.00 O ATOM 35 CB ARG A 3 -19.668 -4.537 9.179 1.00 0.00 C ATOM 36 CG ARG A 3 -19.122 -3.177 9.651 1.00 0.00 C ATOM 37 CD ARG A 3 -19.796 -2.789 10.969 1.00 0.00 C ATOM 38 NE ARG A 3 -19.058 -1.709 11.614 1.00 0.00 N ATOM 39 CZ ARG A 3 -18.122 -1.965 12.522 1.00 0.00 C ATOM 40 NH1 ARG A 3 -17.851 -3.198 12.850 1.00 0.00 N ATOM 41 NH2 ARG A 3 -17.474 -0.982 13.086 1.00 0.00 N ATOM 0 H ARG A 3 -17.691 -7.073 8.377 1.00 0.00 H new ATOM 0 HA ARG A 3 -19.232 -5.705 7.427 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -20.623 -4.395 8.672 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -19.857 -5.178 10.041 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -18.042 -3.233 9.785 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -19.311 -2.415 8.895 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -20.823 -2.476 10.782 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -19.842 -3.654 11.631 1.00 0.00 H new ATOM 0 HE ARG A 3 -19.264 -0.742 11.364 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -18.358 -3.966 12.410 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -17.133 -3.394 13.547 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -17.686 -0.018 12.830 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.756 -1.178 13.783 1.00 0.00 H new ATOM 55 N HIS A 4 -18.111 -3.682 6.439 1.00 0.00 N ATOM 56 CA HIS A 4 -17.296 -2.687 5.747 1.00 0.00 C ATOM 57 C HIS A 4 -15.825 -2.842 6.123 1.00 0.00 C ATOM 58 O HIS A 4 -15.278 -2.033 6.873 1.00 0.00 O ATOM 59 CB HIS A 4 -17.771 -1.280 6.112 1.00 0.00 C ATOM 60 CG HIS A 4 -16.788 -0.265 5.587 1.00 0.00 C ATOM 61 ND1 HIS A 4 -16.378 -0.233 4.256 1.00 0.00 N ATOM 62 CD2 HIS A 4 -16.122 0.765 6.205 1.00 0.00 C ATOM 63 CE1 HIS A 4 -15.506 0.783 4.126 1.00 0.00 C ATOM 64 NE2 HIS A 4 -15.315 1.424 5.282 1.00 0.00 N ATOM 0 H HIS A 4 -18.970 -3.939 5.953 1.00 0.00 H new ATOM 0 HA HIS A 4 -17.403 -2.841 4.673 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -18.759 -1.097 5.689 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -17.865 -1.186 7.194 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -16.211 1.024 7.250 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -15.019 1.048 3.199 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -14.707 2.225 5.452 1.00 0.00 H new ATOM 73 N SER A 5 -15.192 -3.884 5.597 1.00 0.00 N ATOM 74 CA SER A 5 -13.785 -4.136 5.884 1.00 0.00 C ATOM 75 C SER A 5 -12.893 -3.371 4.911 1.00 0.00 C ATOM 76 O SER A 5 -12.286 -3.964 4.019 1.00 0.00 O ATOM 77 CB SER A 5 -13.490 -5.632 5.780 1.00 0.00 C ATOM 78 OG SER A 5 -13.543 -6.027 4.415 1.00 0.00 O ATOM 0 H SER A 5 -15.627 -4.564 4.974 1.00 0.00 H new ATOM 0 HA SER A 5 -13.575 -3.794 6.897 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.506 -5.850 6.196 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.216 -6.199 6.363 1.00 0.00 H new ATOM 0 HG SER A 5 -12.792 -5.626 3.929 1.00 0.00 H new ATOM 84 N ILE A 6 -12.829 -2.052 5.090 1.00 0.00 N ATOM 85 CA ILE A 6 -12.019 -1.197 4.231 1.00 0.00 C ATOM 86 C ILE A 6 -10.962 -2.014 3.489 1.00 0.00 C ATOM 87 O ILE A 6 -10.025 -2.533 4.096 1.00 0.00 O ATOM 88 CB ILE A 6 -11.368 -0.088 5.078 1.00 0.00 C ATOM 89 CG1 ILE A 6 -9.832 -0.085 4.943 1.00 0.00 C ATOM 90 CG2 ILE A 6 -11.739 -0.299 6.538 1.00 0.00 C ATOM 91 CD1 ILE A 6 -9.278 1.206 5.550 1.00 0.00 C ATOM 0 H ILE A 6 -13.331 -1.554 5.825 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.661 -0.736 3.480 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.737 0.872 4.717 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.408 -0.951 5.451 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.547 -0.160 3.894 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.282 0.482 7.146 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.823 -0.257 6.648 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.378 -1.273 6.868 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.192 1.215 5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.694 2.064 5.022 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.553 1.260 6.603 1.00 0.00 H new ATOM 103 N VAL A 7 -11.122 -2.128 2.174 1.00 0.00 N ATOM 104 CA VAL A 7 -10.175 -2.886 1.363 1.00 0.00 C ATOM 105 C VAL A 7 -8.921 -2.062 1.091 1.00 0.00 C ATOM 106 O VAL A 7 -8.739 -1.535 -0.005 1.00 0.00 O ATOM 107 CB VAL A 7 -10.826 -3.282 0.036 1.00 0.00 C ATOM 108 CG1 VAL A 7 -11.487 -4.653 0.180 1.00 0.00 C ATOM 109 CG2 VAL A 7 -11.884 -2.244 -0.341 1.00 0.00 C ATOM 0 H VAL A 7 -11.891 -1.709 1.651 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.892 -3.784 1.912 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.065 -3.326 -0.743 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.951 -4.935 -0.765 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.734 -5.393 0.450 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.248 -4.610 0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.349 -2.525 -1.286 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.645 -2.200 0.438 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.414 -1.266 -0.444 1.00 0.00 H new ATOM 119 N GLN A 8 -8.058 -1.957 2.098 1.00 0.00 N ATOM 120 CA GLN A 8 -6.822 -1.192 1.954 1.00 0.00 C ATOM 121 C GLN A 8 -5.634 -1.989 2.485 1.00 0.00 C ATOM 122 O GLN A 8 -5.085 -1.676 3.542 1.00 0.00 O ATOM 123 CB GLN A 8 -6.934 0.128 2.720 1.00 0.00 C ATOM 124 CG GLN A 8 -8.030 0.988 2.086 1.00 0.00 C ATOM 125 CD GLN A 8 -7.500 1.662 0.826 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.287 1.789 0.651 1.00 0.00 O ATOM 127 NE2 GLN A 8 -8.339 2.105 -0.069 1.00 0.00 N ATOM 0 H GLN A 8 -8.189 -2.387 3.014 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.665 -0.987 0.895 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.167 -0.064 3.767 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.981 0.657 2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.893 0.369 1.842 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.369 1.742 2.797 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.343 1.999 0.077 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.991 2.557 -0.915 1.00 0.00 H new ATOM 136 N PRO A 9 -5.235 -3.006 1.773 1.00 0.00 N ATOM 137 CA PRO A 9 -4.087 -3.878 2.164 1.00 0.00 C ATOM 138 C PRO A 9 -2.760 -3.114 2.131 1.00 0.00 C ATOM 139 O PRO A 9 -2.386 -2.564 1.095 1.00 0.00 O ATOM 140 CB PRO A 9 -4.104 -4.988 1.096 1.00 0.00 C ATOM 141 CG PRO A 9 -5.445 -4.910 0.453 1.00 0.00 C ATOM 142 CD PRO A 9 -5.828 -3.448 0.510 1.00 0.00 C ATOM 0 HA PRO A 9 -4.178 -4.256 3.182 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.310 -4.839 0.364 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.943 -5.967 1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.410 -5.268 -0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.171 -5.528 0.981 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.431 -2.892 -0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.910 -3.313 0.502 1.00 0.00 H new ATOM 150 N PRO A 10 -2.041 -3.071 3.228 1.00 0.00 N ATOM 151 CA PRO A 10 -0.734 -2.363 3.307 1.00 0.00 C ATOM 152 C PRO A 10 0.429 -3.270 2.923 1.00 0.00 C ATOM 153 O PRO A 10 0.605 -4.342 3.504 1.00 0.00 O ATOM 154 CB PRO A 10 -0.655 -1.998 4.781 1.00 0.00 C ATOM 155 CG PRO A 10 -1.268 -3.169 5.468 1.00 0.00 C ATOM 156 CD PRO A 10 -2.384 -3.678 4.531 1.00 0.00 C ATOM 0 HA PRO A 10 -0.670 -1.513 2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.375 -1.841 5.100 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.199 -1.078 4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.526 -3.947 5.649 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.674 -2.883 6.438 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.397 -4.767 4.476 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.370 -3.364 4.873 1.00 0.00 H new ATOM 164 N ALA A 11 1.221 -2.843 1.951 1.00 0.00 N ATOM 165 CA ALA A 11 2.360 -3.640 1.521 1.00 0.00 C ATOM 166 C ALA A 11 3.635 -3.175 2.230 1.00 0.00 C ATOM 167 O ALA A 11 3.964 -1.988 2.201 1.00 0.00 O ATOM 168 CB ALA A 11 2.540 -3.520 0.007 1.00 0.00 C ATOM 0 H ALA A 11 1.099 -1.962 1.451 1.00 0.00 H new ATOM 0 HA ALA A 11 2.172 -4.682 1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.395 -4.120 -0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.642 -3.878 -0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.712 -2.477 -0.257 1.00 0.00 H new ATOM 174 N PRO A 12 4.361 -4.072 2.856 1.00 0.00 N ATOM 175 CA PRO A 12 5.618 -3.716 3.569 1.00 0.00 C ATOM 176 C PRO A 12 6.779 -3.482 2.596 1.00 0.00 C ATOM 177 O PRO A 12 7.105 -4.360 1.797 1.00 0.00 O ATOM 178 CB PRO A 12 5.896 -4.939 4.450 1.00 0.00 C ATOM 179 CG PRO A 12 5.198 -6.085 3.802 1.00 0.00 C ATOM 180 CD PRO A 12 4.066 -5.511 2.953 1.00 0.00 C ATOM 0 HA PRO A 12 5.519 -2.789 4.134 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.967 -5.128 4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.527 -4.781 5.463 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.890 -6.655 3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.805 -6.769 4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.036 -5.976 1.968 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.096 -5.685 3.418 1.00 0.00 H new ATOM 188 N PRO A 13 7.415 -2.334 2.650 1.00 0.00 N ATOM 189 CA PRO A 13 8.569 -2.018 1.750 1.00 0.00 C ATOM 190 C PRO A 13 9.639 -3.113 1.783 1.00 0.00 C ATOM 191 O PRO A 13 10.176 -3.425 2.847 1.00 0.00 O ATOM 192 CB PRO A 13 9.128 -0.725 2.347 1.00 0.00 C ATOM 193 CG PRO A 13 7.952 -0.074 2.970 1.00 0.00 C ATOM 194 CD PRO A 13 7.103 -1.204 3.542 1.00 0.00 C ATOM 0 HA PRO A 13 8.267 -1.935 0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.906 -0.930 3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.574 -0.092 1.580 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.259 0.619 3.753 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.390 0.503 2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.365 -1.422 4.577 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.041 -0.959 3.527 1.00 0.00 H new ATOM 202 N PRO A 14 9.968 -3.695 0.653 1.00 0.00 N ATOM 203 CA PRO A 14 11.002 -4.761 0.578 1.00 0.00 C ATOM 204 C PRO A 14 12.415 -4.189 0.490 1.00 0.00 C ATOM 205 O PRO A 14 12.599 -3.004 0.210 1.00 0.00 O ATOM 206 CB PRO A 14 10.635 -5.515 -0.697 1.00 0.00 C ATOM 207 CG PRO A 14 9.977 -4.505 -1.581 1.00 0.00 C ATOM 208 CD PRO A 14 9.390 -3.417 -0.674 1.00 0.00 C ATOM 0 HA PRO A 14 11.013 -5.391 1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.521 -5.936 -1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.963 -6.346 -0.482 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.698 -4.077 -2.278 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.194 -4.970 -2.179 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.659 -2.420 -1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.301 -3.464 -0.651 1.00 0.00 H new ATOM 216 N ASN A 15 13.409 -5.038 0.730 1.00 0.00 N ATOM 217 CA ASN A 15 14.800 -4.606 0.674 1.00 0.00 C ATOM 218 C ASN A 15 15.194 -4.249 -0.755 1.00 0.00 C ATOM 219 O ASN A 15 14.503 -4.610 -1.709 1.00 0.00 O ATOM 220 CB ASN A 15 15.713 -5.718 1.194 1.00 0.00 C ATOM 221 CG ASN A 15 17.168 -5.262 1.148 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.477 -4.133 1.528 1.00 0.00 O ATOM 223 ND2 ASN A 15 18.084 -6.078 0.703 1.00 0.00 N ATOM 0 H ASN A 15 13.278 -6.022 0.964 1.00 0.00 H new ATOM 0 HA ASN A 15 14.911 -3.721 1.301 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.437 -5.979 2.216 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.586 -6.617 0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 15 19.059 -5.781 0.669 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.825 -7.013 0.389 1.00 0.00 H new ATOM 230 N ALA A 16 16.308 -3.537 -0.897 1.00 0.00 N ATOM 231 CA ALA A 16 16.784 -3.137 -2.215 1.00 0.00 C ATOM 232 C ALA A 16 17.820 -4.129 -2.736 1.00 0.00 C ATOM 233 O ALA A 16 19.015 -3.836 -2.763 1.00 0.00 O ATOM 234 CB ALA A 16 17.403 -1.740 -2.144 1.00 0.00 C ATOM 0 H ALA A 16 16.894 -3.228 -0.121 1.00 0.00 H new ATOM 0 HA ALA A 16 15.935 -3.124 -2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.756 -1.448 -3.133 1.00 0.00 H new ATOM 0 HB2 ALA A 16 16.653 -1.027 -1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.241 -1.748 -1.447 1.00 0.00 H new ATOM 240 N PHE A 17 17.352 -5.302 -3.148 1.00 0.00 N ATOM 241 CA PHE A 17 18.248 -6.331 -3.665 1.00 0.00 C ATOM 242 C PHE A 17 19.450 -5.696 -4.357 1.00 0.00 C ATOM 243 O PHE A 17 19.432 -5.464 -5.566 1.00 0.00 O ATOM 244 CB PHE A 17 17.499 -7.224 -4.656 1.00 0.00 C ATOM 245 CG PHE A 17 16.549 -8.123 -3.904 1.00 0.00 C ATOM 246 CD1 PHE A 17 17.049 -9.125 -3.064 1.00 0.00 C ATOM 247 CD2 PHE A 17 15.167 -7.956 -4.047 1.00 0.00 C ATOM 248 CE1 PHE A 17 16.173 -9.961 -2.365 1.00 0.00 C ATOM 249 CE2 PHE A 17 14.281 -8.786 -3.353 1.00 0.00 C ATOM 250 CZ PHE A 17 14.781 -9.795 -2.507 1.00 0.00 C ATOM 0 H PHE A 17 16.366 -5.563 -3.135 1.00 0.00 H new ATOM 0 HA PHE A 17 18.602 -6.933 -2.828 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.949 -6.611 -5.370 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.207 -7.823 -5.229 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.116 -9.253 -2.955 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.783 -7.183 -4.696 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.563 -10.733 -1.717 1.00 0.00 H new ATOM 0 HE2 PHE A 17 13.215 -8.654 -3.466 1.00 0.00 H new ATOM 0 HZ PHE A 17 14.100 -10.439 -1.969 1.00 0.00 H new ATOM 260 N VAL A 18 20.494 -5.417 -3.582 1.00 0.00 N ATOM 261 CA VAL A 18 21.700 -4.809 -4.132 1.00 0.00 C ATOM 262 C VAL A 18 21.357 -3.536 -4.898 1.00 0.00 C ATOM 263 O VAL A 18 21.234 -3.550 -6.123 1.00 0.00 O ATOM 264 CB VAL A 18 22.402 -5.795 -5.067 1.00 0.00 C ATOM 265 CG1 VAL A 18 23.768 -5.235 -5.467 1.00 0.00 C ATOM 266 CG2 VAL A 18 22.591 -7.132 -4.347 1.00 0.00 C ATOM 0 H VAL A 18 20.529 -5.601 -2.579 1.00 0.00 H new ATOM 0 HA VAL A 18 22.365 -4.555 -3.306 1.00 0.00 H new ATOM 0 HB VAL A 18 21.795 -5.944 -5.960 1.00 0.00 H new ATOM 0 HG11 VAL A 18 24.268 -5.938 -6.133 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.635 -4.282 -5.979 1.00 0.00 H new ATOM 0 HG13 VAL A 18 24.376 -5.086 -4.574 1.00 0.00 H new ATOM 0 HG21 VAL A 18 23.091 -7.836 -5.012 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.198 -6.982 -3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.618 -7.532 -4.061 1.00 0.00 H new ATOM 276 N GLU A 19 21.202 -2.435 -4.169 1.00 0.00 N ATOM 277 CA GLU A 19 20.872 -1.158 -4.791 1.00 0.00 C ATOM 278 C GLU A 19 21.720 -0.936 -6.039 1.00 0.00 C ATOM 279 O GLU A 19 22.574 -1.756 -6.375 1.00 0.00 O ATOM 280 CB GLU A 19 21.112 -0.017 -3.799 1.00 0.00 C ATOM 281 CG GLU A 19 22.505 -0.164 -3.178 1.00 0.00 C ATOM 282 CD GLU A 19 22.584 -1.457 -2.375 1.00 0.00 C ATOM 283 OE1 GLU A 19 22.138 -2.473 -2.881 1.00 0.00 O ATOM 284 OE2 GLU A 19 23.088 -1.412 -1.265 1.00 0.00 O ATOM 0 H GLU A 19 21.299 -2.401 -3.154 1.00 0.00 H new ATOM 0 HA GLU A 19 19.821 -1.175 -5.078 1.00 0.00 H new ATOM 0 HB2 GLU A 19 21.028 0.944 -4.307 1.00 0.00 H new ATOM 0 HB3 GLU A 19 20.351 -0.033 -3.019 1.00 0.00 H new ATOM 0 HG2 GLU A 19 23.263 -0.166 -3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 19 22.716 0.688 -2.532 1.00 0.00 H new ATOM 291 N ILE A 20 21.478 0.177 -6.722 1.00 0.00 N ATOM 292 CA ILE A 20 22.225 0.497 -7.933 1.00 0.00 C ATOM 293 C ILE A 20 23.013 1.791 -7.751 1.00 0.00 C ATOM 294 O ILE A 20 23.397 2.136 -6.634 1.00 0.00 O ATOM 295 CB ILE A 20 21.266 0.643 -9.117 1.00 0.00 C ATOM 296 CG1 ILE A 20 20.321 1.819 -8.861 1.00 0.00 C ATOM 297 CG2 ILE A 20 20.450 -0.640 -9.274 1.00 0.00 C ATOM 298 CD1 ILE A 20 19.222 1.831 -9.945 1.00 0.00 C ATOM 0 H ILE A 20 20.775 0.869 -6.460 1.00 0.00 H new ATOM 0 HA ILE A 20 22.924 -0.316 -8.131 1.00 0.00 H new ATOM 0 HB ILE A 20 21.837 0.824 -10.028 1.00 0.00 H new ATOM 0 HG12 ILE A 20 19.872 1.732 -7.872 1.00 0.00 H new ATOM 0 HG13 ILE A 20 20.876 2.757 -8.878 1.00 0.00 H new ATOM 0 HG21 ILE A 20 19.767 -0.536 -10.117 1.00 0.00 H new ATOM 0 HG22 ILE A 20 21.122 -1.479 -9.453 1.00 0.00 H new ATOM 0 HG23 ILE A 20 19.878 -0.821 -8.364 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.545 2.667 -9.768 1.00 0.00 H new ATOM 0 HD12 ILE A 20 19.681 1.938 -10.928 1.00 0.00 H new ATOM 0 HD13 ILE A 20 18.662 0.897 -9.906 1.00 0.00 H new HETATM 310 N NH2 A 21 23.278 2.532 -8.792 1.00 0.00 N TER 313 NH2 A 21