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= -0.0374 X(o=-0.037,f=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0507 X(o=-0.051,f=-0.21) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.163 K(o=-0.16,f=-1.4) USER MOD Single : A 15 ASN : amide:sc= -2.28! C(o=-2.3!,f=-2.7!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -20.814 -10.416 10.002 1.00 0.00 C HETATM 2 O ACE A 0 -21.061 -9.221 9.844 1.00 0.00 O HETATM 3 CH3 ACE A 0 -21.689 -11.385 9.497 1.00 0.00 C HETATM 0 H1 ACE A 0 -21.160 -12.016 8.782 1.00 0.00 H new HETATM 0 H2 ACE A 0 -22.063 -11.999 10.316 1.00 0.00 H new HETATM 0 H3 ACE A 0 -22.526 -10.895 8.999 1.00 0.00 H new ATOM 7 N GLY A 1 -19.736 -10.781 10.641 1.00 0.00 N ATOM 8 CA GLY A 1 -18.855 -9.735 11.148 1.00 0.00 C ATOM 9 C GLY A 1 -17.936 -9.216 10.048 1.00 0.00 C ATOM 10 O GLY A 1 -17.620 -8.028 10.000 1.00 0.00 O ATOM 0 H GLY A 1 -19.445 -11.742 10.823 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.451 -8.914 11.547 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.258 -10.125 11.972 1.00 0.00 H new ATOM 14 N GLN A 2 -17.509 -10.115 9.167 1.00 0.00 N ATOM 15 CA GLN A 2 -16.625 -9.736 8.072 1.00 0.00 C ATOM 16 C GLN A 2 -17.426 -9.499 6.795 1.00 0.00 C ATOM 17 O GLN A 2 -18.573 -9.060 6.847 1.00 0.00 O ATOM 18 CB GLN A 2 -15.590 -10.837 7.831 1.00 0.00 C ATOM 19 CG GLN A 2 -14.925 -11.210 9.157 1.00 0.00 C ATOM 20 CD GLN A 2 -13.493 -11.672 8.910 1.00 0.00 C ATOM 21 OE1 GLN A 2 -12.579 -11.276 9.632 1.00 0.00 O ATOM 22 NE2 GLN A 2 -13.244 -12.494 7.927 1.00 0.00 N ATOM 0 H GLN A 2 -17.759 -11.104 9.190 1.00 0.00 H new ATOM 0 HA GLN A 2 -16.115 -8.812 8.344 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -16.070 -11.713 7.393 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.839 -10.496 7.119 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -14.928 -10.352 9.829 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -15.492 -12.001 9.648 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -14.004 -12.820 7.330 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.289 -12.810 7.756 1.00 0.00 H new ATOM 31 N ARG A 3 -16.807 -9.796 5.654 1.00 0.00 N ATOM 32 CA ARG A 3 -17.458 -9.616 4.357 1.00 0.00 C ATOM 33 C ARG A 3 -17.250 -8.194 3.843 1.00 0.00 C ATOM 34 O ARG A 3 -17.281 -7.948 2.637 1.00 0.00 O ATOM 35 CB ARG A 3 -18.959 -9.937 4.458 1.00 0.00 C ATOM 36 CG ARG A 3 -19.787 -8.642 4.545 1.00 0.00 C ATOM 37 CD ARG A 3 -21.139 -8.946 5.191 1.00 0.00 C ATOM 38 NE ARG A 3 -21.814 -10.019 4.469 1.00 0.00 N ATOM 39 CZ ARG A 3 -23.136 -10.148 4.508 1.00 0.00 C ATOM 40 NH1 ARG A 3 -23.853 -9.307 5.200 1.00 0.00 N ATOM 41 NH2 ARG A 3 -23.716 -11.116 3.853 1.00 0.00 N ATOM 0 H ARG A 3 -15.856 -10.162 5.601 1.00 0.00 H new ATOM 0 HA ARG A 3 -17.004 -10.307 3.647 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -19.271 -10.517 3.589 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -19.146 -10.554 5.337 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -19.252 -7.894 5.130 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -19.933 -8.223 3.549 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -20.996 -9.233 6.233 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -21.760 -8.050 5.190 1.00 0.00 H new ATOM 0 HE ARG A 3 -21.262 -10.682 3.925 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -23.399 -8.550 5.711 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -24.868 -9.406 5.230 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -23.155 -11.773 3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -24.731 -11.215 3.883 1.00 0.00 H new ATOM 55 N HIS A 4 -17.040 -7.262 4.767 1.00 0.00 N ATOM 56 CA HIS A 4 -16.828 -5.867 4.397 1.00 0.00 C ATOM 57 C HIS A 4 -15.842 -5.204 5.352 1.00 0.00 C ATOM 58 O HIS A 4 -16.230 -4.402 6.202 1.00 0.00 O ATOM 59 CB HIS A 4 -18.158 -5.111 4.427 1.00 0.00 C ATOM 60 CG HIS A 4 -17.984 -3.762 3.776 1.00 0.00 C ATOM 61 ND1 HIS A 4 -17.445 -3.607 2.501 1.00 0.00 N ATOM 62 CD2 HIS A 4 -18.273 -2.494 4.214 1.00 0.00 C ATOM 63 CE1 HIS A 4 -17.430 -2.290 2.227 1.00 0.00 C ATOM 64 NE2 HIS A 4 -17.923 -1.567 3.235 1.00 0.00 N ATOM 0 H HIS A 4 -17.012 -7.445 5.770 1.00 0.00 H new ATOM 0 HA HIS A 4 -16.416 -5.836 3.388 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -18.925 -5.682 3.905 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -18.496 -4.989 5.456 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -18.706 -2.251 5.173 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -17.063 -1.868 1.303 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -18.022 -0.553 3.279 1.00 0.00 H new ATOM 73 N SER A 5 -14.566 -5.543 5.207 1.00 0.00 N ATOM 74 CA SER A 5 -13.532 -4.973 6.063 1.00 0.00 C ATOM 75 C SER A 5 -12.578 -4.105 5.247 1.00 0.00 C ATOM 76 O SER A 5 -12.218 -4.455 4.124 1.00 0.00 O ATOM 77 CB SER A 5 -12.747 -6.092 6.748 1.00 0.00 C ATOM 78 OG SER A 5 -11.522 -6.297 6.056 1.00 0.00 O ATOM 0 H SER A 5 -14.224 -6.205 4.510 1.00 0.00 H new ATOM 0 HA SER A 5 -14.014 -4.352 6.818 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.551 -5.831 7.788 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.333 -7.011 6.755 1.00 0.00 H new ATOM 0 HG SER A 5 -11.015 -7.013 6.493 1.00 0.00 H new ATOM 84 N ILE A 6 -12.183 -2.972 5.825 1.00 0.00 N ATOM 85 CA ILE A 6 -11.277 -2.043 5.160 1.00 0.00 C ATOM 86 C ILE A 6 -10.530 -2.733 4.018 1.00 0.00 C ATOM 87 O ILE A 6 -9.692 -3.604 4.247 1.00 0.00 O ATOM 88 CB ILE A 6 -10.293 -1.460 6.191 1.00 0.00 C ATOM 89 CG1 ILE A 6 -8.825 -1.707 5.793 1.00 0.00 C ATOM 90 CG2 ILE A 6 -10.558 -2.104 7.544 1.00 0.00 C ATOM 91 CD1 ILE A 6 -7.916 -0.851 6.677 1.00 0.00 C ATOM 0 H ILE A 6 -12.478 -2.676 6.755 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.857 -1.229 4.726 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.449 -0.382 6.234 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.577 -2.762 5.908 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.673 -1.457 4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.866 -1.698 8.282 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.582 -1.894 7.853 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.416 -3.182 7.468 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.875 -1.021 6.401 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.161 0.202 6.539 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.063 -1.124 7.722 1.00 0.00 H new ATOM 103 N VAL A 7 -10.844 -2.337 2.788 1.00 0.00 N ATOM 104 CA VAL A 7 -10.198 -2.927 1.620 1.00 0.00 C ATOM 105 C VAL A 7 -8.943 -2.142 1.249 1.00 0.00 C ATOM 106 O VAL A 7 -8.781 -1.715 0.107 1.00 0.00 O ATOM 107 CB VAL A 7 -11.166 -2.933 0.436 1.00 0.00 C ATOM 108 CG1 VAL A 7 -11.968 -4.236 0.439 1.00 0.00 C ATOM 109 CG2 VAL A 7 -12.124 -1.746 0.554 1.00 0.00 C ATOM 0 H VAL A 7 -11.535 -1.617 2.575 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.914 -3.951 1.863 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.602 -2.855 -0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.658 -4.240 -0.405 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.287 -5.083 0.355 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.531 -4.314 1.369 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.814 -1.750 -0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.687 -1.824 1.484 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.554 -0.817 0.552 1.00 0.00 H new ATOM 119 N GLN A 8 -8.059 -1.956 2.224 1.00 0.00 N ATOM 120 CA GLN A 8 -6.820 -1.219 1.989 1.00 0.00 C ATOM 121 C GLN A 8 -5.618 -2.017 2.482 1.00 0.00 C ATOM 122 O GLN A 8 -5.039 -1.709 3.524 1.00 0.00 O ATOM 123 CB GLN A 8 -6.870 0.129 2.714 1.00 0.00 C ATOM 124 CG GLN A 8 -8.010 0.971 2.138 1.00 0.00 C ATOM 125 CD GLN A 8 -7.685 1.377 0.705 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.517 1.558 0.359 1.00 0.00 O ATOM 127 NE2 GLN A 8 -8.654 1.533 -0.155 1.00 0.00 N ATOM 0 H GLN A 8 -8.175 -2.302 3.177 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.716 -1.054 0.917 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.020 -0.025 3.783 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.921 0.653 2.598 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.940 0.404 2.162 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.163 1.859 2.751 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.621 1.383 0.133 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.445 1.805 -1.115 1.00 0.00 H new ATOM 136 N PRO A 9 -5.240 -3.034 1.754 1.00 0.00 N ATOM 137 CA PRO A 9 -4.082 -3.906 2.112 1.00 0.00 C ATOM 138 C PRO A 9 -2.764 -3.124 2.110 1.00 0.00 C ATOM 139 O PRO A 9 -2.396 -2.530 1.096 1.00 0.00 O ATOM 140 CB PRO A 9 -4.086 -4.971 1.000 1.00 0.00 C ATOM 141 CG PRO A 9 -5.448 -4.919 0.403 1.00 0.00 C ATOM 142 CD PRO A 9 -5.870 -3.468 0.506 1.00 0.00 C ATOM 0 HA PRO A 9 -4.167 -4.325 3.115 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.322 -4.760 0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.872 -5.961 1.404 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.437 -5.253 -0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.139 -5.569 0.940 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.523 -2.884 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.954 -3.364 0.543 1.00 0.00 H new ATOM 150 N PRO A 10 -2.047 -3.116 3.208 1.00 0.00 N ATOM 151 CA PRO A 10 -0.747 -2.396 3.316 1.00 0.00 C ATOM 152 C PRO A 10 0.426 -3.274 2.897 1.00 0.00 C ATOM 153 O PRO A 10 0.615 -4.365 3.434 1.00 0.00 O ATOM 154 CB PRO A 10 -0.674 -2.089 4.803 1.00 0.00 C ATOM 155 CG PRO A 10 -1.273 -3.294 5.443 1.00 0.00 C ATOM 156 CD PRO A 10 -2.381 -3.778 4.486 1.00 0.00 C ATOM 0 HA PRO A 10 -0.691 -1.519 2.671 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.354 -1.932 5.129 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.230 -1.185 5.053 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.522 -4.069 5.594 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.683 -3.052 6.424 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.380 -4.864 4.388 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.371 -3.491 4.840 1.00 0.00 H new ATOM 164 N ALA A 11 1.213 -2.797 1.944 1.00 0.00 N ATOM 165 CA ALA A 11 2.361 -3.562 1.483 1.00 0.00 C ATOM 166 C ALA A 11 3.631 -3.112 2.209 1.00 0.00 C ATOM 167 O ALA A 11 3.969 -1.928 2.193 1.00 0.00 O ATOM 168 CB ALA A 11 2.540 -3.378 -0.026 1.00 0.00 C ATOM 0 H ALA A 11 1.081 -1.898 1.481 1.00 0.00 H new ATOM 0 HA ALA A 11 2.185 -4.615 1.701 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.402 -3.954 -0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.646 -3.726 -0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.700 -2.323 -0.247 1.00 0.00 H new ATOM 174 N PRO A 12 4.343 -4.018 2.837 1.00 0.00 N ATOM 175 CA PRO A 12 5.594 -3.678 3.567 1.00 0.00 C ATOM 176 C PRO A 12 6.768 -3.454 2.609 1.00 0.00 C ATOM 177 O PRO A 12 7.092 -4.332 1.810 1.00 0.00 O ATOM 178 CB PRO A 12 5.848 -4.906 4.449 1.00 0.00 C ATOM 179 CG PRO A 12 5.147 -6.043 3.788 1.00 0.00 C ATOM 180 CD PRO A 12 4.036 -5.456 2.921 1.00 0.00 C ATOM 0 HA PRO A 12 5.498 -2.752 4.134 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.916 -5.106 4.540 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.467 -4.747 5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.843 -6.621 3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.733 -6.723 4.532 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.021 -5.916 1.933 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.056 -5.626 3.366 1.00 0.00 H new ATOM 188 N PRO A 13 7.417 -2.314 2.674 1.00 0.00 N ATOM 189 CA PRO A 13 8.585 -2.009 1.788 1.00 0.00 C ATOM 190 C PRO A 13 9.640 -3.118 1.827 1.00 0.00 C ATOM 191 O PRO A 13 10.162 -3.440 2.894 1.00 0.00 O ATOM 192 CB PRO A 13 9.154 -0.726 2.396 1.00 0.00 C ATOM 193 CG PRO A 13 7.980 -0.062 3.009 1.00 0.00 C ATOM 194 CD PRO A 13 7.110 -1.183 3.567 1.00 0.00 C ATOM 0 HA PRO A 13 8.295 -1.917 0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.921 -0.944 3.139 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.616 -0.096 1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.287 0.624 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.434 0.526 2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.358 -1.408 4.604 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.052 -0.924 3.541 1.00 0.00 H new ATOM 202 N PRO A 14 9.973 -3.699 0.697 1.00 0.00 N ATOM 203 CA PRO A 14 10.993 -4.778 0.627 1.00 0.00 C ATOM 204 C PRO A 14 12.413 -4.225 0.549 1.00 0.00 C ATOM 205 O PRO A 14 12.636 -3.129 0.033 1.00 0.00 O ATOM 206 CB PRO A 14 10.626 -5.524 -0.653 1.00 0.00 C ATOM 207 CG PRO A 14 9.989 -4.502 -1.540 1.00 0.00 C ATOM 208 CD PRO A 14 9.410 -3.407 -0.635 1.00 0.00 C ATOM 0 HA PRO A 14 10.989 -5.410 1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.510 -5.956 -1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.941 -6.346 -0.446 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.721 -4.082 -2.230 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.204 -4.955 -2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.697 -2.413 -0.979 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.320 -3.437 -0.622 1.00 0.00 H new ATOM 216 N ASN A 15 13.371 -4.989 1.065 1.00 0.00 N ATOM 217 CA ASN A 15 14.766 -4.564 1.048 1.00 0.00 C ATOM 218 C ASN A 15 15.227 -4.295 -0.380 1.00 0.00 C ATOM 219 O ASN A 15 14.571 -4.698 -1.341 1.00 0.00 O ATOM 220 CB ASN A 15 15.648 -5.644 1.676 1.00 0.00 C ATOM 221 CG ASN A 15 17.116 -5.349 1.389 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.671 -4.383 1.910 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.783 -6.132 0.584 1.00 0.00 N ATOM 0 H ASN A 15 13.209 -5.899 1.497 1.00 0.00 H new ATOM 0 HA ASN A 15 14.853 -3.643 1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.480 -5.682 2.752 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.380 -6.622 1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.766 -5.943 0.387 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.321 -6.933 0.153 1.00 0.00 H new ATOM 230 N ALA A 16 16.359 -3.613 -0.513 1.00 0.00 N ATOM 231 CA ALA A 16 16.898 -3.296 -1.831 1.00 0.00 C ATOM 232 C ALA A 16 17.792 -4.428 -2.329 1.00 0.00 C ATOM 233 O ALA A 16 19.011 -4.277 -2.416 1.00 0.00 O ATOM 234 CB ALA A 16 17.705 -1.998 -1.766 1.00 0.00 C ATOM 0 H ALA A 16 16.918 -3.271 0.269 1.00 0.00 H new ATOM 0 HA ALA A 16 16.066 -3.172 -2.524 1.00 0.00 H new ATOM 0 HB1 ALA A 16 18.104 -1.768 -2.754 1.00 0.00 H new ATOM 0 HB2 ALA A 16 17.059 -1.184 -1.437 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.528 -2.116 -1.061 1.00 0.00 H new ATOM 240 N PHE A 17 17.177 -5.560 -2.657 1.00 0.00 N ATOM 241 CA PHE A 17 17.928 -6.711 -3.147 1.00 0.00 C ATOM 242 C PHE A 17 19.335 -6.722 -2.558 1.00 0.00 C ATOM 243 O PHE A 17 20.269 -6.181 -3.148 1.00 0.00 O ATOM 244 CB PHE A 17 18.012 -6.668 -4.674 1.00 0.00 C ATOM 245 CG PHE A 17 16.708 -6.154 -5.236 1.00 0.00 C ATOM 246 CD1 PHE A 17 15.493 -6.627 -4.728 1.00 0.00 C ATOM 247 CD2 PHE A 17 16.716 -5.203 -6.263 1.00 0.00 C ATOM 248 CE1 PHE A 17 14.283 -6.154 -5.245 1.00 0.00 C ATOM 249 CE2 PHE A 17 15.511 -4.724 -6.786 1.00 0.00 C ATOM 250 CZ PHE A 17 14.284 -5.201 -6.280 1.00 0.00 C ATOM 0 H PHE A 17 16.169 -5.705 -2.593 1.00 0.00 H new ATOM 0 HA PHE A 17 17.410 -7.618 -2.838 1.00 0.00 H new ATOM 0 HB2 PHE A 17 18.834 -6.023 -4.986 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.222 -7.663 -5.065 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.490 -7.359 -3.934 1.00 0.00 H new ATOM 0 HD2 PHE A 17 17.655 -4.838 -6.652 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.347 -6.520 -4.850 1.00 0.00 H new ATOM 0 HE2 PHE A 17 15.520 -3.989 -7.577 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.351 -4.837 -6.684 1.00 0.00 H new ATOM 260 N VAL A 18 19.477 -7.344 -1.391 1.00 0.00 N ATOM 261 CA VAL A 18 20.775 -7.420 -0.732 1.00 0.00 C ATOM 262 C VAL A 18 21.583 -6.151 -0.990 1.00 0.00 C ATOM 263 O VAL A 18 22.221 -6.013 -2.033 1.00 0.00 O ATOM 264 CB VAL A 18 21.552 -8.634 -1.244 1.00 0.00 C ATOM 265 CG1 VAL A 18 22.960 -8.629 -0.648 1.00 0.00 C ATOM 266 CG2 VAL A 18 20.826 -9.915 -0.827 1.00 0.00 C ATOM 0 H VAL A 18 18.716 -7.799 -0.887 1.00 0.00 H new ATOM 0 HA VAL A 18 20.610 -7.521 0.341 1.00 0.00 H new ATOM 0 HB VAL A 18 21.619 -8.590 -2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 18 23.513 -9.494 -1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.477 -7.716 -0.944 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.895 -8.673 0.439 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.378 -10.781 -1.191 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.759 -9.958 0.260 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.823 -9.919 -1.253 1.00 0.00 H new ATOM 276 N GLU A 19 21.550 -5.231 -0.032 1.00 0.00 N ATOM 277 CA GLU A 19 22.284 -3.977 -0.167 1.00 0.00 C ATOM 278 C GLU A 19 23.787 -4.233 -0.155 1.00 0.00 C ATOM 279 O GLU A 19 24.240 -5.309 0.234 1.00 0.00 O ATOM 280 CB GLU A 19 21.915 -3.030 0.976 1.00 0.00 C ATOM 281 CG GLU A 19 21.978 -3.786 2.307 1.00 0.00 C ATOM 282 CD GLU A 19 22.989 -3.123 3.236 1.00 0.00 C ATOM 283 OE1 GLU A 19 24.175 -3.316 3.024 1.00 0.00 O ATOM 284 OE2 GLU A 19 22.563 -2.433 4.147 1.00 0.00 O ATOM 0 H GLU A 19 21.028 -5.328 0.839 1.00 0.00 H new ATOM 0 HA GLU A 19 22.013 -3.519 -1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 19 22.599 -2.182 0.995 1.00 0.00 H new ATOM 0 HB3 GLU A 19 20.914 -2.628 0.821 1.00 0.00 H new ATOM 0 HG2 GLU A 19 20.994 -3.797 2.775 1.00 0.00 H new ATOM 0 HG3 GLU A 19 22.259 -4.824 2.132 1.00 0.00 H new ATOM 291 N ILE A 20 24.556 -3.237 -0.582 1.00 0.00 N ATOM 292 CA ILE A 20 26.008 -3.364 -0.615 1.00 0.00 C ATOM 293 C ILE A 20 26.672 -2.025 -0.312 1.00 0.00 C ATOM 294 O ILE A 20 27.013 -1.276 -1.226 1.00 0.00 O ATOM 295 CB ILE A 20 26.458 -3.859 -1.991 1.00 0.00 C ATOM 296 CG1 ILE A 20 27.962 -4.139 -1.965 1.00 0.00 C ATOM 297 CG2 ILE A 20 26.158 -2.787 -3.041 1.00 0.00 C ATOM 298 CD1 ILE A 20 28.439 -4.485 -3.391 1.00 0.00 C ATOM 0 H ILE A 20 24.201 -2.338 -0.908 1.00 0.00 H new ATOM 0 HA ILE A 20 26.307 -4.084 0.146 1.00 0.00 H new ATOM 0 HB ILE A 20 25.922 -4.774 -2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.500 -3.268 -1.590 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.179 -4.964 -1.286 1.00 0.00 H new ATOM 0 HG21 ILE A 20 26.478 -3.139 -4.022 1.00 0.00 H new ATOM 0 HG22 ILE A 20 25.087 -2.586 -3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 20 26.695 -1.872 -2.791 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.510 -4.685 -3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.909 -5.368 -3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.235 -3.646 -4.056 1.00 0.00 H new HETATM 310 N NH2 A 21 26.876 -1.677 0.929 1.00 0.00 N TER 313 NH2 A 21