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 Set 1.1: A 5 SER OG : rot 60:sc= 0.826 USER MOD Set 1.2: A 8 GLN : amide:sc= -0.0413 X(o=0.78,f=0.81) USER MOD Single : A 2 GLN : amide:sc= -0.479 K(o=-0.48,f=-4.5!) USER MOD Single : A 4 HIS : no HD1:sc= -0.895 X(o=-0.89,f=-1) USER MOD Single : A 15 ASN : amide:sc= -2.17! C(o=-2.2!,f=-1.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -14.129 8.023 7.507 1.00 0.00 C HETATM 2 O ACE A 0 -13.863 6.821 7.493 1.00 0.00 O HETATM 3 CH3 ACE A 0 -13.689 8.849 6.465 1.00 0.00 C HETATM 0 H1 ACE A 0 -14.549 9.306 5.975 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.043 9.629 6.867 1.00 0.00 H new HETATM 0 H3 ACE A 0 -13.132 8.255 5.740 1.00 0.00 H new ATOM 7 N GLY A 1 -14.820 8.528 8.492 1.00 0.00 N ATOM 8 CA GLY A 1 -15.264 7.643 9.563 1.00 0.00 C ATOM 9 C GLY A 1 -16.667 7.114 9.285 1.00 0.00 C ATOM 10 O GLY A 1 -17.184 6.279 10.027 1.00 0.00 O ATOM 0 H GLY A 1 -15.086 9.508 8.587 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.569 6.809 9.662 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.255 8.180 10.511 1.00 0.00 H new ATOM 14 N GLN A 2 -17.277 7.605 8.212 1.00 0.00 N ATOM 15 CA GLN A 2 -18.621 7.174 7.845 1.00 0.00 C ATOM 16 C GLN A 2 -18.574 5.834 7.119 1.00 0.00 C ATOM 17 O GLN A 2 -19.463 4.998 7.280 1.00 0.00 O ATOM 18 CB GLN A 2 -19.279 8.222 6.945 1.00 0.00 C ATOM 19 CG GLN A 2 -19.125 9.606 7.578 1.00 0.00 C ATOM 20 CD GLN A 2 -20.200 9.816 8.639 1.00 0.00 C ATOM 21 OE1 GLN A 2 -20.527 8.892 9.384 1.00 0.00 O ATOM 22 NE2 GLN A 2 -20.772 10.983 8.754 1.00 0.00 N ATOM 0 H GLN A 2 -16.866 8.297 7.585 1.00 0.00 H new ATOM 0 HA GLN A 2 -19.207 7.060 8.757 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -18.819 8.209 5.957 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -20.335 7.988 6.808 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -18.136 9.702 8.026 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -19.204 10.377 6.811 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -20.500 11.747 8.136 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -21.491 11.131 9.462 1.00 0.00 H new ATOM 31 N ARG A 3 -17.531 5.636 6.320 1.00 0.00 N ATOM 32 CA ARG A 3 -17.378 4.391 5.571 1.00 0.00 C ATOM 33 C ARG A 3 -16.590 4.639 4.288 1.00 0.00 C ATOM 34 O ARG A 3 -16.746 5.676 3.643 1.00 0.00 O ATOM 35 CB ARG A 3 -18.757 3.804 5.232 1.00 0.00 C ATOM 36 CG ARG A 3 -18.669 2.986 3.936 1.00 0.00 C ATOM 37 CD ARG A 3 -18.854 3.912 2.733 1.00 0.00 C ATOM 38 NE ARG A 3 -17.858 3.614 1.710 1.00 0.00 N ATOM 39 CZ ARG A 3 -18.096 3.860 0.426 1.00 0.00 C ATOM 40 NH1 ARG A 3 -19.239 4.374 0.062 1.00 0.00 N ATOM 41 NH2 ARG A 3 -17.189 3.585 -0.470 1.00 0.00 N ATOM 0 H ARG A 3 -16.784 6.315 6.174 1.00 0.00 H new ATOM 0 HA ARG A 3 -16.831 3.679 6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -19.104 3.172 6.049 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -19.486 4.606 5.118 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -17.704 2.483 3.876 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -19.434 2.209 3.931 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -19.856 3.790 2.322 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -18.763 4.952 3.048 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.963 3.210 1.985 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -19.949 4.587 0.763 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -19.422 4.563 -0.923 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.297 3.181 -0.185 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.372 3.774 -1.456 1.00 0.00 H new ATOM 55 N HIS A 4 -15.745 3.681 3.923 1.00 0.00 N ATOM 56 CA HIS A 4 -14.938 3.807 2.714 1.00 0.00 C ATOM 57 C HIS A 4 -14.584 2.431 2.159 1.00 0.00 C ATOM 58 O HIS A 4 -15.192 1.427 2.528 1.00 0.00 O ATOM 59 CB HIS A 4 -13.655 4.581 3.022 1.00 0.00 C ATOM 60 CG HIS A 4 -13.307 5.464 1.850 1.00 0.00 C ATOM 61 ND1 HIS A 4 -14.213 6.363 1.293 1.00 0.00 N ATOM 62 CD2 HIS A 4 -12.154 5.596 1.118 1.00 0.00 C ATOM 63 CE1 HIS A 4 -13.589 6.985 0.275 1.00 0.00 C ATOM 64 NE2 HIS A 4 -12.334 6.556 0.126 1.00 0.00 N ATOM 0 H HIS A 4 -15.601 2.815 4.442 1.00 0.00 H new ATOM 0 HA HIS A 4 -15.519 4.348 1.967 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -13.789 5.185 3.919 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -12.839 3.887 3.224 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -11.244 5.039 1.286 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -14.048 7.740 -0.346 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -11.652 6.865 -0.567 1.00 0.00 H new ATOM 73 N SER A 5 -13.597 2.395 1.269 1.00 0.00 N ATOM 74 CA SER A 5 -13.170 1.136 0.668 1.00 0.00 C ATOM 75 C SER A 5 -12.255 0.371 1.620 1.00 0.00 C ATOM 76 O SER A 5 -11.154 -0.029 1.243 1.00 0.00 O ATOM 77 CB SER A 5 -12.432 1.409 -0.642 1.00 0.00 C ATOM 78 OG SER A 5 -11.148 1.947 -0.355 1.00 0.00 O ATOM 0 H SER A 5 -13.082 3.215 0.950 1.00 0.00 H new ATOM 0 HA SER A 5 -14.054 0.531 0.468 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.333 0.487 -1.216 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.002 2.107 -1.255 1.00 0.00 H new ATOM 0 HG SER A 5 -10.638 1.307 0.184 1.00 0.00 H new ATOM 84 N ILE A 6 -12.724 0.181 2.853 1.00 0.00 N ATOM 85 CA ILE A 6 -11.957 -0.529 3.868 1.00 0.00 C ATOM 86 C ILE A 6 -10.835 -1.351 3.237 1.00 0.00 C ATOM 87 O ILE A 6 -9.683 -1.279 3.666 1.00 0.00 O ATOM 88 CB ILE A 6 -12.901 -1.427 4.685 1.00 0.00 C ATOM 89 CG1 ILE A 6 -12.515 -2.916 4.573 1.00 0.00 C ATOM 90 CG2 ILE A 6 -14.326 -1.243 4.180 1.00 0.00 C ATOM 91 CD1 ILE A 6 -13.359 -3.728 5.557 1.00 0.00 C ATOM 0 H ILE A 6 -13.635 0.511 3.171 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.491 0.199 4.532 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.821 -1.135 5.732 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.678 -3.271 3.556 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.455 -3.047 4.790 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.001 -1.877 4.755 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.621 -0.200 4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.377 -1.520 3.127 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.091 -4.782 5.483 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.173 -3.377 6.572 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.415 -3.605 5.318 1.00 0.00 H new ATOM 103 N VAL A 7 -11.180 -2.130 2.217 1.00 0.00 N ATOM 104 CA VAL A 7 -10.194 -2.960 1.535 1.00 0.00 C ATOM 105 C VAL A 7 -8.945 -2.148 1.207 1.00 0.00 C ATOM 106 O VAL A 7 -8.780 -1.670 0.085 1.00 0.00 O ATOM 107 CB VAL A 7 -10.789 -3.527 0.245 1.00 0.00 C ATOM 108 CG1 VAL A 7 -11.106 -5.011 0.435 1.00 0.00 C ATOM 109 CG2 VAL A 7 -12.076 -2.772 -0.096 1.00 0.00 C ATOM 0 H VAL A 7 -12.128 -2.204 1.847 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.918 -3.780 2.198 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.071 -3.411 -0.567 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.530 -5.413 -0.485 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.191 -5.550 0.679 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.824 -5.129 1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.501 -3.175 -1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.793 -2.889 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.852 -1.714 -0.233 1.00 0.00 H new ATOM 119 N GLN A 8 -8.068 -1.995 2.195 1.00 0.00 N ATOM 120 CA GLN A 8 -6.835 -1.236 1.999 1.00 0.00 C ATOM 121 C GLN A 8 -5.631 -2.036 2.488 1.00 0.00 C ATOM 122 O GLN A 8 -5.063 -1.743 3.540 1.00 0.00 O ATOM 123 CB GLN A 8 -6.912 0.088 2.761 1.00 0.00 C ATOM 124 CG GLN A 8 -8.081 0.915 2.221 1.00 0.00 C ATOM 125 CD GLN A 8 -7.633 1.718 1.005 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.790 2.607 1.123 1.00 0.00 O ATOM 127 NE2 GLN A 8 -8.150 1.457 -0.164 1.00 0.00 N ATOM 0 H GLN A 8 -8.185 -2.382 3.131 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.717 -1.037 0.934 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.046 -0.100 3.826 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.979 0.640 2.649 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.907 0.258 1.949 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.450 1.587 2.995 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.848 0.720 -0.260 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.856 1.990 -0.982 1.00 0.00 H new ATOM 136 N PRO A 9 -5.239 -3.035 1.744 1.00 0.00 N ATOM 137 CA PRO A 9 -4.077 -3.906 2.095 1.00 0.00 C ATOM 138 C PRO A 9 -2.763 -3.119 2.106 1.00 0.00 C ATOM 139 O PRO A 9 -2.395 -2.509 1.102 1.00 0.00 O ATOM 140 CB PRO A 9 -4.073 -4.958 0.970 1.00 0.00 C ATOM 141 CG PRO A 9 -5.430 -4.898 0.362 1.00 0.00 C ATOM 142 CD PRO A 9 -5.855 -3.451 0.482 1.00 0.00 C ATOM 0 HA PRO A 9 -4.163 -4.337 3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.302 -4.739 0.231 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.863 -5.953 1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.409 -5.217 -0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.124 -5.557 0.883 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.499 -2.854 -0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.940 -3.349 0.509 1.00 0.00 H new ATOM 150 N PRO A 10 -2.049 -3.121 3.207 1.00 0.00 N ATOM 151 CA PRO A 10 -0.754 -2.397 3.327 1.00 0.00 C ATOM 152 C PRO A 10 0.423 -3.262 2.895 1.00 0.00 C ATOM 153 O PRO A 10 0.615 -4.362 3.413 1.00 0.00 O ATOM 154 CB PRO A 10 -0.682 -2.112 4.820 1.00 0.00 C ATOM 155 CG PRO A 10 -1.278 -3.329 5.440 1.00 0.00 C ATOM 156 CD PRO A 10 -2.385 -3.801 4.475 1.00 0.00 C ATOM 0 HA PRO A 10 -0.703 -1.510 2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.345 -1.957 5.149 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.240 -1.214 5.084 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.525 -4.105 5.579 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.689 -3.104 6.424 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.384 -4.885 4.362 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.376 -3.519 4.832 1.00 0.00 H new ATOM 164 N ALA A 11 1.211 -2.767 1.952 1.00 0.00 N ATOM 165 CA ALA A 11 2.361 -3.521 1.479 1.00 0.00 C ATOM 166 C ALA A 11 3.630 -3.083 2.216 1.00 0.00 C ATOM 167 O ALA A 11 3.967 -1.899 2.221 1.00 0.00 O ATOM 168 CB ALA A 11 2.543 -3.310 -0.025 1.00 0.00 C ATOM 0 H ALA A 11 1.078 -1.860 1.505 1.00 0.00 H new ATOM 0 HA ALA A 11 2.185 -4.578 1.677 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.407 -3.878 -0.370 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.651 -3.650 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.701 -2.251 -0.227 1.00 0.00 H new ATOM 174 N PRO A 12 4.340 -4.001 2.830 1.00 0.00 N ATOM 175 CA PRO A 12 5.590 -3.674 3.568 1.00 0.00 C ATOM 176 C PRO A 12 6.770 -3.444 2.618 1.00 0.00 C ATOM 177 O PRO A 12 7.091 -4.314 1.808 1.00 0.00 O ATOM 178 CB PRO A 12 5.835 -4.913 4.436 1.00 0.00 C ATOM 179 CG PRO A 12 5.139 -6.041 3.753 1.00 0.00 C ATOM 180 CD PRO A 12 4.033 -5.440 2.888 1.00 0.00 C ATOM 0 HA PRO A 12 5.496 -2.753 4.144 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.902 -5.115 4.534 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.444 -4.767 5.443 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.839 -6.609 3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.721 -6.733 4.484 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.025 -5.883 1.892 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.050 -5.617 3.324 1.00 0.00 H new ATOM 188 N PRO A 13 7.425 -2.309 2.700 1.00 0.00 N ATOM 189 CA PRO A 13 8.598 -1.999 1.822 1.00 0.00 C ATOM 190 C PRO A 13 9.644 -3.117 1.849 1.00 0.00 C ATOM 191 O PRO A 13 10.159 -3.461 2.913 1.00 0.00 O ATOM 192 CB PRO A 13 9.174 -0.729 2.453 1.00 0.00 C ATOM 193 CG PRO A 13 8.003 -0.067 3.071 1.00 0.00 C ATOM 194 CD PRO A 13 7.121 -1.189 3.607 1.00 0.00 C ATOM 0 HA PRO A 13 8.314 -1.888 0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.937 -0.964 3.196 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.644 -0.090 1.705 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.312 0.603 3.873 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.465 0.537 2.340 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.360 -1.431 4.642 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.065 -0.921 3.578 1.00 0.00 H new ATOM 202 N PRO A 14 9.976 -3.684 0.712 1.00 0.00 N ATOM 203 CA PRO A 14 10.988 -4.771 0.630 1.00 0.00 C ATOM 204 C PRO A 14 12.415 -4.229 0.574 1.00 0.00 C ATOM 205 O PRO A 14 12.689 -3.246 -0.115 1.00 0.00 O ATOM 206 CB PRO A 14 10.624 -5.491 -0.665 1.00 0.00 C ATOM 207 CG PRO A 14 10.000 -4.450 -1.538 1.00 0.00 C ATOM 208 CD PRO A 14 9.422 -3.367 -0.618 1.00 0.00 C ATOM 0 HA PRO A 14 10.972 -5.419 1.506 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.508 -5.921 -1.137 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.932 -6.312 -0.477 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.740 -4.023 -2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.216 -4.887 -2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.717 -2.370 -0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.332 -3.391 -0.611 1.00 0.00 H new ATOM 216 N ASN A 15 13.317 -4.876 1.303 1.00 0.00 N ATOM 217 CA ASN A 15 14.712 -4.451 1.329 1.00 0.00 C ATOM 218 C ASN A 15 15.316 -4.510 -0.071 1.00 0.00 C ATOM 219 O ASN A 15 14.813 -5.218 -0.944 1.00 0.00 O ATOM 220 CB ASN A 15 15.513 -5.352 2.273 1.00 0.00 C ATOM 221 CG ASN A 15 16.041 -6.565 1.514 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.241 -6.838 1.535 1.00 0.00 O ATOM 223 ND2 ASN A 15 15.211 -7.314 0.841 1.00 0.00 N ATOM 0 H ASN A 15 13.110 -5.691 1.880 1.00 0.00 H new ATOM 0 HA ASN A 15 14.754 -3.422 1.686 1.00 0.00 H new ATOM 0 HB2 ASN A 15 16.343 -4.793 2.705 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.883 -5.677 3.101 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.556 -8.127 0.331 1.00 0.00 H new ATOM 0 HD22 ASN A 15 14.217 -7.086 0.825 1.00 0.00 H new ATOM 230 N ALA A 16 16.396 -3.762 -0.280 1.00 0.00 N ATOM 231 CA ALA A 16 17.056 -3.739 -1.580 1.00 0.00 C ATOM 232 C ALA A 16 18.537 -4.077 -1.435 1.00 0.00 C ATOM 233 O ALA A 16 19.394 -3.197 -1.507 1.00 0.00 O ATOM 234 CB ALA A 16 16.907 -2.357 -2.216 1.00 0.00 C ATOM 0 H ALA A 16 16.829 -3.169 0.428 1.00 0.00 H new ATOM 0 HA ALA A 16 16.585 -4.486 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.403 -2.348 -3.187 1.00 0.00 H new ATOM 0 HB2 ALA A 16 15.849 -2.129 -2.346 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.363 -1.608 -1.569 1.00 0.00 H new ATOM 240 N PHE A 17 18.829 -5.357 -1.229 1.00 0.00 N ATOM 241 CA PHE A 17 20.211 -5.800 -1.075 1.00 0.00 C ATOM 242 C PHE A 17 21.023 -5.466 -2.323 1.00 0.00 C ATOM 243 O PHE A 17 21.224 -6.316 -3.190 1.00 0.00 O ATOM 244 CB PHE A 17 20.251 -7.309 -0.825 1.00 0.00 C ATOM 245 CG PHE A 17 18.877 -7.893 -1.050 1.00 0.00 C ATOM 246 CD1 PHE A 17 18.201 -7.646 -2.251 1.00 0.00 C ATOM 247 CD2 PHE A 17 18.281 -8.682 -0.059 1.00 0.00 C ATOM 248 CE1 PHE A 17 16.929 -8.185 -2.465 1.00 0.00 C ATOM 249 CE2 PHE A 17 17.009 -9.225 -0.264 1.00 0.00 C ATOM 250 CZ PHE A 17 16.325 -8.979 -1.470 1.00 0.00 C ATOM 0 H PHE A 17 18.134 -6.101 -1.165 1.00 0.00 H new ATOM 0 HA PHE A 17 20.647 -5.280 -0.222 1.00 0.00 H new ATOM 0 HB2 PHE A 17 20.972 -7.780 -1.493 1.00 0.00 H new ATOM 0 HB3 PHE A 17 20.581 -7.511 0.194 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.663 -7.037 -3.014 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.805 -8.872 0.866 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.410 -7.993 -3.392 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.551 -9.833 0.502 1.00 0.00 H new ATOM 0 HZ PHE A 17 15.342 -9.397 -1.632 1.00 0.00 H new ATOM 260 N VAL A 18 21.486 -4.223 -2.406 1.00 0.00 N ATOM 261 CA VAL A 18 22.275 -3.787 -3.553 1.00 0.00 C ATOM 262 C VAL A 18 23.566 -3.119 -3.091 1.00 0.00 C ATOM 263 O VAL A 18 23.671 -1.892 -3.079 1.00 0.00 O ATOM 264 CB VAL A 18 21.465 -2.807 -4.402 1.00 0.00 C ATOM 265 CG1 VAL A 18 21.988 -2.823 -5.840 1.00 0.00 C ATOM 266 CG2 VAL A 18 19.992 -3.221 -4.391 1.00 0.00 C ATOM 0 H VAL A 18 21.330 -3.505 -1.699 1.00 0.00 H new ATOM 0 HA VAL A 18 22.527 -4.662 -4.152 1.00 0.00 H new ATOM 0 HB VAL A 18 21.564 -1.802 -3.991 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.410 -2.124 -6.445 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.038 -2.529 -5.849 1.00 0.00 H new ATOM 0 HG13 VAL A 18 21.889 -3.827 -6.252 1.00 0.00 H new ATOM 0 HG21 VAL A 18 19.413 -2.523 -4.996 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.893 -4.226 -4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.619 -3.210 -3.367 1.00 0.00 H new ATOM 276 N GLU A 19 24.546 -3.933 -2.712 1.00 0.00 N ATOM 277 CA GLU A 19 25.826 -3.408 -2.252 1.00 0.00 C ATOM 278 C GLU A 19 26.933 -3.747 -3.245 1.00 0.00 C ATOM 279 O GLU A 19 26.752 -4.584 -4.129 1.00 0.00 O ATOM 280 CB GLU A 19 26.170 -3.998 -0.882 1.00 0.00 C ATOM 281 CG GLU A 19 26.035 -5.523 -0.933 1.00 0.00 C ATOM 282 CD GLU A 19 27.389 -6.175 -0.676 1.00 0.00 C ATOM 283 OE1 GLU A 19 27.971 -5.896 0.360 1.00 0.00 O ATOM 284 OE2 GLU A 19 27.824 -6.944 -1.517 1.00 0.00 O ATOM 0 H GLU A 19 24.479 -4.951 -2.714 1.00 0.00 H new ATOM 0 HA GLU A 19 25.745 -2.324 -2.172 1.00 0.00 H new ATOM 0 HB2 GLU A 19 27.186 -3.722 -0.600 1.00 0.00 H new ATOM 0 HB3 GLU A 19 25.506 -3.589 -0.121 1.00 0.00 H new ATOM 0 HG2 GLU A 19 25.314 -5.858 -0.188 1.00 0.00 H new ATOM 0 HG3 GLU A 19 25.653 -5.830 -1.907 1.00 0.00 H new ATOM 291 N ILE A 20 28.078 -3.090 -3.094 1.00 0.00 N ATOM 292 CA ILE A 20 29.208 -3.329 -3.985 1.00 0.00 C ATOM 293 C ILE A 20 30.484 -3.559 -3.181 1.00 0.00 C ATOM 294 O ILE A 20 31.587 -3.364 -3.691 1.00 0.00 O ATOM 295 CB ILE A 20 29.399 -2.134 -4.919 1.00 0.00 C ATOM 296 CG1 ILE A 20 29.540 -0.856 -4.088 1.00 0.00 C ATOM 297 CG2 ILE A 20 28.187 -2.008 -5.843 1.00 0.00 C ATOM 298 CD1 ILE A 20 29.514 0.367 -5.028 1.00 0.00 C ATOM 0 H ILE A 20 28.248 -2.393 -2.369 1.00 0.00 H new ATOM 0 HA ILE A 20 28.999 -4.221 -4.576 1.00 0.00 H new ATOM 0 HB ILE A 20 30.298 -2.282 -5.518 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.730 -0.789 -3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 20 30.472 -0.876 -3.524 1.00 0.00 H new ATOM 0 HG21 ILE A 20 28.324 -1.156 -6.509 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.084 -2.918 -6.435 1.00 0.00 H new ATOM 0 HG23 ILE A 20 27.288 -1.861 -5.245 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.614 1.280 -4.440 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.340 0.299 -5.736 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.570 0.388 -5.572 1.00 0.00 H new HETATM 310 N NH2 A 21 30.399 -3.966 -1.944 1.00 0.00 N TER 313 NH2 A 21