USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 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 11 GLN : amide:sc= 1.02 K(o=2.2,f=-0.96) USER MOD Set 1.2: A 13 TYR OH : rot 69:sc= 1.21 USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.029 (180deg=-0.259) USER MOD Single : A 24 SER OG : rot 180:sc= -0.965 USER MOD Single : A 25 THR OG1 : rot 63:sc= 0.038 USER MOD ----------------------------------------------------------------- ATOM 29 N ILE A 3 -22.547 -10.213 -9.532 1.00 0.00 N ATOM 30 CA ILE A 3 -21.785 -11.388 -9.926 1.00 0.00 C ATOM 31 C ILE A 3 -20.403 -10.953 -10.409 1.00 0.00 C ATOM 32 O ILE A 3 -20.276 -10.336 -11.467 1.00 0.00 O ATOM 33 CB ILE A 3 -22.494 -12.186 -11.045 1.00 0.00 C ATOM 34 CG1 ILE A 3 -23.911 -12.579 -10.609 1.00 0.00 C ATOM 35 CG2 ILE A 3 -21.684 -13.423 -11.410 1.00 0.00 C ATOM 36 CD1 ILE A 3 -23.946 -13.530 -9.428 1.00 0.00 C ATOM 0 HA ILE A 3 -21.698 -12.040 -9.057 1.00 0.00 H new ATOM 0 HB ILE A 3 -22.570 -11.551 -11.928 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -24.466 -11.676 -10.353 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.425 -13.042 -11.451 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -22.196 -13.974 -12.199 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.697 -13.121 -11.760 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.578 -14.061 -10.532 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -24.981 -13.762 -9.178 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -23.420 -14.449 -9.686 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -23.462 -13.063 -8.570 1.00 0.00 H new ATOM 48 N PRO A 4 -19.349 -11.246 -9.630 1.00 0.00 N ATOM 49 CA PRO A 4 -17.979 -10.860 -9.983 1.00 0.00 C ATOM 50 C PRO A 4 -17.477 -11.543 -11.251 1.00 0.00 C ATOM 51 O PRO A 4 -18.135 -12.430 -11.798 1.00 0.00 O ATOM 52 CB PRO A 4 -17.150 -11.305 -8.774 1.00 0.00 C ATOM 53 CG PRO A 4 -17.977 -12.335 -8.089 1.00 0.00 C ATOM 54 CD PRO A 4 -19.408 -11.953 -8.337 1.00 0.00 C ATOM 0 HA PRO A 4 -17.911 -9.793 -10.195 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -16.189 -11.715 -9.085 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.939 -10.466 -8.111 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.765 -13.329 -8.482 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -17.760 -12.362 -7.021 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -20.056 -12.828 -8.386 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -19.797 -11.313 -7.545 1.00 0.00 H new ATOM 62 N ARG A 5 -16.306 -11.125 -11.709 1.00 0.00 N ATOM 63 CA ARG A 5 -15.700 -11.693 -12.907 1.00 0.00 C ATOM 64 C ARG A 5 -15.194 -13.102 -12.630 1.00 0.00 C ATOM 65 O ARG A 5 -14.503 -13.340 -11.633 1.00 0.00 O ATOM 66 CB ARG A 5 -14.548 -10.803 -13.384 1.00 0.00 C ATOM 67 CG ARG A 5 -13.787 -11.358 -14.573 1.00 0.00 C ATOM 68 CD ARG A 5 -12.697 -10.396 -15.017 1.00 0.00 C ATOM 69 NE ARG A 5 -11.822 -10.986 -16.026 1.00 0.00 N ATOM 70 CZ ARG A 5 -10.835 -10.328 -16.630 1.00 0.00 C ATOM 71 NH1 ARG A 5 -10.606 -9.057 -16.332 1.00 0.00 N ATOM 72 NH2 ARG A 5 -10.085 -10.941 -17.537 1.00 0.00 N ATOM 0 H ARG A 5 -15.753 -10.391 -11.267 1.00 0.00 H new ATOM 0 HA ARG A 5 -16.456 -11.744 -13.690 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.945 -9.823 -13.646 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.852 -10.654 -12.558 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.345 -12.319 -14.310 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.476 -11.539 -15.398 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.154 -9.491 -15.418 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.104 -10.097 -14.153 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.976 -11.961 -16.284 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.186 -8.583 -15.640 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.850 -8.553 -16.795 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.265 -11.917 -17.772 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.329 -10.436 -17.999 1.00 0.00 H new ATOM 86 N ALA A 6 -15.545 -14.035 -13.505 1.00 0.00 N ATOM 87 CA ALA A 6 -15.125 -15.421 -13.340 1.00 0.00 C ATOM 88 C ALA A 6 -13.856 -15.718 -14.133 1.00 0.00 C ATOM 89 O ALA A 6 -13.905 -15.911 -15.350 1.00 0.00 O ATOM 90 CB ALA A 6 -16.225 -16.372 -13.774 1.00 0.00 C ATOM 0 H ALA A 6 -16.116 -13.859 -14.332 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.916 -15.570 -12.281 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -15.890 -17.401 -13.642 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.115 -16.200 -13.168 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.462 -16.199 -14.824 1.00 0.00 H new ATOM 96 N PRO A 7 -12.701 -15.796 -13.446 1.00 0.00 N ATOM 97 CA PRO A 7 -11.425 -16.104 -14.078 1.00 0.00 C ATOM 98 C PRO A 7 -11.216 -17.608 -14.192 1.00 0.00 C ATOM 99 O PRO A 7 -10.226 -18.154 -13.704 1.00 0.00 O ATOM 100 CB PRO A 7 -10.418 -15.485 -13.113 1.00 0.00 C ATOM 101 CG PRO A 7 -11.061 -15.580 -11.766 1.00 0.00 C ATOM 102 CD PRO A 7 -12.556 -15.627 -11.989 1.00 0.00 C ATOM 0 HA PRO A 7 -11.344 -15.723 -15.096 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.469 -16.021 -13.136 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.205 -14.449 -13.376 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.722 -16.472 -11.239 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.790 -14.723 -11.149 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.014 -16.453 -11.445 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.039 -14.712 -11.644 1.00 0.00 H new ATOM 110 N ARG A 8 -12.173 -18.275 -14.824 1.00 0.00 N ATOM 111 CA ARG A 8 -12.114 -19.705 -14.986 1.00 0.00 C ATOM 112 C ARG A 8 -11.289 -20.095 -16.178 1.00 0.00 C ATOM 113 O ARG A 8 -11.774 -20.622 -17.182 1.00 0.00 O ATOM 114 CB ARG A 8 -13.501 -20.299 -15.053 1.00 0.00 C ATOM 115 CG ARG A 8 -14.462 -19.606 -16.008 1.00 0.00 C ATOM 116 CD ARG A 8 -15.787 -20.349 -16.089 1.00 0.00 C ATOM 117 NE ARG A 8 -15.627 -21.671 -16.698 1.00 0.00 N ATOM 118 CZ ARG A 8 -16.566 -22.612 -16.688 1.00 0.00 C ATOM 119 NH1 ARG A 8 -17.683 -22.426 -16.002 1.00 0.00 N ATOM 120 NH2 ARG A 8 -16.372 -23.750 -17.341 1.00 0.00 N ATOM 0 H ARG A 8 -13.000 -17.838 -15.231 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.618 -20.116 -14.107 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.416 -21.345 -15.346 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -13.934 -20.282 -14.053 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.635 -18.583 -15.675 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -14.014 -19.547 -17.000 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -16.206 -20.457 -15.089 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -16.498 -19.763 -16.671 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.741 -21.883 -17.158 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -17.823 -21.560 -15.481 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -18.403 -23.148 -15.995 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.502 -23.903 -17.851 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -17.093 -24.472 -17.333 1.00 0.00 H new ATOM 134 N ASP A 9 -10.030 -19.848 -16.018 1.00 0.00 N ATOM 135 CA ASP A 9 -9.043 -20.172 -17.024 1.00 0.00 C ATOM 136 C ASP A 9 -8.102 -21.224 -16.455 1.00 0.00 C ATOM 137 O ASP A 9 -6.981 -20.926 -16.048 1.00 0.00 O ATOM 138 CB ASP A 9 -8.277 -18.928 -17.460 1.00 0.00 C ATOM 139 CG ASP A 9 -7.467 -19.154 -18.718 1.00 0.00 C ATOM 140 OD1 ASP A 9 -6.448 -19.865 -18.662 1.00 0.00 O ATOM 141 OD2 ASP A 9 -7.865 -18.629 -19.775 1.00 0.00 O ATOM 0 H ASP A 9 -9.643 -19.412 -15.181 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.539 -20.567 -17.911 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.981 -18.113 -17.627 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.612 -18.615 -16.655 1.00 0.00 H new ATOM 146 N GLY A 10 -8.595 -22.451 -16.385 1.00 0.00 N ATOM 147 CA GLY A 10 -7.820 -23.536 -15.820 1.00 0.00 C ATOM 148 C GLY A 10 -8.423 -24.000 -14.510 1.00 0.00 C ATOM 149 O GLY A 10 -7.895 -24.896 -13.850 1.00 0.00 O ATOM 0 H GLY A 10 -9.524 -22.716 -16.712 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.783 -24.368 -16.524 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.793 -23.210 -15.658 1.00 0.00 H new ATOM 153 N GLN A 11 -9.542 -23.377 -14.149 1.00 0.00 N ATOM 154 CA GLN A 11 -10.273 -23.676 -12.943 1.00 0.00 C ATOM 155 C GLN A 11 -11.756 -23.468 -13.219 1.00 0.00 C ATOM 156 O GLN A 11 -12.230 -22.339 -13.311 1.00 0.00 O ATOM 157 CB GLN A 11 -9.801 -22.778 -11.805 1.00 0.00 C ATOM 158 CG GLN A 11 -9.633 -21.322 -12.197 1.00 0.00 C ATOM 159 CD GLN A 11 -8.941 -20.512 -11.120 1.00 0.00 C ATOM 160 OE1 GLN A 11 -9.324 -20.557 -9.951 1.00 0.00 O ATOM 161 NE2 GLN A 11 -7.925 -19.757 -11.505 1.00 0.00 N ATOM 0 H GLN A 11 -9.966 -22.636 -14.706 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.099 -24.709 -12.642 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.516 -22.843 -10.985 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.850 -23.155 -11.429 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -9.057 -21.261 -13.121 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.612 -20.888 -12.402 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.639 -19.748 -12.484 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.428 -19.184 -10.823 1.00 0.00 H new ATOM 170 N ALA A 12 -12.460 -24.564 -13.382 1.00 0.00 N ATOM 171 CA ALA A 12 -13.882 -24.547 -13.693 1.00 0.00 C ATOM 172 C ALA A 12 -14.714 -23.965 -12.561 1.00 0.00 C ATOM 173 O ALA A 12 -14.936 -24.628 -11.552 1.00 0.00 O ATOM 174 CB ALA A 12 -14.345 -25.959 -13.998 1.00 0.00 C ATOM 0 H ALA A 12 -12.066 -25.501 -13.303 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.025 -23.905 -14.562 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.410 -25.950 -14.231 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.790 -26.348 -14.852 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.169 -26.595 -13.130 1.00 0.00 H new ATOM 180 N TYR A 13 -15.197 -22.737 -12.731 1.00 0.00 N ATOM 181 CA TYR A 13 -16.022 -22.122 -11.699 1.00 0.00 C ATOM 182 C TYR A 13 -17.505 -22.323 -11.975 1.00 0.00 C ATOM 183 O TYR A 13 -18.026 -21.896 -13.010 1.00 0.00 O ATOM 184 CB TYR A 13 -15.725 -20.627 -11.500 1.00 0.00 C ATOM 185 CG TYR A 13 -14.513 -20.353 -10.645 1.00 0.00 C ATOM 186 CD1 TYR A 13 -13.677 -21.376 -10.226 1.00 0.00 C ATOM 187 CD2 TYR A 13 -14.216 -19.064 -10.246 1.00 0.00 C ATOM 188 CE1 TYR A 13 -12.580 -21.115 -9.437 1.00 0.00 C ATOM 189 CE2 TYR A 13 -13.122 -18.794 -9.460 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.307 -19.824 -9.056 1.00 0.00 C ATOM 191 OH TYR A 13 -11.211 -19.562 -8.274 1.00 0.00 O ATOM 0 H TYR A 13 -15.035 -22.159 -13.556 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.760 -22.632 -10.772 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -15.582 -20.162 -12.475 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.594 -20.152 -11.045 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.889 -22.392 -10.523 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.857 -18.252 -10.558 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.937 -21.922 -9.119 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.904 -17.779 -9.162 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.394 -19.716 -8.793 1.00 0.00 H new ATOM 201 N VAL A 14 -18.171 -22.960 -11.020 1.00 0.00 N ATOM 202 CA VAL A 14 -19.595 -23.215 -11.094 1.00 0.00 C ATOM 203 C VAL A 14 -20.337 -22.043 -10.479 1.00 0.00 C ATOM 204 O VAL A 14 -19.766 -21.270 -9.696 1.00 0.00 O ATOM 205 CB VAL A 14 -19.961 -24.541 -10.383 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.443 -24.557 -8.952 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.459 -24.823 -10.416 1.00 0.00 C ATOM 0 H VAL A 14 -17.732 -23.314 -10.170 1.00 0.00 H new ATOM 0 HA VAL A 14 -19.889 -23.320 -12.138 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.470 -25.340 -10.939 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.715 -25.500 -8.477 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.358 -24.452 -8.957 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -19.885 -23.730 -8.396 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.664 -25.764 -9.905 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -21.993 -24.015 -9.916 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -21.793 -24.893 -11.451 1.00 0.00 H new ATOM 217 N ARG A 15 -21.594 -21.915 -10.846 1.00 0.00 N ATOM 218 CA ARG A 15 -22.427 -20.833 -10.352 1.00 0.00 C ATOM 219 C ARG A 15 -22.921 -21.104 -8.942 1.00 0.00 C ATOM 220 O ARG A 15 -23.502 -22.152 -8.657 1.00 0.00 O ATOM 221 CB ARG A 15 -23.625 -20.593 -11.270 1.00 0.00 C ATOM 222 CG ARG A 15 -23.254 -20.041 -12.638 1.00 0.00 C ATOM 223 CD ARG A 15 -24.493 -19.653 -13.433 1.00 0.00 C ATOM 224 NE ARG A 15 -25.284 -18.609 -12.769 1.00 0.00 N ATOM 225 CZ ARG A 15 -24.957 -17.312 -12.757 1.00 0.00 C ATOM 226 NH1 ARG A 15 -23.905 -16.882 -13.442 1.00 0.00 N ATOM 227 NH2 ARG A 15 -25.700 -16.441 -12.086 1.00 0.00 N ATOM 0 H ARG A 15 -22.067 -22.550 -11.489 1.00 0.00 H new ATOM 0 HA ARG A 15 -21.803 -19.940 -10.338 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.163 -21.532 -11.402 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.310 -19.899 -10.783 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.609 -19.171 -12.518 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.683 -20.787 -13.191 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -24.192 -19.303 -14.421 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -25.115 -20.535 -13.583 1.00 0.00 H new ATOM 0 HE ARG A 15 -26.137 -18.891 -12.286 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -23.343 -17.541 -13.980 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -23.659 -15.892 -13.430 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -26.524 -16.760 -11.577 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -25.447 -15.453 -12.080 1.00 0.00 H new ATOM 241 N LYS A 16 -22.714 -20.132 -8.079 1.00 0.00 N ATOM 242 CA LYS A 16 -23.161 -20.211 -6.703 1.00 0.00 C ATOM 243 C LYS A 16 -23.820 -18.891 -6.377 1.00 0.00 C ATOM 244 O LYS A 16 -23.866 -18.014 -7.238 1.00 0.00 O ATOM 245 CB LYS A 16 -21.988 -20.485 -5.758 1.00 0.00 C ATOM 246 CG LYS A 16 -22.261 -21.581 -4.738 1.00 0.00 C ATOM 247 CD LYS A 16 -22.516 -22.925 -5.406 1.00 0.00 C ATOM 248 CE LYS A 16 -22.793 -24.015 -4.381 1.00 0.00 C ATOM 249 NZ LYS A 16 -23.987 -23.708 -3.546 1.00 0.00 N ATOM 0 H LYS A 16 -22.231 -19.264 -8.311 1.00 0.00 H new ATOM 0 HA LYS A 16 -23.863 -21.035 -6.575 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -21.115 -20.762 -6.349 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -21.737 -19.565 -5.230 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -21.411 -21.667 -4.061 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -23.125 -21.307 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -23.364 -22.839 -6.085 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -21.651 -23.203 -6.009 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -22.944 -24.965 -4.894 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -21.922 -24.136 -3.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -24.271 -24.559 -3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -23.755 -22.948 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -24.770 -23.403 -4.159 1.00 0.00 H new ATOM 263 N ASP A 17 -24.326 -18.722 -5.163 1.00 0.00 N ATOM 264 CA ASP A 17 -24.964 -17.461 -4.822 1.00 0.00 C ATOM 265 C ASP A 17 -23.963 -16.354 -4.721 1.00 0.00 C ATOM 266 O ASP A 17 -23.290 -16.149 -3.712 1.00 0.00 O ATOM 267 CB ASP A 17 -25.831 -17.520 -3.588 1.00 0.00 C ATOM 268 CG ASP A 17 -25.307 -18.400 -2.466 1.00 0.00 C ATOM 269 OD1 ASP A 17 -24.134 -18.815 -2.506 1.00 0.00 O ATOM 270 OD2 ASP A 17 -26.077 -18.669 -1.527 1.00 0.00 O ATOM 0 H ASP A 17 -24.309 -19.419 -4.419 1.00 0.00 H new ATOM 0 HA ASP A 17 -25.642 -17.249 -5.649 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -25.957 -16.508 -3.204 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -26.820 -17.877 -3.876 1.00 0.00 H new ATOM 275 N GLY A 18 -23.900 -15.663 -5.820 1.00 0.00 N ATOM 276 CA GLY A 18 -23.003 -14.547 -5.996 1.00 0.00 C ATOM 277 C GLY A 18 -21.543 -14.924 -5.806 1.00 0.00 C ATOM 278 O GLY A 18 -20.700 -14.053 -5.610 1.00 0.00 O ATOM 0 H GLY A 18 -24.479 -15.858 -6.637 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -23.139 -14.133 -6.995 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -23.265 -13.762 -5.287 1.00 0.00 H new ATOM 282 N GLU A 19 -21.243 -16.221 -5.848 1.00 0.00 N ATOM 283 CA GLU A 19 -19.872 -16.691 -5.660 1.00 0.00 C ATOM 284 C GLU A 19 -19.381 -17.534 -6.834 1.00 0.00 C ATOM 285 O GLU A 19 -20.153 -18.270 -7.448 1.00 0.00 O ATOM 286 CB GLU A 19 -19.780 -17.530 -4.376 1.00 0.00 C ATOM 287 CG GLU A 19 -20.156 -16.794 -3.101 1.00 0.00 C ATOM 288 CD GLU A 19 -19.142 -15.749 -2.712 1.00 0.00 C ATOM 289 OE1 GLU A 19 -17.958 -16.108 -2.557 1.00 0.00 O ATOM 290 OE2 GLU A 19 -19.526 -14.577 -2.551 1.00 0.00 O ATOM 0 H GLU A 19 -21.926 -16.961 -6.010 1.00 0.00 H new ATOM 0 HA GLU A 19 -19.238 -15.807 -5.589 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -20.429 -18.400 -4.481 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.761 -17.903 -4.276 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -21.128 -16.319 -3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -20.261 -17.513 -2.289 1.00 0.00 H new ATOM 297 N TRP A 20 -18.076 -17.466 -7.094 1.00 0.00 N ATOM 298 CA TRP A 20 -17.453 -18.276 -8.136 1.00 0.00 C ATOM 299 C TRP A 20 -16.599 -19.327 -7.461 1.00 0.00 C ATOM 300 O TRP A 20 -15.811 -19.024 -6.562 1.00 0.00 O ATOM 301 CB TRP A 20 -16.648 -17.429 -9.126 1.00 0.00 C ATOM 302 CG TRP A 20 -17.507 -16.758 -10.141 1.00 0.00 C ATOM 303 CD1 TRP A 20 -17.581 -15.427 -10.421 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.412 -17.409 -11.023 1.00 0.00 C ATOM 305 NE1 TRP A 20 -18.494 -15.214 -11.429 1.00 0.00 N ATOM 306 CE2 TRP A 20 -19.016 -16.421 -11.814 1.00 0.00 C ATOM 307 CE3 TRP A 20 -18.771 -18.740 -11.210 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -19.958 -16.728 -12.788 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.700 -19.049 -12.173 1.00 0.00 C ATOM 310 CH2 TRP A 20 -20.288 -18.047 -12.955 1.00 0.00 C ATOM 0 H TRP A 20 -17.429 -16.856 -6.595 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.226 -18.758 -8.735 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -16.084 -16.674 -8.577 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -15.921 -18.063 -9.633 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -17.010 -14.655 -9.927 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -18.741 -14.307 -11.824 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.326 -19.518 -10.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -20.413 -15.956 -13.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -19.981 -20.080 -12.330 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -21.016 -18.320 -13.705 1.00 0.00 H new ATOM 321 N VAL A 21 -16.846 -20.575 -7.817 1.00 0.00 N ATOM 322 CA VAL A 21 -16.192 -21.692 -7.153 1.00 0.00 C ATOM 323 C VAL A 21 -15.638 -22.731 -8.107 1.00 0.00 C ATOM 324 O VAL A 21 -16.276 -23.088 -9.081 1.00 0.00 O ATOM 325 CB VAL A 21 -17.228 -22.383 -6.268 1.00 0.00 C ATOM 326 CG1 VAL A 21 -16.773 -22.442 -4.822 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.570 -21.680 -6.400 1.00 0.00 C ATOM 0 H VAL A 21 -17.492 -20.842 -8.560 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.350 -21.283 -6.594 1.00 0.00 H new ATOM 0 HB VAL A 21 -17.340 -23.413 -6.606 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.534 -22.940 -4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.838 -22.999 -4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -16.620 -21.430 -4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.305 -22.177 -5.767 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.468 -20.640 -6.090 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.900 -21.718 -7.438 1.00 0.00 H new ATOM 337 N LEU A 22 -14.464 -23.255 -7.787 1.00 0.00 N ATOM 338 CA LEU A 22 -13.851 -24.285 -8.588 1.00 0.00 C ATOM 339 C LEU A 22 -14.599 -25.583 -8.314 1.00 0.00 C ATOM 340 O LEU A 22 -14.922 -25.873 -7.161 1.00 0.00 O ATOM 341 CB LEU A 22 -12.378 -24.406 -8.217 1.00 0.00 C ATOM 342 CG LEU A 22 -11.415 -24.664 -9.379 1.00 0.00 C ATOM 343 CD1 LEU A 22 -10.110 -25.230 -8.869 1.00 0.00 C ATOM 344 CD2 LEU A 22 -12.017 -25.598 -10.402 1.00 0.00 C ATOM 0 H LEU A 22 -13.920 -22.976 -6.971 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.906 -24.049 -9.651 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.073 -23.488 -7.715 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.270 -25.215 -7.495 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.225 -23.707 -9.865 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.438 -25.407 -9.708 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.651 -24.522 -8.180 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.299 -26.170 -8.351 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -11.305 -25.758 -11.212 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -12.251 -26.552 -9.930 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.930 -25.158 -10.803 1.00 0.00 H new ATOM 356 N LEU A 23 -14.935 -26.337 -9.353 1.00 0.00 N ATOM 357 CA LEU A 23 -15.718 -27.546 -9.137 1.00 0.00 C ATOM 358 C LEU A 23 -14.946 -28.818 -9.439 1.00 0.00 C ATOM 359 O LEU A 23 -15.271 -29.874 -8.913 1.00 0.00 O ATOM 360 CB LEU A 23 -16.960 -27.480 -10.008 1.00 0.00 C ATOM 361 CG LEU A 23 -16.753 -27.949 -11.441 1.00 0.00 C ATOM 362 CD1 LEU A 23 -17.169 -29.398 -11.615 1.00 0.00 C ATOM 363 CD2 LEU A 23 -17.490 -27.051 -12.414 1.00 0.00 C ATOM 0 H LEU A 23 -14.688 -26.142 -10.323 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.980 -27.587 -8.080 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.742 -28.086 -9.550 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.322 -26.452 -10.024 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.687 -27.885 -11.661 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -17.008 -29.701 -12.650 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -16.574 -30.029 -10.955 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.224 -29.506 -11.365 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -17.327 -27.406 -13.432 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -18.557 -27.069 -12.190 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -17.117 -26.031 -12.322 1.00 0.00 H new ATOM 375 N SER A 24 -13.958 -28.711 -10.316 1.00 0.00 N ATOM 376 CA SER A 24 -13.137 -29.864 -10.726 1.00 0.00 C ATOM 377 C SER A 24 -12.757 -30.727 -9.543 1.00 0.00 C ATOM 378 O SER A 24 -12.821 -31.956 -9.583 1.00 0.00 O ATOM 379 CB SER A 24 -11.856 -29.388 -11.396 1.00 0.00 C ATOM 380 OG SER A 24 -11.178 -28.434 -10.595 1.00 0.00 O ATOM 0 H SER A 24 -13.696 -27.834 -10.766 1.00 0.00 H new ATOM 0 HA SER A 24 -13.737 -30.452 -11.421 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.202 -30.240 -11.582 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.092 -28.950 -12.366 1.00 0.00 H new ATOM 0 HG SER A 24 -10.359 -28.148 -11.050 1.00 0.00 H new ATOM 386 N THR A 25 -12.336 -30.041 -8.518 1.00 0.00 N ATOM 387 CA THR A 25 -11.888 -30.641 -7.281 1.00 0.00 C ATOM 388 C THR A 25 -12.965 -31.459 -6.553 1.00 0.00 C ATOM 389 O THR A 25 -12.655 -32.301 -5.710 1.00 0.00 O ATOM 390 CB THR A 25 -11.406 -29.519 -6.385 1.00 0.00 C ATOM 391 OG1 THR A 25 -12.353 -28.461 -6.362 1.00 0.00 O ATOM 392 CG2 THR A 25 -10.084 -28.943 -6.836 1.00 0.00 C ATOM 0 H THR A 25 -12.292 -29.022 -8.514 1.00 0.00 H new ATOM 0 HA THR A 25 -11.097 -31.352 -7.521 1.00 0.00 H new ATOM 0 HB THR A 25 -11.281 -29.956 -5.394 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.194 -28.783 -5.974 1.00 0.00 H new ATOM 0 HG21 THR A 25 -9.786 -28.143 -6.159 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.325 -29.725 -6.830 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.186 -28.545 -7.845 1.00 0.00 H new ATOM 400 N PHE A 26 -14.215 -31.186 -6.865 1.00 0.00 N ATOM 401 CA PHE A 26 -15.353 -31.862 -6.244 1.00 0.00 C ATOM 402 C PHE A 26 -15.540 -33.255 -6.813 1.00 0.00 C ATOM 403 O PHE A 26 -16.190 -34.107 -6.203 1.00 0.00 O ATOM 404 CB PHE A 26 -16.633 -31.059 -6.474 1.00 0.00 C ATOM 405 CG PHE A 26 -16.619 -29.686 -5.872 1.00 0.00 C ATOM 406 CD1 PHE A 26 -15.652 -29.321 -4.950 1.00 0.00 C ATOM 407 CD2 PHE A 26 -17.593 -28.770 -6.216 1.00 0.00 C ATOM 408 CE1 PHE A 26 -15.654 -28.064 -4.384 1.00 0.00 C ATOM 409 CE2 PHE A 26 -17.608 -27.512 -5.653 1.00 0.00 C ATOM 410 CZ PHE A 26 -16.635 -27.155 -4.734 1.00 0.00 C ATOM 0 H PHE A 26 -14.479 -30.487 -7.559 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.148 -31.940 -5.176 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -16.804 -30.970 -7.547 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.475 -31.615 -6.062 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.887 -30.030 -4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -18.352 -29.042 -6.935 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -14.892 -27.790 -3.670 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -18.377 -26.806 -5.928 1.00 0.00 H new ATOM 0 HZ PHE A 26 -16.643 -26.170 -4.292 1.00 0.00 H new ATOM 420 N LEU A 27 -14.993 -33.477 -7.995 1.00 0.00 N ATOM 421 CA LEU A 27 -15.124 -34.761 -8.654 1.00 0.00 C ATOM 422 C LEU A 27 -13.815 -35.197 -9.299 1.00 0.00 C ATOM 423 O LEU A 27 -12.745 -34.811 -8.795 1.00 0.00 O ATOM 424 CB LEU A 27 -16.254 -34.700 -9.684 1.00 0.00 C ATOM 425 CG LEU A 27 -16.436 -33.358 -10.411 1.00 0.00 C ATOM 426 CD1 LEU A 27 -15.306 -33.089 -11.387 1.00 0.00 C ATOM 427 CD2 LEU A 27 -17.764 -33.331 -11.140 1.00 0.00 C ATOM 428 OXT LEU A 27 -13.868 -35.929 -10.303 1.00 0.00 O ATOM 0 H LEU A 27 -14.455 -32.785 -8.516 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.372 -35.510 -7.902 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.079 -35.474 -10.431 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.189 -34.948 -9.182 1.00 0.00 H new ATOM 0 HG LEU A 27 -16.421 -32.572 -9.656 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.472 -32.131 -11.880 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -14.359 -33.061 -10.848 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -15.275 -33.882 -12.135 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.880 -32.375 -11.650 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.794 -34.139 -11.871 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.575 -33.460 -10.423 1.00 0.00 H new