USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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 :FLIP amide:sc= -0.0252 F(o=-1.9!,f=-0.025) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 162:sc= -0.0669 (180deg=-0.44) USER MOD Single : A 24 SER OG : rot 180:sc= -0.581 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ILE A 3 -22.673 -10.425 -10.392 1.00 0.00 N ATOM 30 CA ILE A 3 -21.827 -11.588 -10.332 1.00 0.00 C ATOM 31 C ILE A 3 -20.401 -11.220 -10.752 1.00 0.00 C ATOM 32 O ILE A 3 -20.181 -10.638 -11.821 1.00 0.00 O ATOM 33 CB ILE A 3 -22.408 -12.750 -11.187 1.00 0.00 C ATOM 34 CG1 ILE A 3 -21.945 -14.080 -10.612 1.00 0.00 C ATOM 35 CG2 ILE A 3 -22.027 -12.637 -12.662 1.00 0.00 C ATOM 36 CD1 ILE A 3 -22.506 -15.285 -11.337 1.00 0.00 C ATOM 0 HA ILE A 3 -21.791 -11.946 -9.303 1.00 0.00 H new ATOM 0 HB ILE A 3 -23.495 -12.688 -11.143 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -20.856 -14.121 -10.646 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -22.233 -14.132 -9.562 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -22.458 -13.472 -13.214 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -22.409 -11.700 -13.066 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -20.942 -12.658 -12.760 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -22.132 -16.197 -10.871 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -23.594 -15.269 -11.281 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -22.196 -15.258 -12.382 1.00 0.00 H new ATOM 48 N PRO A 4 -19.406 -11.512 -9.893 1.00 0.00 N ATOM 49 CA PRO A 4 -18.006 -11.180 -10.179 1.00 0.00 C ATOM 50 C PRO A 4 -17.482 -11.864 -11.440 1.00 0.00 C ATOM 51 O PRO A 4 -18.142 -12.736 -12.012 1.00 0.00 O ATOM 52 CB PRO A 4 -17.236 -11.697 -8.964 1.00 0.00 C ATOM 53 CG PRO A 4 -18.250 -11.939 -7.894 1.00 0.00 C ATOM 54 CD PRO A 4 -19.576 -12.145 -8.570 1.00 0.00 C ATOM 0 HA PRO A 4 -17.892 -10.110 -10.353 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -16.700 -12.615 -9.206 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.492 -10.970 -8.637 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.981 -12.813 -7.301 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -18.296 -11.092 -7.210 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -19.816 -13.204 -8.662 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -20.387 -11.682 -8.007 1.00 0.00 H new ATOM 62 N ARG A 5 -16.288 -11.475 -11.862 1.00 0.00 N ATOM 63 CA ARG A 5 -15.673 -12.060 -13.043 1.00 0.00 C ATOM 64 C ARG A 5 -15.205 -13.480 -12.747 1.00 0.00 C ATOM 65 O ARG A 5 -14.466 -13.707 -11.787 1.00 0.00 O ATOM 66 CB ARG A 5 -14.489 -11.208 -13.507 1.00 0.00 C ATOM 67 CG ARG A 5 -13.835 -11.725 -14.778 1.00 0.00 C ATOM 68 CD ARG A 5 -14.805 -11.683 -15.941 1.00 0.00 C ATOM 69 NE ARG A 5 -14.359 -12.502 -17.059 1.00 0.00 N ATOM 70 CZ ARG A 5 -15.046 -12.641 -18.192 1.00 0.00 C ATOM 71 NH1 ARG A 5 -16.202 -12.006 -18.350 1.00 0.00 N ATOM 72 NH2 ARG A 5 -14.568 -13.407 -19.163 1.00 0.00 N ATOM 0 H ARG A 5 -15.726 -10.757 -11.404 1.00 0.00 H new ATOM 0 HA ARG A 5 -16.417 -12.091 -13.839 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.829 -10.186 -13.672 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.744 -11.172 -12.713 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.956 -11.123 -15.010 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.490 -12.747 -14.624 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.784 -12.028 -15.608 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.926 -10.652 -16.274 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.471 -12.997 -16.970 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.564 -11.412 -17.604 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.728 -12.112 -19.217 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.677 -13.888 -19.041 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.092 -13.515 -20.032 1.00 0.00 H new ATOM 86 N ALA A 6 -15.639 -14.428 -13.569 1.00 0.00 N ATOM 87 CA ALA A 6 -15.257 -15.822 -13.392 1.00 0.00 C ATOM 88 C ALA A 6 -13.924 -16.112 -14.070 1.00 0.00 C ATOM 89 O ALA A 6 -13.834 -16.113 -15.298 1.00 0.00 O ATOM 90 CB ALA A 6 -16.331 -16.738 -13.950 1.00 0.00 C ATOM 0 H ALA A 6 -16.255 -14.256 -14.364 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.149 -16.009 -12.324 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.032 -17.777 -13.811 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.270 -16.558 -13.427 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.463 -16.538 -15.013 1.00 0.00 H new ATOM 96 N PRO A 7 -12.869 -16.378 -13.283 1.00 0.00 N ATOM 97 CA PRO A 7 -11.545 -16.687 -13.814 1.00 0.00 C ATOM 98 C PRO A 7 -11.438 -18.164 -14.177 1.00 0.00 C ATOM 99 O PRO A 7 -10.604 -18.898 -13.644 1.00 0.00 O ATOM 100 CB PRO A 7 -10.617 -16.332 -12.654 1.00 0.00 C ATOM 101 CG PRO A 7 -11.436 -16.521 -11.415 1.00 0.00 C ATOM 102 CD PRO A 7 -12.891 -16.416 -11.810 1.00 0.00 C ATOM 0 HA PRO A 7 -11.308 -16.145 -14.729 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.737 -16.975 -12.645 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.261 -15.305 -12.736 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.230 -17.492 -10.964 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.185 -15.765 -10.671 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.465 -17.267 -11.443 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.351 -15.519 -11.396 1.00 0.00 H new ATOM 110 N ARG A 8 -12.333 -18.589 -15.057 1.00 0.00 N ATOM 111 CA ARG A 8 -12.421 -19.971 -15.483 1.00 0.00 C ATOM 112 C ARG A 8 -11.538 -20.303 -16.663 1.00 0.00 C ATOM 113 O ARG A 8 -11.992 -20.722 -17.731 1.00 0.00 O ATOM 114 CB ARG A 8 -13.852 -20.307 -15.779 1.00 0.00 C ATOM 115 CG ARG A 8 -14.555 -19.327 -16.708 1.00 0.00 C ATOM 116 CD ARG A 8 -16.016 -19.692 -16.884 1.00 0.00 C ATOM 117 NE ARG A 8 -16.714 -18.760 -17.769 1.00 0.00 N ATOM 118 CZ ARG A 8 -18.031 -18.788 -17.989 1.00 0.00 C ATOM 119 NH1 ARG A 8 -18.788 -19.669 -17.345 1.00 0.00 N ATOM 120 NH2 ARG A 8 -18.592 -17.917 -18.831 1.00 0.00 N ATOM 0 H ARG A 8 -13.021 -17.978 -15.496 1.00 0.00 H new ATOM 0 HA ARG A 8 -12.050 -20.583 -14.661 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.893 -21.302 -16.223 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -14.402 -20.354 -14.839 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.475 -18.318 -16.304 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -14.059 -19.322 -17.679 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -16.091 -20.701 -17.290 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -16.506 -19.703 -15.911 1.00 0.00 H new ATOM 0 HE ARG A 8 -16.163 -18.047 -18.246 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -18.363 -20.321 -16.685 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -19.794 -19.694 -17.510 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -18.014 -17.226 -19.310 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -19.598 -17.943 -18.996 1.00 0.00 H new ATOM 134 N ASP A 9 -10.277 -20.155 -16.427 1.00 0.00 N ATOM 135 CA ASP A 9 -9.265 -20.467 -17.415 1.00 0.00 C ATOM 136 C ASP A 9 -8.801 -21.906 -17.220 1.00 0.00 C ATOM 137 O ASP A 9 -9.006 -22.763 -18.078 1.00 0.00 O ATOM 138 CB ASP A 9 -8.101 -19.469 -17.337 1.00 0.00 C ATOM 139 CG ASP A 9 -7.439 -19.368 -15.972 1.00 0.00 C ATOM 140 OD1 ASP A 9 -8.034 -19.805 -14.968 1.00 0.00 O ATOM 141 OD2 ASP A 9 -6.325 -18.821 -15.903 1.00 0.00 O ATOM 0 H ASP A 9 -9.904 -19.813 -15.541 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.688 -20.376 -18.416 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.347 -19.754 -18.071 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.467 -18.483 -17.622 1.00 0.00 H new ATOM 146 N GLY A 10 -8.241 -22.169 -16.060 1.00 0.00 N ATOM 147 CA GLY A 10 -7.815 -23.498 -15.695 1.00 0.00 C ATOM 148 C GLY A 10 -8.446 -23.847 -14.376 1.00 0.00 C ATOM 149 O GLY A 10 -7.950 -24.678 -13.619 1.00 0.00 O ATOM 0 H GLY A 10 -8.069 -21.464 -15.343 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.111 -24.216 -16.460 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.728 -23.542 -15.620 1.00 0.00 H new ATOM 153 N GLN A 11 -9.549 -23.154 -14.108 1.00 0.00 N ATOM 154 CA GLN A 11 -10.302 -23.293 -12.894 1.00 0.00 C ATOM 155 C GLN A 11 -11.783 -23.186 -13.213 1.00 0.00 C ATOM 156 O GLN A 11 -12.308 -22.095 -13.421 1.00 0.00 O ATOM 157 CB GLN A 11 -9.916 -22.185 -11.922 1.00 0.00 C ATOM 158 CG GLN A 11 -8.488 -22.268 -11.403 1.00 0.00 C ATOM 159 CD GLN A 11 -8.057 -21.010 -10.669 1.00 0.00 C ATOM 160 OE1 GLN A 11 -8.921 -20.000 -10.656 1.00 0.00 O flip ATOM 161 NE2 GLN A 11 -6.952 -20.941 -10.130 1.00 0.00 N flip ATOM 0 H GLN A 11 -9.942 -22.468 -14.752 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.089 -24.261 -12.442 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.054 -21.223 -12.415 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.599 -22.210 -11.073 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.398 -23.123 -10.733 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.812 -22.446 -12.239 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.318 -21.739 -10.163 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.671 -20.086 -9.651 1.00 0.00 H new ATOM 170 N ALA A 12 -12.444 -24.319 -13.252 1.00 0.00 N ATOM 171 CA ALA A 12 -13.867 -24.380 -13.544 1.00 0.00 C ATOM 172 C ALA A 12 -14.673 -23.797 -12.392 1.00 0.00 C ATOM 173 O ALA A 12 -14.570 -24.278 -11.278 1.00 0.00 O ATOM 174 CB ALA A 12 -14.268 -25.827 -13.772 1.00 0.00 C ATOM 0 H ALA A 12 -12.015 -25.229 -13.083 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.072 -23.794 -14.440 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.334 -25.879 -13.991 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.705 -26.233 -14.612 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.053 -26.410 -12.876 1.00 0.00 H new ATOM 180 N TYR A 13 -15.474 -22.773 -12.645 1.00 0.00 N ATOM 181 CA TYR A 13 -16.268 -22.181 -11.574 1.00 0.00 C ATOM 182 C TYR A 13 -17.757 -22.490 -11.721 1.00 0.00 C ATOM 183 O TYR A 13 -18.370 -22.215 -12.751 1.00 0.00 O ATOM 184 CB TYR A 13 -16.028 -20.665 -11.445 1.00 0.00 C ATOM 185 CG TYR A 13 -14.804 -20.328 -10.622 1.00 0.00 C ATOM 186 CD1 TYR A 13 -13.560 -20.837 -10.943 1.00 0.00 C ATOM 187 CD2 TYR A 13 -14.902 -19.504 -9.519 1.00 0.00 C ATOM 188 CE1 TYR A 13 -12.448 -20.529 -10.184 1.00 0.00 C ATOM 189 CE2 TYR A 13 -13.803 -19.189 -8.753 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.576 -19.704 -9.088 1.00 0.00 C ATOM 191 OH TYR A 13 -11.472 -19.388 -8.331 1.00 0.00 O ATOM 0 H TYR A 13 -15.592 -22.341 -13.561 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.928 -22.647 -10.649 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -15.920 -20.234 -12.440 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.904 -20.202 -10.990 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.456 -21.485 -11.800 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -15.865 -19.096 -9.250 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.482 -20.933 -10.449 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.905 -18.541 -7.895 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.737 -18.796 -7.597 1.00 0.00 H new ATOM 201 N VAL A 14 -18.326 -23.064 -10.664 1.00 0.00 N ATOM 202 CA VAL A 14 -19.740 -23.414 -10.626 1.00 0.00 C ATOM 203 C VAL A 14 -20.524 -22.286 -9.953 1.00 0.00 C ATOM 204 O VAL A 14 -19.937 -21.336 -9.428 1.00 0.00 O ATOM 205 CB VAL A 14 -19.979 -24.761 -9.880 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.609 -24.651 -8.413 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.411 -25.249 -10.035 1.00 0.00 C ATOM 0 H VAL A 14 -17.819 -23.299 -9.811 1.00 0.00 H new ATOM 0 HA VAL A 14 -20.089 -23.544 -11.650 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.326 -25.500 -10.344 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.787 -25.607 -7.920 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.555 -24.387 -8.322 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -20.218 -23.880 -7.941 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.534 -26.191 -9.500 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -22.095 -24.506 -9.625 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -21.631 -25.401 -11.092 1.00 0.00 H new ATOM 217 N ARG A 15 -21.840 -22.393 -9.985 1.00 0.00 N ATOM 218 CA ARG A 15 -22.711 -21.380 -9.404 1.00 0.00 C ATOM 219 C ARG A 15 -23.045 -21.670 -7.942 1.00 0.00 C ATOM 220 O ARG A 15 -23.686 -22.673 -7.628 1.00 0.00 O ATOM 221 CB ARG A 15 -24.006 -21.288 -10.220 1.00 0.00 C ATOM 222 CG ARG A 15 -25.025 -20.293 -9.679 1.00 0.00 C ATOM 223 CD ARG A 15 -24.441 -18.894 -9.549 1.00 0.00 C ATOM 224 NE ARG A 15 -25.449 -17.927 -9.121 1.00 0.00 N ATOM 225 CZ ARG A 15 -25.173 -16.678 -8.758 1.00 0.00 C ATOM 226 NH1 ARG A 15 -23.916 -16.263 -8.684 1.00 0.00 N ATOM 227 NH2 ARG A 15 -26.159 -15.838 -8.462 1.00 0.00 N ATOM 0 H ARG A 15 -22.335 -23.177 -10.410 1.00 0.00 H new ATOM 0 HA ARG A 15 -22.176 -20.431 -9.434 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.756 -21.012 -11.244 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.467 -22.275 -10.259 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -25.891 -20.265 -10.341 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -25.379 -20.630 -8.705 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -23.621 -18.907 -8.831 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -24.022 -18.584 -10.506 1.00 0.00 H new ATOM 0 HE ARG A 15 -26.423 -18.228 -9.099 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -23.154 -16.903 -8.906 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -23.711 -15.304 -8.405 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -27.128 -16.151 -8.513 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -25.947 -14.880 -8.184 1.00 0.00 H new ATOM 241 N LYS A 16 -22.654 -20.753 -7.065 1.00 0.00 N ATOM 242 CA LYS A 16 -22.959 -20.864 -5.646 1.00 0.00 C ATOM 243 C LYS A 16 -23.802 -19.667 -5.269 1.00 0.00 C ATOM 244 O LYS A 16 -24.156 -18.884 -6.153 1.00 0.00 O ATOM 245 CB LYS A 16 -21.692 -20.932 -4.789 1.00 0.00 C ATOM 246 CG LYS A 16 -21.779 -21.980 -3.688 1.00 0.00 C ATOM 247 CD LYS A 16 -21.983 -23.374 -4.264 1.00 0.00 C ATOM 248 CE LYS A 16 -22.297 -24.389 -3.180 1.00 0.00 C ATOM 249 NZ LYS A 16 -23.564 -24.071 -2.462 1.00 0.00 N ATOM 0 H LYS A 16 -22.122 -19.920 -7.315 1.00 0.00 H new ATOM 0 HA LYS A 16 -23.499 -21.792 -5.459 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -20.838 -21.154 -5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -21.509 -19.955 -4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -20.866 -21.961 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -22.603 -21.738 -3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -22.797 -23.353 -4.989 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -21.085 -23.681 -4.801 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -22.372 -25.381 -3.624 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -21.475 -24.421 -2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -23.900 -24.917 -1.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -23.393 -23.307 -1.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -24.285 -23.767 -3.148 1.00 0.00 H new ATOM 263 N ASP A 17 -24.138 -19.505 -3.996 1.00 0.00 N ATOM 264 CA ASP A 17 -24.954 -18.368 -3.604 1.00 0.00 C ATOM 265 C ASP A 17 -24.230 -17.069 -3.818 1.00 0.00 C ATOM 266 O ASP A 17 -23.437 -16.604 -3.002 1.00 0.00 O ATOM 267 CB ASP A 17 -25.487 -18.448 -2.196 1.00 0.00 C ATOM 268 CG ASP A 17 -24.604 -19.214 -1.234 1.00 0.00 C ATOM 269 OD1 ASP A 17 -24.363 -20.418 -1.465 1.00 0.00 O ATOM 270 OD2 ASP A 17 -24.160 -18.619 -0.235 1.00 0.00 O ATOM 0 H ASP A 17 -23.866 -20.129 -3.236 1.00 0.00 H new ATOM 0 HA ASP A 17 -25.823 -18.405 -4.261 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -25.626 -17.436 -1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -26.471 -18.917 -2.219 1.00 0.00 H new ATOM 275 N GLY A 18 -24.548 -16.521 -4.960 1.00 0.00 N ATOM 276 CA GLY A 18 -23.990 -15.270 -5.433 1.00 0.00 C ATOM 277 C GLY A 18 -22.473 -15.295 -5.580 1.00 0.00 C ATOM 278 O GLY A 18 -21.851 -14.251 -5.760 1.00 0.00 O ATOM 0 H GLY A 18 -25.218 -16.937 -5.607 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -24.436 -15.024 -6.397 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -24.267 -14.474 -4.742 1.00 0.00 H new ATOM 282 N GLU A 19 -21.869 -16.480 -5.459 1.00 0.00 N ATOM 283 CA GLU A 19 -20.410 -16.605 -5.529 1.00 0.00 C ATOM 284 C GLU A 19 -19.933 -17.587 -6.601 1.00 0.00 C ATOM 285 O GLU A 19 -20.617 -18.565 -6.908 1.00 0.00 O ATOM 286 CB GLU A 19 -19.890 -17.085 -4.169 1.00 0.00 C ATOM 287 CG GLU A 19 -20.385 -16.267 -2.993 1.00 0.00 C ATOM 288 CD GLU A 19 -19.834 -14.860 -2.984 1.00 0.00 C ATOM 289 OE1 GLU A 19 -18.599 -14.707 -3.011 1.00 0.00 O ATOM 290 OE2 GLU A 19 -20.633 -13.906 -2.948 1.00 0.00 O ATOM 0 H GLU A 19 -22.363 -17.361 -5.313 1.00 0.00 H new ATOM 0 HA GLU A 19 -20.021 -15.622 -5.794 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -20.186 -18.124 -4.025 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.800 -17.063 -4.180 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -21.474 -16.226 -3.018 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -20.106 -16.767 -2.066 1.00 0.00 H new ATOM 297 N TRP A 20 -18.715 -17.363 -7.095 1.00 0.00 N ATOM 298 CA TRP A 20 -18.084 -18.269 -8.044 1.00 0.00 C ATOM 299 C TRP A 20 -17.153 -19.171 -7.272 1.00 0.00 C ATOM 300 O TRP A 20 -16.529 -18.750 -6.299 1.00 0.00 O ATOM 301 CB TRP A 20 -17.300 -17.525 -9.130 1.00 0.00 C ATOM 302 CG TRP A 20 -18.121 -16.997 -10.259 1.00 0.00 C ATOM 303 CD1 TRP A 20 -18.249 -15.697 -10.656 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.888 -17.775 -11.171 1.00 0.00 C ATOM 305 NE1 TRP A 20 -19.059 -15.627 -11.766 1.00 0.00 N ATOM 306 CE2 TRP A 20 -19.462 -16.893 -12.102 1.00 0.00 C ATOM 307 CE3 TRP A 20 -19.138 -19.134 -11.289 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -20.280 -17.337 -13.137 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.943 -19.577 -12.313 1.00 0.00 C ATOM 310 CH2 TRP A 20 -20.506 -18.682 -13.232 1.00 0.00 C ATOM 0 H TRP A 20 -18.145 -16.554 -6.849 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.861 -18.839 -8.552 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -16.770 -16.693 -8.667 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -16.544 -18.198 -9.535 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -17.784 -14.851 -10.172 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -19.317 -14.772 -12.259 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.707 -19.834 -10.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -20.720 -16.644 -13.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -20.144 -20.634 -12.410 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -21.129 -19.061 -14.029 1.00 0.00 H new ATOM 321 N VAL A 21 -17.118 -20.425 -7.670 1.00 0.00 N ATOM 322 CA VAL A 21 -16.328 -21.421 -6.971 1.00 0.00 C ATOM 323 C VAL A 21 -15.694 -22.431 -7.911 1.00 0.00 C ATOM 324 O VAL A 21 -16.322 -22.875 -8.860 1.00 0.00 O ATOM 325 CB VAL A 21 -17.256 -22.170 -6.020 1.00 0.00 C ATOM 326 CG1 VAL A 21 -17.052 -21.729 -4.582 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.698 -21.963 -6.447 1.00 0.00 C ATOM 0 H VAL A 21 -17.629 -20.782 -8.477 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.522 -20.906 -6.448 1.00 0.00 H new ATOM 0 HB VAL A 21 -17.016 -23.232 -6.069 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.729 -22.283 -3.932 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -16.022 -21.925 -4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -17.258 -20.662 -4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.360 -22.499 -5.766 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.936 -20.900 -6.422 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.835 -22.342 -7.460 1.00 0.00 H new ATOM 337 N LEU A 22 -14.465 -22.836 -7.616 1.00 0.00 N ATOM 338 CA LEU A 22 -13.789 -23.829 -8.420 1.00 0.00 C ATOM 339 C LEU A 22 -14.444 -25.176 -8.124 1.00 0.00 C ATOM 340 O LEU A 22 -14.697 -25.490 -6.966 1.00 0.00 O ATOM 341 CB LEU A 22 -12.304 -23.834 -8.071 1.00 0.00 C ATOM 342 CG LEU A 22 -11.349 -24.073 -9.244 1.00 0.00 C ATOM 343 CD1 LEU A 22 -9.967 -24.438 -8.755 1.00 0.00 C ATOM 344 CD2 LEU A 22 -11.868 -25.151 -10.165 1.00 0.00 C ATOM 0 H LEU A 22 -13.922 -22.489 -6.825 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.873 -23.613 -9.485 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.054 -22.878 -7.611 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.128 -24.604 -7.320 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.288 -23.140 -9.804 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.310 -24.602 -9.609 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.571 -23.627 -8.144 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.021 -25.349 -8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -11.167 -25.296 -10.987 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.975 -26.083 -9.610 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.838 -24.853 -10.564 1.00 0.00 H new ATOM 356 N LEU A 23 -14.785 -25.939 -9.156 1.00 0.00 N ATOM 357 CA LEU A 23 -15.481 -27.191 -8.935 1.00 0.00 C ATOM 358 C LEU A 23 -14.718 -28.404 -9.442 1.00 0.00 C ATOM 359 O LEU A 23 -14.928 -29.505 -8.953 1.00 0.00 O ATOM 360 CB LEU A 23 -16.832 -27.118 -9.629 1.00 0.00 C ATOM 361 CG LEU A 23 -16.820 -27.526 -11.097 1.00 0.00 C ATOM 362 CD1 LEU A 23 -17.208 -28.982 -11.251 1.00 0.00 C ATOM 363 CD2 LEU A 23 -17.728 -26.629 -11.917 1.00 0.00 C ATOM 0 H LEU A 23 -14.594 -25.716 -10.133 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.588 -27.321 -7.858 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.534 -27.758 -9.094 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.209 -26.098 -9.553 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.805 -27.406 -11.475 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -17.193 -29.253 -12.307 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -16.500 -29.607 -10.706 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.210 -29.136 -10.851 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -17.702 -26.941 -12.961 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -18.749 -26.704 -11.542 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -17.387 -25.597 -11.838 1.00 0.00 H new ATOM 375 N SER A 24 -13.886 -28.200 -10.456 1.00 0.00 N ATOM 376 CA SER A 24 -13.113 -29.288 -11.084 1.00 0.00 C ATOM 377 C SER A 24 -12.574 -30.274 -10.063 1.00 0.00 C ATOM 378 O SER A 24 -12.729 -31.490 -10.190 1.00 0.00 O ATOM 379 CB SER A 24 -11.932 -28.717 -11.860 1.00 0.00 C ATOM 380 OG SER A 24 -11.149 -27.871 -11.036 1.00 0.00 O ATOM 0 H SER A 24 -13.722 -27.283 -10.872 1.00 0.00 H new ATOM 0 HA SER A 24 -13.798 -29.812 -11.750 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.316 -29.530 -12.243 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.294 -28.158 -12.723 1.00 0.00 H new ATOM 0 HG SER A 24 -10.396 -27.517 -11.553 1.00 0.00 H new ATOM 386 N THR A 25 -11.914 -29.716 -9.076 1.00 0.00 N ATOM 387 CA THR A 25 -11.292 -30.477 -8.010 1.00 0.00 C ATOM 388 C THR A 25 -12.274 -31.411 -7.300 1.00 0.00 C ATOM 389 O THR A 25 -11.916 -32.507 -6.872 1.00 0.00 O ATOM 390 CB THR A 25 -10.673 -29.500 -7.017 1.00 0.00 C ATOM 391 OG1 THR A 25 -9.933 -30.184 -6.023 1.00 0.00 O ATOM 392 CG2 THR A 25 -11.681 -28.609 -6.322 1.00 0.00 C ATOM 0 H THR A 25 -11.790 -28.708 -8.986 1.00 0.00 H new ATOM 0 HA THR A 25 -10.526 -31.117 -8.448 1.00 0.00 H new ATOM 0 HB THR A 25 -10.023 -28.866 -7.620 1.00 0.00 H new ATOM 0 HG1 THR A 25 -9.545 -29.535 -5.399 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.163 -27.943 -5.632 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.217 -28.017 -7.064 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.390 -29.225 -5.768 1.00 0.00 H new ATOM 400 N PHE A 26 -13.500 -30.950 -7.169 1.00 0.00 N ATOM 401 CA PHE A 26 -14.570 -31.705 -6.500 1.00 0.00 C ATOM 402 C PHE A 26 -14.854 -33.040 -7.193 1.00 0.00 C ATOM 403 O PHE A 26 -15.310 -33.988 -6.555 1.00 0.00 O ATOM 404 CB PHE A 26 -15.865 -30.884 -6.472 1.00 0.00 C ATOM 405 CG PHE A 26 -15.759 -29.557 -5.778 1.00 0.00 C ATOM 406 CD1 PHE A 26 -14.704 -29.274 -4.929 1.00 0.00 C ATOM 407 CD2 PHE A 26 -16.734 -28.594 -5.967 1.00 0.00 C ATOM 408 CE1 PHE A 26 -14.621 -28.057 -4.290 1.00 0.00 C ATOM 409 CE2 PHE A 26 -16.657 -27.375 -5.330 1.00 0.00 C ATOM 410 CZ PHE A 26 -15.600 -27.106 -4.487 1.00 0.00 C ATOM 0 H PHE A 26 -13.796 -30.039 -7.520 1.00 0.00 H new ATOM 0 HA PHE A 26 -14.225 -31.906 -5.486 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -16.193 -30.716 -7.498 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -16.640 -31.473 -5.982 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -13.937 -30.016 -4.765 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -17.567 -28.801 -6.623 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.789 -27.847 -3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -17.423 -26.631 -5.491 1.00 0.00 H new ATOM 0 HZ PHE A 26 -15.539 -26.153 -3.982 1.00 0.00 H new ATOM 420 N LEU A 27 -14.599 -33.108 -8.497 1.00 0.00 N ATOM 421 CA LEU A 27 -14.845 -34.326 -9.258 1.00 0.00 C ATOM 422 C LEU A 27 -13.561 -35.126 -9.418 1.00 0.00 C ATOM 423 O LEU A 27 -13.453 -36.204 -8.805 1.00 0.00 O ATOM 424 CB LEU A 27 -15.425 -33.995 -10.636 1.00 0.00 C ATOM 425 CG LEU A 27 -15.918 -35.204 -11.433 1.00 0.00 C ATOM 426 CD1 LEU A 27 -17.125 -35.837 -10.761 1.00 0.00 C ATOM 427 CD2 LEU A 27 -16.249 -34.813 -12.865 1.00 0.00 C ATOM 428 OXT LEU A 27 -12.671 -34.673 -10.161 1.00 0.00 O ATOM 0 H LEU A 27 -14.223 -32.335 -9.046 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.569 -34.927 -8.707 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.255 -33.300 -10.508 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.664 -33.479 -11.220 1.00 0.00 H new ATOM 0 HG LEU A 27 -15.114 -35.940 -11.458 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.458 -36.695 -11.345 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.853 -36.165 -9.758 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -17.931 -35.106 -10.697 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -16.597 -35.690 -13.410 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.030 -34.053 -12.863 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.357 -34.415 -13.349 1.00 0.00 H new