USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 218 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 Single : A 1 GLY N :NH3+ -141:sc= 0.0408 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.62) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.66 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.582 -11.725 -10.031 1.00 0.00 N ATOM 2 CA GLY A 1 -26.091 -10.548 -10.784 1.00 0.00 C ATOM 3 C GLY A 1 -24.664 -10.726 -11.252 1.00 0.00 C ATOM 4 O GLY A 1 -24.212 -11.851 -11.479 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.574 -11.909 -10.283 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.004 -12.556 -10.270 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.513 -11.538 -9.010 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.736 -10.375 -11.646 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -26.157 -9.661 -10.153 1.00 0.00 H new ATOM 8 N TYR A 2 -23.948 -9.621 -11.404 1.00 0.00 N ATOM 9 CA TYR A 2 -22.566 -9.667 -11.852 1.00 0.00 C ATOM 10 C TYR A 2 -21.631 -9.953 -10.687 1.00 0.00 C ATOM 11 O TYR A 2 -21.456 -9.118 -9.797 1.00 0.00 O ATOM 12 CB TYR A 2 -22.179 -8.348 -12.537 1.00 0.00 C ATOM 13 CG TYR A 2 -20.729 -8.282 -12.987 1.00 0.00 C ATOM 14 CD1 TYR A 2 -19.716 -7.940 -12.099 1.00 0.00 C ATOM 15 CD2 TYR A 2 -20.372 -8.581 -14.296 1.00 0.00 C ATOM 16 CE1 TYR A 2 -18.396 -7.892 -12.500 1.00 0.00 C ATOM 17 CE2 TYR A 2 -19.052 -8.535 -14.704 1.00 0.00 C ATOM 18 CZ TYR A 2 -18.070 -8.192 -13.802 1.00 0.00 C ATOM 19 OH TYR A 2 -16.755 -8.148 -14.205 1.00 0.00 O ATOM 0 H TYR A 2 -24.303 -8.682 -11.223 1.00 0.00 H new ATOM 0 HA TYR A 2 -22.469 -10.476 -12.576 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -22.824 -8.199 -13.403 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -22.372 -7.524 -11.850 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -19.967 -7.707 -11.075 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -21.138 -8.854 -15.006 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -17.624 -7.620 -11.795 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -18.792 -8.767 -15.726 1.00 0.00 H new ATOM 0 HH TYR A 2 -16.695 -8.388 -15.153 1.00 0.00 H new ATOM 29 N ILE A 3 -21.014 -11.124 -10.711 1.00 0.00 N ATOM 30 CA ILE A 3 -20.070 -11.510 -9.678 1.00 0.00 C ATOM 31 C ILE A 3 -18.659 -11.303 -10.239 1.00 0.00 C ATOM 32 O ILE A 3 -18.429 -11.504 -11.433 1.00 0.00 O ATOM 33 CB ILE A 3 -20.306 -12.964 -9.220 1.00 0.00 C ATOM 34 CG1 ILE A 3 -21.785 -13.324 -9.377 1.00 0.00 C ATOM 35 CG2 ILE A 3 -19.882 -13.159 -7.771 1.00 0.00 C ATOM 36 CD1 ILE A 3 -22.168 -14.633 -8.720 1.00 0.00 C ATOM 0 H ILE A 3 -21.152 -11.825 -11.439 1.00 0.00 H new ATOM 0 HA ILE A 3 -20.204 -10.893 -8.789 1.00 0.00 H new ATOM 0 HB ILE A 3 -19.700 -13.620 -9.845 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -22.391 -12.524 -8.952 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -22.026 -13.377 -10.439 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -20.060 -14.193 -7.476 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -18.821 -12.930 -7.668 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -20.461 -12.494 -7.130 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -23.231 -14.820 -8.874 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -21.589 -15.444 -9.161 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -21.960 -14.578 -7.651 1.00 0.00 H new ATOM 48 N PRO A 4 -17.727 -10.799 -9.418 1.00 0.00 N ATOM 49 CA PRO A 4 -16.372 -10.446 -9.870 1.00 0.00 C ATOM 50 C PRO A 4 -15.318 -11.555 -9.903 1.00 0.00 C ATOM 51 O PRO A 4 -14.480 -11.571 -10.804 1.00 0.00 O ATOM 52 CB PRO A 4 -15.963 -9.388 -8.853 1.00 0.00 C ATOM 53 CG PRO A 4 -16.699 -9.724 -7.598 1.00 0.00 C ATOM 54 CD PRO A 4 -17.963 -10.430 -8.012 1.00 0.00 C ATOM 0 HA PRO A 4 -16.412 -10.149 -10.918 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -14.885 -9.399 -8.689 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.222 -8.389 -9.203 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -16.094 -10.361 -6.953 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.928 -8.822 -7.031 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -18.148 -11.309 -7.395 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -18.833 -9.781 -7.911 1.00 0.00 H new ATOM 62 N ARG A 5 -15.294 -12.423 -8.909 1.00 0.00 N ATOM 63 CA ARG A 5 -14.259 -13.448 -8.845 1.00 0.00 C ATOM 64 C ARG A 5 -14.564 -14.666 -9.724 1.00 0.00 C ATOM 65 O ARG A 5 -14.373 -15.807 -9.299 1.00 0.00 O ATOM 66 CB ARG A 5 -14.052 -13.864 -7.386 1.00 0.00 C ATOM 67 CG ARG A 5 -12.644 -14.359 -7.084 1.00 0.00 C ATOM 68 CD ARG A 5 -11.598 -13.288 -7.387 1.00 0.00 C ATOM 69 NE ARG A 5 -11.884 -12.029 -6.695 1.00 0.00 N ATOM 70 CZ ARG A 5 -11.218 -10.896 -6.923 1.00 0.00 C ATOM 71 NH1 ARG A 5 -10.250 -10.866 -7.828 1.00 0.00 N ATOM 72 NH2 ARG A 5 -11.519 -9.790 -6.259 1.00 0.00 N ATOM 0 H ARG A 5 -15.967 -12.443 -8.143 1.00 0.00 H new ATOM 0 HA ARG A 5 -13.341 -13.017 -9.243 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.275 -13.015 -6.740 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.765 -14.650 -7.137 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.576 -14.649 -6.036 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.436 -15.250 -7.676 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.613 -13.649 -7.090 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.562 -13.111 -8.462 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.632 -12.018 -6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.014 -11.710 -8.351 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.741 -9.999 -8.002 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.267 -9.799 -5.565 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.003 -8.929 -6.441 1.00 0.00 H new ATOM 86 N ALA A 6 -15.027 -14.429 -10.950 1.00 0.00 N ATOM 87 CA ALA A 6 -15.331 -15.527 -11.868 1.00 0.00 C ATOM 88 C ALA A 6 -14.282 -15.703 -12.967 1.00 0.00 C ATOM 89 O ALA A 6 -14.418 -15.113 -14.040 1.00 0.00 O ATOM 90 CB ALA A 6 -16.683 -15.326 -12.514 1.00 0.00 C ATOM 0 H ALA A 6 -15.199 -13.498 -11.329 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.330 -16.431 -11.258 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.889 -16.154 -13.193 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.453 -15.289 -11.743 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.684 -14.390 -13.073 1.00 0.00 H new ATOM 96 N PRO A 7 -13.253 -16.540 -12.760 1.00 0.00 N ATOM 97 CA PRO A 7 -12.248 -16.790 -13.780 1.00 0.00 C ATOM 98 C PRO A 7 -12.689 -17.909 -14.725 1.00 0.00 C ATOM 99 O PRO A 7 -13.312 -18.884 -14.306 1.00 0.00 O ATOM 100 CB PRO A 7 -11.036 -17.204 -12.963 1.00 0.00 C ATOM 101 CG PRO A 7 -11.599 -17.888 -11.769 1.00 0.00 C ATOM 102 CD PRO A 7 -12.994 -17.340 -11.552 1.00 0.00 C ATOM 0 HA PRO A 7 -12.060 -15.930 -14.423 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.385 -17.870 -13.530 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.437 -16.339 -12.678 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.630 -18.967 -11.923 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.975 -17.708 -10.893 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.725 -18.141 -11.439 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.048 -16.730 -10.650 1.00 0.00 H new ATOM 110 N ARG A 8 -12.400 -17.741 -15.999 1.00 0.00 N ATOM 111 CA ARG A 8 -12.796 -18.703 -17.019 1.00 0.00 C ATOM 112 C ARG A 8 -11.600 -19.352 -17.668 1.00 0.00 C ATOM 113 O ARG A 8 -11.630 -19.783 -18.826 1.00 0.00 O ATOM 114 CB ARG A 8 -13.587 -17.965 -18.058 1.00 0.00 C ATOM 115 CG ARG A 8 -12.798 -16.866 -18.756 1.00 0.00 C ATOM 116 CD ARG A 8 -13.563 -16.267 -19.923 1.00 0.00 C ATOM 117 NE ARG A 8 -12.865 -15.108 -20.482 1.00 0.00 N ATOM 118 CZ ARG A 8 -13.228 -14.484 -21.601 1.00 0.00 C ATOM 119 NH1 ARG A 8 -14.230 -14.958 -22.329 1.00 0.00 N ATOM 120 NH2 ARG A 8 -12.587 -13.383 -21.991 1.00 0.00 N ATOM 0 H ARG A 8 -11.886 -16.938 -16.361 1.00 0.00 H new ATOM 0 HA ARG A 8 -13.385 -19.494 -16.555 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.943 -18.675 -18.804 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -14.468 -17.527 -17.589 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.558 -16.081 -18.039 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.851 -17.271 -19.113 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.696 -17.022 -20.698 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -14.558 -15.970 -19.593 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.048 -14.756 -19.982 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.722 -15.800 -22.032 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.508 -14.480 -23.186 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.816 -13.016 -21.432 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.867 -12.907 -22.848 1.00 0.00 H new ATOM 134 N ASP A 9 -10.552 -19.374 -16.917 1.00 0.00 N ATOM 135 CA ASP A 9 -9.283 -19.917 -17.385 1.00 0.00 C ATOM 136 C ASP A 9 -9.098 -21.395 -17.050 1.00 0.00 C ATOM 137 O ASP A 9 -8.135 -21.789 -16.391 1.00 0.00 O ATOM 138 CB ASP A 9 -8.114 -19.069 -16.863 1.00 0.00 C ATOM 139 CG ASP A 9 -8.001 -19.026 -15.355 1.00 0.00 C ATOM 140 OD1 ASP A 9 -8.983 -18.639 -14.697 1.00 0.00 O ATOM 141 OD2 ASP A 9 -6.912 -19.341 -14.833 1.00 0.00 O ATOM 0 H ASP A 9 -10.531 -19.021 -15.960 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.298 -19.863 -18.474 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.184 -19.461 -17.274 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.224 -18.051 -17.237 1.00 0.00 H new ATOM 146 N GLY A 10 -10.013 -22.216 -17.551 1.00 0.00 N ATOM 147 CA GLY A 10 -9.926 -23.649 -17.327 1.00 0.00 C ATOM 148 C GLY A 10 -10.363 -24.040 -15.935 1.00 0.00 C ATOM 149 O GLY A 10 -10.095 -25.154 -15.480 1.00 0.00 O ATOM 0 H GLY A 10 -10.813 -21.917 -18.108 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.546 -24.167 -18.059 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.900 -23.978 -17.489 1.00 0.00 H new ATOM 153 N GLN A 11 -11.056 -23.127 -15.267 1.00 0.00 N ATOM 154 CA GLN A 11 -11.553 -23.352 -13.936 1.00 0.00 C ATOM 155 C GLN A 11 -13.047 -23.144 -13.947 1.00 0.00 C ATOM 156 O GLN A 11 -13.550 -22.030 -14.083 1.00 0.00 O ATOM 157 CB GLN A 11 -10.884 -22.427 -12.917 1.00 0.00 C ATOM 158 CG GLN A 11 -9.605 -22.987 -12.309 1.00 0.00 C ATOM 159 CD GLN A 11 -8.381 -22.785 -13.177 1.00 0.00 C ATOM 160 OE1 GLN A 11 -8.093 -23.587 -14.064 1.00 0.00 O ATOM 161 NE2 GLN A 11 -7.664 -21.701 -12.940 1.00 0.00 N ATOM 0 H GLN A 11 -11.285 -22.208 -15.645 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.317 -24.372 -13.633 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.657 -21.477 -13.400 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -11.592 -22.216 -12.115 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -9.436 -22.515 -11.341 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.737 -24.053 -12.124 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.938 -21.061 -12.194 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.837 -21.504 -13.503 1.00 0.00 H new ATOM 170 N ALA A 12 -13.726 -24.249 -13.834 1.00 0.00 N ATOM 171 CA ALA A 12 -15.177 -24.295 -13.850 1.00 0.00 C ATOM 172 C ALA A 12 -15.757 -23.790 -12.544 1.00 0.00 C ATOM 173 O ALA A 12 -15.730 -24.500 -11.541 1.00 0.00 O ATOM 174 CB ALA A 12 -15.623 -25.722 -14.094 1.00 0.00 C ATOM 0 H ALA A 12 -13.288 -25.164 -13.726 1.00 0.00 H new ATOM 0 HA ALA A 12 -15.539 -23.647 -14.649 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -16.712 -25.766 -14.108 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -15.234 -26.066 -15.052 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -15.244 -26.363 -13.298 1.00 0.00 H new ATOM 180 N TYR A 13 -16.281 -22.572 -12.548 1.00 0.00 N ATOM 181 CA TYR A 13 -16.856 -22.011 -11.335 1.00 0.00 C ATOM 182 C TYR A 13 -18.361 -22.205 -11.273 1.00 0.00 C ATOM 183 O TYR A 13 -19.106 -21.705 -12.115 1.00 0.00 O ATOM 184 CB TYR A 13 -16.486 -20.532 -11.169 1.00 0.00 C ATOM 185 CG TYR A 13 -15.122 -20.350 -10.554 1.00 0.00 C ATOM 186 CD1 TYR A 13 -14.013 -21.022 -11.043 1.00 0.00 C ATOM 187 CD2 TYR A 13 -14.949 -19.520 -9.463 1.00 0.00 C ATOM 188 CE1 TYR A 13 -12.777 -20.877 -10.451 1.00 0.00 C ATOM 189 CE2 TYR A 13 -13.722 -19.363 -8.868 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.635 -20.045 -9.364 1.00 0.00 C ATOM 191 OH TYR A 13 -11.405 -19.901 -8.770 1.00 0.00 O ATOM 0 H TYR A 13 -16.320 -21.962 -13.365 1.00 0.00 H new ATOM 0 HA TYR A 13 -16.423 -22.561 -10.500 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -16.512 -20.042 -12.142 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -17.232 -20.041 -10.545 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -14.119 -21.669 -11.901 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -15.799 -18.982 -9.069 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.924 -21.414 -10.838 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.611 -18.708 -8.016 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.476 -19.278 -8.017 1.00 0.00 H new ATOM 201 N VAL A 14 -18.792 -22.928 -10.247 1.00 0.00 N ATOM 202 CA VAL A 14 -20.198 -23.192 -10.015 1.00 0.00 C ATOM 203 C VAL A 14 -20.798 -22.016 -9.262 1.00 0.00 C ATOM 204 O VAL A 14 -20.072 -21.196 -8.692 1.00 0.00 O ATOM 205 CB VAL A 14 -20.414 -24.517 -9.236 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.676 -24.499 -7.911 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.894 -24.825 -9.019 1.00 0.00 C ATOM 0 H VAL A 14 -18.172 -23.347 -9.554 1.00 0.00 H new ATOM 0 HA VAL A 14 -20.699 -23.309 -10.976 1.00 0.00 H new ATOM 0 HB VAL A 14 -20.001 -25.315 -9.853 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.846 -25.440 -7.387 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.609 -24.371 -8.091 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -20.043 -23.673 -7.301 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.994 -25.761 -8.470 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -22.354 -24.018 -8.448 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -22.392 -24.915 -9.984 1.00 0.00 H new ATOM 217 N ARG A 15 -22.109 -21.929 -9.281 1.00 0.00 N ATOM 218 CA ARG A 15 -22.806 -20.833 -8.626 1.00 0.00 C ATOM 219 C ARG A 15 -23.076 -21.086 -7.148 1.00 0.00 C ATOM 220 O ARG A 15 -23.618 -22.122 -6.755 1.00 0.00 O ATOM 221 CB ARG A 15 -24.127 -20.526 -9.331 1.00 0.00 C ATOM 222 CG ARG A 15 -23.963 -20.098 -10.777 1.00 0.00 C ATOM 223 CD ARG A 15 -25.297 -19.677 -11.372 1.00 0.00 C ATOM 224 NE ARG A 15 -25.837 -18.478 -10.725 1.00 0.00 N ATOM 225 CZ ARG A 15 -25.449 -17.237 -11.016 1.00 0.00 C ATOM 226 NH1 ARG A 15 -24.548 -17.025 -11.966 1.00 0.00 N ATOM 227 NH2 ARG A 15 -25.971 -16.207 -10.369 1.00 0.00 N ATOM 0 H ARG A 15 -22.720 -22.603 -9.743 1.00 0.00 H new ATOM 0 HA ARG A 15 -22.136 -19.976 -8.696 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.763 -21.411 -9.293 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.645 -19.738 -8.785 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -23.256 -19.271 -10.838 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -23.544 -20.919 -11.358 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -25.174 -19.488 -12.438 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -26.011 -20.494 -11.273 1.00 0.00 H new ATOM 0 HE ARG A 15 -26.553 -18.601 -10.009 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -24.150 -17.813 -12.476 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -24.253 -16.074 -12.186 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -26.673 -16.362 -9.645 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -25.672 -15.258 -10.594 1.00 0.00 H new ATOM 241 N LYS A 16 -22.740 -20.078 -6.358 1.00 0.00 N ATOM 242 CA LYS A 16 -22.971 -20.065 -4.920 1.00 0.00 C ATOM 243 C LYS A 16 -23.683 -18.774 -4.611 1.00 0.00 C ATOM 244 O LYS A 16 -23.828 -17.939 -5.503 1.00 0.00 O ATOM 245 CB LYS A 16 -21.659 -20.142 -4.132 1.00 0.00 C ATOM 246 CG LYS A 16 -21.100 -21.543 -3.989 1.00 0.00 C ATOM 247 CD LYS A 16 -21.867 -22.358 -2.961 1.00 0.00 C ATOM 248 CE LYS A 16 -21.239 -23.732 -2.774 1.00 0.00 C ATOM 249 NZ LYS A 16 -21.807 -24.467 -1.608 1.00 0.00 N ATOM 0 H LYS A 16 -22.291 -19.230 -6.704 1.00 0.00 H new ATOM 0 HA LYS A 16 -23.561 -20.934 -4.628 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -20.916 -19.515 -4.624 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -21.820 -19.724 -3.138 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -21.137 -22.049 -4.954 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -20.051 -21.487 -3.698 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -21.881 -21.828 -2.009 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -22.904 -22.468 -3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -21.388 -24.322 -3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -20.163 -23.621 -2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -21.346 -25.396 -1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -21.643 -23.920 -0.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -22.829 -24.599 -1.746 1.00 0.00 H new ATOM 263 N ASP A 17 -24.120 -18.580 -3.380 1.00 0.00 N ATOM 264 CA ASP A 17 -24.785 -17.338 -3.062 1.00 0.00 C ATOM 265 C ASP A 17 -23.787 -16.212 -3.061 1.00 0.00 C ATOM 266 O ASP A 17 -23.034 -15.994 -2.108 1.00 0.00 O ATOM 267 CB ASP A 17 -25.581 -17.326 -1.767 1.00 0.00 C ATOM 268 CG ASP A 17 -25.378 -18.506 -0.816 1.00 0.00 C ATOM 269 OD1 ASP A 17 -24.482 -19.346 -1.035 1.00 0.00 O ATOM 270 OD2 ASP A 17 -26.136 -18.584 0.170 1.00 0.00 O ATOM 0 H ASP A 17 -24.030 -19.243 -2.610 1.00 0.00 H new ATOM 0 HA ASP A 17 -25.530 -17.209 -3.847 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -25.337 -16.411 -1.228 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -26.640 -17.274 -2.021 1.00 0.00 H new ATOM 275 N GLY A 18 -23.809 -15.525 -4.170 1.00 0.00 N ATOM 276 CA GLY A 18 -22.934 -14.401 -4.422 1.00 0.00 C ATOM 277 C GLY A 18 -21.463 -14.781 -4.528 1.00 0.00 C ATOM 278 O GLY A 18 -20.592 -13.907 -4.520 1.00 0.00 O ATOM 0 H GLY A 18 -24.445 -15.730 -4.941 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -23.241 -13.913 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -23.055 -13.671 -3.621 1.00 0.00 H new ATOM 282 N GLU A 19 -21.171 -16.078 -4.603 1.00 0.00 N ATOM 283 CA GLU A 19 -19.790 -16.541 -4.675 1.00 0.00 C ATOM 284 C GLU A 19 -19.507 -17.436 -5.877 1.00 0.00 C ATOM 285 O GLU A 19 -20.346 -18.237 -6.284 1.00 0.00 O ATOM 286 CB GLU A 19 -19.447 -17.302 -3.391 1.00 0.00 C ATOM 287 CG GLU A 19 -19.349 -16.416 -2.168 1.00 0.00 C ATOM 288 CD GLU A 19 -18.029 -15.680 -2.100 1.00 0.00 C ATOM 289 OE1 GLU A 19 -17.666 -15.009 -3.086 1.00 0.00 O ATOM 290 OE2 GLU A 19 -17.346 -15.782 -1.066 1.00 0.00 O ATOM 0 H GLU A 19 -21.869 -16.822 -4.615 1.00 0.00 H new ATOM 0 HA GLU A 19 -19.168 -15.654 -4.790 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -20.206 -18.064 -3.217 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.499 -17.822 -3.529 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -20.166 -15.694 -2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -19.471 -17.023 -1.271 1.00 0.00 H new ATOM 297 N TRP A 20 -18.282 -17.345 -6.383 1.00 0.00 N ATOM 298 CA TRP A 20 -17.830 -18.198 -7.471 1.00 0.00 C ATOM 299 C TRP A 20 -16.846 -19.185 -6.898 1.00 0.00 C ATOM 300 O TRP A 20 -16.040 -18.849 -6.026 1.00 0.00 O ATOM 301 CB TRP A 20 -17.202 -17.398 -8.615 1.00 0.00 C ATOM 302 CG TRP A 20 -18.198 -16.759 -9.529 1.00 0.00 C ATOM 303 CD1 TRP A 20 -18.359 -15.428 -9.793 1.00 0.00 C ATOM 304 CD2 TRP A 20 -19.172 -17.444 -10.308 1.00 0.00 C ATOM 305 NE1 TRP A 20 -19.366 -15.262 -10.717 1.00 0.00 N ATOM 306 CE2 TRP A 20 -19.884 -16.482 -11.038 1.00 0.00 C ATOM 307 CE3 TRP A 20 -19.504 -18.786 -10.463 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -20.917 -16.823 -11.907 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -20.526 -19.125 -11.319 1.00 0.00 C ATOM 310 CH2 TRP A 20 -21.221 -18.148 -12.037 1.00 0.00 C ATOM 0 H TRP A 20 -17.581 -16.682 -6.052 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.686 -18.715 -7.904 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -16.561 -16.623 -8.194 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -16.561 -18.059 -9.198 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -17.785 -14.630 -9.346 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -19.675 -14.369 -11.100 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.968 -19.550 -9.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -21.458 -16.068 -12.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -20.796 -20.164 -11.438 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -22.013 -18.446 -12.707 1.00 0.00 H new ATOM 321 N VAL A 21 -16.980 -20.422 -7.329 1.00 0.00 N ATOM 322 CA VAL A 21 -16.175 -21.506 -6.805 1.00 0.00 C ATOM 323 C VAL A 21 -15.771 -22.517 -7.866 1.00 0.00 C ATOM 324 O VAL A 21 -16.582 -22.921 -8.685 1.00 0.00 O ATOM 325 CB VAL A 21 -17.007 -22.239 -5.763 1.00 0.00 C ATOM 326 CG1 VAL A 21 -16.527 -21.936 -4.361 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.464 -21.858 -5.916 1.00 0.00 C ATOM 0 H VAL A 21 -17.646 -20.704 -8.048 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.263 -21.072 -6.396 1.00 0.00 H new ATOM 0 HB VAL A 21 -16.894 -23.311 -5.925 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.143 -22.475 -3.641 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.488 -22.249 -4.256 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -16.604 -20.865 -4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.058 -22.384 -5.169 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.575 -20.783 -5.777 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.809 -22.132 -6.913 1.00 0.00 H new ATOM 337 N LEU A 22 -14.529 -22.971 -7.805 1.00 0.00 N ATOM 338 CA LEU A 22 -14.046 -23.970 -8.730 1.00 0.00 C ATOM 339 C LEU A 22 -14.673 -25.302 -8.339 1.00 0.00 C ATOM 340 O LEU A 22 -14.735 -25.625 -7.153 1.00 0.00 O ATOM 341 CB LEU A 22 -12.523 -24.034 -8.664 1.00 0.00 C ATOM 342 CG LEU A 22 -11.818 -24.289 -10.002 1.00 0.00 C ATOM 343 CD1 LEU A 22 -10.470 -24.945 -9.794 1.00 0.00 C ATOM 344 CD2 LEU A 22 -12.685 -25.117 -10.926 1.00 0.00 C ATOM 0 H LEU A 22 -13.840 -22.659 -7.121 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.321 -23.725 -9.756 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.154 -23.095 -8.251 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.239 -24.822 -7.967 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.650 -23.322 -10.476 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.994 -25.113 -10.760 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.839 -24.296 -9.187 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.604 -25.899 -9.285 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -12.160 -25.282 -11.867 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -12.902 -26.077 -10.458 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -13.619 -24.589 -11.119 1.00 0.00 H new ATOM 356 N LEU A 23 -15.189 -26.051 -9.310 1.00 0.00 N ATOM 357 CA LEU A 23 -15.855 -27.296 -8.990 1.00 0.00 C ATOM 358 C LEU A 23 -15.115 -28.511 -9.538 1.00 0.00 C ATOM 359 O LEU A 23 -15.179 -29.589 -8.954 1.00 0.00 O ATOM 360 CB LEU A 23 -17.266 -27.257 -9.554 1.00 0.00 C ATOM 361 CG LEU A 23 -17.386 -27.765 -10.980 1.00 0.00 C ATOM 362 CD1 LEU A 23 -17.917 -29.181 -10.993 1.00 0.00 C ATOM 363 CD2 LEU A 23 -18.260 -26.846 -11.808 1.00 0.00 C ATOM 0 H LEU A 23 -15.157 -25.819 -10.303 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.875 -27.397 -7.905 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.917 -27.852 -8.913 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.632 -26.231 -9.515 1.00 0.00 H new ATOM 0 HG LEU A 23 -16.393 -27.771 -11.429 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -17.997 -29.530 -12.022 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -17.236 -29.830 -10.442 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.901 -29.205 -10.524 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -18.331 -27.231 -12.825 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -19.256 -26.797 -11.368 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -17.823 -25.848 -11.827 1.00 0.00 H new ATOM 375 N SER A 24 -14.450 -28.334 -10.678 1.00 0.00 N ATOM 376 CA SER A 24 -13.712 -29.424 -11.336 1.00 0.00 C ATOM 377 C SER A 24 -12.862 -30.183 -10.347 1.00 0.00 C ATOM 378 O SER A 24 -12.782 -31.410 -10.370 1.00 0.00 O ATOM 379 CB SER A 24 -12.798 -28.861 -12.416 1.00 0.00 C ATOM 380 OG SER A 24 -12.043 -27.769 -11.924 1.00 0.00 O ATOM 0 H SER A 24 -14.404 -27.443 -11.172 1.00 0.00 H new ATOM 0 HA SER A 24 -14.448 -30.099 -11.773 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.126 -29.642 -12.771 1.00 0.00 H new ATOM 0 HB3 SER A 24 -13.394 -28.540 -13.271 1.00 0.00 H new ATOM 0 HG SER A 24 -11.463 -27.426 -12.635 1.00 0.00 H new ATOM 386 N THR A 25 -12.216 -29.409 -9.506 1.00 0.00 N ATOM 387 CA THR A 25 -11.319 -29.915 -8.482 1.00 0.00 C ATOM 388 C THR A 25 -11.966 -30.991 -7.615 1.00 0.00 C ATOM 389 O THR A 25 -11.308 -31.934 -7.172 1.00 0.00 O ATOM 390 CB THR A 25 -10.853 -28.748 -7.615 1.00 0.00 C ATOM 391 OG1 THR A 25 -9.897 -29.165 -6.658 1.00 0.00 O ATOM 392 CG2 THR A 25 -11.968 -28.044 -6.866 1.00 0.00 C ATOM 0 H THR A 25 -12.298 -28.392 -9.511 1.00 0.00 H new ATOM 0 HA THR A 25 -10.470 -30.385 -8.979 1.00 0.00 H new ATOM 0 HB THR A 25 -10.421 -28.045 -8.327 1.00 0.00 H new ATOM 0 HG1 THR A 25 -9.617 -28.396 -6.119 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.551 -27.229 -6.275 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.689 -27.644 -7.579 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.467 -28.753 -6.205 1.00 0.00 H new ATOM 400 N PHE A 26 -13.250 -30.816 -7.366 1.00 0.00 N ATOM 401 CA PHE A 26 -14.022 -31.744 -6.533 1.00 0.00 C ATOM 402 C PHE A 26 -14.085 -33.147 -7.133 1.00 0.00 C ATOM 403 O PHE A 26 -14.468 -34.095 -6.449 1.00 0.00 O ATOM 404 CB PHE A 26 -15.458 -31.243 -6.307 1.00 0.00 C ATOM 405 CG PHE A 26 -15.559 -29.864 -5.714 1.00 0.00 C ATOM 406 CD1 PHE A 26 -14.740 -29.477 -4.669 1.00 0.00 C ATOM 407 CD2 PHE A 26 -16.500 -28.964 -6.188 1.00 0.00 C ATOM 408 CE1 PHE A 26 -14.850 -28.219 -4.113 1.00 0.00 C ATOM 409 CE2 PHE A 26 -16.615 -27.706 -5.637 1.00 0.00 C ATOM 410 CZ PHE A 26 -15.792 -27.331 -4.598 1.00 0.00 C ATOM 0 H PHE A 26 -13.793 -30.033 -7.729 1.00 0.00 H new ATOM 0 HA PHE A 26 -13.496 -31.791 -5.579 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -15.986 -31.253 -7.261 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -15.973 -31.944 -5.651 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.005 -30.168 -4.283 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -17.152 -29.252 -7.000 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -14.201 -27.928 -3.300 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -17.351 -27.014 -6.020 1.00 0.00 H new ATOM 0 HZ PHE A 26 -15.882 -26.346 -4.164 1.00 0.00 H new ATOM 420 N LEU A 27 -13.727 -33.280 -8.403 1.00 0.00 N ATOM 421 CA LEU A 27 -13.768 -34.578 -9.066 1.00 0.00 C ATOM 422 C LEU A 27 -12.381 -35.215 -9.125 1.00 0.00 C ATOM 423 O LEU A 27 -11.386 -34.488 -8.959 1.00 0.00 O ATOM 424 CB LEU A 27 -14.342 -34.443 -10.482 1.00 0.00 C ATOM 425 CG LEU A 27 -15.855 -34.186 -10.576 1.00 0.00 C ATOM 426 CD1 LEU A 27 -16.623 -35.175 -9.712 1.00 0.00 C ATOM 427 CD2 LEU A 27 -16.197 -32.750 -10.195 1.00 0.00 C ATOM 428 OXT LEU A 27 -12.299 -36.440 -9.341 1.00 0.00 O ATOM 0 H LEU A 27 -13.407 -32.511 -8.992 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.418 -35.227 -8.479 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.823 -33.628 -10.986 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.114 -35.355 -11.033 1.00 0.00 H new ATOM 0 HG LEU A 27 -16.156 -34.333 -11.613 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.692 -34.976 -9.793 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.417 -36.190 -10.050 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.312 -35.069 -8.673 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.274 -32.600 -10.272 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.876 -32.559 -9.171 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.686 -32.063 -10.870 1.00 0.00 H new TER 440 LEU A 27