USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=6 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 Set 1.1: A 11 GLN : amide:sc= 1.09 K(o=2.3,f=-0.6) USER MOD Set 1.2: A 13 TYR OH : rot 31:sc= 1.18 USER MOD Single : A 1 GLY N :NH3+ 142:sc= 0.0107 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= -0.0321 (180deg=-0.259) USER MOD Single : A 24 SER OG : rot 180:sc= -0.346 USER MOD Single : A 25 THR OG1 : rot 63:sc= 0.0507 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.291 -7.910 -6.689 1.00 0.00 N ATOM 2 CA GLY A 1 -25.832 -7.641 -6.723 1.00 0.00 C ATOM 3 C GLY A 1 -25.188 -8.109 -8.009 1.00 0.00 C ATOM 4 O GLY A 1 -25.589 -9.125 -8.580 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.569 -8.196 -5.729 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.809 -7.049 -6.958 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.519 -8.674 -7.357 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.660 -6.571 -6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.354 -8.138 -5.879 1.00 0.00 H new ATOM 8 N TYR A 2 -24.186 -7.370 -8.469 1.00 0.00 N ATOM 9 CA TYR A 2 -23.483 -7.723 -9.697 1.00 0.00 C ATOM 10 C TYR A 2 -22.375 -8.730 -9.399 1.00 0.00 C ATOM 11 O TYR A 2 -21.460 -8.451 -8.622 1.00 0.00 O ATOM 12 CB TYR A 2 -22.909 -6.462 -10.366 1.00 0.00 C ATOM 13 CG TYR A 2 -22.253 -6.696 -11.712 1.00 0.00 C ATOM 14 CD1 TYR A 2 -21.007 -7.305 -11.813 1.00 0.00 C ATOM 15 CD2 TYR A 2 -22.878 -6.293 -12.883 1.00 0.00 C ATOM 16 CE1 TYR A 2 -20.408 -7.504 -13.041 1.00 0.00 C ATOM 17 CE2 TYR A 2 -22.286 -6.493 -14.115 1.00 0.00 C ATOM 18 CZ TYR A 2 -21.048 -7.097 -14.187 1.00 0.00 C ATOM 19 OH TYR A 2 -20.445 -7.282 -15.406 1.00 0.00 O ATOM 0 H TYR A 2 -23.842 -6.525 -8.012 1.00 0.00 H new ATOM 0 HA TYR A 2 -24.190 -8.184 -10.387 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -23.713 -5.737 -10.491 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -22.177 -6.013 -9.694 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -20.499 -7.628 -10.916 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -23.845 -5.814 -12.831 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -19.439 -7.978 -13.101 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -22.790 -6.178 -15.017 1.00 0.00 H new ATOM 0 HH TYR A 2 -21.029 -6.941 -16.115 1.00 0.00 H new ATOM 29 N ILE A 3 -22.460 -9.896 -10.026 1.00 0.00 N ATOM 30 CA ILE A 3 -21.462 -10.938 -9.836 1.00 0.00 C ATOM 31 C ILE A 3 -20.366 -10.796 -10.883 1.00 0.00 C ATOM 32 O ILE A 3 -20.651 -10.738 -12.079 1.00 0.00 O ATOM 33 CB ILE A 3 -22.087 -12.346 -9.929 1.00 0.00 C ATOM 34 CG1 ILE A 3 -23.433 -12.370 -9.199 1.00 0.00 C ATOM 35 CG2 ILE A 3 -21.139 -13.388 -9.341 1.00 0.00 C ATOM 36 CD1 ILE A 3 -23.933 -13.765 -8.878 1.00 0.00 C ATOM 0 H ILE A 3 -23.211 -10.143 -10.671 1.00 0.00 H new ATOM 0 HA ILE A 3 -21.041 -10.821 -8.838 1.00 0.00 H new ATOM 0 HB ILE A 3 -22.254 -12.590 -10.978 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -23.342 -11.805 -8.271 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.177 -11.860 -9.812 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.594 -14.376 -9.414 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.200 -13.379 -9.895 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -20.945 -13.154 -8.294 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -24.891 -13.698 -8.362 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -24.058 -14.329 -9.803 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -23.211 -14.272 -8.239 1.00 0.00 H new ATOM 48 N PRO A 4 -19.094 -10.729 -10.453 1.00 0.00 N ATOM 49 CA PRO A 4 -17.966 -10.581 -11.378 1.00 0.00 C ATOM 50 C PRO A 4 -17.766 -11.821 -12.243 1.00 0.00 C ATOM 51 O PRO A 4 -18.145 -12.922 -11.850 1.00 0.00 O ATOM 52 CB PRO A 4 -16.761 -10.383 -10.448 1.00 0.00 C ATOM 53 CG PRO A 4 -17.170 -11.000 -9.151 1.00 0.00 C ATOM 54 CD PRO A 4 -18.653 -10.779 -9.040 1.00 0.00 C ATOM 0 HA PRO A 4 -18.120 -9.760 -12.078 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.869 -10.863 -10.850 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.526 -9.326 -10.326 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -16.931 -12.063 -9.132 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.643 -10.539 -8.316 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -19.141 -11.587 -8.494 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -18.884 -9.853 -8.513 1.00 0.00 H new ATOM 62 N ARG A 5 -17.162 -11.650 -13.412 1.00 0.00 N ATOM 63 CA ARG A 5 -16.910 -12.782 -14.292 1.00 0.00 C ATOM 64 C ARG A 5 -15.822 -13.664 -13.693 1.00 0.00 C ATOM 65 O ARG A 5 -14.699 -13.209 -13.465 1.00 0.00 O ATOM 66 CB ARG A 5 -16.493 -12.310 -15.681 1.00 0.00 C ATOM 67 CG ARG A 5 -16.384 -13.429 -16.705 1.00 0.00 C ATOM 68 CD ARG A 5 -15.592 -12.995 -17.933 1.00 0.00 C ATOM 69 NE ARG A 5 -14.205 -12.638 -17.601 1.00 0.00 N ATOM 70 CZ ARG A 5 -13.790 -11.404 -17.291 1.00 0.00 C ATOM 71 NH1 ARG A 5 -14.622 -10.373 -17.390 1.00 0.00 N ATOM 72 NH2 ARG A 5 -12.535 -11.203 -16.910 1.00 0.00 N ATOM 0 H ARG A 5 -16.841 -10.750 -13.769 1.00 0.00 H new ATOM 0 HA ARG A 5 -17.831 -13.357 -14.390 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -17.215 -11.575 -16.036 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -15.531 -11.803 -15.608 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.903 -14.294 -16.249 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -17.383 -13.743 -17.008 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.592 -13.801 -18.667 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -16.084 -12.141 -18.397 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.509 -13.384 -17.607 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.581 -10.520 -17.703 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.301 -9.434 -17.153 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.887 -11.989 -16.854 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.218 -10.263 -16.674 1.00 0.00 H new ATOM 86 N ALA A 6 -16.170 -14.909 -13.414 1.00 0.00 N ATOM 87 CA ALA A 6 -15.234 -15.855 -12.819 1.00 0.00 C ATOM 88 C ALA A 6 -14.050 -16.139 -13.726 1.00 0.00 C ATOM 89 O ALA A 6 -14.217 -16.375 -14.923 1.00 0.00 O ATOM 90 CB ALA A 6 -15.931 -17.166 -12.497 1.00 0.00 C ATOM 0 H ALA A 6 -17.099 -15.292 -13.590 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.864 -15.393 -11.904 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -15.216 -17.859 -12.054 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -16.743 -16.983 -11.793 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.335 -17.598 -13.413 1.00 0.00 H new ATOM 96 N PRO A 7 -12.833 -16.170 -13.151 1.00 0.00 N ATOM 97 CA PRO A 7 -11.612 -16.478 -13.893 1.00 0.00 C ATOM 98 C PRO A 7 -11.469 -17.986 -14.070 1.00 0.00 C ATOM 99 O PRO A 7 -10.477 -18.589 -13.659 1.00 0.00 O ATOM 100 CB PRO A 7 -10.514 -15.927 -12.984 1.00 0.00 C ATOM 101 CG PRO A 7 -11.061 -16.060 -11.601 1.00 0.00 C ATOM 102 CD PRO A 7 -12.561 -15.948 -11.714 1.00 0.00 C ATOM 0 HA PRO A 7 -11.588 -16.053 -14.897 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.587 -16.489 -13.098 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.288 -14.887 -13.222 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.777 -17.017 -11.163 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.663 -15.281 -10.951 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.064 -16.690 -11.094 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.913 -14.969 -11.388 1.00 0.00 H new ATOM 110 N ARG A 8 -12.498 -18.589 -14.652 1.00 0.00 N ATOM 111 CA ARG A 8 -12.544 -20.018 -14.857 1.00 0.00 C ATOM 112 C ARG A 8 -11.907 -20.443 -16.157 1.00 0.00 C ATOM 113 O ARG A 8 -12.549 -20.983 -17.063 1.00 0.00 O ATOM 114 CB ARG A 8 -13.970 -20.488 -14.772 1.00 0.00 C ATOM 115 CG ARG A 8 -14.958 -19.677 -15.598 1.00 0.00 C ATOM 116 CD ARG A 8 -16.384 -20.150 -15.372 1.00 0.00 C ATOM 117 NE ARG A 8 -17.351 -19.334 -16.102 1.00 0.00 N ATOM 118 CZ ARG A 8 -18.662 -19.568 -16.116 1.00 0.00 C ATOM 119 NH1 ARG A 8 -19.147 -20.622 -15.475 1.00 0.00 N ATOM 120 NH2 ARG A 8 -19.476 -18.756 -16.775 1.00 0.00 N ATOM 0 H ARG A 8 -13.322 -18.094 -14.993 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.956 -20.488 -14.068 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -14.015 -21.528 -15.095 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -14.284 -20.464 -13.729 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.876 -18.622 -15.335 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -14.707 -19.762 -16.655 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -16.476 -21.190 -15.686 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -16.613 -20.118 -14.307 1.00 0.00 H new ATOM 0 HE ARG A 8 -17.001 -18.537 -16.633 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -18.517 -21.249 -14.974 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -20.150 -20.806 -15.482 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -19.099 -17.950 -17.273 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -20.480 -18.937 -16.784 1.00 0.00 H new ATOM 134 N ASP A 9 -10.632 -20.211 -16.204 1.00 0.00 N ATOM 135 CA ASP A 9 -9.822 -20.566 -17.351 1.00 0.00 C ATOM 136 C ASP A 9 -9.084 -21.872 -17.081 1.00 0.00 C ATOM 137 O ASP A 9 -9.148 -22.810 -17.875 1.00 0.00 O ATOM 138 CB ASP A 9 -8.859 -19.425 -17.699 1.00 0.00 C ATOM 139 CG ASP A 9 -7.811 -19.181 -16.637 1.00 0.00 C ATOM 140 OD1 ASP A 9 -8.183 -18.926 -15.477 1.00 0.00 O ATOM 141 OD2 ASP A 9 -6.613 -19.248 -16.964 1.00 0.00 O ATOM 0 H ASP A 9 -10.111 -19.767 -15.448 1.00 0.00 H new ATOM 0 HA ASP A 9 -10.467 -20.720 -18.216 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.364 -19.652 -18.643 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.431 -18.510 -17.852 1.00 0.00 H new ATOM 146 N GLY A 10 -8.415 -21.940 -15.943 1.00 0.00 N ATOM 147 CA GLY A 10 -7.707 -23.145 -15.561 1.00 0.00 C ATOM 148 C GLY A 10 -8.300 -23.723 -14.299 1.00 0.00 C ATOM 149 O GLY A 10 -7.737 -24.624 -13.677 1.00 0.00 O ATOM 0 H GLY A 10 -8.348 -21.176 -15.270 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.762 -23.878 -16.366 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.652 -22.921 -15.406 1.00 0.00 H new ATOM 153 N GLN A 11 -9.450 -23.177 -13.926 1.00 0.00 N ATOM 154 CA GLN A 11 -10.167 -23.576 -12.748 1.00 0.00 C ATOM 155 C GLN A 11 -11.651 -23.315 -12.958 1.00 0.00 C ATOM 156 O GLN A 11 -12.104 -22.175 -12.946 1.00 0.00 O ATOM 157 CB GLN A 11 -9.646 -22.808 -11.542 1.00 0.00 C ATOM 158 CG GLN A 11 -9.323 -21.353 -11.824 1.00 0.00 C ATOM 159 CD GLN A 11 -8.561 -20.705 -10.687 1.00 0.00 C ATOM 160 OE1 GLN A 11 -9.031 -20.668 -9.552 1.00 0.00 O ATOM 161 NE2 GLN A 11 -7.378 -20.194 -10.979 1.00 0.00 N ATOM 0 H GLN A 11 -9.909 -22.432 -14.451 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.018 -24.640 -12.563 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.389 -22.856 -10.746 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.748 -23.302 -11.170 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.735 -21.284 -12.739 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.249 -20.804 -11.998 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.022 -20.244 -11.934 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.821 -19.749 -10.250 1.00 0.00 H new ATOM 170 N ALA A 12 -12.383 -24.386 -13.167 1.00 0.00 N ATOM 171 CA ALA A 12 -13.823 -24.337 -13.408 1.00 0.00 C ATOM 172 C ALA A 12 -14.564 -23.802 -12.196 1.00 0.00 C ATOM 173 O ALA A 12 -14.417 -24.335 -11.107 1.00 0.00 O ATOM 174 CB ALA A 12 -14.308 -25.735 -13.731 1.00 0.00 C ATOM 0 H ALA A 12 -11.999 -25.331 -13.176 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.020 -23.665 -14.243 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.382 -25.714 -13.913 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.796 -26.101 -14.621 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.095 -26.397 -12.892 1.00 0.00 H new ATOM 180 N TYR A 13 -15.369 -22.762 -12.362 1.00 0.00 N ATOM 181 CA TYR A 13 -16.099 -22.229 -11.221 1.00 0.00 C ATOM 182 C TYR A 13 -17.604 -22.439 -11.344 1.00 0.00 C ATOM 183 O TYR A 13 -18.222 -22.071 -12.345 1.00 0.00 O ATOM 184 CB TYR A 13 -15.768 -20.748 -10.962 1.00 0.00 C ATOM 185 CG TYR A 13 -14.499 -20.545 -10.154 1.00 0.00 C ATOM 186 CD1 TYR A 13 -13.380 -21.337 -10.348 1.00 0.00 C ATOM 187 CD2 TYR A 13 -14.430 -19.557 -9.191 1.00 0.00 C ATOM 188 CE1 TYR A 13 -12.233 -21.148 -9.605 1.00 0.00 C ATOM 189 CE2 TYR A 13 -13.291 -19.359 -8.442 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.194 -20.158 -8.652 1.00 0.00 C ATOM 191 OH TYR A 13 -11.054 -19.964 -7.910 1.00 0.00 O ATOM 0 H TYR A 13 -15.531 -22.282 -13.248 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.762 -22.799 -10.355 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -15.667 -20.234 -11.918 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.602 -20.284 -10.436 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.406 -22.117 -11.095 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -15.289 -18.925 -9.021 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.370 -21.775 -9.771 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.261 -18.580 -7.694 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.270 -20.203 -8.447 1.00 0.00 H new ATOM 201 N VAL A 14 -18.183 -23.021 -10.294 1.00 0.00 N ATOM 202 CA VAL A 14 -19.616 -23.276 -10.221 1.00 0.00 C ATOM 203 C VAL A 14 -20.292 -22.079 -9.565 1.00 0.00 C ATOM 204 O VAL A 14 -19.623 -21.246 -8.946 1.00 0.00 O ATOM 205 CB VAL A 14 -19.919 -24.589 -9.453 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.241 -24.597 -8.093 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.409 -24.845 -9.300 1.00 0.00 C ATOM 0 H VAL A 14 -17.667 -23.329 -9.469 1.00 0.00 H new ATOM 0 HA VAL A 14 -20.012 -23.407 -11.228 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.510 -25.400 -10.056 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.471 -25.529 -7.577 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.162 -24.511 -8.224 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -19.603 -23.756 -7.501 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.564 -25.776 -8.755 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -21.865 -24.022 -8.749 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -21.868 -24.920 -10.286 1.00 0.00 H new ATOM 217 N ARG A 15 -21.594 -21.964 -9.736 1.00 0.00 N ATOM 218 CA ARG A 15 -22.321 -20.822 -9.197 1.00 0.00 C ATOM 219 C ARG A 15 -22.912 -21.037 -7.804 1.00 0.00 C ATOM 220 O ARG A 15 -23.768 -21.897 -7.598 1.00 0.00 O ATOM 221 CB ARG A 15 -23.452 -20.412 -10.138 1.00 0.00 C ATOM 222 CG ARG A 15 -22.994 -20.017 -11.532 1.00 0.00 C ATOM 223 CD ARG A 15 -24.034 -19.151 -12.225 1.00 0.00 C ATOM 224 NE ARG A 15 -25.343 -19.792 -12.277 1.00 0.00 N ATOM 225 CZ ARG A 15 -26.455 -19.163 -12.655 1.00 0.00 C ATOM 226 NH1 ARG A 15 -26.406 -17.895 -13.042 1.00 0.00 N ATOM 227 NH2 ARG A 15 -27.611 -19.800 -12.652 1.00 0.00 N ATOM 0 H ARG A 15 -22.170 -22.639 -10.239 1.00 0.00 H new ATOM 0 HA ARG A 15 -21.570 -20.037 -9.108 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.158 -21.239 -10.221 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -23.992 -19.575 -9.695 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.050 -19.476 -11.468 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.809 -20.913 -12.125 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -24.119 -18.199 -11.701 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -23.701 -18.928 -13.239 1.00 0.00 H new ATOM 0 HE ARG A 15 -25.411 -20.774 -12.010 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -25.515 -17.399 -13.051 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -27.259 -17.417 -13.331 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -27.655 -20.776 -12.360 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -28.461 -19.316 -12.942 1.00 0.00 H new ATOM 241 N LYS A 16 -22.516 -20.167 -6.883 1.00 0.00 N ATOM 242 CA LYS A 16 -23.057 -20.147 -5.530 1.00 0.00 C ATOM 243 C LYS A 16 -23.964 -18.932 -5.469 1.00 0.00 C ATOM 244 O LYS A 16 -23.923 -18.117 -6.392 1.00 0.00 O ATOM 245 CB LYS A 16 -21.949 -20.049 -4.469 1.00 0.00 C ATOM 246 CG LYS A 16 -21.279 -21.375 -4.144 1.00 0.00 C ATOM 247 CD LYS A 16 -22.180 -22.273 -3.313 1.00 0.00 C ATOM 248 CE LYS A 16 -21.484 -23.582 -2.951 1.00 0.00 C ATOM 249 NZ LYS A 16 -20.235 -23.365 -2.162 1.00 0.00 N ATOM 0 H LYS A 16 -21.808 -19.453 -7.054 1.00 0.00 H new ATOM 0 HA LYS A 16 -23.594 -21.071 -5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -21.191 -19.347 -4.815 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -22.373 -19.635 -3.554 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -21.012 -21.884 -5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -20.351 -21.190 -3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -22.474 -21.752 -2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -23.094 -22.487 -3.867 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -22.168 -24.207 -2.378 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -21.243 -24.127 -3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.929 -24.266 -1.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -19.487 -23.004 -2.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -20.417 -22.674 -1.406 1.00 0.00 H new ATOM 263 N ASP A 17 -24.785 -18.798 -4.425 1.00 0.00 N ATOM 264 CA ASP A 17 -25.711 -17.653 -4.321 1.00 0.00 C ATOM 265 C ASP A 17 -25.060 -16.319 -4.667 1.00 0.00 C ATOM 266 O ASP A 17 -25.699 -15.410 -5.198 1.00 0.00 O ATOM 267 CB ASP A 17 -26.387 -17.596 -2.950 1.00 0.00 C ATOM 268 CG ASP A 17 -27.644 -18.429 -2.910 1.00 0.00 C ATOM 269 OD1 ASP A 17 -27.952 -19.096 -3.919 1.00 0.00 O ATOM 270 OD2 ASP A 17 -28.321 -18.426 -1.868 1.00 0.00 O ATOM 0 H ASP A 17 -24.833 -19.455 -3.646 1.00 0.00 H new ATOM 0 HA ASP A 17 -26.481 -17.825 -5.073 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -25.693 -17.949 -2.187 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -26.629 -16.561 -2.707 1.00 0.00 H new ATOM 275 N GLY A 18 -23.785 -16.248 -4.412 1.00 0.00 N ATOM 276 CA GLY A 18 -23.007 -15.081 -4.732 1.00 0.00 C ATOM 277 C GLY A 18 -21.520 -15.358 -4.688 1.00 0.00 C ATOM 278 O GLY A 18 -20.715 -14.437 -4.530 1.00 0.00 O ATOM 0 H GLY A 18 -23.252 -17.000 -3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -23.280 -14.725 -5.726 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -23.247 -14.282 -4.030 1.00 0.00 H new ATOM 282 N GLU A 19 -21.142 -16.630 -4.809 1.00 0.00 N ATOM 283 CA GLU A 19 -19.732 -16.999 -4.755 1.00 0.00 C ATOM 284 C GLU A 19 -19.279 -17.820 -5.956 1.00 0.00 C ATOM 285 O GLU A 19 -20.020 -18.656 -6.464 1.00 0.00 O ATOM 286 CB GLU A 19 -19.451 -17.779 -3.468 1.00 0.00 C ATOM 287 CG GLU A 19 -19.555 -16.942 -2.207 1.00 0.00 C ATOM 288 CD GLU A 19 -18.424 -15.946 -2.070 1.00 0.00 C ATOM 289 OE1 GLU A 19 -17.530 -15.930 -2.940 1.00 0.00 O ATOM 290 OE2 GLU A 19 -18.418 -15.191 -1.083 1.00 0.00 O ATOM 0 H GLU A 19 -21.784 -17.411 -4.943 1.00 0.00 H new ATOM 0 HA GLU A 19 -19.164 -16.069 -4.773 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -20.152 -18.611 -3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.451 -18.208 -3.526 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -20.505 -16.408 -2.208 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -19.560 -17.601 -1.339 1.00 0.00 H new ATOM 297 N TRP A 20 -18.030 -17.624 -6.351 1.00 0.00 N ATOM 298 CA TRP A 20 -17.437 -18.404 -7.425 1.00 0.00 C ATOM 299 C TRP A 20 -16.498 -19.408 -6.796 1.00 0.00 C ATOM 300 O TRP A 20 -15.691 -19.071 -5.931 1.00 0.00 O ATOM 301 CB TRP A 20 -16.719 -17.522 -8.459 1.00 0.00 C ATOM 302 CG TRP A 20 -17.636 -16.882 -9.458 1.00 0.00 C ATOM 303 CD1 TRP A 20 -17.819 -15.544 -9.707 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.477 -17.577 -10.375 1.00 0.00 C ATOM 305 NE1 TRP A 20 -18.723 -15.386 -10.734 1.00 0.00 N ATOM 306 CE2 TRP A 20 -19.140 -16.618 -11.157 1.00 0.00 C ATOM 307 CE3 TRP A 20 -18.726 -18.922 -10.608 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -20.040 -16.970 -12.156 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.611 -19.277 -11.596 1.00 0.00 C ATOM 310 CH2 TRP A 20 -20.261 -18.303 -12.365 1.00 0.00 C ATOM 0 H TRP A 20 -17.406 -16.929 -5.942 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.221 -18.918 -7.981 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -16.168 -16.741 -7.935 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -15.985 -18.128 -8.991 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -17.329 -14.739 -9.179 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -19.032 -14.493 -11.118 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.230 -19.680 -10.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -20.546 -16.219 -12.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -19.809 -20.322 -11.783 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -20.950 -18.611 -13.138 1.00 0.00 H new ATOM 321 N VAL A 21 -16.682 -20.656 -7.169 1.00 0.00 N ATOM 322 CA VAL A 21 -15.936 -21.750 -6.578 1.00 0.00 C ATOM 323 C VAL A 21 -15.402 -22.729 -7.607 1.00 0.00 C ATOM 324 O VAL A 21 -16.048 -22.987 -8.604 1.00 0.00 O ATOM 325 CB VAL A 21 -16.881 -22.509 -5.651 1.00 0.00 C ATOM 326 CG1 VAL A 21 -16.508 -22.319 -4.200 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.310 -22.059 -5.888 1.00 0.00 C ATOM 0 H VAL A 21 -17.349 -20.942 -7.886 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.080 -21.325 -6.054 1.00 0.00 H new ATOM 0 HB VAL A 21 -16.793 -23.571 -5.879 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.203 -22.874 -3.570 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.495 -22.686 -4.034 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -16.556 -21.260 -3.948 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -18.979 -22.605 -5.223 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.393 -20.991 -5.689 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.587 -22.257 -6.923 1.00 0.00 H new ATOM 337 N LEU A 22 -14.249 -23.314 -7.325 1.00 0.00 N ATOM 338 CA LEU A 22 -13.658 -24.296 -8.206 1.00 0.00 C ATOM 339 C LEU A 22 -14.452 -25.589 -8.076 1.00 0.00 C ATOM 340 O LEU A 22 -14.870 -25.946 -6.973 1.00 0.00 O ATOM 341 CB LEU A 22 -12.198 -24.506 -7.815 1.00 0.00 C ATOM 342 CG LEU A 22 -11.211 -24.736 -8.971 1.00 0.00 C ATOM 343 CD1 LEU A 22 -9.982 -25.478 -8.502 1.00 0.00 C ATOM 344 CD2 LEU A 22 -11.850 -25.495 -10.105 1.00 0.00 C ATOM 0 H LEU A 22 -13.704 -23.121 -6.485 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.687 -23.961 -9.243 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.866 -23.635 -7.250 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.143 -25.362 -7.143 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.917 -23.751 -9.332 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.303 -25.625 -9.342 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.480 -24.898 -7.728 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.274 -26.447 -8.097 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -11.122 -25.638 -10.903 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -12.191 -26.466 -9.746 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.701 -24.930 -10.487 1.00 0.00 H new ATOM 356 N LEU A 23 -14.709 -26.265 -9.188 1.00 0.00 N ATOM 357 CA LEU A 23 -15.508 -27.476 -9.139 1.00 0.00 C ATOM 358 C LEU A 23 -14.797 -28.681 -9.749 1.00 0.00 C ATOM 359 O LEU A 23 -15.076 -29.809 -9.377 1.00 0.00 O ATOM 360 CB LEU A 23 -16.816 -27.233 -9.871 1.00 0.00 C ATOM 361 CG LEU A 23 -16.735 -27.388 -11.386 1.00 0.00 C ATOM 362 CD1 LEU A 23 -17.197 -28.763 -11.822 1.00 0.00 C ATOM 363 CD2 LEU A 23 -17.544 -26.313 -12.083 1.00 0.00 C ATOM 0 H LEU A 23 -14.382 -26.000 -10.117 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.686 -27.711 -8.089 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.565 -27.926 -9.488 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.165 -26.226 -9.640 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.690 -27.275 -11.674 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -17.128 -28.843 -12.907 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -16.565 -29.522 -11.361 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.231 -28.915 -11.512 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -17.471 -26.445 -13.163 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -18.588 -26.388 -11.778 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -17.156 -25.331 -11.810 1.00 0.00 H new ATOM 375 N SER A 24 -13.917 -28.427 -10.716 1.00 0.00 N ATOM 376 CA SER A 24 -13.178 -29.497 -11.415 1.00 0.00 C ATOM 377 C SER A 24 -12.629 -30.508 -10.446 1.00 0.00 C ATOM 378 O SER A 24 -12.685 -31.719 -10.661 1.00 0.00 O ATOM 379 CB SER A 24 -12.012 -28.924 -12.213 1.00 0.00 C ATOM 380 OG SER A 24 -11.220 -28.062 -11.419 1.00 0.00 O ATOM 0 H SER A 24 -13.692 -27.487 -11.040 1.00 0.00 H new ATOM 0 HA SER A 24 -13.888 -29.981 -12.086 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.396 -29.738 -12.596 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.393 -28.379 -13.077 1.00 0.00 H new ATOM 0 HG SER A 24 -10.479 -27.711 -11.956 1.00 0.00 H new ATOM 386 N THR A 25 -12.078 -29.973 -9.397 1.00 0.00 N ATOM 387 CA THR A 25 -11.469 -30.749 -8.350 1.00 0.00 C ATOM 388 C THR A 25 -12.451 -31.720 -7.683 1.00 0.00 C ATOM 389 O THR A 25 -12.058 -32.780 -7.194 1.00 0.00 O ATOM 390 CB THR A 25 -10.897 -29.787 -7.333 1.00 0.00 C ATOM 391 OG1 THR A 25 -11.855 -28.800 -6.993 1.00 0.00 O ATOM 392 CG2 THR A 25 -9.666 -29.079 -7.834 1.00 0.00 C ATOM 0 H THR A 25 -12.037 -28.966 -9.239 1.00 0.00 H new ATOM 0 HA THR A 25 -10.685 -31.369 -8.784 1.00 0.00 H new ATOM 0 HB THR A 25 -10.628 -30.389 -6.465 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.632 -29.228 -6.577 1.00 0.00 H new ATOM 0 HG21 THR A 25 -9.297 -28.401 -7.064 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.895 -29.813 -8.071 1.00 0.00 H new ATOM 0 HG23 THR A 25 -9.913 -28.510 -8.730 1.00 0.00 H new ATOM 400 N PHE A 26 -13.718 -31.341 -7.671 1.00 0.00 N ATOM 401 CA PHE A 26 -14.786 -32.152 -7.077 1.00 0.00 C ATOM 402 C PHE A 26 -15.020 -33.444 -7.864 1.00 0.00 C ATOM 403 O PHE A 26 -15.703 -34.351 -7.381 1.00 0.00 O ATOM 404 CB PHE A 26 -16.109 -31.370 -7.041 1.00 0.00 C ATOM 405 CG PHE A 26 -16.085 -30.101 -6.238 1.00 0.00 C ATOM 406 CD1 PHE A 26 -14.995 -29.762 -5.454 1.00 0.00 C ATOM 407 CD2 PHE A 26 -17.175 -29.247 -6.263 1.00 0.00 C ATOM 408 CE1 PHE A 26 -14.995 -28.595 -4.715 1.00 0.00 C ATOM 409 CE2 PHE A 26 -17.181 -28.083 -5.526 1.00 0.00 C ATOM 410 CZ PHE A 26 -16.091 -27.756 -4.749 1.00 0.00 C ATOM 0 H PHE A 26 -14.043 -30.461 -8.072 1.00 0.00 H new ATOM 0 HA PHE A 26 -14.464 -32.398 -6.065 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -16.396 -31.127 -8.064 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -16.885 -32.021 -6.638 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.137 -30.416 -5.420 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -18.033 -29.497 -6.869 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -14.138 -28.339 -4.110 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -18.039 -27.428 -5.557 1.00 0.00 H new ATOM 0 HZ PHE A 26 -16.094 -26.846 -4.168 1.00 0.00 H new ATOM 420 N LEU A 27 -14.482 -33.515 -9.079 1.00 0.00 N ATOM 421 CA LEU A 27 -14.660 -34.691 -9.930 1.00 0.00 C ATOM 422 C LEU A 27 -13.640 -35.776 -9.611 1.00 0.00 C ATOM 423 O LEU A 27 -12.890 -35.619 -8.632 1.00 0.00 O ATOM 424 CB LEU A 27 -14.553 -34.310 -11.412 1.00 0.00 C ATOM 425 CG LEU A 27 -15.828 -33.740 -12.043 1.00 0.00 C ATOM 426 CD1 LEU A 27 -16.193 -32.397 -11.434 1.00 0.00 C ATOM 427 CD2 LEU A 27 -15.659 -33.606 -13.544 1.00 0.00 C ATOM 428 OXT LEU A 27 -13.603 -36.785 -10.346 1.00 0.00 O ATOM 0 H LEU A 27 -13.920 -32.774 -9.497 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.656 -35.084 -9.728 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.755 -33.576 -11.523 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.254 -35.194 -11.975 1.00 0.00 H new ATOM 0 HG LEU A 27 -16.642 -34.435 -11.838 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.102 -32.020 -11.903 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.360 -32.516 -10.363 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -15.380 -31.690 -11.598 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -16.573 -33.200 -13.978 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.826 -32.936 -13.758 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.456 -34.586 -13.976 1.00 0.00 H new TER 440 LEU A 27