USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 VAL N :NH3+ -177:sc= -0.411 (180deg=-0.425) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -150:sc= -0.157 (180deg=-0.772) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.305 F(o=-1.5,f=-0.31) USER MOD Single : A 25 GLN : amide:sc= -0.0602 K(o=-0.06,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.866 -0.938 -0.537 1.00 0.00 N ATOM 2 CA VAL A 1 2.403 -0.560 -1.839 1.00 0.00 C ATOM 3 C VAL A 1 2.224 -1.684 -2.854 1.00 0.00 C ATOM 4 O VAL A 1 2.087 -1.437 -4.052 1.00 0.00 O ATOM 5 CB VAL A 1 3.897 -0.199 -1.747 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.713 -1.410 -1.320 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.395 0.349 -3.075 1.00 0.00 C ATOM 0 H1 VAL A 1 1.955 -0.137 0.121 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.863 -1.195 -0.636 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.397 -1.752 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 1 1.845 0.316 -2.169 1.00 0.00 H new ATOM 0 HB VAL A 1 4.020 0.577 -0.991 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.766 -1.136 -1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.371 -1.753 -0.343 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.587 -2.210 -2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.453 0.599 -2.992 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.260 -0.403 -3.853 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.830 1.244 -3.334 1.00 0.00 H new ATOM 17 N SER A 2 2.227 -2.921 -2.366 1.00 0.00 N ATOM 18 CA SER A 2 2.069 -4.084 -3.231 1.00 0.00 C ATOM 19 C SER A 2 0.600 -4.308 -3.577 1.00 0.00 C ATOM 20 O SER A 2 0.276 -4.985 -4.553 1.00 0.00 O ATOM 21 CB SER A 2 2.640 -5.331 -2.553 1.00 0.00 C ATOM 22 OG SER A 2 1.671 -5.953 -1.728 1.00 0.00 O ATOM 0 H SER A 2 2.337 -3.143 -1.377 1.00 0.00 H new ATOM 0 HA SER A 2 2.618 -3.897 -4.154 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.983 -6.036 -3.311 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.509 -5.058 -1.955 1.00 0.00 H new ATOM 0 HG SER A 2 2.061 -6.748 -1.308 1.00 0.00 H new ATOM 28 N VAL A 3 -0.286 -3.733 -2.770 1.00 0.00 N ATOM 29 CA VAL A 3 -1.721 -3.868 -2.990 1.00 0.00 C ATOM 30 C VAL A 3 -2.213 -2.873 -4.035 1.00 0.00 C ATOM 31 O VAL A 3 -3.270 -3.060 -4.637 1.00 0.00 O ATOM 32 CB VAL A 3 -2.512 -3.658 -1.685 1.00 0.00 C ATOM 33 CG1 VAL A 3 -2.253 -4.801 -0.714 1.00 0.00 C ATOM 34 CG2 VAL A 3 -2.153 -2.321 -1.054 1.00 0.00 C ATOM 0 H VAL A 3 -0.035 -3.169 -1.958 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.891 -4.883 -3.350 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.576 -3.648 -1.923 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.820 -4.636 0.202 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.564 -5.742 -1.168 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.189 -4.845 -0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.721 -2.189 -0.133 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.087 -2.300 -0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.394 -1.515 -1.747 1.00 0.00 H new ATOM 44 N ASP A 4 -1.439 -1.814 -4.245 1.00 0.00 N ATOM 45 CA ASP A 4 -1.794 -0.788 -5.219 1.00 0.00 C ATOM 46 C ASP A 4 -1.879 -1.378 -6.623 1.00 0.00 C ATOM 47 O ASP A 4 -2.878 -1.229 -7.326 1.00 0.00 O ATOM 48 CB ASP A 4 -0.772 0.349 -5.190 1.00 0.00 C ATOM 49 CG ASP A 4 -1.403 1.688 -4.862 1.00 0.00 C ATOM 50 OD1 ASP A 4 -2.077 1.785 -3.816 1.00 0.00 O ATOM 51 OD2 ASP A 4 -1.223 2.638 -5.653 1.00 0.00 O ATOM 0 H ASP A 4 -0.561 -1.643 -3.754 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.773 -0.391 -4.952 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.003 0.123 -4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.276 0.412 -6.158 1.00 0.00 H new ATOM 56 N PRO A 5 -0.805 -2.063 -7.043 1.00 0.00 N ATOM 57 CA PRO A 5 -0.733 -2.689 -8.367 1.00 0.00 C ATOM 58 C PRO A 5 -1.669 -3.886 -8.494 1.00 0.00 C ATOM 59 O PRO A 5 -1.811 -4.464 -9.571 1.00 0.00 O ATOM 60 CB PRO A 5 0.727 -3.138 -8.468 1.00 0.00 C ATOM 61 CG PRO A 5 1.168 -3.313 -7.056 1.00 0.00 C ATOM 62 CD PRO A 5 0.421 -2.281 -6.258 1.00 0.00 C ATOM 0 HA PRO A 5 -1.038 -2.005 -9.159 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.817 -4.068 -9.029 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.335 -2.395 -8.983 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.945 -4.319 -6.699 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.245 -3.173 -6.963 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.196 -2.636 -5.252 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.997 -1.362 -6.150 1.00 0.00 H new ATOM 70 N PHE A 6 -2.306 -4.253 -7.387 1.00 0.00 N ATOM 71 CA PHE A 6 -3.228 -5.383 -7.374 1.00 0.00 C ATOM 72 C PHE A 6 -4.663 -4.911 -7.162 1.00 0.00 C ATOM 73 O PHE A 6 -5.601 -5.708 -7.190 1.00 0.00 O ATOM 74 CB PHE A 6 -2.838 -6.375 -6.277 1.00 0.00 C ATOM 75 CG PHE A 6 -1.999 -7.518 -6.773 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.592 -8.643 -7.324 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.617 -7.467 -6.689 1.00 0.00 C ATOM 78 CE1 PHE A 6 -1.822 -9.696 -7.780 1.00 0.00 C ATOM 79 CE2 PHE A 6 0.159 -8.518 -7.144 1.00 0.00 C ATOM 80 CZ PHE A 6 -0.445 -9.633 -7.691 1.00 0.00 C ATOM 0 H PHE A 6 -2.201 -3.784 -6.487 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.167 -5.881 -8.342 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.291 -5.845 -5.497 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.744 -6.772 -5.818 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.668 -8.697 -7.398 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.140 -6.597 -6.263 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.297 -10.568 -8.206 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.235 -8.467 -7.072 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.158 -10.454 -8.049 1.00 0.00 H new ATOM 90 N TYR A 7 -4.826 -3.610 -6.949 1.00 0.00 N ATOM 91 CA TYR A 7 -6.146 -3.031 -6.728 1.00 0.00 C ATOM 92 C TYR A 7 -7.060 -3.289 -7.922 1.00 0.00 C ATOM 93 O TYR A 7 -8.178 -3.779 -7.766 1.00 0.00 O ATOM 94 CB TYR A 7 -6.030 -1.527 -6.476 1.00 0.00 C ATOM 95 CG TYR A 7 -6.135 -1.148 -5.016 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.074 -1.750 -4.187 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.296 -0.187 -4.465 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.174 -1.407 -2.853 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.388 0.162 -3.132 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.328 -0.451 -2.330 1.00 0.00 C ATOM 101 OH TYR A 7 -6.424 -0.106 -1.001 1.00 0.00 O ATOM 0 H TYR A 7 -4.061 -2.936 -6.925 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.582 -3.507 -5.850 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.075 -1.174 -6.867 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.812 -1.012 -7.034 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.737 -2.499 -4.593 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.559 0.295 -5.090 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.910 -1.884 -2.223 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.728 0.911 -2.720 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.756 0.580 -0.792 1.00 0.00 H new ATOM 111 N GLU A 8 -6.575 -2.955 -9.114 1.00 0.00 N ATOM 112 CA GLU A 8 -7.349 -3.150 -10.335 1.00 0.00 C ATOM 113 C GLU A 8 -7.560 -4.636 -10.613 1.00 0.00 C ATOM 114 O GLU A 8 -8.472 -5.017 -11.346 1.00 0.00 O ATOM 115 CB GLU A 8 -6.643 -2.493 -11.522 1.00 0.00 C ATOM 116 CG GLU A 8 -5.999 -1.158 -11.185 1.00 0.00 C ATOM 117 CD GLU A 8 -5.577 -0.386 -12.420 1.00 0.00 C ATOM 118 OE1 GLU A 8 -5.221 -1.028 -13.430 1.00 0.00 O ATOM 119 OE2 GLU A 8 -5.604 0.862 -12.376 1.00 0.00 O ATOM 0 H GLU A 8 -5.651 -2.549 -9.260 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.324 -2.682 -10.197 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.877 -3.171 -11.899 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.364 -2.346 -12.327 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.700 -0.556 -10.607 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.128 -1.328 -10.552 1.00 0.00 H new ATOM 126 N MET A 9 -6.709 -5.469 -10.023 1.00 0.00 N ATOM 127 CA MET A 9 -6.803 -6.913 -10.207 1.00 0.00 C ATOM 128 C MET A 9 -7.882 -7.507 -9.307 1.00 0.00 C ATOM 129 O MET A 9 -8.752 -8.246 -9.768 1.00 0.00 O ATOM 130 CB MET A 9 -5.456 -7.575 -9.912 1.00 0.00 C ATOM 131 CG MET A 9 -4.267 -6.810 -10.473 1.00 0.00 C ATOM 132 SD MET A 9 -4.273 -6.742 -12.274 1.00 0.00 S ATOM 133 CE MET A 9 -2.531 -6.490 -12.609 1.00 0.00 C ATOM 0 H MET A 9 -5.947 -5.170 -9.414 1.00 0.00 H new ATOM 0 HA MET A 9 -7.075 -7.105 -11.245 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.338 -7.674 -8.833 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.457 -8.583 -10.326 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.272 -5.795 -10.075 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.344 -7.281 -10.134 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.373 -6.427 -13.686 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.200 -5.564 -12.139 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.958 -7.326 -12.206 1.00 0.00 H new ATOM 143 N LEU A 10 -7.819 -7.179 -8.021 1.00 0.00 N ATOM 144 CA LEU A 10 -8.791 -7.681 -7.055 1.00 0.00 C ATOM 145 C LEU A 10 -10.133 -6.974 -7.217 1.00 0.00 C ATOM 146 O LEU A 10 -11.190 -7.596 -7.110 1.00 0.00 O ATOM 147 CB LEU A 10 -8.269 -7.489 -5.630 1.00 0.00 C ATOM 148 CG LEU A 10 -6.848 -7.986 -5.363 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.156 -7.099 -4.341 1.00 0.00 C ATOM 150 CD2 LEU A 10 -6.869 -9.432 -4.890 1.00 0.00 C ATOM 0 H LEU A 10 -7.106 -6.568 -7.623 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.936 -8.745 -7.241 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.312 -6.427 -5.389 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.946 -7.999 -4.945 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.285 -7.938 -6.295 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.146 -7.468 -4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.108 -6.078 -4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.717 -7.114 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.849 -9.769 -4.705 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.448 -9.505 -3.970 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.325 -10.059 -5.656 1.00 0.00 H new ATOM 162 N ALA A 11 -10.083 -5.672 -7.477 1.00 0.00 N ATOM 163 CA ALA A 11 -11.295 -4.882 -7.658 1.00 0.00 C ATOM 164 C ALA A 11 -11.918 -5.138 -9.026 1.00 0.00 C ATOM 165 O ALA A 11 -12.997 -5.720 -9.128 1.00 0.00 O ATOM 166 CB ALA A 11 -10.990 -3.401 -7.483 1.00 0.00 C ATOM 0 H ALA A 11 -9.216 -5.142 -7.567 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.015 -5.186 -6.898 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.904 -2.823 -7.621 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.597 -3.226 -6.481 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.250 -3.092 -8.222 1.00 0.00 H new ATOM 172 N ALA A 12 -11.231 -4.698 -10.075 1.00 0.00 N ATOM 173 CA ALA A 12 -11.717 -4.881 -11.437 1.00 0.00 C ATOM 174 C ALA A 12 -11.595 -6.337 -11.873 1.00 0.00 C ATOM 175 O ALA A 12 -10.606 -7.004 -11.571 1.00 0.00 O ATOM 176 CB ALA A 12 -10.956 -3.976 -12.395 1.00 0.00 C ATOM 0 H ALA A 12 -10.336 -4.212 -10.008 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.773 -4.610 -11.459 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.329 -4.123 -13.408 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.099 -2.935 -12.103 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.894 -4.220 -12.360 1.00 0.00 H new ATOM 182 N ARG A 13 -12.608 -6.824 -12.583 1.00 0.00 N ATOM 183 CA ARG A 13 -12.614 -8.202 -13.058 1.00 0.00 C ATOM 184 C ARG A 13 -11.787 -8.342 -14.333 1.00 0.00 C ATOM 185 O ARG A 13 -11.703 -9.423 -14.916 1.00 0.00 O ATOM 186 CB ARG A 13 -14.048 -8.669 -13.315 1.00 0.00 C ATOM 187 CG ARG A 13 -15.046 -8.165 -12.285 1.00 0.00 C ATOM 188 CD ARG A 13 -14.638 -8.560 -10.874 1.00 0.00 C ATOM 189 NE ARG A 13 -15.755 -9.115 -10.116 1.00 0.00 N ATOM 190 CZ ARG A 13 -16.309 -10.293 -10.379 1.00 0.00 C ATOM 191 NH1 ARG A 13 -15.850 -11.037 -11.377 1.00 0.00 N ATOM 192 NH2 ARG A 13 -17.323 -10.730 -9.644 1.00 0.00 N ATOM 0 H ARG A 13 -13.434 -6.285 -12.842 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.168 -8.828 -12.285 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.359 -8.333 -14.304 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -14.070 -9.759 -13.327 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -15.123 -7.080 -12.352 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.034 -8.569 -12.506 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.833 -9.293 -10.921 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.244 -7.687 -10.353 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.131 -8.568 -9.342 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.070 -10.705 -11.944 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.277 -11.941 -11.577 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.678 -10.161 -8.876 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -17.747 -11.635 -9.847 1.00 0.00 H new ATOM 206 N LYS A 14 -11.177 -7.241 -14.760 1.00 0.00 N ATOM 207 CA LYS A 14 -10.355 -7.239 -15.964 1.00 0.00 C ATOM 208 C LYS A 14 -9.173 -8.192 -15.818 1.00 0.00 C ATOM 209 O LYS A 14 -8.556 -8.588 -16.806 1.00 0.00 O ATOM 210 CB LYS A 14 -9.851 -5.825 -16.260 1.00 0.00 C ATOM 211 CG LYS A 14 -10.957 -4.787 -16.332 1.00 0.00 C ATOM 212 CD LYS A 14 -11.847 -5.004 -17.545 1.00 0.00 C ATOM 213 CE LYS A 14 -13.292 -4.634 -17.249 1.00 0.00 C ATOM 214 NZ LYS A 14 -13.545 -3.180 -17.450 1.00 0.00 N ATOM 0 H LYS A 14 -11.237 -6.338 -14.289 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.972 -7.579 -16.795 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.140 -5.533 -15.487 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.309 -5.832 -17.206 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.559 -4.832 -15.425 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.519 -3.790 -16.374 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.480 -4.405 -18.379 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.794 -6.048 -17.855 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.954 -5.210 -17.895 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.533 -4.906 -16.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.541 -2.968 -17.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.932 -2.630 -16.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.339 -2.925 -18.437 1.00 0.00 H new ATOM 228 N LYS A 15 -8.864 -8.558 -14.579 1.00 0.00 N ATOM 229 CA LYS A 15 -7.758 -9.467 -14.302 1.00 0.00 C ATOM 230 C LYS A 15 -7.971 -10.810 -14.995 1.00 0.00 C ATOM 231 O LYS A 15 -7.127 -11.259 -15.771 1.00 0.00 O ATOM 232 CB LYS A 15 -7.609 -9.677 -12.794 1.00 0.00 C ATOM 233 CG LYS A 15 -6.378 -10.482 -12.411 1.00 0.00 C ATOM 234 CD LYS A 15 -6.692 -11.965 -12.306 1.00 0.00 C ATOM 235 CE LYS A 15 -7.046 -12.361 -10.881 1.00 0.00 C ATOM 236 NZ LYS A 15 -5.906 -12.146 -9.947 1.00 0.00 N ATOM 0 H LYS A 15 -9.365 -8.239 -13.750 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.845 -9.018 -14.692 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.565 -8.705 -12.303 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.497 -10.185 -12.417 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.595 -10.327 -13.153 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.989 -10.123 -11.458 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.521 -12.210 -12.969 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.832 -12.545 -12.643 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.905 -11.780 -10.545 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.342 -13.410 -10.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.956 -12.839 -9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.009 -12.264 -10.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.956 -11.184 -9.554 1.00 0.00 H new ATOM 250 N ARG A 16 -9.103 -11.444 -14.710 1.00 0.00 N ATOM 251 CA ARG A 16 -9.426 -12.735 -15.306 1.00 0.00 C ATOM 252 C ARG A 16 -9.523 -12.624 -16.824 1.00 0.00 C ATOM 253 O ARG A 16 -9.454 -13.626 -17.536 1.00 0.00 O ATOM 254 CB ARG A 16 -10.743 -13.268 -14.737 1.00 0.00 C ATOM 255 CG ARG A 16 -11.972 -12.558 -15.281 1.00 0.00 C ATOM 256 CD ARG A 16 -13.019 -12.350 -14.198 1.00 0.00 C ATOM 257 NE ARG A 16 -14.368 -12.636 -14.679 1.00 0.00 N ATOM 258 CZ ARG A 16 -14.796 -13.855 -14.989 1.00 0.00 C ATOM 259 NH1 ARG A 16 -13.984 -14.896 -14.869 1.00 0.00 N ATOM 260 NH2 ARG A 16 -16.038 -14.034 -15.421 1.00 0.00 N ATOM 0 H ARG A 16 -9.812 -11.085 -14.070 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.624 -13.431 -15.061 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.821 -14.332 -14.959 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.727 -13.169 -13.652 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.682 -11.594 -15.698 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.400 -13.142 -16.096 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.793 -12.993 -13.347 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.972 -11.321 -13.841 1.00 0.00 H new ATOM 0 HE ARG A 16 -15.018 -11.857 -14.783 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -13.029 -14.762 -14.538 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -14.315 -15.831 -15.108 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -16.665 -13.235 -15.515 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -16.365 -14.970 -15.659 1.00 0.00 H new ATOM 274 N ILE A 17 -9.685 -11.399 -17.313 1.00 0.00 N ATOM 275 CA ILE A 17 -9.791 -11.157 -18.747 1.00 0.00 C ATOM 276 C ILE A 17 -8.415 -11.128 -19.403 1.00 0.00 C ATOM 277 O ILE A 17 -8.159 -11.851 -20.366 1.00 0.00 O ATOM 278 CB ILE A 17 -10.516 -9.830 -19.042 1.00 0.00 C ATOM 279 CG1 ILE A 17 -11.817 -9.746 -18.241 1.00 0.00 C ATOM 280 CG2 ILE A 17 -10.795 -9.700 -20.532 1.00 0.00 C ATOM 281 CD1 ILE A 17 -12.768 -10.890 -18.511 1.00 0.00 C ATOM 0 H ILE A 17 -9.746 -10.559 -16.738 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.372 -11.980 -19.164 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.871 -9.005 -18.739 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -11.579 -9.726 -17.178 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.317 -8.806 -18.474 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.308 -8.758 -20.725 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.854 -9.721 -21.082 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.424 -10.529 -20.858 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -13.668 -10.765 -17.909 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.036 -10.899 -19.567 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.286 -11.833 -18.251 1.00 0.00 H new ATOM 293 N SER A 18 -7.530 -10.289 -18.873 1.00 0.00 N ATOM 294 CA SER A 18 -6.179 -10.164 -19.408 1.00 0.00 C ATOM 295 C SER A 18 -5.282 -11.282 -18.886 1.00 0.00 C ATOM 296 O SER A 18 -4.095 -11.341 -19.205 1.00 0.00 O ATOM 297 CB SER A 18 -5.586 -8.803 -19.039 1.00 0.00 C ATOM 298 OG SER A 18 -5.273 -8.741 -17.658 1.00 0.00 O ATOM 0 H SER A 18 -7.724 -9.686 -18.074 1.00 0.00 H new ATOM 0 HA SER A 18 -6.235 -10.245 -20.494 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.686 -8.623 -19.628 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.295 -8.014 -19.290 1.00 0.00 H new ATOM 0 HG SER A 18 -4.894 -7.862 -17.448 1.00 0.00 H new ATOM 304 N VAL A 19 -5.860 -12.168 -18.080 1.00 0.00 N ATOM 305 CA VAL A 19 -5.115 -13.285 -17.513 1.00 0.00 C ATOM 306 C VAL A 19 -4.530 -14.168 -18.610 1.00 0.00 C ATOM 307 O VAL A 19 -5.095 -14.283 -19.697 1.00 0.00 O ATOM 308 CB VAL A 19 -6.004 -14.145 -16.596 1.00 0.00 C ATOM 309 CG1 VAL A 19 -6.945 -15.010 -17.422 1.00 0.00 C ATOM 310 CG2 VAL A 19 -5.149 -15.002 -15.676 1.00 0.00 C ATOM 0 H VAL A 19 -6.842 -12.133 -17.806 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.304 -12.858 -16.923 1.00 0.00 H new ATOM 0 HB VAL A 19 -6.608 -13.481 -15.978 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.565 -15.611 -16.757 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.582 -14.372 -18.035 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.363 -15.668 -18.067 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.794 -15.603 -15.035 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.517 -15.659 -16.274 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.522 -14.359 -15.059 1.00 0.00 H new ATOM 320 N LYS A 20 -3.394 -14.792 -18.316 1.00 0.00 N ATOM 321 CA LYS A 20 -2.732 -15.667 -19.276 1.00 0.00 C ATOM 322 C LYS A 20 -3.433 -17.020 -19.353 1.00 0.00 C ATOM 323 O LYS A 20 -3.215 -17.792 -20.287 1.00 0.00 O ATOM 324 CB LYS A 20 -1.264 -15.864 -18.889 1.00 0.00 C ATOM 325 CG LYS A 20 -0.492 -14.563 -18.751 1.00 0.00 C ATOM 326 CD LYS A 20 -0.101 -13.999 -20.107 1.00 0.00 C ATOM 327 CE LYS A 20 0.962 -12.919 -19.976 1.00 0.00 C ATOM 328 NZ LYS A 20 1.324 -12.335 -21.297 1.00 0.00 N ATOM 0 H LYS A 20 -2.913 -14.708 -17.421 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.784 -15.194 -20.257 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.215 -16.408 -17.945 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.779 -16.487 -19.641 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.099 -13.834 -18.214 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.404 -14.732 -18.154 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.271 -14.802 -20.743 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.982 -13.586 -20.598 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.599 -12.130 -19.317 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.852 -13.340 -19.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.051 -11.603 -21.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.694 -13.083 -21.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.480 -11.910 -21.732 1.00 0.00 H new ATOM 342 N LYS A 21 -4.277 -17.300 -18.366 1.00 0.00 N ATOM 343 CA LYS A 21 -5.014 -18.558 -18.323 1.00 0.00 C ATOM 344 C LYS A 21 -5.897 -18.714 -19.557 1.00 0.00 C ATOM 345 O LYS A 21 -5.949 -19.783 -20.164 1.00 0.00 O ATOM 346 CB LYS A 21 -5.871 -18.628 -17.057 1.00 0.00 C ATOM 347 CG LYS A 21 -6.535 -19.977 -16.846 1.00 0.00 C ATOM 348 CD LYS A 21 -7.778 -19.857 -15.980 1.00 0.00 C ATOM 349 CE LYS A 21 -8.999 -19.484 -16.807 1.00 0.00 C ATOM 350 NZ LYS A 21 -10.205 -19.285 -15.956 1.00 0.00 N ATOM 0 H LYS A 21 -4.468 -16.673 -17.585 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.291 -19.373 -18.310 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.247 -18.401 -16.193 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.640 -17.857 -17.106 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.803 -20.407 -17.811 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.829 -20.662 -16.377 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.959 -20.802 -15.468 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.615 -19.103 -15.210 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.794 -18.571 -17.366 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.196 -20.268 -17.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.016 -19.032 -16.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.416 -20.164 -15.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.027 -18.520 -15.275 1.00 0.00 H new ATOM 364 N LYS A 22 -6.589 -17.640 -19.923 1.00 0.00 N ATOM 365 CA LYS A 22 -7.469 -17.656 -21.086 1.00 0.00 C ATOM 366 C LYS A 22 -6.683 -17.962 -22.357 1.00 0.00 C ATOM 367 O LYS A 22 -7.254 -18.380 -23.364 1.00 0.00 O ATOM 368 CB LYS A 22 -8.186 -16.312 -21.227 1.00 0.00 C ATOM 369 CG LYS A 22 -7.244 -15.140 -21.445 1.00 0.00 C ATOM 370 CD LYS A 22 -7.698 -14.268 -22.604 1.00 0.00 C ATOM 371 CE LYS A 22 -6.775 -13.075 -22.799 1.00 0.00 C ATOM 372 NZ LYS A 22 -7.383 -12.041 -23.681 1.00 0.00 N ATOM 0 H LYS A 22 -6.557 -16.747 -19.431 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.210 -18.442 -20.940 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.883 -16.368 -22.063 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.778 -16.130 -20.330 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.191 -14.540 -20.536 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.238 -15.512 -21.640 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.726 -14.861 -23.518 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.714 -13.917 -22.421 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.542 -12.634 -21.830 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.833 -13.412 -23.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.723 -11.245 -23.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.582 -12.454 -24.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.269 -11.701 -23.257 1.00 0.00 H new ATOM 386 N GLN A 23 -5.372 -17.751 -22.303 1.00 0.00 N ATOM 387 CA GLN A 23 -4.510 -18.005 -23.451 1.00 0.00 C ATOM 388 C GLN A 23 -4.197 -19.492 -23.578 1.00 0.00 C ATOM 389 O GLN A 23 -4.359 -20.080 -24.647 1.00 0.00 O ATOM 390 CB GLN A 23 -3.210 -17.208 -23.325 1.00 0.00 C ATOM 391 CG GLN A 23 -3.428 -15.724 -23.077 1.00 0.00 C ATOM 392 CD GLN A 23 -3.864 -14.981 -24.324 1.00 0.00 C ATOM 393 OE1 GLN A 23 -5.101 -15.211 -24.749 1.00 0.00 O flip ATOM 394 NE2 GLN A 23 -3.097 -14.209 -24.900 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.884 -17.405 -21.477 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.039 -17.685 -24.349 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.618 -17.621 -22.508 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.627 -17.334 -24.237 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.182 -15.596 -22.301 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -2.505 -15.283 -22.700 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.155 -14.062 -24.538 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.404 -13.716 -25.739 1.00 0.00 H new ATOM 403 N GLU A 24 -3.749 -20.094 -22.481 1.00 0.00 N ATOM 404 CA GLU A 24 -3.413 -21.513 -22.472 1.00 0.00 C ATOM 405 C GLU A 24 -4.645 -22.366 -22.762 1.00 0.00 C ATOM 406 O GLU A 24 -5.741 -22.074 -22.283 1.00 0.00 O ATOM 407 CB GLU A 24 -2.812 -21.909 -21.122 1.00 0.00 C ATOM 408 CG GLU A 24 -1.552 -21.138 -20.767 1.00 0.00 C ATOM 409 CD GLU A 24 -0.356 -21.559 -21.600 1.00 0.00 C ATOM 410 OE1 GLU A 24 -0.454 -22.586 -22.302 1.00 0.00 O ATOM 411 OE2 GLU A 24 0.677 -20.859 -21.549 1.00 0.00 O ATOM 0 H GLU A 24 -3.610 -19.622 -21.588 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.677 -21.690 -23.256 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.557 -21.751 -20.342 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.584 -22.975 -21.134 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.731 -20.072 -20.908 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.325 -21.286 -19.711 1.00 0.00 H new ATOM 418 N GLN A 25 -4.456 -23.420 -23.549 1.00 0.00 N ATOM 419 CA GLN A 25 -5.552 -24.314 -23.904 1.00 0.00 C ATOM 420 C GLN A 25 -6.010 -25.120 -22.693 1.00 0.00 C ATOM 421 O GLN A 25 -5.293 -25.261 -21.703 1.00 0.00 O ATOM 422 CB GLN A 25 -5.123 -25.259 -25.028 1.00 0.00 C ATOM 423 CG GLN A 25 -5.392 -24.710 -26.420 1.00 0.00 C ATOM 424 CD GLN A 25 -4.266 -23.831 -26.928 1.00 0.00 C ATOM 425 OE1 GLN A 25 -3.089 -24.125 -26.716 1.00 0.00 O ATOM 426 NE2 GLN A 25 -4.622 -22.745 -27.604 1.00 0.00 N ATOM 0 H GLN A 25 -3.555 -23.676 -23.953 1.00 0.00 H new ATOM 0 HA GLN A 25 -6.387 -23.705 -24.250 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.058 -25.469 -24.929 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.647 -26.208 -24.913 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.540 -25.540 -27.111 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.319 -24.136 -26.407 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.610 -22.540 -27.756 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.908 -22.116 -27.971 1.00 0.00 H new ATOM 435 N PRO A 26 -7.235 -25.662 -22.772 1.00 0.00 N ATOM 436 CA PRO A 26 -7.817 -26.464 -21.692 1.00 0.00 C ATOM 437 C PRO A 26 -7.123 -27.812 -21.532 1.00 0.00 C ATOM 438 O PRO A 26 -6.534 -28.098 -20.489 1.00 0.00 O ATOM 439 CB PRO A 26 -9.268 -26.658 -22.137 1.00 0.00 C ATOM 440 CG PRO A 26 -9.230 -26.531 -23.621 1.00 0.00 C ATOM 441 CD PRO A 26 -8.145 -25.535 -23.923 1.00 0.00 C ATOM 0 HA PRO A 26 -7.716 -25.977 -20.722 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.648 -27.633 -21.833 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -9.922 -25.908 -21.692 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -9.019 -27.492 -24.090 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -10.191 -26.191 -24.008 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.640 -25.763 -24.862 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.541 -24.524 -24.012 1.00 0.00 H new TER 449 PRO A 26