USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 146:sc= 0 (180deg=-0.47) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.368 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.613 6.761 -6.461 1.00 0.00 N ATOM 2 CA MET A 1 -10.229 8.101 -6.717 1.00 0.00 C ATOM 3 C MET A 1 -11.735 8.051 -6.416 1.00 0.00 C ATOM 4 O MET A 1 -12.496 7.477 -7.174 1.00 0.00 O ATOM 5 CB MET A 1 -9.982 8.402 -8.203 1.00 0.00 C ATOM 6 CG MET A 1 -8.574 8.978 -8.398 1.00 0.00 C ATOM 7 SD MET A 1 -8.530 10.693 -7.818 1.00 0.00 S ATOM 8 CE MET A 1 -6.745 10.941 -7.973 1.00 0.00 C ATOM 0 H1 MET A 1 -8.843 6.597 -7.141 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.232 6.733 -5.494 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.335 6.020 -6.571 1.00 0.00 H new ATOM 0 HA MET A 1 -9.798 8.875 -6.082 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.095 7.491 -8.790 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.726 9.110 -8.567 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.847 8.380 -7.849 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.295 8.933 -9.451 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.490 11.954 -7.661 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.222 10.224 -7.340 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.446 10.795 -9.011 1.00 0.00 H new ATOM 20 N ASP A 2 -12.148 8.646 -5.313 1.00 0.00 N ATOM 21 CA ASP A 2 -13.593 8.673 -4.893 1.00 0.00 C ATOM 22 C ASP A 2 -14.104 7.257 -4.566 1.00 0.00 C ATOM 23 O ASP A 2 -14.238 6.907 -3.406 1.00 0.00 O ATOM 24 CB ASP A 2 -14.370 9.324 -6.052 1.00 0.00 C ATOM 25 CG ASP A 2 -15.609 10.037 -5.508 1.00 0.00 C ATOM 26 OD1 ASP A 2 -16.624 9.380 -5.344 1.00 0.00 O ATOM 27 OD2 ASP A 2 -15.520 11.228 -5.266 1.00 0.00 O ATOM 0 H ASP A 2 -11.522 9.128 -4.668 1.00 0.00 H new ATOM 0 HA ASP A 2 -13.731 9.248 -3.977 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.731 10.034 -6.577 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.665 8.565 -6.776 1.00 0.00 H new ATOM 32 N ARG A 3 -14.380 6.444 -5.563 1.00 0.00 N ATOM 33 CA ARG A 3 -14.873 5.051 -5.306 1.00 0.00 C ATOM 34 C ARG A 3 -13.673 4.111 -5.095 1.00 0.00 C ATOM 35 O ARG A 3 -13.397 3.231 -5.893 1.00 0.00 O ATOM 36 CB ARG A 3 -15.725 4.659 -6.532 1.00 0.00 C ATOM 37 CG ARG A 3 -14.921 4.747 -7.843 1.00 0.00 C ATOM 38 CD ARG A 3 -15.512 5.835 -8.748 1.00 0.00 C ATOM 39 NE ARG A 3 -15.369 5.321 -10.143 1.00 0.00 N ATOM 40 CZ ARG A 3 -16.430 5.098 -10.877 1.00 0.00 C ATOM 41 NH1 ARG A 3 -17.179 6.102 -11.263 1.00 0.00 N ATOM 42 NH2 ARG A 3 -16.740 3.874 -11.224 1.00 0.00 N ATOM 0 H ARG A 3 -14.284 6.689 -6.549 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.480 4.981 -4.403 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -16.100 3.644 -6.404 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -16.594 5.314 -6.595 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -13.877 4.971 -7.625 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -14.940 3.786 -8.356 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -16.558 6.021 -8.505 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -14.982 6.779 -8.622 1.00 0.00 H new ATOM 0 HE ARG A 3 -14.440 5.143 -10.526 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -16.935 7.054 -10.992 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.006 5.931 -11.835 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.155 3.095 -10.922 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.567 3.700 -11.796 1.00 0.00 H new ATOM 56 N GLU A 4 -12.959 4.317 -4.014 1.00 0.00 N ATOM 57 CA GLU A 4 -11.763 3.482 -3.696 1.00 0.00 C ATOM 58 C GLU A 4 -11.475 3.563 -2.190 1.00 0.00 C ATOM 59 O GLU A 4 -11.474 2.557 -1.515 1.00 0.00 O ATOM 60 CB GLU A 4 -10.639 4.108 -4.530 1.00 0.00 C ATOM 61 CG GLU A 4 -9.286 3.459 -4.215 1.00 0.00 C ATOM 62 CD GLU A 4 -8.193 4.524 -4.318 1.00 0.00 C ATOM 63 OE1 GLU A 4 -7.683 4.722 -5.408 1.00 0.00 O ATOM 64 OE2 GLU A 4 -7.892 5.131 -3.304 1.00 0.00 O ATOM 0 H GLU A 4 -13.161 5.044 -3.327 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.887 2.424 -3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.862 3.993 -5.591 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.587 5.178 -4.330 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.299 3.027 -3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.087 2.645 -4.912 1.00 0.00 H new ATOM 71 N MET A 5 -11.237 4.751 -1.672 1.00 0.00 N ATOM 72 CA MET A 5 -10.946 4.931 -0.203 1.00 0.00 C ATOM 73 C MET A 5 -11.994 4.241 0.697 1.00 0.00 C ATOM 74 O MET A 5 -11.679 3.830 1.798 1.00 0.00 O ATOM 75 CB MET A 5 -10.934 6.451 0.043 1.00 0.00 C ATOM 76 CG MET A 5 -12.296 7.078 -0.297 1.00 0.00 C ATOM 77 SD MET A 5 -12.077 8.833 -0.683 1.00 0.00 S ATOM 78 CE MET A 5 -12.455 9.485 0.963 1.00 0.00 C ATOM 0 H MET A 5 -11.232 5.617 -2.212 1.00 0.00 H new ATOM 0 HA MET A 5 -9.993 4.467 0.052 1.00 0.00 H new ATOM 0 HB2 MET A 5 -10.688 6.652 1.086 1.00 0.00 H new ATOM 0 HB3 MET A 5 -10.155 6.914 -0.563 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.744 6.562 -1.146 1.00 0.00 H new ATOM 0 HG3 MET A 5 -12.981 6.963 0.543 1.00 0.00 H new ATOM 0 HE1 MET A 5 -12.377 10.572 0.950 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.468 9.197 1.245 1.00 0.00 H new ATOM 0 HE3 MET A 5 -11.748 9.079 1.686 1.00 0.00 H new ATOM 88 N ALA A 6 -13.223 4.116 0.241 1.00 0.00 N ATOM 89 CA ALA A 6 -14.292 3.457 1.061 1.00 0.00 C ATOM 90 C ALA A 6 -13.963 1.975 1.307 1.00 0.00 C ATOM 91 O ALA A 6 -14.044 1.503 2.426 1.00 0.00 O ATOM 92 CB ALA A 6 -15.579 3.594 0.240 1.00 0.00 C ATOM 0 H ALA A 6 -13.532 4.446 -0.673 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.385 3.920 2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.406 3.133 0.780 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -15.796 4.650 0.077 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -15.452 3.097 -0.722 1.00 0.00 H new ATOM 98 N ALA A 7 -13.597 1.245 0.276 1.00 0.00 N ATOM 99 CA ALA A 7 -13.262 -0.207 0.443 1.00 0.00 C ATOM 100 C ALA A 7 -11.797 -0.468 0.061 1.00 0.00 C ATOM 101 O ALA A 7 -11.041 -1.008 0.848 1.00 0.00 O ATOM 102 CB ALA A 7 -14.215 -0.955 -0.494 1.00 0.00 C ATOM 0 H ALA A 7 -13.516 1.596 -0.678 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.377 -0.536 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -14.027 -2.026 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -15.246 -0.748 -0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -14.052 -0.624 -1.519 1.00 0.00 H new ATOM 108 N SER A 8 -11.396 -0.086 -1.130 1.00 0.00 N ATOM 109 CA SER A 8 -9.978 -0.302 -1.571 1.00 0.00 C ATOM 110 C SER A 8 -9.048 0.732 -0.908 1.00 0.00 C ATOM 111 O SER A 8 -9.466 1.473 -0.034 1.00 0.00 O ATOM 112 CB SER A 8 -9.989 -0.129 -3.094 1.00 0.00 C ATOM 113 OG SER A 8 -9.276 -1.205 -3.693 1.00 0.00 O ATOM 0 H SER A 8 -11.994 0.369 -1.820 1.00 0.00 H new ATOM 0 HA SER A 8 -9.608 -1.287 -1.285 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.015 -0.107 -3.462 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.532 0.822 -3.367 1.00 0.00 H new ATOM 0 HG SER A 8 -9.282 -1.099 -4.667 1.00 0.00 H new ATOM 119 N ALA A 9 -7.794 0.777 -1.321 1.00 0.00 N ATOM 120 CA ALA A 9 -6.777 1.739 -0.760 1.00 0.00 C ATOM 121 C ALA A 9 -6.298 1.322 0.644 1.00 0.00 C ATOM 122 O ALA A 9 -5.107 1.224 0.869 1.00 0.00 O ATOM 123 CB ALA A 9 -7.427 3.131 -0.738 1.00 0.00 C ATOM 0 H ALA A 9 -7.423 0.165 -2.048 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.886 1.742 -1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.719 3.857 -0.337 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.706 3.418 -1.752 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.317 3.107 -0.110 1.00 0.00 H new ATOM 129 N GLY A 10 -7.200 1.079 1.578 1.00 0.00 N ATOM 130 CA GLY A 10 -6.799 0.671 2.967 1.00 0.00 C ATOM 131 C GLY A 10 -5.806 -0.499 2.923 1.00 0.00 C ATOM 132 O GLY A 10 -4.735 -0.425 3.499 1.00 0.00 O ATOM 0 H GLY A 10 -8.207 1.148 1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.348 1.518 3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.683 0.383 3.536 1.00 0.00 H new ATOM 136 N GLY A 11 -6.152 -1.568 2.240 1.00 0.00 N ATOM 137 CA GLY A 11 -5.235 -2.749 2.140 1.00 0.00 C ATOM 138 C GLY A 11 -3.929 -2.334 1.448 1.00 0.00 C ATOM 139 O GLY A 11 -2.855 -2.738 1.854 1.00 0.00 O ATOM 0 H GLY A 11 -7.037 -1.672 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.022 -3.141 3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.717 -3.549 1.578 1.00 0.00 H new ATOM 143 N ALA A 12 -4.024 -1.523 0.414 1.00 0.00 N ATOM 144 CA ALA A 12 -2.805 -1.053 -0.323 1.00 0.00 C ATOM 145 C ALA A 12 -1.889 -0.240 0.606 1.00 0.00 C ATOM 146 O ALA A 12 -0.683 -0.286 0.467 1.00 0.00 O ATOM 147 CB ALA A 12 -3.320 -0.178 -1.470 1.00 0.00 C ATOM 0 H ALA A 12 -4.906 -1.164 0.047 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.215 -1.892 -0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.476 0.198 -2.048 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.968 -0.770 -2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.883 0.662 -1.063 1.00 0.00 H new ATOM 153 N VAL A 13 -2.445 0.495 1.547 1.00 0.00 N ATOM 154 CA VAL A 13 -1.599 1.305 2.486 1.00 0.00 C ATOM 155 C VAL A 13 -0.805 0.358 3.398 1.00 0.00 C ATOM 156 O VAL A 13 0.383 0.538 3.592 1.00 0.00 O ATOM 157 CB VAL A 13 -2.573 2.177 3.301 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.816 2.947 4.389 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.266 3.186 2.377 1.00 0.00 C ATOM 0 H VAL A 13 -3.450 0.568 1.704 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.879 1.931 1.959 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.313 1.525 3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.517 3.559 4.957 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.325 2.242 5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.067 3.589 3.926 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.954 3.800 2.959 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.517 3.825 1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.821 2.652 1.606 1.00 0.00 H new ATOM 169 N PHE A 14 -1.448 -0.649 3.950 1.00 0.00 N ATOM 170 CA PHE A 14 -0.723 -1.610 4.845 1.00 0.00 C ATOM 171 C PHE A 14 0.258 -2.456 4.019 1.00 0.00 C ATOM 172 O PHE A 14 1.406 -2.610 4.392 1.00 0.00 O ATOM 173 CB PHE A 14 -1.801 -2.490 5.489 1.00 0.00 C ATOM 174 CG PHE A 14 -1.277 -3.055 6.791 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.462 -4.196 6.783 1.00 0.00 C ATOM 176 CD2 PHE A 14 -1.603 -2.439 8.006 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.025 -4.717 7.987 1.00 0.00 C ATOM 178 CE2 PHE A 14 -1.116 -2.961 9.210 1.00 0.00 C ATOM 179 CZ PHE A 14 -0.302 -4.100 9.201 1.00 0.00 C ATOM 0 H PHE A 14 -2.440 -0.845 3.819 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.139 -1.094 5.607 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.703 -1.905 5.670 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.077 -3.300 4.813 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.210 -4.673 5.847 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.231 -1.560 8.014 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.653 -5.595 7.980 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.368 -2.485 10.146 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.074 -4.503 10.130 1.00 0.00 H new ATOM 189 N VAL A 15 -0.184 -2.996 2.903 1.00 0.00 N ATOM 190 CA VAL A 15 0.723 -3.827 2.041 1.00 0.00 C ATOM 191 C VAL A 15 1.844 -2.933 1.487 1.00 0.00 C ATOM 192 O VAL A 15 2.999 -3.320 1.477 1.00 0.00 O ATOM 193 CB VAL A 15 -0.167 -4.390 0.918 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.689 -5.088 -0.147 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.148 -5.410 1.506 1.00 0.00 C ATOM 0 H VAL A 15 -1.136 -2.896 2.552 1.00 0.00 H new ATOM 0 HA VAL A 15 1.202 -4.640 2.587 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.710 -3.564 0.459 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.044 -5.480 -0.933 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.390 -4.373 -0.576 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.242 -5.908 0.311 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.778 -5.809 0.711 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.592 -6.224 1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.773 -4.924 2.255 1.00 0.00 H new ATOM 205 N GLY A 16 1.506 -1.743 1.041 1.00 0.00 N ATOM 206 CA GLY A 16 2.527 -0.796 0.494 1.00 0.00 C ATOM 207 C GLY A 16 3.515 -0.413 1.602 1.00 0.00 C ATOM 208 O GLY A 16 4.701 -0.302 1.352 1.00 0.00 O ATOM 0 H GLY A 16 0.551 -1.386 1.034 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.058 -1.258 -0.338 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.038 0.097 0.103 1.00 0.00 H new ATOM 212 N LEU A 17 3.031 -0.223 2.816 1.00 0.00 N ATOM 213 CA LEU A 17 3.928 0.143 3.965 1.00 0.00 C ATOM 214 C LEU A 17 4.954 -0.979 4.199 1.00 0.00 C ATOM 215 O LEU A 17 6.123 -0.712 4.404 1.00 0.00 O ATOM 216 CB LEU A 17 3.001 0.301 5.181 1.00 0.00 C ATOM 217 CG LEU A 17 3.813 0.680 6.429 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.252 1.966 7.042 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.723 -0.450 7.460 1.00 0.00 C ATOM 0 H LEU A 17 2.044 -0.307 3.058 1.00 0.00 H new ATOM 0 HA LEU A 17 4.489 1.059 3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.254 1.068 4.979 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.462 -0.630 5.359 1.00 0.00 H new ATOM 0 HG LEU A 17 4.853 0.837 6.144 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.831 2.230 7.927 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.314 2.774 6.313 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.210 1.811 7.324 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.299 -0.181 8.345 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.681 -0.606 7.739 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.125 -1.367 7.030 1.00 0.00 H new ATOM 231 N VAL A 18 4.523 -2.222 4.159 1.00 0.00 N ATOM 232 CA VAL A 18 5.469 -3.370 4.366 1.00 0.00 C ATOM 233 C VAL A 18 6.507 -3.375 3.230 1.00 0.00 C ATOM 234 O VAL A 18 7.680 -3.611 3.454 1.00 0.00 O ATOM 235 CB VAL A 18 4.595 -4.639 4.342 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.473 -5.894 4.360 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.680 -4.664 5.572 1.00 0.00 C ATOM 0 H VAL A 18 3.553 -2.491 3.991 1.00 0.00 H new ATOM 0 HA VAL A 18 6.019 -3.304 5.305 1.00 0.00 H new ATOM 0 HB VAL A 18 3.998 -4.626 3.430 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.840 -6.781 4.343 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.124 -5.895 3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.081 -5.900 5.265 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.065 -5.563 5.549 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.287 -4.662 6.477 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.037 -3.784 5.565 1.00 0.00 H new ATOM 247 N LEU A 19 6.072 -3.102 2.018 1.00 0.00 N ATOM 248 CA LEU A 19 7.006 -3.070 0.847 1.00 0.00 C ATOM 249 C LEU A 19 7.956 -1.868 0.971 1.00 0.00 C ATOM 250 O LEU A 19 9.138 -1.982 0.710 1.00 0.00 O ATOM 251 CB LEU A 19 6.115 -2.928 -0.399 1.00 0.00 C ATOM 252 CG LEU A 19 5.882 -4.290 -1.071 1.00 0.00 C ATOM 253 CD1 LEU A 19 7.211 -4.884 -1.548 1.00 0.00 C ATOM 254 CD2 LEU A 19 5.214 -5.259 -0.087 1.00 0.00 C ATOM 0 H LEU A 19 5.099 -2.898 1.791 1.00 0.00 H new ATOM 0 HA LEU A 19 7.621 -3.968 0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.158 -2.490 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.582 -2.244 -1.108 1.00 0.00 H new ATOM 0 HG LEU A 19 5.228 -4.141 -1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.029 -5.849 -2.022 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.674 -4.208 -2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.876 -5.018 -0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.054 -6.220 -0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.857 -5.396 0.782 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.255 -4.850 0.232 1.00 0.00 H new ATOM 266 N LEU A 20 7.436 -0.727 1.371 1.00 0.00 N ATOM 267 CA LEU A 20 8.285 0.499 1.526 1.00 0.00 C ATOM 268 C LEU A 20 9.367 0.270 2.593 1.00 0.00 C ATOM 269 O LEU A 20 10.475 0.755 2.454 1.00 0.00 O ATOM 270 CB LEU A 20 7.331 1.625 1.945 1.00 0.00 C ATOM 271 CG LEU A 20 7.961 2.989 1.634 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.036 3.203 0.118 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.106 4.097 2.255 1.00 0.00 C ATOM 0 H LEU A 20 6.451 -0.594 1.598 1.00 0.00 H new ATOM 0 HA LEU A 20 8.804 0.748 0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.383 1.524 1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.113 1.550 3.010 1.00 0.00 H new ATOM 0 HG LEU A 20 8.968 3.017 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.485 4.174 -0.091 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.645 2.418 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.032 3.169 -0.304 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.552 5.067 2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.100 4.057 1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.057 3.957 3.335 1.00 0.00 H new ATOM 285 N THR A 21 9.063 -0.466 3.641 1.00 0.00 N ATOM 286 CA THR A 21 10.085 -0.731 4.706 1.00 0.00 C ATOM 287 C THR A 21 11.192 -1.647 4.150 1.00 0.00 C ATOM 288 O THR A 21 12.336 -1.550 4.556 1.00 0.00 O ATOM 289 CB THR A 21 9.326 -1.414 5.858 1.00 0.00 C ATOM 290 OG1 THR A 21 8.386 -0.501 6.411 1.00 0.00 O ATOM 291 CG2 THR A 21 10.298 -1.849 6.959 1.00 0.00 C ATOM 0 H THR A 21 8.151 -0.894 3.803 1.00 0.00 H new ATOM 0 HA THR A 21 10.569 0.184 5.049 1.00 0.00 H new ATOM 0 HB THR A 21 8.815 -2.292 5.464 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.587 -0.471 5.844 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.743 -2.330 7.765 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.023 -2.552 6.548 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.821 -0.976 7.349 1.00 0.00 H new ATOM 299 N LEU A 22 10.859 -2.524 3.224 1.00 0.00 N ATOM 300 CA LEU A 22 11.884 -3.444 2.634 1.00 0.00 C ATOM 301 C LEU A 22 12.875 -2.650 1.775 1.00 0.00 C ATOM 302 O LEU A 22 14.066 -2.714 2.003 1.00 0.00 O ATOM 303 CB LEU A 22 11.106 -4.445 1.771 1.00 0.00 C ATOM 304 CG LEU A 22 10.417 -5.483 2.664 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.210 -6.071 1.930 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.405 -6.605 2.997 1.00 0.00 C ATOM 0 H LEU A 22 9.916 -2.639 2.853 1.00 0.00 H new ATOM 0 HA LEU A 22 12.461 -3.952 3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.363 -3.920 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.783 -4.943 1.077 1.00 0.00 H new ATOM 0 HG LEU A 22 10.084 -5.004 3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.721 -6.809 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.506 -5.274 1.691 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.542 -6.550 1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.916 -7.344 3.632 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.738 -7.082 2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.265 -6.189 3.521 1.00 0.00 H new ATOM 318 N SER A 23 12.383 -1.907 0.799 1.00 0.00 N ATOM 319 CA SER A 23 13.259 -1.085 -0.106 1.00 0.00 C ATOM 320 C SER A 23 14.237 -1.975 -0.904 1.00 0.00 C ATOM 321 O SER A 23 15.261 -2.386 -0.386 1.00 0.00 O ATOM 322 CB SER A 23 14.012 -0.106 0.807 1.00 0.00 C ATOM 323 OG SER A 23 14.187 1.131 0.126 1.00 0.00 O ATOM 0 H SER A 23 11.387 -1.837 0.590 1.00 0.00 H new ATOM 0 HA SER A 23 12.666 -0.553 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.455 0.050 1.731 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.981 -0.522 1.085 1.00 0.00 H new ATOM 0 HG SER A 23 14.666 1.759 0.706 1.00 0.00 H new ATOM 329 N PRO A 24 13.894 -2.246 -2.150 1.00 0.00 N ATOM 330 CA PRO A 24 14.760 -3.092 -3.019 1.00 0.00 C ATOM 331 C PRO A 24 15.892 -2.240 -3.627 1.00 0.00 C ATOM 332 O PRO A 24 16.000 -2.105 -4.833 1.00 0.00 O ATOM 333 CB PRO A 24 13.791 -3.598 -4.089 1.00 0.00 C ATOM 334 CG PRO A 24 12.688 -2.588 -4.152 1.00 0.00 C ATOM 335 CD PRO A 24 12.687 -1.804 -2.865 1.00 0.00 C ATOM 0 HA PRO A 24 15.256 -3.907 -2.492 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.289 -3.693 -5.054 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.404 -4.584 -3.831 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.832 -1.921 -5.002 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.728 -3.084 -4.295 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.712 -0.731 -3.056 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.788 -2.003 -2.282 1.00 0.00 H new ATOM 343 N HIS A 25 16.728 -1.663 -2.784 1.00 0.00 N ATOM 344 CA HIS A 25 17.867 -0.801 -3.250 1.00 0.00 C ATOM 345 C HIS A 25 17.348 0.352 -4.132 1.00 0.00 C ATOM 346 O HIS A 25 17.944 0.698 -5.138 1.00 0.00 O ATOM 347 CB HIS A 25 18.816 -1.732 -4.021 1.00 0.00 C ATOM 348 CG HIS A 25 19.695 -2.477 -3.052 1.00 0.00 C ATOM 349 ND1 HIS A 25 19.215 -3.504 -2.252 1.00 0.00 N ATOM 350 CD2 HIS A 25 21.028 -2.353 -2.742 1.00 0.00 C ATOM 351 CE1 HIS A 25 20.241 -3.951 -1.508 1.00 0.00 C ATOM 352 NE2 HIS A 25 21.370 -3.285 -1.767 1.00 0.00 N ATOM 0 H HIS A 25 16.664 -1.758 -1.770 1.00 0.00 H new ATOM 0 HA HIS A 25 18.388 -0.330 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 25 18.241 -2.437 -4.621 1.00 0.00 H new ATOM 0 HB3 HIS A 25 19.429 -1.152 -4.711 1.00 0.00 H new ATOM 0 HD2 HIS A 25 21.707 -1.641 -3.187 1.00 0.00 H new ATOM 0 HE1 HIS A 25 20.162 -4.752 -0.788 1.00 0.00 H new ATOM 0 HE2 HIS A 25 22.286 -3.429 -1.341 1.00 0.00 H new ATOM 360 N TYR A 26 16.237 0.946 -3.751 1.00 0.00 N ATOM 361 CA TYR A 26 15.656 2.076 -4.540 1.00 0.00 C ATOM 362 C TYR A 26 15.543 3.324 -3.654 1.00 0.00 C ATOM 363 O TYR A 26 14.555 3.526 -2.966 1.00 0.00 O ATOM 364 CB TYR A 26 14.272 1.587 -4.993 1.00 0.00 C ATOM 365 CG TYR A 26 14.303 1.239 -6.464 1.00 0.00 C ATOM 366 CD1 TYR A 26 14.304 2.258 -7.424 1.00 0.00 C ATOM 367 CD2 TYR A 26 14.327 -0.102 -6.868 1.00 0.00 C ATOM 368 CE1 TYR A 26 14.329 1.938 -8.786 1.00 0.00 C ATOM 369 CE2 TYR A 26 14.353 -0.423 -8.231 1.00 0.00 C ATOM 370 CZ TYR A 26 14.353 0.598 -9.190 1.00 0.00 C ATOM 371 OH TYR A 26 14.378 0.284 -10.534 1.00 0.00 O ATOM 0 H TYR A 26 15.706 0.691 -2.918 1.00 0.00 H new ATOM 0 HA TYR A 26 16.274 2.351 -5.394 1.00 0.00 H new ATOM 0 HB2 TYR A 26 13.977 0.714 -4.410 1.00 0.00 H new ATOM 0 HB3 TYR A 26 13.526 2.360 -4.809 1.00 0.00 H new ATOM 0 HD1 TYR A 26 14.285 3.292 -7.113 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.325 -0.889 -6.128 1.00 0.00 H new ATOM 0 HE1 TYR A 26 14.330 2.725 -9.526 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.373 -1.457 -8.542 1.00 0.00 H new ATOM 0 HH TYR A 26 14.394 -0.690 -10.642 1.00 0.00 H new ATOM 381 N LYS A 27 16.552 4.160 -3.668 1.00 0.00 N ATOM 382 CA LYS A 27 16.532 5.402 -2.835 1.00 0.00 C ATOM 383 C LYS A 27 17.323 6.519 -3.532 1.00 0.00 C ATOM 384 O LYS A 27 18.466 6.285 -3.893 1.00 0.00 O ATOM 385 CB LYS A 27 17.184 5.010 -1.502 1.00 0.00 C ATOM 386 CG LYS A 27 16.733 5.972 -0.397 1.00 0.00 C ATOM 387 CD LYS A 27 17.916 6.826 0.072 1.00 0.00 C ATOM 388 CE LYS A 27 18.096 8.027 -0.865 1.00 0.00 C ATOM 389 NZ LYS A 27 18.809 9.065 -0.064 1.00 0.00 N ATOM 390 OXT LYS A 27 16.768 7.593 -3.692 1.00 0.00 O ATOM 0 H LYS A 27 17.396 4.033 -4.226 1.00 0.00 H new ATOM 0 HA LYS A 27 15.522 5.782 -2.684 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.910 3.988 -1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 27 18.270 5.035 -1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.934 6.615 -0.767 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.325 5.409 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 27 17.745 7.171 1.092 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.826 6.226 0.087 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.672 7.751 -1.748 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.133 8.397 -1.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.962 9.911 -0.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.236 9.317 0.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.727 8.691 0.250 1.00 0.00 H new TER 404 LYS A 27