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 Set 1.1: A 23 SER OG : rot 98:sc= 0.142 USER MOD Set 1.2: A 25 HIS : no HD1:sc= 0.0907 X(o=0.23,f=0.0042) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 179:sc= -0.663 (180deg=-0.663) USER MOD Single : A 8 SER OG : rot -130:sc= 0 USER MOD Single : A 21 THR OG1 : rot 81:sc= 0.51 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 -7.457 1.184 10.804 1.00 0.00 N ATOM 2 CA MET A 1 -8.725 1.932 10.534 1.00 0.00 C ATOM 3 C MET A 1 -8.406 3.412 10.279 1.00 0.00 C ATOM 4 O MET A 1 -7.960 4.113 11.169 1.00 0.00 O ATOM 5 CB MET A 1 -9.589 1.763 11.792 1.00 0.00 C ATOM 6 CG MET A 1 -10.487 0.530 11.648 1.00 0.00 C ATOM 7 SD MET A 1 -11.863 0.908 10.533 1.00 0.00 S ATOM 8 CE MET A 1 -12.387 -0.797 10.225 1.00 0.00 C ATOM 0 H1 MET A 1 -7.675 0.182 10.976 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.825 1.264 9.982 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.989 1.585 11.641 1.00 0.00 H new ATOM 0 HA MET A 1 -9.246 1.558 9.653 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.951 1.658 12.670 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.200 2.652 11.946 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.910 -0.309 11.259 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.868 0.229 12.624 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.241 -0.798 9.548 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.566 -1.354 9.774 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.670 -1.266 11.167 1.00 0.00 H new ATOM 20 N ASP A 2 -8.622 3.878 9.069 1.00 0.00 N ATOM 21 CA ASP A 2 -8.325 5.309 8.736 1.00 0.00 C ATOM 22 C ASP A 2 -9.501 5.937 7.972 1.00 0.00 C ATOM 23 O ASP A 2 -9.854 5.497 6.892 1.00 0.00 O ATOM 24 CB ASP A 2 -7.064 5.266 7.862 1.00 0.00 C ATOM 25 CG ASP A 2 -5.888 4.677 8.654 1.00 0.00 C ATOM 26 OD1 ASP A 2 -5.195 5.438 9.306 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.703 3.470 8.595 1.00 0.00 O ATOM 0 H ASP A 2 -8.993 3.326 8.296 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.175 5.916 9.629 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -7.250 4.664 6.972 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -6.815 6.271 7.521 1.00 0.00 H new ATOM 32 N ARG A 3 -10.100 6.963 8.534 1.00 0.00 N ATOM 33 CA ARG A 3 -11.259 7.642 7.862 1.00 0.00 C ATOM 34 C ARG A 3 -10.787 8.566 6.728 1.00 0.00 C ATOM 35 O ARG A 3 -11.492 8.732 5.750 1.00 0.00 O ATOM 36 CB ARG A 3 -11.963 8.457 8.954 1.00 0.00 C ATOM 37 CG ARG A 3 -12.987 7.575 9.672 1.00 0.00 C ATOM 38 CD ARG A 3 -13.215 8.104 11.090 1.00 0.00 C ATOM 39 NE ARG A 3 -13.775 6.949 11.849 1.00 0.00 N ATOM 40 CZ ARG A 3 -15.054 6.894 12.113 1.00 0.00 C ATOM 41 NH1 ARG A 3 -15.534 7.537 13.146 1.00 0.00 N ATOM 42 NH2 ARG A 3 -15.848 6.195 11.341 1.00 0.00 N ATOM 0 H ARG A 3 -9.835 7.362 9.435 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.926 6.909 7.408 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -11.231 8.837 9.667 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.458 9.322 8.514 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -13.927 7.568 9.120 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.632 6.545 9.710 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.284 8.454 11.535 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.905 8.948 11.090 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.158 6.200 12.163 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.911 8.080 13.744 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -16.532 7.496 13.354 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -15.468 5.696 10.537 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.847 6.150 11.544 1.00 0.00 H new ATOM 56 N GLU A 4 -9.617 9.160 6.852 1.00 0.00 N ATOM 57 CA GLU A 4 -9.098 10.076 5.779 1.00 0.00 C ATOM 58 C GLU A 4 -9.055 9.348 4.427 1.00 0.00 C ATOM 59 O GLU A 4 -9.455 9.897 3.416 1.00 0.00 O ATOM 60 CB GLU A 4 -7.685 10.483 6.216 1.00 0.00 C ATOM 61 CG GLU A 4 -7.758 11.510 7.356 1.00 0.00 C ATOM 62 CD GLU A 4 -8.220 12.865 6.813 1.00 0.00 C ATOM 63 OE1 GLU A 4 -7.386 13.587 6.290 1.00 0.00 O ATOM 64 OE2 GLU A 4 -9.398 13.157 6.930 1.00 0.00 O ATOM 0 H GLU A 4 -8.997 9.048 7.655 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.741 10.947 5.653 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.130 9.604 6.544 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.142 10.905 5.370 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.448 11.163 8.125 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.780 11.612 7.827 1.00 0.00 H new ATOM 71 N MET A 5 -8.585 8.121 4.405 1.00 0.00 N ATOM 72 CA MET A 5 -8.525 7.359 3.121 1.00 0.00 C ATOM 73 C MET A 5 -9.855 6.621 2.909 1.00 0.00 C ATOM 74 O MET A 5 -10.652 7.021 2.083 1.00 0.00 O ATOM 75 CB MET A 5 -7.355 6.377 3.264 1.00 0.00 C ATOM 76 CG MET A 5 -6.022 7.124 3.148 1.00 0.00 C ATOM 77 SD MET A 5 -5.229 7.212 4.774 1.00 0.00 S ATOM 78 CE MET A 5 -4.754 5.469 4.902 1.00 0.00 C ATOM 0 H MET A 5 -8.241 7.617 5.223 1.00 0.00 H new ATOM 0 HA MET A 5 -8.373 8.007 2.257 1.00 0.00 H new ATOM 0 HB2 MET A 5 -7.413 5.868 4.226 1.00 0.00 H new ATOM 0 HB3 MET A 5 -7.419 5.609 2.493 1.00 0.00 H new ATOM 0 HG2 MET A 5 -5.368 6.614 2.441 1.00 0.00 H new ATOM 0 HG3 MET A 5 -6.189 8.128 2.759 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.225 5.304 5.841 1.00 0.00 H new ATOM 0 HE2 MET A 5 -5.648 4.845 4.875 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.103 5.207 4.068 1.00 0.00 H new ATOM 88 N ALA A 6 -10.094 5.553 3.653 1.00 0.00 N ATOM 89 CA ALA A 6 -11.365 4.757 3.527 1.00 0.00 C ATOM 90 C ALA A 6 -11.599 4.241 2.089 1.00 0.00 C ATOM 91 O ALA A 6 -12.708 3.880 1.736 1.00 0.00 O ATOM 92 CB ALA A 6 -12.487 5.710 3.963 1.00 0.00 C ATOM 0 H ALA A 6 -9.446 5.196 4.355 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.324 3.860 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.446 5.197 3.897 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.315 6.028 4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.497 6.583 3.311 1.00 0.00 H new ATOM 98 N ALA A 7 -10.578 4.199 1.259 1.00 0.00 N ATOM 99 CA ALA A 7 -10.756 3.705 -0.147 1.00 0.00 C ATOM 100 C ALA A 7 -9.720 2.626 -0.520 1.00 0.00 C ATOM 101 O ALA A 7 -9.707 2.156 -1.643 1.00 0.00 O ATOM 102 CB ALA A 7 -10.578 4.951 -1.018 1.00 0.00 C ATOM 0 H ALA A 7 -9.629 4.486 1.496 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.728 3.230 -0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.693 4.681 -2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.330 5.693 -0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.584 5.368 -0.857 1.00 0.00 H new ATOM 108 N SER A 8 -8.861 2.222 0.393 1.00 0.00 N ATOM 109 CA SER A 8 -7.840 1.173 0.069 1.00 0.00 C ATOM 110 C SER A 8 -8.209 -0.172 0.720 1.00 0.00 C ATOM 111 O SER A 8 -7.341 -0.933 1.117 1.00 0.00 O ATOM 112 CB SER A 8 -6.524 1.722 0.629 1.00 0.00 C ATOM 113 OG SER A 8 -6.217 2.960 -0.009 1.00 0.00 O ATOM 0 H SER A 8 -8.825 2.576 1.349 1.00 0.00 H new ATOM 0 HA SER A 8 -7.774 0.977 -1.001 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.607 1.866 1.706 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.719 1.006 0.464 1.00 0.00 H new ATOM 0 HG SER A 8 -5.292 2.941 -0.332 1.00 0.00 H new ATOM 119 N ALA A 9 -9.496 -0.464 0.826 1.00 0.00 N ATOM 120 CA ALA A 9 -9.987 -1.747 1.441 1.00 0.00 C ATOM 121 C ALA A 9 -9.418 -1.992 2.854 1.00 0.00 C ATOM 122 O ALA A 9 -9.400 -3.119 3.314 1.00 0.00 O ATOM 123 CB ALA A 9 -9.547 -2.852 0.473 1.00 0.00 C ATOM 0 H ALA A 9 -10.241 0.152 0.502 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.068 -1.717 1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -9.870 -3.820 0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.996 -2.679 -0.505 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.461 -2.843 0.380 1.00 0.00 H new ATOM 129 N GLY A 10 -8.959 -0.961 3.541 1.00 0.00 N ATOM 130 CA GLY A 10 -8.391 -1.129 4.921 1.00 0.00 C ATOM 131 C GLY A 10 -7.315 -2.229 4.941 1.00 0.00 C ATOM 132 O GLY A 10 -7.281 -3.042 5.846 1.00 0.00 O ATOM 0 H GLY A 10 -8.956 -0.001 3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.960 -0.187 5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.189 -1.382 5.619 1.00 0.00 H new ATOM 136 N GLY A 11 -6.448 -2.254 3.952 1.00 0.00 N ATOM 137 CA GLY A 11 -5.375 -3.297 3.903 1.00 0.00 C ATOM 138 C GLY A 11 -4.302 -2.919 2.872 1.00 0.00 C ATOM 139 O GLY A 11 -3.125 -2.957 3.173 1.00 0.00 O ATOM 0 H GLY A 11 -6.440 -1.593 3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.920 -3.405 4.887 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.810 -4.263 3.646 1.00 0.00 H new ATOM 143 N ALA A 12 -4.705 -2.560 1.668 1.00 0.00 N ATOM 144 CA ALA A 12 -3.722 -2.174 0.596 1.00 0.00 C ATOM 145 C ALA A 12 -2.705 -1.143 1.117 1.00 0.00 C ATOM 146 O ALA A 12 -1.518 -1.269 0.874 1.00 0.00 O ATOM 147 CB ALA A 12 -4.563 -1.572 -0.535 1.00 0.00 C ATOM 0 H ALA A 12 -5.683 -2.518 1.381 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.144 -3.035 0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.909 -1.268 -1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.273 -2.316 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.106 -0.703 -0.162 1.00 0.00 H new ATOM 153 N VAL A 13 -3.168 -0.139 1.834 1.00 0.00 N ATOM 154 CA VAL A 13 -2.250 0.912 2.394 1.00 0.00 C ATOM 155 C VAL A 13 -1.163 0.253 3.262 1.00 0.00 C ATOM 156 O VAL A 13 -0.003 0.620 3.191 1.00 0.00 O ATOM 157 CB VAL A 13 -3.161 1.844 3.218 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.336 2.700 4.186 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.925 2.771 2.269 1.00 0.00 C ATOM 0 H VAL A 13 -4.154 -0.003 2.057 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.722 1.469 1.620 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.853 1.229 3.793 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.001 3.349 4.756 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.789 2.051 4.870 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.630 3.310 3.622 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.571 3.432 2.847 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.216 3.368 1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.533 2.174 1.589 1.00 0.00 H new ATOM 169 N PHE A 14 -1.534 -0.719 4.068 1.00 0.00 N ATOM 170 CA PHE A 14 -0.536 -1.420 4.939 1.00 0.00 C ATOM 171 C PHE A 14 0.431 -2.242 4.069 1.00 0.00 C ATOM 172 O PHE A 14 1.621 -2.260 4.320 1.00 0.00 O ATOM 173 CB PHE A 14 -1.359 -2.333 5.858 1.00 0.00 C ATOM 174 CG PHE A 14 -0.488 -2.854 6.979 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.359 -2.124 8.167 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.190 -4.071 6.830 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.446 -2.609 9.205 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.996 -4.556 7.869 1.00 0.00 C ATOM 179 CZ PHE A 14 1.124 -3.825 9.055 1.00 0.00 C ATOM 0 H PHE A 14 -2.492 -1.057 4.159 1.00 0.00 H new ATOM 0 HA PHE A 14 0.070 -0.722 5.517 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.205 -1.783 6.269 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.768 -3.166 5.286 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.881 -1.186 8.283 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.092 -4.635 5.914 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.544 -2.045 10.121 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.518 -5.494 7.754 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.746 -4.199 9.855 1.00 0.00 H new ATOM 189 N VAL A 15 -0.073 -2.912 3.052 1.00 0.00 N ATOM 190 CA VAL A 15 0.812 -3.732 2.154 1.00 0.00 C ATOM 191 C VAL A 15 1.864 -2.820 1.492 1.00 0.00 C ATOM 192 O VAL A 15 3.020 -3.187 1.376 1.00 0.00 O ATOM 193 CB VAL A 15 -0.123 -4.368 1.108 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.692 -5.148 0.070 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.092 -5.338 1.795 1.00 0.00 C ATOM 0 H VAL A 15 -1.063 -2.926 2.805 1.00 0.00 H new ATOM 0 HA VAL A 15 1.358 -4.503 2.698 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.678 -3.570 0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.018 -5.592 -0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.382 -4.471 -0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.256 -5.936 0.568 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.750 -5.784 1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.526 -6.124 2.296 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.689 -4.797 2.529 1.00 0.00 H new ATOM 205 N GLY A 16 1.466 -1.638 1.068 1.00 0.00 N ATOM 206 CA GLY A 16 2.424 -0.687 0.423 1.00 0.00 C ATOM 207 C GLY A 16 3.485 -0.249 1.442 1.00 0.00 C ATOM 208 O GLY A 16 4.643 -0.099 1.099 1.00 0.00 O ATOM 0 H GLY A 16 0.509 -1.293 1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.903 -1.163 -0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.888 0.184 0.045 1.00 0.00 H new ATOM 212 N LEU A 17 3.094 -0.050 2.685 1.00 0.00 N ATOM 213 CA LEU A 17 4.070 0.373 3.746 1.00 0.00 C ATOM 214 C LEU A 17 5.088 -0.747 4.009 1.00 0.00 C ATOM 215 O LEU A 17 6.268 -0.486 4.162 1.00 0.00 O ATOM 216 CB LEU A 17 3.240 0.649 5.008 1.00 0.00 C ATOM 217 CG LEU A 17 3.265 2.147 5.331 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.039 2.827 4.719 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.250 2.341 6.851 1.00 0.00 C ATOM 0 H LEU A 17 2.134 -0.164 3.010 1.00 0.00 H new ATOM 0 HA LEU A 17 4.631 1.256 3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.213 0.318 4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.639 0.080 5.848 1.00 0.00 H new ATOM 0 HG LEU A 17 4.169 2.591 4.915 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.060 3.892 4.951 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.049 2.691 3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.133 2.384 5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.268 3.406 7.082 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.346 1.895 7.266 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.125 1.860 7.288 1.00 0.00 H new ATOM 231 N VAL A 18 4.640 -1.986 4.055 1.00 0.00 N ATOM 232 CA VAL A 18 5.579 -3.131 4.299 1.00 0.00 C ATOM 233 C VAL A 18 6.591 -3.200 3.143 1.00 0.00 C ATOM 234 O VAL A 18 7.761 -3.457 3.356 1.00 0.00 O ATOM 235 CB VAL A 18 4.704 -4.394 4.365 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.587 -5.646 4.413 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.837 -4.354 5.629 1.00 0.00 C ATOM 0 H VAL A 18 3.663 -2.251 3.934 1.00 0.00 H new ATOM 0 HA VAL A 18 6.148 -3.022 5.222 1.00 0.00 H new ATOM 0 HB VAL A 18 4.071 -4.427 3.478 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.957 -6.534 4.460 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.208 -5.688 3.518 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.225 -5.607 5.296 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.218 -5.250 5.674 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.479 -4.312 6.509 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.197 -3.472 5.604 1.00 0.00 H new ATOM 247 N LEU A 19 6.143 -2.956 1.929 1.00 0.00 N ATOM 248 CA LEU A 19 7.062 -2.983 0.744 1.00 0.00 C ATOM 249 C LEU A 19 8.102 -1.860 0.889 1.00 0.00 C ATOM 250 O LEU A 19 9.264 -2.045 0.585 1.00 0.00 O ATOM 251 CB LEU A 19 6.158 -2.746 -0.474 1.00 0.00 C ATOM 252 CG LEU A 19 6.949 -2.965 -1.770 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.078 -3.705 -2.789 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.363 -1.611 -2.353 1.00 0.00 C ATOM 0 H LEU A 19 5.171 -2.738 1.709 1.00 0.00 H new ATOM 0 HA LEU A 19 7.608 -3.922 0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.305 -3.424 -0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.760 -1.732 -0.449 1.00 0.00 H new ATOM 0 HG LEU A 19 7.837 -3.558 -1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.644 -3.858 -3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.781 -4.671 -2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.188 -3.113 -3.005 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.925 -1.768 -3.274 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.473 -1.020 -2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.986 -1.080 -1.633 1.00 0.00 H new ATOM 266 N LEU A 20 7.683 -0.707 1.365 1.00 0.00 N ATOM 267 CA LEU A 20 8.628 0.443 1.555 1.00 0.00 C ATOM 268 C LEU A 20 9.616 0.133 2.695 1.00 0.00 C ATOM 269 O LEU A 20 10.741 0.598 2.685 1.00 0.00 O ATOM 270 CB LEU A 20 7.741 1.642 1.917 1.00 0.00 C ATOM 271 CG LEU A 20 8.505 2.951 1.677 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.566 3.994 1.065 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.047 3.477 3.009 1.00 0.00 C ATOM 0 H LEU A 20 6.718 -0.513 1.632 1.00 0.00 H new ATOM 0 HA LEU A 20 9.223 0.639 0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.832 1.627 1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.435 1.576 2.961 1.00 0.00 H new ATOM 0 HG LEU A 20 9.332 2.763 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.113 4.922 0.896 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.179 3.623 0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.736 4.181 1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.590 4.407 2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.218 3.660 3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.720 2.739 3.445 1.00 0.00 H new ATOM 285 N THR A 21 9.202 -0.651 3.667 1.00 0.00 N ATOM 286 CA THR A 21 10.102 -1.008 4.810 1.00 0.00 C ATOM 287 C THR A 21 10.689 -2.412 4.581 1.00 0.00 C ATOM 288 O THR A 21 10.817 -3.196 5.505 1.00 0.00 O ATOM 289 CB THR A 21 9.215 -0.974 6.071 1.00 0.00 C ATOM 290 OG1 THR A 21 8.423 0.208 6.083 1.00 0.00 O ATOM 291 CG2 THR A 21 10.091 -0.998 7.328 1.00 0.00 C ATOM 0 H THR A 21 8.269 -1.061 3.715 1.00 0.00 H new ATOM 0 HA THR A 21 10.941 -0.319 4.909 1.00 0.00 H new ATOM 0 HB THR A 21 8.564 -1.848 6.059 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.639 0.082 5.509 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.457 -0.974 8.214 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.691 -1.908 7.336 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.749 -0.129 7.329 1.00 0.00 H new ATOM 299 N LEU A 22 11.050 -2.737 3.357 1.00 0.00 N ATOM 300 CA LEU A 22 11.629 -4.084 3.064 1.00 0.00 C ATOM 301 C LEU A 22 13.049 -3.930 2.488 1.00 0.00 C ATOM 302 O LEU A 22 14.018 -4.111 3.204 1.00 0.00 O ATOM 303 CB LEU A 22 10.652 -4.727 2.065 1.00 0.00 C ATOM 304 CG LEU A 22 11.138 -6.129 1.669 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.338 -7.190 2.431 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.938 -6.330 0.165 1.00 0.00 C ATOM 0 H LEU A 22 10.966 -2.121 2.548 1.00 0.00 H new ATOM 0 HA LEU A 22 11.737 -4.709 3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.658 -4.791 2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.565 -4.101 1.177 1.00 0.00 H new ATOM 0 HG LEU A 22 12.195 -6.226 1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.687 -8.183 2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.477 -7.050 3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.280 -7.093 2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.282 -7.325 -0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.880 -6.229 -0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.509 -5.579 -0.381 1.00 0.00 H new ATOM 318 N SER A 23 13.185 -3.599 1.220 1.00 0.00 N ATOM 319 CA SER A 23 14.549 -3.436 0.611 1.00 0.00 C ATOM 320 C SER A 23 14.456 -2.758 -0.768 1.00 0.00 C ATOM 321 O SER A 23 13.563 -3.066 -1.537 1.00 0.00 O ATOM 322 CB SER A 23 15.137 -4.850 0.472 1.00 0.00 C ATOM 323 OG SER A 23 14.167 -5.745 -0.068 1.00 0.00 O ATOM 0 H SER A 23 12.408 -3.435 0.580 1.00 0.00 H new ATOM 0 HA SER A 23 15.179 -2.804 1.236 1.00 0.00 H new ATOM 0 HB2 SER A 23 16.015 -4.823 -0.174 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.469 -5.209 1.446 1.00 0.00 H new ATOM 0 HG SER A 23 14.309 -5.838 -1.033 1.00 0.00 H new ATOM 329 N PRO A 24 15.383 -1.857 -1.040 1.00 0.00 N ATOM 330 CA PRO A 24 15.393 -1.139 -2.346 1.00 0.00 C ATOM 331 C PRO A 24 15.939 -2.059 -3.453 1.00 0.00 C ATOM 332 O PRO A 24 17.130 -2.098 -3.712 1.00 0.00 O ATOM 333 CB PRO A 24 16.315 0.055 -2.093 1.00 0.00 C ATOM 334 CG PRO A 24 17.215 -0.368 -0.978 1.00 0.00 C ATOM 335 CD PRO A 24 16.493 -1.420 -0.177 1.00 0.00 C ATOM 0 HA PRO A 24 14.404 -0.828 -2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.887 0.306 -2.986 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.743 0.942 -1.821 1.00 0.00 H new ATOM 0 HG2 PRO A 24 18.151 -0.764 -1.372 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.469 0.484 -0.348 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.153 -2.252 0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.125 -1.015 0.766 1.00 0.00 H new ATOM 343 N HIS A 25 15.067 -2.799 -4.099 1.00 0.00 N ATOM 344 CA HIS A 25 15.504 -3.731 -5.194 1.00 0.00 C ATOM 345 C HIS A 25 16.086 -2.944 -6.379 1.00 0.00 C ATOM 346 O HIS A 25 17.109 -3.317 -6.926 1.00 0.00 O ATOM 347 CB HIS A 25 14.247 -4.495 -5.633 1.00 0.00 C ATOM 348 CG HIS A 25 13.767 -5.398 -4.527 1.00 0.00 C ATOM 349 ND1 HIS A 25 12.509 -5.262 -3.962 1.00 0.00 N ATOM 350 CD2 HIS A 25 14.358 -6.453 -3.874 1.00 0.00 C ATOM 351 CE1 HIS A 25 12.383 -6.209 -3.016 1.00 0.00 C ATOM 352 NE2 HIS A 25 13.481 -6.963 -2.920 1.00 0.00 N ATOM 0 H HIS A 25 14.064 -2.798 -3.914 1.00 0.00 H new ATOM 0 HA HIS A 25 16.284 -4.408 -4.844 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.461 -3.790 -5.902 1.00 0.00 H new ATOM 0 HB3 HIS A 25 14.465 -5.085 -6.524 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.351 -6.829 -4.071 1.00 0.00 H new ATOM 0 HE1 HIS A 25 11.501 -6.344 -2.408 1.00 0.00 H new ATOM 0 HE2 HIS A 25 13.643 -7.744 -2.285 1.00 0.00 H new ATOM 360 N TYR A 26 15.446 -1.868 -6.774 1.00 0.00 N ATOM 361 CA TYR A 26 15.953 -1.051 -7.921 1.00 0.00 C ATOM 362 C TYR A 26 15.583 0.427 -7.740 1.00 0.00 C ATOM 363 O TYR A 26 14.675 0.760 -6.997 1.00 0.00 O ATOM 364 CB TYR A 26 15.275 -1.629 -9.168 1.00 0.00 C ATOM 365 CG TYR A 26 16.263 -1.657 -10.309 1.00 0.00 C ATOM 366 CD1 TYR A 26 17.184 -2.706 -10.409 1.00 0.00 C ATOM 367 CD2 TYR A 26 16.261 -0.632 -11.264 1.00 0.00 C ATOM 368 CE1 TYR A 26 18.103 -2.732 -11.464 1.00 0.00 C ATOM 369 CE2 TYR A 26 17.179 -0.659 -12.319 1.00 0.00 C ATOM 370 CZ TYR A 26 18.101 -1.709 -12.419 1.00 0.00 C ATOM 371 OH TYR A 26 19.008 -1.735 -13.458 1.00 0.00 O ATOM 0 H TYR A 26 14.588 -1.519 -6.347 1.00 0.00 H new ATOM 0 HA TYR A 26 17.040 -1.094 -7.996 1.00 0.00 H new ATOM 0 HB2 TYR A 26 14.910 -2.636 -8.963 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.409 -1.025 -9.437 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.185 -3.495 -9.672 1.00 0.00 H new ATOM 0 HD2 TYR A 26 15.551 0.178 -11.186 1.00 0.00 H new ATOM 0 HE1 TYR A 26 18.814 -3.541 -11.541 1.00 0.00 H new ATOM 0 HE2 TYR A 26 17.177 0.130 -13.057 1.00 0.00 H new ATOM 0 HH TYR A 26 18.871 -0.952 -14.032 1.00 0.00 H new ATOM 381 N LYS A 27 16.282 1.307 -8.418 1.00 0.00 N ATOM 382 CA LYS A 27 15.994 2.770 -8.308 1.00 0.00 C ATOM 383 C LYS A 27 15.405 3.293 -9.627 1.00 0.00 C ATOM 384 O LYS A 27 16.070 3.188 -10.648 1.00 0.00 O ATOM 385 CB LYS A 27 17.348 3.424 -8.000 1.00 0.00 C ATOM 386 CG LYS A 27 17.138 4.866 -7.526 1.00 0.00 C ATOM 387 CD LYS A 27 16.947 4.890 -6.007 1.00 0.00 C ATOM 388 CE LYS A 27 16.629 6.319 -5.552 1.00 0.00 C ATOM 389 NZ LYS A 27 16.417 6.232 -4.076 1.00 0.00 N ATOM 390 OXT LYS A 27 14.292 3.790 -9.592 1.00 0.00 O ATOM 0 H LYS A 27 17.047 1.069 -9.049 1.00 0.00 H new ATOM 0 HA LYS A 27 15.261 2.995 -7.533 1.00 0.00 H new ATOM 0 HB2 LYS A 27 17.871 2.853 -7.233 1.00 0.00 H new ATOM 0 HB3 LYS A 27 17.977 3.413 -8.890 1.00 0.00 H new ATOM 0 HG2 LYS A 27 17.996 5.478 -7.804 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.266 5.297 -8.018 1.00 0.00 H new ATOM 0 HD2 LYS A 27 16.138 4.218 -5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 27 17.849 4.532 -5.511 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.447 6.998 -5.791 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.740 6.702 -6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.195 7.176 -3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.627 5.586 -3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.281 5.873 -3.622 1.00 0.00 H new TER 404 LYS A 27