USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 239 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 SER N :NH3+ 154:sc= 0.0358 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.069 8.805 0.245 1.00 0.00 N ATOM 2 CA SER A 1 11.332 8.855 -0.471 1.00 0.00 C ATOM 3 C SER A 1 11.393 7.730 -1.507 1.00 0.00 C ATOM 4 O SER A 1 11.183 6.564 -1.173 1.00 0.00 O ATOM 5 CB SER A 1 12.516 8.755 0.492 1.00 0.00 C ATOM 6 OG SER A 1 12.397 9.665 1.582 1.00 0.00 O ATOM 0 H1 SER A 1 10.186 9.233 1.185 1.00 0.00 H new ATOM 0 H2 SER A 1 9.347 9.331 -0.288 1.00 0.00 H new ATOM 0 H3 SER A 1 9.769 7.815 0.350 1.00 0.00 H new ATOM 0 HA SER A 1 11.396 9.815 -0.983 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.586 7.737 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.441 8.956 -0.049 1.00 0.00 H new ATOM 0 HG SER A 1 13.172 9.569 2.175 1.00 0.00 H new ATOM 12 N LEU A 2 11.682 8.118 -2.739 1.00 0.00 N ATOM 13 CA LEU A 2 11.773 7.155 -3.825 1.00 0.00 C ATOM 14 C LEU A 2 13.242 6.798 -4.061 1.00 0.00 C ATOM 15 O LEU A 2 14.134 7.588 -3.757 1.00 0.00 O ATOM 16 CB LEU A 2 11.061 7.685 -5.072 1.00 0.00 C ATOM 17 CG LEU A 2 11.430 7.007 -6.392 1.00 0.00 C ATOM 18 CD1 LEU A 2 10.233 6.977 -7.345 1.00 0.00 C ATOM 19 CD2 LEU A 2 12.651 7.674 -7.028 1.00 0.00 C ATOM 0 H LEU A 2 11.856 9.086 -3.011 1.00 0.00 H new ATOM 0 HA LEU A 2 11.258 6.232 -3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.986 7.585 -4.923 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.272 8.751 -5.162 1.00 0.00 H new ATOM 0 HG LEU A 2 11.701 5.973 -6.181 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.522 6.490 -8.276 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.415 6.423 -6.884 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.909 7.996 -7.554 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.892 7.173 -7.965 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.432 8.724 -7.224 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.500 7.602 -6.349 1.00 0.00 H new ATOM 31 N LYS A 3 13.447 5.605 -4.600 1.00 0.00 N ATOM 32 CA LYS A 3 14.793 5.132 -4.880 1.00 0.00 C ATOM 33 C LYS A 3 14.757 4.193 -6.087 1.00 0.00 C ATOM 34 O LYS A 3 15.225 4.547 -7.168 1.00 0.00 O ATOM 35 CB LYS A 3 15.411 4.503 -3.631 1.00 0.00 C ATOM 36 CG LYS A 3 16.603 5.324 -3.136 1.00 0.00 C ATOM 37 CD LYS A 3 17.924 4.693 -3.581 1.00 0.00 C ATOM 38 CE LYS A 3 18.869 5.749 -4.158 1.00 0.00 C ATOM 39 NZ LYS A 3 20.110 5.117 -4.659 1.00 0.00 N ATOM 0 H LYS A 3 12.704 4.952 -4.850 1.00 0.00 H new ATOM 0 HA LYS A 3 15.443 5.967 -5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.660 4.435 -2.844 1.00 0.00 H new ATOM 0 HB3 LYS A 3 15.733 3.486 -3.853 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.534 6.341 -3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 3 16.576 5.392 -2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 3 18.399 4.199 -2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 3 17.730 3.925 -4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.374 6.284 -4.968 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.113 6.485 -3.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.740 5.848 -5.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.590 4.626 -3.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.874 4.432 -5.405 1.00 0.00 H new ATOM 53 N GLY A 4 14.197 3.013 -5.863 1.00 0.00 N ATOM 54 CA GLY A 4 14.094 2.021 -6.919 1.00 0.00 C ATOM 55 C GLY A 4 13.471 0.726 -6.395 1.00 0.00 C ATOM 56 O GLY A 4 12.625 0.127 -7.058 1.00 0.00 O ATOM 0 H GLY A 4 13.810 2.722 -4.965 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.489 2.415 -7.736 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.084 1.814 -7.326 1.00 0.00 H new ATOM 60 N PHE A 5 13.914 0.330 -5.211 1.00 0.00 N ATOM 61 CA PHE A 5 13.410 -0.883 -4.590 1.00 0.00 C ATOM 62 C PHE A 5 11.880 -0.891 -4.564 1.00 0.00 C ATOM 63 O PHE A 5 11.255 0.134 -4.298 1.00 0.00 O ATOM 64 CB PHE A 5 13.933 -0.902 -3.153 1.00 0.00 C ATOM 65 CG PHE A 5 15.291 -1.589 -2.993 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.418 -0.982 -3.451 1.00 0.00 C ATOM 67 CD2 PHE A 5 15.369 -2.808 -2.394 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.679 -1.621 -3.302 1.00 0.00 C ATOM 69 CE2 PHE A 5 16.629 -3.446 -2.246 1.00 0.00 C ATOM 70 CZ PHE A 5 17.757 -2.839 -2.704 1.00 0.00 C ATOM 0 H PHE A 5 14.617 0.828 -4.665 1.00 0.00 H new ATOM 0 HA PHE A 5 13.742 -1.755 -5.154 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.012 0.124 -2.792 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.205 -1.408 -2.519 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.355 -0.015 -3.928 1.00 0.00 H new ATOM 0 HD2 PHE A 5 14.473 -3.290 -2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.575 -1.139 -3.664 1.00 0.00 H new ATOM 0 HE2 PHE A 5 16.692 -4.413 -1.770 1.00 0.00 H new ATOM 0 HZ PHE A 5 18.715 -3.325 -2.592 1.00 0.00 H new ATOM 80 N ARG A 6 11.322 -2.060 -4.843 1.00 0.00 N ATOM 81 CA ARG A 6 9.877 -2.215 -4.855 1.00 0.00 C ATOM 82 C ARG A 6 9.283 -1.758 -3.520 1.00 0.00 C ATOM 83 O ARG A 6 8.096 -1.447 -3.439 1.00 0.00 O ATOM 84 CB ARG A 6 9.481 -3.671 -5.110 1.00 0.00 C ATOM 85 CG ARG A 6 8.884 -3.840 -6.508 1.00 0.00 C ATOM 86 CD ARG A 6 7.356 -3.883 -6.451 1.00 0.00 C ATOM 87 NE ARG A 6 6.805 -4.120 -7.804 1.00 0.00 N ATOM 88 CZ ARG A 6 5.535 -3.839 -8.165 1.00 0.00 C ATOM 89 NH1 ARG A 6 4.673 -3.306 -7.274 1.00 0.00 N ATOM 90 NH2 ARG A 6 5.150 -4.092 -9.401 1.00 0.00 N ATOM 0 H ARG A 6 11.844 -2.908 -5.062 1.00 0.00 H new ATOM 0 HA ARG A 6 9.484 -1.597 -5.662 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.355 -4.313 -5.004 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.757 -3.991 -4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.204 -3.016 -7.146 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.260 -4.758 -6.959 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.031 -4.673 -5.774 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.972 -2.944 -6.053 1.00 0.00 H new ATOM 0 HE ARG A 6 7.424 -4.521 -8.508 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.980 -3.113 -6.321 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.715 -3.096 -7.554 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.809 -4.494 -10.068 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.194 -3.886 -9.690 1.00 0.00 H new ATOM 103 N LEU A 7 10.137 -1.733 -2.507 1.00 0.00 N ATOM 104 CA LEU A 7 9.712 -1.320 -1.181 1.00 0.00 C ATOM 105 C LEU A 7 8.856 -0.057 -1.294 1.00 0.00 C ATOM 106 O LEU A 7 7.804 0.042 -0.665 1.00 0.00 O ATOM 107 CB LEU A 7 10.921 -1.163 -0.256 1.00 0.00 C ATOM 108 CG LEU A 7 11.017 -2.162 0.899 1.00 0.00 C ATOM 109 CD1 LEU A 7 12.473 -2.393 1.305 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.155 -1.718 2.082 1.00 0.00 C ATOM 0 H LEU A 7 11.121 -1.992 -2.578 1.00 0.00 H new ATOM 0 HA LEU A 7 9.088 -2.088 -0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.826 -1.245 -0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.906 -0.156 0.161 1.00 0.00 H new ATOM 0 HG LEU A 7 10.623 -3.119 0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.512 -3.107 2.128 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.030 -2.788 0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.916 -1.449 1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.242 -2.446 2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.494 -0.744 2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.114 -1.647 1.767 1.00 0.00 H new ATOM 122 N VAL A 8 9.340 0.876 -2.100 1.00 0.00 N ATOM 123 CA VAL A 8 8.632 2.129 -2.305 1.00 0.00 C ATOM 124 C VAL A 8 7.250 1.839 -2.894 1.00 0.00 C ATOM 125 O VAL A 8 6.242 2.344 -2.401 1.00 0.00 O ATOM 126 CB VAL A 8 9.469 3.066 -3.177 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.660 4.297 -3.593 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.758 3.474 -2.462 1.00 0.00 C ATOM 0 H VAL A 8 10.214 0.790 -2.619 1.00 0.00 H new ATOM 0 HA VAL A 8 8.479 2.641 -1.355 1.00 0.00 H new ATOM 0 HB VAL A 8 9.744 2.524 -4.082 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.279 4.947 -4.212 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.784 3.982 -4.160 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.341 4.840 -2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.335 4.140 -3.104 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.512 3.988 -1.533 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.348 2.585 -2.239 1.00 0.00 H new ATOM 138 N LEU A 9 7.247 1.025 -3.940 1.00 0.00 N ATOM 139 CA LEU A 9 6.006 0.662 -4.601 1.00 0.00 C ATOM 140 C LEU A 9 5.098 -0.066 -3.609 1.00 0.00 C ATOM 141 O LEU A 9 3.878 -0.068 -3.763 1.00 0.00 O ATOM 142 CB LEU A 9 6.291 -0.136 -5.875 1.00 0.00 C ATOM 143 CG LEU A 9 6.131 0.623 -7.193 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.847 -0.103 -8.335 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.655 0.871 -7.508 1.00 0.00 C ATOM 0 H LEU A 9 8.084 0.607 -4.345 1.00 0.00 H new ATOM 0 HA LEU A 9 5.472 1.555 -4.925 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.311 -0.518 -5.820 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.628 -1.001 -5.894 1.00 0.00 H new ATOM 0 HG LEU A 9 6.605 1.599 -7.084 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.717 0.458 -9.261 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.909 -0.184 -8.105 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.425 -1.101 -8.453 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.570 1.412 -8.450 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.135 -0.083 -7.590 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.207 1.461 -6.709 1.00 0.00 H new ATOM 157 N PHE A 10 5.729 -0.670 -2.612 1.00 0.00 N ATOM 158 CA PHE A 10 4.994 -1.401 -1.594 1.00 0.00 C ATOM 159 C PHE A 10 4.457 -0.453 -0.518 1.00 0.00 C ATOM 160 O PHE A 10 3.506 -0.785 0.187 1.00 0.00 O ATOM 161 CB PHE A 10 5.976 -2.380 -0.949 1.00 0.00 C ATOM 162 CG PHE A 10 5.916 -3.794 -1.532 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.791 -4.544 -1.383 1.00 0.00 C ATOM 164 CD2 PHE A 10 6.989 -4.302 -2.196 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.735 -5.856 -1.923 1.00 0.00 C ATOM 166 CE2 PHE A 10 6.933 -5.615 -2.736 1.00 0.00 C ATOM 167 CZ PHE A 10 5.807 -6.363 -2.588 1.00 0.00 C ATOM 0 H PHE A 10 6.741 -0.668 -2.488 1.00 0.00 H new ATOM 0 HA PHE A 10 4.145 -1.914 -2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.988 -1.993 -1.064 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.774 -2.430 0.121 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.940 -4.141 -0.854 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.883 -3.708 -2.313 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.841 -6.451 -1.806 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.784 -6.019 -3.264 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.764 -7.361 -2.999 1.00 0.00 H new ATOM 177 N VAL A 11 5.091 0.706 -0.427 1.00 0.00 N ATOM 178 CA VAL A 11 4.690 1.704 0.550 1.00 0.00 C ATOM 179 C VAL A 11 3.421 2.406 0.064 1.00 0.00 C ATOM 180 O VAL A 11 2.560 2.766 0.866 1.00 0.00 O ATOM 181 CB VAL A 11 5.845 2.671 0.816 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.334 3.985 1.411 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.899 2.031 1.721 1.00 0.00 C ATOM 0 H VAL A 11 5.880 0.977 -1.014 1.00 0.00 H new ATOM 0 HA VAL A 11 4.455 1.232 1.504 1.00 0.00 H new ATOM 0 HB VAL A 11 6.319 2.898 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.175 4.655 1.591 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.639 4.454 0.714 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.823 3.784 2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.709 2.740 1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.444 1.760 2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.296 1.137 1.241 1.00 0.00 H new ATOM 193 N LYS A 12 3.345 2.581 -1.247 1.00 0.00 N ATOM 194 CA LYS A 12 2.196 3.235 -1.850 1.00 0.00 C ATOM 195 C LYS A 12 1.040 2.236 -1.949 1.00 0.00 C ATOM 196 O LYS A 12 -0.047 2.583 -2.406 1.00 0.00 O ATOM 197 CB LYS A 12 2.580 3.865 -3.190 1.00 0.00 C ATOM 198 CG LYS A 12 2.036 5.290 -3.302 1.00 0.00 C ATOM 199 CD LYS A 12 2.955 6.285 -2.590 1.00 0.00 C ATOM 200 CE LYS A 12 4.135 6.677 -3.482 1.00 0.00 C ATOM 201 NZ LYS A 12 5.135 7.447 -2.709 1.00 0.00 N ATOM 0 H LYS A 12 4.061 2.281 -1.909 1.00 0.00 H new ATOM 0 HA LYS A 12 1.854 4.059 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.665 3.877 -3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.190 3.258 -4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.940 5.565 -4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.037 5.337 -2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.390 7.176 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.325 5.845 -1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.598 5.782 -3.897 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.780 7.272 -4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.929 7.705 -3.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.694 8.311 -2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.486 6.867 -1.920 1.00 0.00 H new ATOM 215 N ARG A 13 1.317 1.016 -1.513 1.00 0.00 N ATOM 216 CA ARG A 13 0.314 -0.036 -1.547 1.00 0.00 C ATOM 217 C ARG A 13 -0.450 -0.082 -0.222 1.00 0.00 C ATOM 218 O ARG A 13 -1.680 -0.136 -0.212 1.00 0.00 O ATOM 219 CB ARG A 13 0.955 -1.400 -1.805 1.00 0.00 C ATOM 220 CG ARG A 13 0.609 -1.913 -3.205 1.00 0.00 C ATOM 221 CD ARG A 13 1.695 -1.530 -4.213 1.00 0.00 C ATOM 222 NE ARG A 13 1.376 -2.099 -5.541 1.00 0.00 N ATOM 223 CZ ARG A 13 1.670 -3.363 -5.913 1.00 0.00 C ATOM 224 NH1 ARG A 13 2.294 -4.202 -5.059 1.00 0.00 N ATOM 225 NH2 ARG A 13 1.339 -3.767 -7.125 1.00 0.00 N ATOM 0 H ARG A 13 2.221 0.732 -1.135 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.375 0.188 -2.361 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.037 -1.323 -1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.612 -2.114 -1.057 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.496 -2.997 -3.181 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.348 -1.499 -3.522 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.772 -0.445 -4.282 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.664 -1.898 -3.874 1.00 0.00 H new ATOM 0 HE ARG A 13 0.905 -1.499 -6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.547 -3.883 -4.124 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.512 -5.155 -5.349 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.868 -3.127 -7.765 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.554 -4.719 -7.422 1.00 0.00 H new ATOM 238 N TYR A 14 0.308 -0.057 0.864 1.00 0.00 N ATOM 239 CA TYR A 14 -0.284 -0.095 2.190 1.00 0.00 C ATOM 240 C TYR A 14 -1.158 1.136 2.437 1.00 0.00 C ATOM 241 O TYR A 14 -2.163 1.056 3.141 1.00 0.00 O ATOM 242 CB TYR A 14 0.887 -0.079 3.174 1.00 0.00 C ATOM 243 CG TYR A 14 1.151 1.290 3.806 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.243 1.826 4.696 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.297 1.989 3.484 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.492 3.114 5.290 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.545 3.277 4.078 1.00 0.00 C ATOM 248 CZ TYR A 14 1.630 3.776 4.951 1.00 0.00 C ATOM 249 OH TYR A 14 1.864 4.993 5.512 1.00 0.00 O ATOM 0 H TYR A 14 1.327 -0.011 0.853 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.915 -0.977 2.303 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.692 -0.802 3.966 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.788 -0.408 2.656 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.654 1.280 4.947 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.007 1.570 2.787 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.210 3.544 5.989 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.438 3.834 3.835 1.00 0.00 H new ATOM 0 HH TYR A 14 2.714 5.349 5.179 1.00 0.00 H new ATOM 259 N VAL A 15 -0.744 2.245 1.842 1.00 0.00 N ATOM 260 CA VAL A 15 -1.477 3.491 1.989 1.00 0.00 C ATOM 261 C VAL A 15 -2.828 3.369 1.281 1.00 0.00 C ATOM 262 O VAL A 15 -3.872 3.618 1.882 1.00 0.00 O ATOM 263 CB VAL A 15 -0.634 4.658 1.470 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.672 4.783 2.257 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.359 4.514 -0.028 1.00 0.00 C ATOM 0 H VAL A 15 0.089 2.307 1.257 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.678 3.694 3.041 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.205 5.575 1.619 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.252 5.620 1.868 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.447 4.955 3.310 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.248 3.863 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.242 5.357 -0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.181 3.585 -0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.304 4.498 -0.571 1.00 0.00 H new ATOM 275 N ARG A 16 -2.763 2.985 0.014 1.00 0.00 N ATOM 276 CA ARG A 16 -3.969 2.827 -0.782 1.00 0.00 C ATOM 277 C ARG A 16 -4.876 1.761 -0.165 1.00 0.00 C ATOM 278 O ARG A 16 -6.079 1.740 -0.422 1.00 0.00 O ATOM 279 CB ARG A 16 -3.631 2.429 -2.220 1.00 0.00 C ATOM 280 CG ARG A 16 -4.756 2.826 -3.178 1.00 0.00 C ATOM 281 CD ARG A 16 -4.986 1.742 -4.232 1.00 0.00 C ATOM 282 NE ARG A 16 -4.605 2.249 -5.571 1.00 0.00 N ATOM 283 CZ ARG A 16 -3.330 2.376 -5.997 1.00 0.00 C ATOM 284 NH1 ARG A 16 -2.301 2.033 -5.193 1.00 0.00 N ATOM 285 NH2 ARG A 16 -3.105 2.840 -7.212 1.00 0.00 N ATOM 0 H ARG A 16 -1.895 2.779 -0.480 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.486 3.786 -0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.702 2.910 -2.525 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.465 1.353 -2.274 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.675 2.993 -2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.506 3.767 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.399 0.856 -3.989 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.033 1.440 -4.233 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.352 2.519 -6.211 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.484 1.675 -4.256 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.341 2.132 -5.523 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.888 3.096 -7.813 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.148 2.942 -7.550 1.00 0.00 H new ATOM 298 N LYS A 17 -4.264 0.901 0.637 1.00 0.00 N ATOM 299 CA LYS A 17 -5.002 -0.166 1.292 1.00 0.00 C ATOM 300 C LYS A 17 -5.642 0.375 2.573 1.00 0.00 C ATOM 301 O LYS A 17 -6.604 -0.199 3.080 1.00 0.00 O ATOM 302 CB LYS A 17 -4.100 -1.379 1.521 1.00 0.00 C ATOM 303 CG LYS A 17 -4.806 -2.672 1.110 1.00 0.00 C ATOM 304 CD LYS A 17 -4.181 -3.259 -0.158 1.00 0.00 C ATOM 305 CE LYS A 17 -4.852 -4.581 -0.537 1.00 0.00 C ATOM 306 NZ LYS A 17 -3.952 -5.720 -0.246 1.00 0.00 N ATOM 0 H LYS A 17 -3.266 0.922 0.848 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.812 -0.517 0.653 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.179 -1.265 0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.817 -1.433 2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.743 -3.398 1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.864 -2.475 0.940 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.279 -2.549 -0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.114 -3.420 -0.001 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.784 -4.695 0.017 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.110 -4.575 -1.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.422 -6.610 -0.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.074 -5.617 -0.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.727 -5.734 0.769 1.00 0.00 H new ATOM 320 N MET A 18 -5.082 1.473 3.058 1.00 0.00 N ATOM 321 CA MET A 18 -5.585 2.097 4.270 1.00 0.00 C ATOM 322 C MET A 18 -6.779 3.005 3.964 1.00 0.00 C ATOM 323 O MET A 18 -7.790 2.964 4.665 1.00 0.00 O ATOM 324 CB MET A 18 -4.472 2.921 4.921 1.00 0.00 C ATOM 325 CG MET A 18 -4.944 3.534 6.240 1.00 0.00 C ATOM 326 SD MET A 18 -4.082 2.778 7.608 1.00 0.00 S ATOM 327 CE MET A 18 -4.597 3.856 8.935 1.00 0.00 C ATOM 0 H MET A 18 -4.285 1.947 2.634 1.00 0.00 H new ATOM 0 HA MET A 18 -5.913 1.312 4.951 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.603 2.288 5.101 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.155 3.712 4.241 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.764 4.609 6.236 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.019 3.391 6.353 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.145 3.524 9.870 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.278 4.876 8.720 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.683 3.828 9.026 1.00 0.00 H new ATOM 337 N ARG A 19 -6.624 3.801 2.916 1.00 0.00 N ATOM 338 CA ARG A 19 -7.676 4.716 2.510 1.00 0.00 C ATOM 339 C ARG A 19 -8.967 3.946 2.224 1.00 0.00 C ATOM 340 O ARG A 19 -10.036 4.318 2.707 1.00 0.00 O ATOM 341 CB ARG A 19 -7.271 5.500 1.259 1.00 0.00 C ATOM 342 CG ARG A 19 -6.767 6.896 1.628 1.00 0.00 C ATOM 343 CD ARG A 19 -5.356 7.132 1.085 1.00 0.00 C ATOM 344 NE ARG A 19 -5.243 8.505 0.545 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.101 9.609 1.309 1.00 0.00 C ATOM 346 NH1 ARG A 19 -5.055 9.510 2.654 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.010 10.787 0.720 1.00 0.00 N ATOM 0 H ARG A 19 -5.785 3.831 2.336 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.840 5.417 3.328 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.492 4.958 0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.124 5.583 0.585 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.445 7.649 1.227 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.767 7.012 2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.623 6.983 1.878 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.132 6.406 0.304 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.274 8.625 -0.467 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.128 8.596 3.101 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.947 10.349 3.224 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.047 10.853 -0.297 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.902 11.631 1.282 1.00 0.00 H new ATOM 360 N LYS A 20 -8.827 2.888 1.439 1.00 0.00 N ATOM 361 CA LYS A 20 -9.969 2.062 1.084 1.00 0.00 C ATOM 362 C LYS A 20 -9.503 0.913 0.189 1.00 0.00 C ATOM 363 O LYS A 20 -8.373 0.918 -0.297 1.00 0.00 O ATOM 364 CB LYS A 20 -11.075 2.918 0.462 1.00 0.00 C ATOM 365 CG LYS A 20 -12.224 3.131 1.450 1.00 0.00 C ATOM 366 CD LYS A 20 -13.431 2.267 1.081 1.00 0.00 C ATOM 367 CE LYS A 20 -13.383 0.921 1.807 1.00 0.00 C ATOM 368 NZ LYS A 20 -14.681 0.635 2.456 1.00 0.00 N ATOM 0 H LYS A 20 -7.940 2.583 1.038 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.408 1.613 1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.667 3.882 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.451 2.434 -0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.891 2.886 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.513 4.182 1.456 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.351 2.791 1.340 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.450 2.103 0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.141 0.128 1.099 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.591 0.933 2.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.631 -0.282 2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.896 1.383 3.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.430 0.603 1.735 1.00 0.00 H new ATOM 382 N LEU A 21 -10.397 -0.045 -0.003 1.00 0.00 N ATOM 383 CA LEU A 21 -10.093 -1.200 -0.831 1.00 0.00 C ATOM 384 C LEU A 21 -11.050 -1.233 -2.024 1.00 0.00 C ATOM 385 O LEU A 21 -11.950 -2.069 -2.078 1.00 0.00 O ATOM 386 CB LEU A 21 -10.108 -2.479 0.006 1.00 0.00 C ATOM 387 CG LEU A 21 -9.767 -3.772 -0.738 1.00 0.00 C ATOM 388 CD1 LEU A 21 -8.262 -3.879 -0.990 1.00 0.00 C ATOM 389 CD2 LEU A 21 -10.310 -4.993 0.006 1.00 0.00 C ATOM 0 H LEU A 21 -11.334 -0.045 0.401 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.083 -1.124 -1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.403 -2.360 0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.098 -2.588 0.449 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.256 -3.744 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.047 -4.807 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.933 -3.032 -1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.732 -3.874 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.054 -5.898 -0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.870 -5.037 1.002 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.394 -4.915 0.091 1.00 0.00 H new ATOM 401 N LYS A 22 -10.824 -0.313 -2.951 1.00 0.00 N ATOM 402 CA LYS A 22 -11.655 -0.227 -4.139 1.00 0.00 C ATOM 403 C LYS A 22 -11.287 -1.362 -5.096 1.00 0.00 C ATOM 404 O LYS A 22 -10.345 -2.111 -4.845 1.00 0.00 O ATOM 405 CB LYS A 22 -11.551 1.164 -4.767 1.00 0.00 C ATOM 406 CG LYS A 22 -10.176 1.378 -5.403 1.00 0.00 C ATOM 407 CD LYS A 22 -9.279 2.225 -4.500 1.00 0.00 C ATOM 408 CE LYS A 22 -9.197 3.667 -5.005 1.00 0.00 C ATOM 409 NZ LYS A 22 -8.062 3.825 -5.942 1.00 0.00 N ATOM 0 H LYS A 22 -10.077 0.379 -2.903 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.706 -0.356 -3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.328 1.285 -5.522 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.726 1.924 -4.006 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.704 0.413 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.291 1.868 -6.370 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.668 2.214 -3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.280 1.791 -4.464 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.128 3.937 -5.503 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.078 4.347 -4.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.021 4.809 -6.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.174 3.587 -5.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.192 3.190 -6.755 1.00 0.00 H new ATOM 423 N LEU A 23 -12.051 -1.454 -6.176 1.00 0.00 N ATOM 424 CA LEU A 23 -11.817 -2.485 -7.172 1.00 0.00 C ATOM 425 C LEU A 23 -10.495 -2.206 -7.889 1.00 0.00 C ATOM 426 O LEU A 23 -10.410 -2.322 -9.110 1.00 0.00 O ATOM 427 CB LEU A 23 -13.016 -2.600 -8.116 1.00 0.00 C ATOM 428 CG LEU A 23 -12.985 -3.770 -9.102 1.00 0.00 C ATOM 429 CD1 LEU A 23 -13.589 -5.028 -8.476 1.00 0.00 C ATOM 430 CD2 LEU A 23 -13.673 -3.397 -10.416 1.00 0.00 C ATOM 0 H LEU A 23 -12.832 -0.831 -6.382 1.00 0.00 H new ATOM 0 HA LEU A 23 -11.721 -3.460 -6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -13.921 -2.683 -7.514 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -13.095 -1.674 -8.685 1.00 0.00 H new ATOM 0 HG LEU A 23 -11.944 -3.994 -9.336 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -13.555 -5.845 -9.197 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -13.018 -5.303 -7.589 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -14.624 -4.834 -8.196 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -13.637 -4.246 -11.099 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -14.712 -3.132 -10.220 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -13.161 -2.547 -10.866 1.00 0.00 H new TER 442 LEU A 23