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+ 150:sc= 0.0351 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0309 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 12.352 2.207 -14.864 1.00 0.00 N ATOM 2 CA SER A 1 11.613 0.999 -14.540 1.00 0.00 C ATOM 3 C SER A 1 12.577 -0.181 -14.396 1.00 0.00 C ATOM 4 O SER A 1 13.422 -0.405 -15.260 1.00 0.00 O ATOM 5 CB SER A 1 10.558 0.695 -15.605 1.00 0.00 C ATOM 6 OG SER A 1 9.751 1.833 -15.896 1.00 0.00 O ATOM 0 H1 SER A 1 11.754 2.837 -15.435 1.00 0.00 H new ATOM 0 H2 SER A 1 12.626 2.692 -13.986 1.00 0.00 H new ATOM 0 H3 SER A 1 13.206 1.958 -15.403 1.00 0.00 H new ATOM 0 HA SER A 1 11.098 1.158 -13.593 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.050 0.357 -16.517 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.923 -0.122 -15.263 1.00 0.00 H new ATOM 0 HG SER A 1 9.091 1.599 -16.582 1.00 0.00 H new ATOM 12 N LEU A 2 12.417 -0.903 -13.297 1.00 0.00 N ATOM 13 CA LEU A 2 13.262 -2.054 -13.029 1.00 0.00 C ATOM 14 C LEU A 2 12.613 -2.918 -11.946 1.00 0.00 C ATOM 15 O LEU A 2 11.907 -2.406 -11.079 1.00 0.00 O ATOM 16 CB LEU A 2 14.684 -1.606 -12.686 1.00 0.00 C ATOM 17 CG LEU A 2 14.854 -0.868 -11.357 1.00 0.00 C ATOM 18 CD1 LEU A 2 15.444 -1.791 -10.289 1.00 0.00 C ATOM 19 CD2 LEU A 2 15.682 0.405 -11.538 1.00 0.00 C ATOM 0 H LEU A 2 11.715 -0.713 -12.582 1.00 0.00 H new ATOM 0 HA LEU A 2 13.353 -2.675 -13.921 1.00 0.00 H new ATOM 0 HB2 LEU A 2 15.328 -2.486 -12.675 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.042 -0.959 -13.486 1.00 0.00 H new ATOM 0 HG LEU A 2 13.868 -0.562 -11.008 1.00 0.00 H new ATOM 0 HD11 LEU A 2 15.555 -1.242 -9.354 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.779 -2.640 -10.134 1.00 0.00 H new ATOM 0 HD13 LEU A 2 16.420 -2.150 -10.617 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.787 0.910 -10.578 1.00 0.00 H new ATOM 0 HD22 LEU A 2 16.669 0.146 -11.922 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.181 1.068 -12.243 1.00 0.00 H new ATOM 31 N LYS A 3 12.872 -4.215 -12.033 1.00 0.00 N ATOM 32 CA LYS A 3 12.322 -5.154 -11.071 1.00 0.00 C ATOM 33 C LYS A 3 13.296 -5.314 -9.903 1.00 0.00 C ATOM 34 O LYS A 3 13.909 -6.368 -9.740 1.00 0.00 O ATOM 35 CB LYS A 3 11.962 -6.474 -11.757 1.00 0.00 C ATOM 36 CG LYS A 3 10.538 -6.434 -12.314 1.00 0.00 C ATOM 37 CD LYS A 3 10.549 -6.382 -13.843 1.00 0.00 C ATOM 38 CE LYS A 3 9.640 -5.265 -14.360 1.00 0.00 C ATOM 39 NZ LYS A 3 8.317 -5.808 -14.742 1.00 0.00 N ATOM 0 H LYS A 3 13.456 -4.637 -12.755 1.00 0.00 H new ATOM 0 HA LYS A 3 11.389 -4.771 -10.657 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.667 -6.672 -12.565 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.055 -7.294 -11.045 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.988 -7.314 -11.980 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.014 -5.563 -11.921 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.567 -6.221 -14.198 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.219 -7.340 -14.245 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.518 -4.502 -13.591 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.103 -4.780 -15.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.713 -5.037 -15.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.437 -6.519 -15.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.871 -6.250 -13.913 1.00 0.00 H new ATOM 53 N GLY A 4 13.411 -4.251 -9.121 1.00 0.00 N ATOM 54 CA GLY A 4 14.302 -4.259 -7.972 1.00 0.00 C ATOM 55 C GLY A 4 13.638 -3.605 -6.760 1.00 0.00 C ATOM 56 O GLY A 4 13.333 -4.279 -5.776 1.00 0.00 O ATOM 0 H GLY A 4 12.902 -3.378 -9.260 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.580 -5.285 -7.730 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.222 -3.729 -8.217 1.00 0.00 H new ATOM 60 N PHE A 5 13.434 -2.300 -6.868 1.00 0.00 N ATOM 61 CA PHE A 5 12.813 -1.549 -5.791 1.00 0.00 C ATOM 62 C PHE A 5 11.292 -1.717 -5.812 1.00 0.00 C ATOM 63 O PHE A 5 10.598 -1.041 -6.570 1.00 0.00 O ATOM 64 CB PHE A 5 13.153 -0.074 -6.020 1.00 0.00 C ATOM 65 CG PHE A 5 14.652 0.229 -5.988 1.00 0.00 C ATOM 66 CD1 PHE A 5 15.406 0.051 -7.106 1.00 0.00 C ATOM 67 CD2 PHE A 5 15.231 0.678 -4.843 1.00 0.00 C ATOM 68 CE1 PHE A 5 16.797 0.334 -7.077 1.00 0.00 C ATOM 69 CE2 PHE A 5 16.622 0.961 -4.813 1.00 0.00 C ATOM 70 CZ PHE A 5 17.377 0.783 -5.931 1.00 0.00 C ATOM 0 H PHE A 5 13.688 -1.744 -7.685 1.00 0.00 H new ATOM 0 HA PHE A 5 13.179 -1.907 -4.829 1.00 0.00 H new ATOM 0 HB2 PHE A 5 12.750 0.236 -6.984 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.655 0.526 -5.259 1.00 0.00 H new ATOM 0 HD1 PHE A 5 14.946 -0.306 -8.016 1.00 0.00 H new ATOM 0 HD2 PHE A 5 14.632 0.820 -3.955 1.00 0.00 H new ATOM 0 HE1 PHE A 5 17.395 0.193 -7.965 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.081 1.318 -3.903 1.00 0.00 H new ATOM 0 HZ PHE A 5 18.435 0.998 -5.909 1.00 0.00 H new ATOM 80 N ARG A 6 10.818 -2.624 -4.969 1.00 0.00 N ATOM 81 CA ARG A 6 9.392 -2.890 -4.882 1.00 0.00 C ATOM 82 C ARG A 6 8.832 -2.353 -3.563 1.00 0.00 C ATOM 83 O ARG A 6 7.632 -2.108 -3.448 1.00 0.00 O ATOM 84 CB ARG A 6 9.105 -4.391 -4.977 1.00 0.00 C ATOM 85 CG ARG A 6 9.825 -5.157 -3.867 1.00 0.00 C ATOM 86 CD ARG A 6 8.909 -6.215 -3.248 1.00 0.00 C ATOM 87 NE ARG A 6 9.264 -7.557 -3.764 1.00 0.00 N ATOM 88 CZ ARG A 6 8.825 -8.056 -4.938 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.010 -7.328 -5.731 1.00 0.00 N ATOM 90 NH2 ARG A 6 9.206 -9.268 -5.301 1.00 0.00 N ATOM 0 H ARG A 6 11.396 -3.183 -4.341 1.00 0.00 H new ATOM 0 HA ARG A 6 8.908 -2.385 -5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.031 -4.565 -4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.425 -4.765 -5.949 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.718 -5.635 -4.270 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.156 -4.461 -3.096 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.002 -6.198 -2.162 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.869 -5.990 -3.483 1.00 0.00 H new ATOM 0 HE ARG A 6 9.879 -8.140 -3.196 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.721 -6.393 -5.444 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.683 -7.713 -6.617 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.823 -9.811 -4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.883 -9.661 -6.185 1.00 0.00 H new ATOM 103 N LEU A 7 9.727 -2.187 -2.601 1.00 0.00 N ATOM 104 CA LEU A 7 9.339 -1.683 -1.295 1.00 0.00 C ATOM 105 C LEU A 7 8.593 -0.358 -1.465 1.00 0.00 C ATOM 106 O LEU A 7 7.453 -0.222 -1.024 1.00 0.00 O ATOM 107 CB LEU A 7 10.555 -1.590 -0.371 1.00 0.00 C ATOM 108 CG LEU A 7 10.630 -2.632 0.746 1.00 0.00 C ATOM 109 CD1 LEU A 7 9.477 -2.458 1.736 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.683 -4.049 0.172 1.00 0.00 C ATOM 0 H LEU A 7 10.721 -2.393 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 7 8.652 -2.376 -0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.456 -1.673 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.567 -0.599 0.082 1.00 0.00 H new ATOM 0 HG LEU A 7 11.556 -2.474 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.554 -3.211 2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.527 -1.464 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.528 -2.574 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.736 -4.770 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.787 -4.236 -0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.564 -4.152 -0.461 1.00 0.00 H new ATOM 122 N VAL A 8 9.267 0.585 -2.107 1.00 0.00 N ATOM 123 CA VAL A 8 8.682 1.894 -2.341 1.00 0.00 C ATOM 124 C VAL A 8 7.282 1.725 -2.933 1.00 0.00 C ATOM 125 O VAL A 8 6.359 2.453 -2.571 1.00 0.00 O ATOM 126 CB VAL A 8 9.608 2.730 -3.227 1.00 0.00 C ATOM 127 CG1 VAL A 8 10.684 3.428 -2.393 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.239 1.870 -4.325 1.00 0.00 C ATOM 0 H VAL A 8 10.212 0.468 -2.472 1.00 0.00 H new ATOM 0 HA VAL A 8 8.574 2.437 -1.402 1.00 0.00 H new ATOM 0 HB VAL A 8 9.005 3.500 -3.708 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.328 4.015 -3.048 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.210 4.086 -1.665 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.282 2.681 -1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.893 2.488 -4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.821 1.068 -3.870 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.454 1.441 -4.947 1.00 0.00 H new ATOM 138 N LEU A 9 7.167 0.759 -3.834 1.00 0.00 N ATOM 139 CA LEU A 9 5.895 0.485 -4.479 1.00 0.00 C ATOM 140 C LEU A 9 4.942 -0.155 -3.467 1.00 0.00 C ATOM 141 O LEU A 9 3.725 -0.021 -3.585 1.00 0.00 O ATOM 142 CB LEU A 9 6.105 -0.353 -5.742 1.00 0.00 C ATOM 143 CG LEU A 9 6.054 0.408 -7.068 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.818 -0.345 -8.161 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.611 0.702 -7.477 1.00 0.00 C ATOM 0 H LEU A 9 7.935 0.157 -4.132 1.00 0.00 H new ATOM 0 HA LEU A 9 5.429 1.412 -4.813 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.073 -0.850 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.346 -1.135 -5.765 1.00 0.00 H new ATOM 0 HG LEU A 9 6.551 1.368 -6.930 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.767 0.217 -9.094 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.860 -0.460 -7.863 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.372 -1.329 -8.305 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.604 1.244 -8.423 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.067 -0.236 -7.592 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.131 1.308 -6.708 1.00 0.00 H new ATOM 157 N PHE A 10 5.532 -0.836 -2.497 1.00 0.00 N ATOM 158 CA PHE A 10 4.751 -1.497 -1.465 1.00 0.00 C ATOM 159 C PHE A 10 4.235 -0.488 -0.437 1.00 0.00 C ATOM 160 O PHE A 10 3.253 -0.749 0.257 1.00 0.00 O ATOM 161 CB PHE A 10 5.683 -2.489 -0.765 1.00 0.00 C ATOM 162 CG PHE A 10 4.981 -3.753 -0.262 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.250 -4.513 -1.122 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.088 -4.116 1.044 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.600 -5.686 -0.656 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.438 -5.289 1.509 1.00 0.00 C ATOM 167 CZ PHE A 10 3.707 -6.049 0.651 1.00 0.00 C ATOM 0 H PHE A 10 6.542 -0.945 -2.403 1.00 0.00 H new ATOM 0 HA PHE A 10 3.889 -1.993 -1.911 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.476 -2.776 -1.456 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.160 -1.990 0.079 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.164 -4.224 -2.159 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.667 -3.512 1.727 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.021 -6.290 -1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.524 -5.578 2.546 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.212 -6.940 1.007 1.00 0.00 H new ATOM 177 N VAL A 11 4.921 0.644 -0.371 1.00 0.00 N ATOM 178 CA VAL A 11 4.544 1.694 0.561 1.00 0.00 C ATOM 179 C VAL A 11 3.309 2.424 0.028 1.00 0.00 C ATOM 180 O VAL A 11 2.367 2.683 0.775 1.00 0.00 O ATOM 181 CB VAL A 11 5.731 2.626 0.806 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.267 3.963 1.392 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.773 1.963 1.709 1.00 0.00 C ATOM 0 H VAL A 11 5.735 0.857 -0.947 1.00 0.00 H new ATOM 0 HA VAL A 11 4.277 1.269 1.529 1.00 0.00 H new ATOM 0 HB VAL A 11 6.202 2.827 -0.156 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.131 4.607 1.557 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.581 4.447 0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.759 3.788 2.340 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.606 2.648 1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.319 1.717 2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.137 1.051 1.236 1.00 0.00 H new ATOM 193 N LYS A 12 3.355 2.734 -1.259 1.00 0.00 N ATOM 194 CA LYS A 12 2.251 3.430 -1.901 1.00 0.00 C ATOM 195 C LYS A 12 1.052 2.487 -2.003 1.00 0.00 C ATOM 196 O LYS A 12 -0.045 2.909 -2.367 1.00 0.00 O ATOM 197 CB LYS A 12 2.694 4.011 -3.245 1.00 0.00 C ATOM 198 CG LYS A 12 1.701 5.063 -3.741 1.00 0.00 C ATOM 199 CD LYS A 12 2.106 6.463 -3.276 1.00 0.00 C ATOM 200 CE LYS A 12 2.560 7.324 -4.456 1.00 0.00 C ATOM 201 NZ LYS A 12 4.033 7.454 -4.467 1.00 0.00 N ATOM 0 H LYS A 12 4.138 2.517 -1.875 1.00 0.00 H new ATOM 0 HA LYS A 12 1.936 4.283 -1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.683 4.458 -3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.780 3.211 -3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.653 5.038 -4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.703 4.828 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.264 6.941 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.911 6.388 -2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.222 6.877 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.103 8.311 -4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.324 8.042 -5.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.349 7.901 -3.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.464 6.511 -4.552 1.00 0.00 H new ATOM 215 N ARG A 13 1.299 1.227 -1.676 1.00 0.00 N ATOM 216 CA ARG A 13 0.251 0.221 -1.727 1.00 0.00 C ATOM 217 C ARG A 13 -0.327 -0.013 -0.330 1.00 0.00 C ATOM 218 O ARG A 13 -1.441 -0.517 -0.192 1.00 0.00 O ATOM 219 CB ARG A 13 0.785 -1.103 -2.278 1.00 0.00 C ATOM 220 CG ARG A 13 0.181 -1.408 -3.650 1.00 0.00 C ATOM 221 CD ARG A 13 0.728 -0.454 -4.714 1.00 0.00 C ATOM 222 NE ARG A 13 0.356 -0.936 -6.064 1.00 0.00 N ATOM 223 CZ ARG A 13 0.757 -0.351 -7.213 1.00 0.00 C ATOM 224 NH1 ARG A 13 1.546 0.744 -7.186 1.00 0.00 N ATOM 225 NH2 ARG A 13 0.364 -0.866 -8.364 1.00 0.00 N ATOM 0 H ARG A 13 2.209 0.880 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.531 0.589 -2.391 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.871 -1.057 -2.357 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.550 -1.911 -1.585 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.405 -2.437 -3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.904 -1.320 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.331 0.549 -4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.812 -0.385 -4.629 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.240 -1.761 -6.130 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.844 1.136 -6.293 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.844 1.179 -8.059 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.233 -1.693 -8.375 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.658 -0.437 -9.241 1.00 0.00 H new ATOM 238 N TYR A 14 0.455 0.364 0.671 1.00 0.00 N ATOM 239 CA TYR A 14 0.032 0.202 2.052 1.00 0.00 C ATOM 240 C TYR A 14 -0.874 1.355 2.487 1.00 0.00 C ATOM 241 O TYR A 14 -1.718 1.187 3.368 1.00 0.00 O ATOM 242 CB TYR A 14 1.313 0.232 2.890 1.00 0.00 C ATOM 243 CG TYR A 14 1.428 1.450 3.807 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.526 1.628 4.836 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.435 2.373 3.605 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.635 2.775 5.699 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.543 3.520 4.469 1.00 0.00 C ATOM 248 CZ TYR A 14 1.638 3.664 5.473 1.00 0.00 C ATOM 249 OH TYR A 14 1.740 4.749 6.288 1.00 0.00 O ATOM 0 H TYR A 14 1.378 0.781 0.554 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.529 -0.725 2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.359 -0.672 3.497 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.173 0.211 2.221 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.262 0.907 4.994 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.141 2.235 2.800 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.065 2.926 6.508 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.326 4.250 4.323 1.00 0.00 H new ATOM 0 HH TYR A 14 2.503 5.297 6.009 1.00 0.00 H new ATOM 259 N VAL A 15 -0.671 2.498 1.851 1.00 0.00 N ATOM 260 CA VAL A 15 -1.460 3.679 2.162 1.00 0.00 C ATOM 261 C VAL A 15 -2.748 3.657 1.337 1.00 0.00 C ATOM 262 O VAL A 15 -3.744 4.271 1.718 1.00 0.00 O ATOM 263 CB VAL A 15 -0.625 4.940 1.935 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.321 6.171 2.521 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.781 4.779 2.515 1.00 0.00 C ATOM 0 H VAL A 15 0.029 2.633 1.121 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.748 3.681 3.213 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.529 5.088 0.859 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.706 7.054 2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.291 6.303 2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.462 6.033 3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.353 5.690 2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.713 4.594 3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.280 3.939 2.032 1.00 0.00 H new ATOM 275 N ARG A 16 -2.687 2.943 0.222 1.00 0.00 N ATOM 276 CA ARG A 16 -3.836 2.834 -0.660 1.00 0.00 C ATOM 277 C ARG A 16 -4.782 1.738 -0.167 1.00 0.00 C ATOM 278 O ARG A 16 -5.967 1.740 -0.496 1.00 0.00 O ATOM 279 CB ARG A 16 -3.403 2.518 -2.093 1.00 0.00 C ATOM 280 CG ARG A 16 -4.408 3.071 -3.105 1.00 0.00 C ATOM 281 CD ARG A 16 -5.367 1.977 -3.579 1.00 0.00 C ATOM 282 NE ARG A 16 -4.768 1.235 -4.710 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.743 1.686 -5.982 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.285 2.882 -6.296 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.181 0.939 -6.915 1.00 0.00 N ATOM 0 H ARG A 16 -1.860 2.435 -0.090 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.352 3.794 -0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.419 2.946 -2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.311 1.439 -2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.974 3.885 -2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.876 3.489 -3.960 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.585 1.293 -2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.315 2.420 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.348 0.326 -4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.718 3.452 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.262 3.215 -7.260 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.774 0.036 -6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.154 1.265 -7.881 1.00 0.00 H new ATOM 298 N LYS A 17 -4.222 0.826 0.615 1.00 0.00 N ATOM 299 CA LYS A 17 -5.001 -0.276 1.157 1.00 0.00 C ATOM 300 C LYS A 17 -5.684 0.177 2.448 1.00 0.00 C ATOM 301 O LYS A 17 -6.696 -0.395 2.852 1.00 0.00 O ATOM 302 CB LYS A 17 -4.124 -1.518 1.327 1.00 0.00 C ATOM 303 CG LYS A 17 -4.900 -2.789 0.977 1.00 0.00 C ATOM 304 CD LYS A 17 -4.535 -3.287 -0.423 1.00 0.00 C ATOM 305 CE LYS A 17 -5.292 -4.572 -0.763 1.00 0.00 C ATOM 306 NZ LYS A 17 -5.741 -4.550 -2.173 1.00 0.00 N ATOM 0 H LYS A 17 -3.239 0.827 0.886 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.790 -0.565 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.245 -1.437 0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.767 -1.577 2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.683 -3.565 1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.971 -2.591 1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.769 -2.518 -1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.462 -3.467 -0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.649 -5.436 -0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.152 -4.680 -0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.253 -5.429 -2.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.371 -3.736 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.915 -4.469 -2.799 1.00 0.00 H new ATOM 320 N MET A 18 -5.105 1.199 3.061 1.00 0.00 N ATOM 321 CA MET A 18 -5.647 1.735 4.298 1.00 0.00 C ATOM 322 C MET A 18 -6.859 2.627 4.026 1.00 0.00 C ATOM 323 O MET A 18 -7.891 2.496 4.681 1.00 0.00 O ATOM 324 CB MET A 18 -4.568 2.545 5.019 1.00 0.00 C ATOM 325 CG MET A 18 -4.377 2.049 6.454 1.00 0.00 C ATOM 326 SD MET A 18 -3.847 3.395 7.500 1.00 0.00 S ATOM 327 CE MET A 18 -4.621 2.916 9.036 1.00 0.00 C ATOM 0 H MET A 18 -4.266 1.670 2.724 1.00 0.00 H new ATOM 0 HA MET A 18 -5.967 0.901 4.923 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.626 2.468 4.475 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.845 3.599 5.029 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.311 1.631 6.830 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.638 1.248 6.475 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.391 3.653 9.805 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.701 2.861 8.898 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.245 1.941 9.344 1.00 0.00 H new ATOM 337 N ARG A 19 -6.693 3.516 3.056 1.00 0.00 N ATOM 338 CA ARG A 19 -7.761 4.430 2.688 1.00 0.00 C ATOM 339 C ARG A 19 -8.451 3.953 1.408 1.00 0.00 C ATOM 340 O ARG A 19 -8.158 4.446 0.321 1.00 0.00 O ATOM 341 CB ARG A 19 -7.224 5.845 2.473 1.00 0.00 C ATOM 342 CG ARG A 19 -7.619 6.764 3.631 1.00 0.00 C ATOM 343 CD ARG A 19 -6.792 6.456 4.881 1.00 0.00 C ATOM 344 NE ARG A 19 -7.473 6.991 6.082 1.00 0.00 N ATOM 345 CZ ARG A 19 -7.184 6.613 7.346 1.00 0.00 C ATOM 346 NH1 ARG A 19 -6.224 5.695 7.585 1.00 0.00 N ATOM 347 NH2 ARG A 19 -7.857 7.155 8.345 1.00 0.00 N ATOM 0 H ARG A 19 -5.835 3.622 2.514 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.480 4.447 3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.138 5.816 2.382 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.612 6.247 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.473 7.804 3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.679 6.641 3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.654 5.379 4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.800 6.897 4.789 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.205 7.688 5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.710 5.281 6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.013 5.416 8.543 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.582 7.847 8.155 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.652 6.881 9.306 1.00 0.00 H new ATOM 360 N LYS A 20 -9.354 3.000 1.581 1.00 0.00 N ATOM 361 CA LYS A 20 -10.088 2.450 0.454 1.00 0.00 C ATOM 362 C LYS A 20 -11.516 2.117 0.893 1.00 0.00 C ATOM 363 O LYS A 20 -12.475 2.713 0.406 1.00 0.00 O ATOM 364 CB LYS A 20 -9.336 1.261 -0.148 1.00 0.00 C ATOM 365 CG LYS A 20 -9.132 1.446 -1.653 1.00 0.00 C ATOM 366 CD LYS A 20 -10.268 0.791 -2.443 1.00 0.00 C ATOM 367 CE LYS A 20 -11.492 1.705 -2.504 1.00 0.00 C ATOM 368 NZ LYS A 20 -12.724 0.909 -2.703 1.00 0.00 N ATOM 0 H LYS A 20 -9.595 2.594 2.485 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.164 3.187 -0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.369 1.152 0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.893 0.343 0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.085 2.509 -1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.178 1.011 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.929 0.564 -3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.540 -0.156 -1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.569 2.281 -1.582 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.379 2.420 -3.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.546 1.545 -2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.654 0.378 -3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.839 0.243 -1.912 1.00 0.00 H new ATOM 382 N LEU A 21 -11.611 1.165 1.810 1.00 0.00 N ATOM 383 CA LEU A 21 -12.904 0.745 2.320 1.00 0.00 C ATOM 384 C LEU A 21 -13.263 1.588 3.545 1.00 0.00 C ATOM 385 O LEU A 21 -12.803 1.309 4.652 1.00 0.00 O ATOM 386 CB LEU A 21 -12.912 -0.762 2.588 1.00 0.00 C ATOM 387 CG LEU A 21 -14.222 -1.491 2.280 1.00 0.00 C ATOM 388 CD1 LEU A 21 -14.348 -1.784 0.784 1.00 0.00 C ATOM 389 CD2 LEU A 21 -14.354 -2.760 3.125 1.00 0.00 C ATOM 0 H LEU A 21 -10.813 0.673 2.212 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.680 0.917 1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -12.117 -1.220 1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.666 -0.926 3.637 1.00 0.00 H new ATOM 0 HG LEU A 21 -15.050 -0.835 2.550 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -15.288 -2.302 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -14.330 -0.847 0.227 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.516 -2.412 0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -15.293 -3.259 2.887 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.522 -3.430 2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.341 -2.496 4.182 1.00 0.00 H new ATOM 401 N LYS A 22 -14.081 2.603 3.307 1.00 0.00 N ATOM 402 CA LYS A 22 -14.506 3.489 4.377 1.00 0.00 C ATOM 403 C LYS A 22 -15.796 2.949 4.998 1.00 0.00 C ATOM 404 O LYS A 22 -16.134 3.290 6.131 1.00 0.00 O ATOM 405 CB LYS A 22 -14.622 4.927 3.868 1.00 0.00 C ATOM 406 CG LYS A 22 -15.736 5.051 2.825 1.00 0.00 C ATOM 407 CD LYS A 22 -16.887 5.910 3.353 1.00 0.00 C ATOM 408 CE LYS A 22 -17.436 6.824 2.256 1.00 0.00 C ATOM 409 NZ LYS A 22 -17.415 8.236 2.701 1.00 0.00 N ATOM 0 H LYS A 22 -14.461 2.831 2.388 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.758 3.516 5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -14.825 5.597 4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.674 5.240 3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -15.337 5.493 1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.107 4.060 2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.683 5.267 3.728 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.541 6.512 4.193 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -16.841 6.713 1.350 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -18.455 6.530 2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -17.791 8.844 1.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -18.002 8.340 3.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -16.437 8.517 2.918 1.00 0.00 H new ATOM 423 N LEU A 23 -16.482 2.117 4.228 1.00 0.00 N ATOM 424 CA LEU A 23 -17.728 1.527 4.689 1.00 0.00 C ATOM 425 C LEU A 23 -17.425 0.482 5.764 1.00 0.00 C ATOM 426 O LEU A 23 -16.605 -0.410 5.554 1.00 0.00 O ATOM 427 CB LEU A 23 -18.530 0.980 3.506 1.00 0.00 C ATOM 428 CG LEU A 23 -17.851 -0.120 2.687 1.00 0.00 C ATOM 429 CD1 LEU A 23 -18.688 -1.400 2.689 1.00 0.00 C ATOM 430 CD2 LEU A 23 -17.546 0.363 1.267 1.00 0.00 C ATOM 0 H LEU A 23 -16.199 1.837 3.289 1.00 0.00 H new ATOM 0 HA LEU A 23 -18.362 2.284 5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -19.477 0.593 3.882 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -18.767 1.809 2.839 1.00 0.00 H new ATOM 0 HG LEU A 23 -16.897 -0.358 3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -18.183 -2.166 2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -18.811 -1.752 3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -19.667 -1.195 2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -17.064 -0.438 0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -18.475 0.645 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -16.882 1.226 1.311 1.00 0.00 H new TER 442 LEU A 23