USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 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 LYS N :NH3+ -120:sc= 0.0734 (180deg=-0.215) USER MOD Single : A 1 LYS NZ :NH3+ -111:sc= -1.22 (180deg=-3.87!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 132:sc= -1.07 (180deg=-2.99!) USER MOD Single : A 7 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 15 HIS : no HD1:sc= -0.43 X(o=-0.43,f=-0.75) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -18.928 4.498 -4.862 1.00 0.00 N ATOM 2 CA LYS A 1 -18.545 3.123 -4.425 1.00 0.00 C ATOM 3 C LYS A 1 -17.496 3.196 -3.312 1.00 0.00 C ATOM 4 O LYS A 1 -17.203 4.254 -2.790 1.00 0.00 O ATOM 5 CB LYS A 1 -17.963 2.454 -5.673 1.00 0.00 C ATOM 6 CG LYS A 1 -16.578 3.032 -5.967 1.00 0.00 C ATOM 7 CD LYS A 1 -15.513 1.963 -5.714 1.00 0.00 C ATOM 8 CE LYS A 1 -14.527 1.937 -6.886 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.218 1.535 -6.293 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.947 4.640 -4.709 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.394 5.199 -4.310 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.711 4.614 -5.872 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.392 2.566 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.894 1.377 -5.522 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.623 2.614 -6.525 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.527 3.373 -7.001 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.393 3.901 -5.335 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.984 2.174 -4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.983 0.986 -5.599 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.845 1.230 -7.652 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.458 2.914 -7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.562 2.341 -6.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.360 1.239 -5.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.819 0.744 -6.837 1.00 0.00 H new ATOM 25 N LEU A 2 -16.929 2.080 -2.942 1.00 0.00 N ATOM 26 CA LEU A 2 -15.902 2.085 -1.861 1.00 0.00 C ATOM 27 C LEU A 2 -14.541 1.662 -2.419 1.00 0.00 C ATOM 28 O LEU A 2 -14.373 0.559 -2.900 1.00 0.00 O ATOM 29 CB LEU A 2 -16.398 1.063 -0.838 1.00 0.00 C ATOM 30 CG LEU A 2 -17.645 1.599 -0.137 1.00 0.00 C ATOM 31 CD1 LEU A 2 -18.872 0.814 -0.606 1.00 0.00 C ATOM 32 CD2 LEU A 2 -17.480 1.438 1.376 1.00 0.00 C ATOM 0 H LEU A 2 -17.133 1.164 -3.342 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.773 3.074 -1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.625 0.119 -1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.617 0.859 -0.106 1.00 0.00 H new ATOM 0 HG LEU A 2 -17.778 2.653 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -19.762 1.196 -0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -18.985 0.926 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -18.744 -0.241 -0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -18.367 1.819 1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.350 0.383 1.618 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.605 1.997 1.708 1.00 0.00 H new ATOM 44 N LYS A 3 -13.569 2.529 -2.358 1.00 0.00 N ATOM 45 CA LYS A 3 -12.220 2.172 -2.885 1.00 0.00 C ATOM 46 C LYS A 3 -11.299 1.749 -1.738 1.00 0.00 C ATOM 47 O LYS A 3 -10.143 1.438 -1.941 1.00 0.00 O ATOM 48 CB LYS A 3 -11.698 3.449 -3.549 1.00 0.00 C ATOM 49 CG LYS A 3 -12.820 4.101 -4.362 1.00 0.00 C ATOM 50 CD LYS A 3 -12.221 4.931 -5.500 1.00 0.00 C ATOM 51 CE LYS A 3 -13.352 5.517 -6.349 1.00 0.00 C ATOM 52 NZ LYS A 3 -12.803 5.579 -7.733 1.00 0.00 N ATOM 0 H LYS A 3 -13.649 3.468 -1.967 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.260 1.338 -3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.334 4.143 -2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.854 3.215 -4.198 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.480 3.334 -4.767 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.427 4.736 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.603 5.732 -5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.573 4.309 -6.117 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.243 4.891 -6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.640 6.506 -5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.522 5.971 -8.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.960 6.187 -7.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.544 4.622 -8.047 1.00 0.00 H new ATOM 66 N LEU A 4 -11.799 1.736 -0.534 1.00 0.00 N ATOM 67 CA LEU A 4 -10.944 1.332 0.618 1.00 0.00 C ATOM 68 C LEU A 4 -10.395 -0.070 0.394 1.00 0.00 C ATOM 69 O LEU A 4 -9.415 -0.468 0.992 1.00 0.00 O ATOM 70 CB LEU A 4 -11.867 1.383 1.840 1.00 0.00 C ATOM 71 CG LEU A 4 -11.292 0.519 2.966 1.00 0.00 C ATOM 72 CD1 LEU A 4 -11.653 1.137 4.318 1.00 0.00 C ATOM 73 CD2 LEU A 4 -11.880 -0.892 2.880 1.00 0.00 C ATOM 0 H LEU A 4 -12.759 1.987 -0.298 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.081 1.985 0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.977 2.413 2.180 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.862 1.028 1.570 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.208 0.468 2.865 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.244 0.522 5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.235 2.142 4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.737 1.188 4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.470 -1.506 3.682 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.964 -0.841 2.980 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.625 -1.335 1.917 1.00 0.00 H new ATOM 85 N PHE A 5 -10.997 -0.810 -0.479 1.00 0.00 N ATOM 86 CA PHE A 5 -10.483 -2.174 -0.759 1.00 0.00 C ATOM 87 C PHE A 5 -9.066 -2.056 -1.307 1.00 0.00 C ATOM 88 O PHE A 5 -8.297 -2.998 -1.310 1.00 0.00 O ATOM 89 CB PHE A 5 -11.426 -2.743 -1.811 1.00 0.00 C ATOM 90 CG PHE A 5 -12.146 -3.944 -1.245 1.00 0.00 C ATOM 91 CD1 PHE A 5 -11.519 -5.196 -1.231 1.00 0.00 C ATOM 92 CD2 PHE A 5 -13.443 -3.806 -0.735 1.00 0.00 C ATOM 93 CE1 PHE A 5 -12.189 -6.309 -0.707 1.00 0.00 C ATOM 94 CE2 PHE A 5 -14.112 -4.918 -0.211 1.00 0.00 C ATOM 95 CZ PHE A 5 -13.486 -6.169 -0.197 1.00 0.00 C ATOM 0 H PHE A 5 -11.822 -0.534 -1.012 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.447 -2.812 0.124 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.147 -1.985 -2.117 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.865 -3.028 -2.701 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.519 -5.304 -1.624 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.927 -2.841 -0.746 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.706 -7.275 -0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -15.112 -4.810 0.183 1.00 0.00 H new ATOM 0 HZ PHE A 5 -14.003 -7.027 0.207 1.00 0.00 H new ATOM 105 N LYS A 6 -8.721 -0.887 -1.759 1.00 0.00 N ATOM 106 CA LYS A 6 -7.353 -0.660 -2.302 1.00 0.00 C ATOM 107 C LYS A 6 -6.338 -0.719 -1.166 1.00 0.00 C ATOM 108 O LYS A 6 -5.162 -0.945 -1.374 1.00 0.00 O ATOM 109 CB LYS A 6 -7.392 0.741 -2.914 1.00 0.00 C ATOM 110 CG LYS A 6 -8.260 0.728 -4.173 1.00 0.00 C ATOM 111 CD LYS A 6 -7.759 1.798 -5.147 1.00 0.00 C ATOM 112 CE LYS A 6 -7.932 3.184 -4.519 1.00 0.00 C ATOM 113 NZ LYS A 6 -6.638 3.471 -3.830 1.00 0.00 N ATOM 0 H LYS A 6 -9.332 -0.070 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.065 -1.411 -3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.792 1.453 -2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.382 1.069 -3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.222 -0.254 -4.644 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.301 0.917 -3.912 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.710 1.624 -5.386 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.313 1.740 -6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.148 3.935 -5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.763 3.195 -3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.315 4.427 -4.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.772 3.412 -2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.925 2.774 -4.126 1.00 0.00 H new ATOM 127 N LYS A 7 -6.792 -0.522 0.036 1.00 0.00 N ATOM 128 CA LYS A 7 -5.866 -0.570 1.201 1.00 0.00 C ATOM 129 C LYS A 7 -5.686 -2.016 1.682 1.00 0.00 C ATOM 130 O LYS A 7 -5.344 -2.262 2.823 1.00 0.00 O ATOM 131 CB LYS A 7 -6.541 0.275 2.281 1.00 0.00 C ATOM 132 CG LYS A 7 -5.519 0.624 3.363 1.00 0.00 C ATOM 133 CD LYS A 7 -6.236 1.208 4.582 1.00 0.00 C ATOM 134 CE LYS A 7 -5.348 2.270 5.239 1.00 0.00 C ATOM 135 NZ LYS A 7 -5.929 3.577 4.818 1.00 0.00 N ATOM 0 H LYS A 7 -7.767 -0.329 0.265 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.873 -0.195 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.950 1.186 1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.377 -0.272 2.717 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.961 -0.267 3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.796 1.342 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.186 1.649 4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.464 0.417 5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.350 2.169 6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.313 2.175 4.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.373 4.353 5.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.908 3.648 3.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.913 3.642 5.149 1.00 0.00 H new ATOM 149 N ILE A 8 -5.908 -2.975 0.823 1.00 0.00 N ATOM 150 CA ILE A 8 -5.743 -4.400 1.236 1.00 0.00 C ATOM 151 C ILE A 8 -4.630 -5.059 0.419 1.00 0.00 C ATOM 152 O ILE A 8 -4.237 -6.180 0.674 1.00 0.00 O ATOM 153 CB ILE A 8 -7.085 -5.064 0.936 1.00 0.00 C ATOM 154 CG1 ILE A 8 -8.223 -4.164 1.427 1.00 0.00 C ATOM 155 CG2 ILE A 8 -7.155 -6.416 1.649 1.00 0.00 C ATOM 156 CD1 ILE A 8 -9.536 -4.950 1.416 1.00 0.00 C ATOM 0 H ILE A 8 -6.196 -2.834 -0.145 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.470 -4.493 2.287 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.184 -5.216 -0.139 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.009 -3.806 2.434 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.308 -3.285 0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.113 -6.891 1.435 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.346 -7.056 1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.056 -6.266 2.724 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -10.346 -4.310 1.765 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -9.751 -5.286 0.401 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -9.448 -5.815 2.073 1.00 0.00 H new ATOM 168 N GLY A 9 -4.124 -4.369 -0.563 1.00 0.00 N ATOM 169 CA GLY A 9 -3.038 -4.948 -1.403 1.00 0.00 C ATOM 170 C GLY A 9 -1.809 -4.042 -1.348 1.00 0.00 C ATOM 171 O GLY A 9 -0.893 -4.171 -2.136 1.00 0.00 O ATOM 0 H GLY A 9 -4.416 -3.426 -0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.783 -5.946 -1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.378 -5.054 -2.433 1.00 0.00 H new ATOM 175 N ILE A 10 -1.785 -3.124 -0.427 1.00 0.00 N ATOM 176 CA ILE A 10 -0.616 -2.203 -0.319 1.00 0.00 C ATOM 177 C ILE A 10 0.396 -2.736 0.693 1.00 0.00 C ATOM 178 O ILE A 10 0.995 -1.988 1.439 1.00 0.00 O ATOM 179 CB ILE A 10 -1.200 -0.872 0.154 1.00 0.00 C ATOM 180 CG1 ILE A 10 -2.225 -0.376 -0.868 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.076 0.157 0.291 1.00 0.00 C ATOM 182 CD1 ILE A 10 -2.832 0.943 -0.386 1.00 0.00 C ATOM 0 H ILE A 10 -2.524 -2.969 0.259 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.086 -2.102 -1.266 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.686 -1.009 1.120 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.748 -0.236 -1.838 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.009 -1.121 -1.003 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.491 1.107 0.628 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.655 -0.198 1.017 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.410 0.296 -0.675 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.562 1.295 -1.115 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.324 0.788 0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.043 1.687 -0.274 1.00 0.00 H new ATOM 194 N GLY A 11 0.603 -4.021 0.718 1.00 0.00 N ATOM 195 CA GLY A 11 1.590 -4.590 1.674 1.00 0.00 C ATOM 196 C GLY A 11 2.985 -4.125 1.285 1.00 0.00 C ATOM 197 O GLY A 11 3.481 -3.126 1.766 1.00 0.00 O ATOM 0 H GLY A 11 0.133 -4.700 0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.357 -4.271 2.690 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.540 -5.679 1.663 1.00 0.00 H new ATOM 201 N LYS A 12 3.615 -4.845 0.412 1.00 0.00 N ATOM 202 CA LYS A 12 4.983 -4.458 -0.026 1.00 0.00 C ATOM 203 C LYS A 12 4.909 -3.258 -0.965 1.00 0.00 C ATOM 204 O LYS A 12 5.908 -2.642 -1.280 1.00 0.00 O ATOM 205 CB LYS A 12 5.542 -5.682 -0.751 1.00 0.00 C ATOM 206 CG LYS A 12 6.668 -6.297 0.083 1.00 0.00 C ATOM 207 CD LYS A 12 6.979 -7.702 -0.437 1.00 0.00 C ATOM 208 CE LYS A 12 8.434 -8.056 -0.122 1.00 0.00 C ATOM 209 NZ LYS A 12 8.788 -9.112 -1.110 1.00 0.00 N ATOM 0 H LYS A 12 3.243 -5.690 -0.022 1.00 0.00 H new ATOM 0 HA LYS A 12 5.618 -4.169 0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.752 -6.415 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.917 -5.396 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.559 -5.672 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.375 -6.342 1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.310 -8.428 0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.807 -7.749 -1.512 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.084 -7.186 -0.222 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.541 -8.418 0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.773 -9.410 -0.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.156 -9.929 -0.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.682 -8.735 -2.074 1.00 0.00 H new ATOM 223 N PHE A 13 3.733 -2.909 -1.403 1.00 0.00 N ATOM 224 CA PHE A 13 3.607 -1.734 -2.307 1.00 0.00 C ATOM 225 C PHE A 13 4.126 -0.505 -1.583 1.00 0.00 C ATOM 226 O PHE A 13 4.597 0.443 -2.180 1.00 0.00 O ATOM 227 CB PHE A 13 2.115 -1.602 -2.598 1.00 0.00 C ATOM 228 CG PHE A 13 1.894 -1.575 -4.090 1.00 0.00 C ATOM 229 CD1 PHE A 13 1.847 -2.774 -4.811 1.00 0.00 C ATOM 230 CD2 PHE A 13 1.737 -0.352 -4.752 1.00 0.00 C ATOM 231 CE1 PHE A 13 1.642 -2.750 -6.195 1.00 0.00 C ATOM 232 CE2 PHE A 13 1.532 -0.328 -6.137 1.00 0.00 C ATOM 233 CZ PHE A 13 1.484 -1.527 -6.858 1.00 0.00 C ATOM 0 H PHE A 13 2.859 -3.383 -1.176 1.00 0.00 H new ATOM 0 HA PHE A 13 4.176 -1.844 -3.230 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.572 -2.436 -2.154 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.725 -0.691 -2.145 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.969 -3.717 -4.299 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.774 0.573 -4.195 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.606 -3.675 -6.752 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.411 0.615 -6.649 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.325 -1.509 -7.926 1.00 0.00 H new ATOM 243 N LEU A 14 4.057 -0.538 -0.292 1.00 0.00 N ATOM 244 CA LEU A 14 4.561 0.602 0.514 1.00 0.00 C ATOM 245 C LEU A 14 6.074 0.483 0.635 1.00 0.00 C ATOM 246 O LEU A 14 6.779 1.447 0.856 1.00 0.00 O ATOM 247 CB LEU A 14 3.886 0.452 1.876 1.00 0.00 C ATOM 248 CG LEU A 14 3.413 1.823 2.360 1.00 0.00 C ATOM 249 CD1 LEU A 14 4.620 2.747 2.531 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.457 2.424 1.325 1.00 0.00 C ATOM 0 H LEU A 14 3.670 -1.312 0.249 1.00 0.00 H new ATOM 0 HA LEU A 14 4.342 1.575 0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.040 -0.232 1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.583 0.021 2.594 1.00 0.00 H new ATOM 0 HG LEU A 14 2.899 1.715 3.315 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.284 3.725 2.876 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.305 2.319 3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.133 2.856 1.575 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.118 3.402 1.667 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.974 2.533 0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.597 1.766 1.198 1.00 0.00 H new ATOM 262 N HIS A 15 6.570 -0.706 0.476 1.00 0.00 N ATOM 263 CA HIS A 15 8.032 -0.937 0.559 1.00 0.00 C ATOM 264 C HIS A 15 8.668 -0.682 -0.803 1.00 0.00 C ATOM 265 O HIS A 15 9.731 -0.099 -0.915 1.00 0.00 O ATOM 266 CB HIS A 15 8.152 -2.410 0.946 1.00 0.00 C ATOM 267 CG HIS A 15 9.276 -2.610 1.924 1.00 0.00 C ATOM 268 ND1 HIS A 15 9.693 -1.620 2.801 1.00 0.00 N ATOM 269 CD2 HIS A 15 10.068 -3.697 2.184 1.00 0.00 C ATOM 270 CE1 HIS A 15 10.695 -2.130 3.541 1.00 0.00 C ATOM 271 NE2 HIS A 15 10.964 -3.394 3.205 1.00 0.00 N ATOM 0 H HIS A 15 6.015 -1.541 0.289 1.00 0.00 H new ATOM 0 HA HIS A 15 8.534 -0.281 1.271 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.215 -2.754 1.385 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.327 -3.013 0.055 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.006 -4.647 1.673 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.218 -1.584 4.312 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.673 -4.006 3.609 1.00 0.00 H new ATOM 279 N SER A 16 8.013 -1.114 -1.836 1.00 0.00 N ATOM 280 CA SER A 16 8.555 -0.907 -3.208 1.00 0.00 C ATOM 281 C SER A 16 8.456 0.569 -3.589 1.00 0.00 C ATOM 282 O SER A 16 9.015 1.010 -4.575 1.00 0.00 O ATOM 283 CB SER A 16 7.676 -1.762 -4.119 1.00 0.00 C ATOM 284 OG SER A 16 8.289 -1.870 -5.397 1.00 0.00 O ATOM 0 H SER A 16 7.120 -1.605 -1.793 1.00 0.00 H new ATOM 0 HA SER A 16 9.605 -1.187 -3.287 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.537 -2.752 -3.685 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.687 -1.314 -4.214 1.00 0.00 H new ATOM 0 HG SER A 16 7.728 -2.419 -5.983 1.00 0.00 H new ATOM 290 N ALA A 17 7.754 1.334 -2.805 1.00 0.00 N ATOM 291 CA ALA A 17 7.619 2.786 -3.104 1.00 0.00 C ATOM 292 C ALA A 17 8.607 3.580 -2.255 1.00 0.00 C ATOM 293 O ALA A 17 8.928 4.715 -2.547 1.00 0.00 O ATOM 294 CB ALA A 17 6.178 3.138 -2.734 1.00 0.00 C ATOM 0 H ALA A 17 7.266 1.017 -1.967 1.00 0.00 H new ATOM 0 HA ALA A 17 7.832 3.020 -4.147 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.001 4.196 -2.927 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.492 2.540 -3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.012 2.929 -1.677 1.00 0.00 H new ATOM 300 N LYS A 18 9.101 2.980 -1.212 1.00 0.00 N ATOM 301 CA LYS A 18 10.083 3.683 -0.339 1.00 0.00 C ATOM 302 C LYS A 18 11.480 3.569 -0.945 1.00 0.00 C ATOM 303 O LYS A 18 12.406 4.244 -0.542 1.00 0.00 O ATOM 304 CB LYS A 18 10.010 2.958 1.006 1.00 0.00 C ATOM 305 CG LYS A 18 10.576 3.857 2.107 1.00 0.00 C ATOM 306 CD LYS A 18 9.426 4.536 2.854 1.00 0.00 C ATOM 307 CE LYS A 18 9.828 5.967 3.216 1.00 0.00 C ATOM 308 NZ LYS A 18 9.237 6.812 2.141 1.00 0.00 N ATOM 0 H LYS A 18 8.868 2.030 -0.924 1.00 0.00 H new ATOM 0 HA LYS A 18 9.866 4.746 -0.231 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.977 2.695 1.233 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.573 2.026 0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.176 3.267 2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.236 4.608 1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.530 4.544 2.234 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.183 3.976 3.757 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.445 6.249 4.197 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.912 6.076 3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.469 7.810 2.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.625 6.524 1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.204 6.692 2.134 1.00 0.00 H new ATOM 322 N LYS A 19 11.626 2.723 -1.924 1.00 0.00 N ATOM 323 CA LYS A 19 12.950 2.559 -2.585 1.00 0.00 C ATOM 324 C LYS A 19 12.819 2.852 -4.081 1.00 0.00 C ATOM 325 O LYS A 19 13.744 2.660 -4.845 1.00 0.00 O ATOM 326 CB LYS A 19 13.332 1.097 -2.359 1.00 0.00 C ATOM 327 CG LYS A 19 14.843 0.992 -2.144 1.00 0.00 C ATOM 328 CD LYS A 19 15.396 -0.183 -2.953 1.00 0.00 C ATOM 329 CE LYS A 19 16.812 0.147 -3.429 1.00 0.00 C ATOM 330 NZ LYS A 19 17.614 -1.069 -3.118 1.00 0.00 N ATOM 0 H LYS A 19 10.881 2.134 -2.297 1.00 0.00 H new ATOM 0 HA LYS A 19 13.702 3.239 -2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.802 0.701 -1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.033 0.495 -3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.329 1.918 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.061 0.852 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.407 -1.086 -2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.751 -0.385 -3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.828 0.369 -4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 19 17.207 1.023 -2.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 18.599 -0.920 -3.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.585 -1.251 -2.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.218 -1.885 -3.626 1.00 0.00 H new ATOM 344 N PHE A 20 11.672 3.313 -4.503 1.00 0.00 N ATOM 345 CA PHE A 20 11.475 3.615 -5.947 1.00 0.00 C ATOM 346 C PHE A 20 10.405 4.697 -6.111 1.00 0.00 C ATOM 347 O PHE A 20 10.501 5.543 -6.978 1.00 0.00 O ATOM 348 CB PHE A 20 11.006 2.296 -6.559 1.00 0.00 C ATOM 349 CG PHE A 20 11.609 2.134 -7.932 1.00 0.00 C ATOM 350 CD1 PHE A 20 12.986 1.915 -8.071 1.00 0.00 C ATOM 351 CD2 PHE A 20 10.793 2.202 -9.067 1.00 0.00 C ATOM 352 CE1 PHE A 20 13.544 1.763 -9.346 1.00 0.00 C ATOM 353 CE2 PHE A 20 11.351 2.050 -10.341 1.00 0.00 C ATOM 354 CZ PHE A 20 12.727 1.831 -10.481 1.00 0.00 C ATOM 0 H PHE A 20 10.863 3.493 -3.908 1.00 0.00 H new ATOM 0 HA PHE A 20 12.380 3.987 -6.426 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.300 1.462 -5.921 1.00 0.00 H new ATOM 0 HB3 PHE A 20 9.918 2.280 -6.624 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.616 1.864 -7.195 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.732 2.372 -8.959 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.605 1.593 -9.454 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.721 2.102 -11.216 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.158 1.715 -11.464 1.00 0.00 H new HETATM 364 N NH2 A 21 9.382 4.707 -5.301 1.00 0.00 N TER 367 NH2 A 21