USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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+ 171:sc= 0 (180deg=-0.0981) USER MOD Single : A 1 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00269) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.913 K(o=-0.91,f=-1.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= -0.0955 (180deg=-0.166) USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= -0.0296 (180deg=-0.0315) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 18.145 -0.569 -6.507 1.00 0.00 N ATOM 2 CA LYS A 1 18.390 -0.071 -5.123 1.00 0.00 C ATOM 3 C LYS A 1 17.167 0.699 -4.615 1.00 0.00 C ATOM 4 O LYS A 1 16.281 1.043 -5.371 1.00 0.00 O ATOM 5 CB LYS A 1 19.600 0.854 -5.245 1.00 0.00 C ATOM 6 CG LYS A 1 20.715 0.357 -4.325 1.00 0.00 C ATOM 7 CD LYS A 1 21.565 -0.675 -5.068 1.00 0.00 C ATOM 8 CE LYS A 1 21.337 -2.059 -4.458 1.00 0.00 C ATOM 9 NZ LYS A 1 20.763 -2.874 -5.564 1.00 0.00 N ATOM 0 H1 LYS A 1 19.028 -0.955 -6.899 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.421 -1.315 -6.484 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.815 0.215 -7.105 1.00 0.00 H new ATOM 0 HA LYS A 1 18.569 -0.881 -4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 1 19.950 0.879 -6.277 1.00 0.00 H new ATOM 0 HB3 LYS A 1 19.321 1.873 -4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 1 21.336 1.193 -4.004 1.00 0.00 H new ATOM 0 HG3 LYS A 1 20.288 -0.087 -3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 1 21.302 -0.684 -6.126 1.00 0.00 H new ATOM 0 HD3 LYS A 1 22.620 -0.407 -5.004 1.00 0.00 H new ATOM 0 HE2 LYS A 1 22.270 -2.489 -4.093 1.00 0.00 H new ATOM 0 HE3 LYS A 1 20.656 -2.009 -3.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 20.594 -3.844 -5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.864 -2.453 -5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 21.430 -2.895 -6.362 1.00 0.00 H new ATOM 25 N LEU A 2 17.109 0.965 -3.338 1.00 0.00 N ATOM 26 CA LEU A 2 15.937 1.705 -2.786 1.00 0.00 C ATOM 27 C LEU A 2 14.641 1.062 -3.283 1.00 0.00 C ATOM 28 O LEU A 2 14.039 1.513 -4.238 1.00 0.00 O ATOM 29 CB LEU A 2 16.073 3.133 -3.320 1.00 0.00 C ATOM 30 CG LEU A 2 16.792 3.997 -2.282 1.00 0.00 C ATOM 31 CD1 LEU A 2 18.235 3.512 -2.132 1.00 0.00 C ATOM 32 CD2 LEU A 2 16.789 5.458 -2.739 1.00 0.00 C ATOM 0 H LEU A 2 17.820 0.703 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 2 15.909 1.688 -1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 2 16.630 3.131 -4.257 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.088 3.548 -3.536 1.00 0.00 H new ATOM 0 HG LEU A 2 16.278 3.918 -1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 2 18.750 4.126 -1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 2 18.237 2.472 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 2 18.747 3.592 -3.091 1.00 0.00 H new ATOM 0 HD21 LEU A 2 17.302 6.072 -1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 2 17.302 5.541 -3.697 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.761 5.803 -2.848 1.00 0.00 H new ATOM 44 N LYS A 3 14.212 0.005 -2.648 1.00 0.00 N ATOM 45 CA LYS A 3 12.961 -0.675 -3.091 1.00 0.00 C ATOM 46 C LYS A 3 12.166 -1.182 -1.883 1.00 0.00 C ATOM 47 O LYS A 3 11.928 -2.365 -1.737 1.00 0.00 O ATOM 48 CB LYS A 3 13.440 -1.845 -3.949 1.00 0.00 C ATOM 49 CG LYS A 3 12.823 -1.742 -5.343 1.00 0.00 C ATOM 50 CD LYS A 3 11.354 -2.164 -5.282 1.00 0.00 C ATOM 51 CE LYS A 3 11.003 -2.978 -6.529 1.00 0.00 C ATOM 52 NZ LYS A 3 9.715 -2.407 -7.011 1.00 0.00 N ATOM 0 H LYS A 3 14.673 -0.417 -1.842 1.00 0.00 H new ATOM 0 HA LYS A 3 12.298 -0.005 -3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.528 -1.836 -4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.158 -2.790 -3.484 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.904 -0.720 -5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.367 -2.378 -6.041 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.172 -2.756 -4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.714 -1.284 -5.218 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.781 -2.893 -7.288 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.902 -4.037 -6.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.409 -2.914 -7.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.992 -2.508 -6.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.844 -1.399 -7.234 1.00 0.00 H new ATOM 66 N LEU A 4 11.749 -0.297 -1.021 1.00 0.00 N ATOM 67 CA LEU A 4 10.965 -0.730 0.172 1.00 0.00 C ATOM 68 C LEU A 4 9.536 -0.205 0.069 1.00 0.00 C ATOM 69 O LEU A 4 8.778 -0.236 1.018 1.00 0.00 O ATOM 70 CB LEU A 4 11.691 -0.120 1.370 1.00 0.00 C ATOM 71 CG LEU A 4 12.918 -0.970 1.697 1.00 0.00 C ATOM 72 CD1 LEU A 4 14.042 -0.636 0.716 1.00 0.00 C ATOM 73 CD2 LEU A 4 13.380 -0.673 3.125 1.00 0.00 C ATOM 0 H LEU A 4 11.916 0.707 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 4 10.898 -1.814 0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.991 0.904 1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.024 -0.075 2.231 1.00 0.00 H new ATOM 0 HG LEU A 4 12.663 -2.026 1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.919 -1.241 0.947 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.712 -0.848 -0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.298 0.420 0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.255 -1.280 3.358 1.00 0.00 H new ATOM 0 HD22 LEU A 4 13.637 0.383 3.212 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.578 -0.910 3.824 1.00 0.00 H new ATOM 85 N PHE A 5 9.159 0.257 -1.087 1.00 0.00 N ATOM 86 CA PHE A 5 7.773 0.762 -1.266 1.00 0.00 C ATOM 87 C PHE A 5 6.816 -0.421 -1.312 1.00 0.00 C ATOM 88 O PHE A 5 5.628 -0.293 -1.089 1.00 0.00 O ATOM 89 CB PHE A 5 7.790 1.491 -2.605 1.00 0.00 C ATOM 90 CG PHE A 5 7.480 2.953 -2.387 1.00 0.00 C ATOM 91 CD1 PHE A 5 8.399 3.771 -1.719 1.00 0.00 C ATOM 92 CD2 PHE A 5 6.275 3.489 -2.854 1.00 0.00 C ATOM 93 CE1 PHE A 5 8.111 5.127 -1.518 1.00 0.00 C ATOM 94 CE2 PHE A 5 5.987 4.844 -2.652 1.00 0.00 C ATOM 95 CZ PHE A 5 6.906 5.663 -1.984 1.00 0.00 C ATOM 0 H PHE A 5 9.751 0.307 -1.916 1.00 0.00 H new ATOM 0 HA PHE A 5 7.450 1.418 -0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.766 1.382 -3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.057 1.050 -3.281 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.329 3.357 -1.359 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.567 2.858 -3.370 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.820 5.759 -1.003 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.056 5.258 -3.011 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.684 6.709 -1.829 1.00 0.00 H new ATOM 105 N LYS A 6 7.339 -1.576 -1.594 1.00 0.00 N ATOM 106 CA LYS A 6 6.484 -2.792 -1.652 1.00 0.00 C ATOM 107 C LYS A 6 6.093 -3.211 -0.240 1.00 0.00 C ATOM 108 O LYS A 6 5.132 -3.924 -0.032 1.00 0.00 O ATOM 109 CB LYS A 6 7.350 -3.864 -2.317 1.00 0.00 C ATOM 110 CG LYS A 6 6.488 -5.081 -2.660 1.00 0.00 C ATOM 111 CD LYS A 6 7.382 -6.312 -2.828 1.00 0.00 C ATOM 112 CE LYS A 6 7.779 -6.459 -4.299 1.00 0.00 C ATOM 113 NZ LYS A 6 9.175 -6.976 -4.271 1.00 0.00 N ATOM 0 H LYS A 6 8.328 -1.733 -1.788 1.00 0.00 H new ATOM 0 HA LYS A 6 5.560 -2.627 -2.207 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.810 -3.465 -3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.161 -4.156 -1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.756 -5.255 -1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.929 -4.897 -3.578 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.273 -6.215 -2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.856 -7.205 -2.492 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.114 -7.147 -4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.722 -5.504 -4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.518 -7.103 -5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.787 -6.297 -3.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.197 -7.890 -3.774 1.00 0.00 H new ATOM 127 N LYS A 7 6.829 -2.765 0.733 1.00 0.00 N ATOM 128 CA LYS A 7 6.497 -3.131 2.138 1.00 0.00 C ATOM 129 C LYS A 7 5.226 -2.406 2.578 1.00 0.00 C ATOM 130 O LYS A 7 4.652 -2.700 3.607 1.00 0.00 O ATOM 131 CB LYS A 7 7.695 -2.673 2.970 1.00 0.00 C ATOM 132 CG LYS A 7 8.812 -3.715 2.882 1.00 0.00 C ATOM 133 CD LYS A 7 8.372 -4.999 3.587 1.00 0.00 C ATOM 134 CE LYS A 7 9.456 -5.434 4.576 1.00 0.00 C ATOM 135 NZ LYS A 7 8.766 -6.347 5.532 1.00 0.00 N ATOM 0 H LYS A 7 7.645 -2.164 0.620 1.00 0.00 H new ATOM 0 HA LYS A 7 6.314 -4.199 2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.054 -1.709 2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.396 -2.533 4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.047 -3.923 1.838 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.721 -3.328 3.343 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.431 -4.835 4.112 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.195 -5.787 2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.274 -5.943 4.066 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.887 -4.576 5.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.447 -6.686 6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.997 -5.834 6.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.372 -7.159 5.014 1.00 0.00 H new ATOM 149 N ILE A 8 4.781 -1.463 1.800 1.00 0.00 N ATOM 150 CA ILE A 8 3.544 -0.719 2.163 1.00 0.00 C ATOM 151 C ILE A 8 2.349 -1.668 2.168 1.00 0.00 C ATOM 152 O ILE A 8 1.807 -2.006 3.201 1.00 0.00 O ATOM 153 CB ILE A 8 3.386 0.345 1.075 1.00 0.00 C ATOM 154 CG1 ILE A 8 4.498 1.391 1.214 1.00 0.00 C ATOM 155 CG2 ILE A 8 2.028 1.030 1.227 1.00 0.00 C ATOM 156 CD1 ILE A 8 4.171 2.601 0.335 1.00 0.00 C ATOM 0 H ILE A 8 5.221 -1.174 0.926 1.00 0.00 H new ATOM 0 HA ILE A 8 3.602 -0.274 3.156 1.00 0.00 H new ATOM 0 HB ILE A 8 3.451 -0.128 0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.594 1.699 2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.455 0.961 0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.914 1.788 0.452 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.234 0.290 1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.966 1.501 2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.961 3.346 0.433 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.097 2.285 -0.706 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.222 3.035 0.651 1.00 0.00 H new ATOM 168 N GLY A 9 1.948 -2.101 1.016 1.00 0.00 N ATOM 169 CA GLY A 9 0.792 -3.039 0.924 1.00 0.00 C ATOM 170 C GLY A 9 -0.510 -2.250 0.806 1.00 0.00 C ATOM 171 O GLY A 9 -1.572 -2.727 1.151 1.00 0.00 O ATOM 0 H GLY A 9 2.370 -1.848 0.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.911 -3.693 0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.761 -3.679 1.806 1.00 0.00 H new ATOM 175 N ILE A 10 -0.433 -1.048 0.325 1.00 0.00 N ATOM 176 CA ILE A 10 -1.664 -0.218 0.184 1.00 0.00 C ATOM 177 C ILE A 10 -2.131 -0.202 -1.275 1.00 0.00 C ATOM 178 O ILE A 10 -2.910 0.638 -1.677 1.00 0.00 O ATOM 179 CB ILE A 10 -1.249 1.183 0.633 1.00 0.00 C ATOM 180 CG1 ILE A 10 -1.000 1.178 2.142 1.00 0.00 C ATOM 181 CG2 ILE A 10 -2.365 2.177 0.306 1.00 0.00 C ATOM 182 CD1 ILE A 10 -0.262 2.456 2.542 1.00 0.00 C ATOM 0 H ILE A 10 0.430 -0.598 0.021 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.494 -0.606 0.775 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.338 1.477 0.112 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.947 1.110 2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.412 0.304 2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.068 3.176 0.627 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.546 2.180 -0.769 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.277 1.885 0.827 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.085 2.452 3.617 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.692 2.505 2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.867 3.323 2.277 1.00 0.00 H new ATOM 194 N GLY A 11 -1.664 -1.126 -2.070 1.00 0.00 N ATOM 195 CA GLY A 11 -2.089 -1.159 -3.498 1.00 0.00 C ATOM 196 C GLY A 11 -3.511 -1.701 -3.591 1.00 0.00 C ATOM 197 O GLY A 11 -4.182 -1.551 -4.592 1.00 0.00 O ATOM 0 H GLY A 11 -1.009 -1.857 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.041 -0.158 -3.926 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.411 -1.786 -4.076 1.00 0.00 H new ATOM 201 N LYS A 12 -3.976 -2.325 -2.551 1.00 0.00 N ATOM 202 CA LYS A 12 -5.363 -2.871 -2.569 1.00 0.00 C ATOM 203 C LYS A 12 -6.345 -1.787 -2.142 1.00 0.00 C ATOM 204 O LYS A 12 -7.537 -1.889 -2.356 1.00 0.00 O ATOM 205 CB LYS A 12 -5.356 -4.031 -1.572 1.00 0.00 C ATOM 206 CG LYS A 12 -5.009 -3.505 -0.179 1.00 0.00 C ATOM 207 CD LYS A 12 -5.678 -4.385 0.877 1.00 0.00 C ATOM 208 CE LYS A 12 -5.997 -3.542 2.113 1.00 0.00 C ATOM 209 NZ LYS A 12 -7.479 -3.605 2.251 1.00 0.00 N ATOM 0 H LYS A 12 -3.458 -2.483 -1.687 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.668 -3.206 -3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.332 -4.517 -1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.630 -4.784 -1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.928 -3.505 -0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.344 -2.473 -0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.592 -4.822 0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.021 -5.212 1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.501 -3.938 2.999 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.656 -2.514 1.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.775 -3.049 3.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.924 -3.215 1.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.774 -4.594 2.375 1.00 0.00 H new ATOM 223 N PHE A 13 -5.848 -0.741 -1.554 1.00 0.00 N ATOM 224 CA PHE A 13 -6.744 0.367 -1.126 1.00 0.00 C ATOM 225 C PHE A 13 -7.267 1.083 -2.357 1.00 0.00 C ATOM 226 O PHE A 13 -8.432 1.410 -2.465 1.00 0.00 O ATOM 227 CB PHE A 13 -5.859 1.295 -0.295 1.00 0.00 C ATOM 228 CG PHE A 13 -6.668 1.900 0.824 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.783 1.228 2.046 1.00 0.00 C ATOM 230 CD2 PHE A 13 -7.299 3.136 0.642 1.00 0.00 C ATOM 231 CE1 PHE A 13 -7.531 1.791 3.086 1.00 0.00 C ATOM 232 CE2 PHE A 13 -8.047 3.700 1.683 1.00 0.00 C ATOM 233 CZ PHE A 13 -8.163 3.026 2.905 1.00 0.00 C ATOM 0 H PHE A 13 -4.858 -0.603 -1.350 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.606 0.022 -0.554 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.015 0.739 0.113 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.447 2.083 -0.926 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.295 0.275 2.186 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.209 3.655 -0.301 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.620 1.272 4.029 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.534 4.654 1.543 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.741 3.460 3.708 1.00 0.00 H new ATOM 243 N LEU A 14 -6.406 1.307 -3.294 1.00 0.00 N ATOM 244 CA LEU A 14 -6.830 1.982 -4.547 1.00 0.00 C ATOM 245 C LEU A 14 -7.975 1.190 -5.169 1.00 0.00 C ATOM 246 O LEU A 14 -8.746 1.695 -5.960 1.00 0.00 O ATOM 247 CB LEU A 14 -5.594 1.965 -5.446 1.00 0.00 C ATOM 248 CG LEU A 14 -5.057 3.388 -5.600 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.574 3.421 -5.224 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.223 3.835 -7.053 1.00 0.00 C ATOM 0 H LEU A 14 -5.419 1.052 -3.251 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.185 3.000 -4.389 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.827 1.320 -5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.847 1.553 -6.423 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.611 4.059 -4.943 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.193 4.436 -5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.454 3.099 -4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.017 2.751 -5.880 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.841 4.850 -7.167 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.667 3.162 -7.706 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.279 3.812 -7.322 1.00 0.00 H new ATOM 262 N HIS A 15 -8.092 -0.051 -4.793 1.00 0.00 N ATOM 263 CA HIS A 15 -9.191 -0.901 -5.329 1.00 0.00 C ATOM 264 C HIS A 15 -10.475 -0.613 -4.570 1.00 0.00 C ATOM 265 O HIS A 15 -11.458 -0.161 -5.121 1.00 0.00 O ATOM 266 CB HIS A 15 -8.741 -2.336 -5.067 1.00 0.00 C ATOM 267 CG HIS A 15 -9.685 -3.291 -5.742 1.00 0.00 C ATOM 268 ND1 HIS A 15 -11.019 -3.385 -5.379 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.506 -4.203 -6.753 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.586 -4.323 -6.160 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.707 -4.853 -7.015 1.00 0.00 N ATOM 0 H HIS A 15 -7.470 -0.517 -4.133 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.383 -0.717 -6.386 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.728 -2.484 -5.441 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.716 -2.530 -3.995 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.574 -4.387 -7.267 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.625 -4.612 -6.103 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.880 -5.579 -7.711 1.00 0.00 H new ATOM 279 N SER A 16 -10.459 -0.872 -3.305 1.00 0.00 N ATOM 280 CA SER A 16 -11.670 -0.616 -2.476 1.00 0.00 C ATOM 281 C SER A 16 -12.043 0.863 -2.556 1.00 0.00 C ATOM 282 O SER A 16 -13.145 1.263 -2.229 1.00 0.00 O ATOM 283 CB SER A 16 -11.270 -1.001 -1.052 1.00 0.00 C ATOM 284 OG SER A 16 -12.442 -1.255 -0.289 1.00 0.00 O ATOM 0 H SER A 16 -9.659 -1.252 -2.799 1.00 0.00 H new ATOM 0 HA SER A 16 -12.537 -1.184 -2.813 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.633 -1.885 -1.067 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.691 -0.199 -0.595 1.00 0.00 H new ATOM 0 HG SER A 16 -12.190 -1.504 0.625 1.00 0.00 H new ATOM 290 N ALA A 17 -11.128 1.674 -2.997 1.00 0.00 N ATOM 291 CA ALA A 17 -11.411 3.133 -3.110 1.00 0.00 C ATOM 292 C ALA A 17 -11.991 3.451 -4.484 1.00 0.00 C ATOM 293 O ALA A 17 -12.691 4.427 -4.665 1.00 0.00 O ATOM 294 CB ALA A 17 -10.060 3.822 -2.919 1.00 0.00 C ATOM 0 H ALA A 17 -10.192 1.391 -3.286 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.141 3.469 -2.373 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.189 4.902 -2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.657 3.568 -1.938 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.369 3.488 -3.693 1.00 0.00 H new ATOM 300 N LYS A 18 -11.717 2.626 -5.449 1.00 0.00 N ATOM 301 CA LYS A 18 -12.269 2.874 -6.809 1.00 0.00 C ATOM 302 C LYS A 18 -13.685 2.296 -6.896 1.00 0.00 C ATOM 303 O LYS A 18 -14.367 2.435 -7.893 1.00 0.00 O ATOM 304 CB LYS A 18 -11.294 2.185 -7.780 1.00 0.00 C ATOM 305 CG LYS A 18 -11.717 0.735 -8.056 1.00 0.00 C ATOM 306 CD LYS A 18 -10.965 0.215 -9.283 1.00 0.00 C ATOM 307 CE LYS A 18 -9.462 0.196 -8.994 1.00 0.00 C ATOM 308 NZ LYS A 18 -9.091 -1.248 -8.929 1.00 0.00 N ATOM 0 H LYS A 18 -11.137 1.792 -5.358 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.355 3.934 -7.050 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.257 2.740 -8.717 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.288 2.200 -7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.500 0.110 -7.190 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.793 0.684 -8.225 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.310 -0.788 -9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.172 0.850 -10.145 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.905 0.710 -9.777 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.236 0.703 -8.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.108 -1.340 -8.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.724 -1.740 -8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.182 -1.673 -9.874 1.00 0.00 H new ATOM 322 N LYS A 19 -14.134 1.658 -5.848 1.00 0.00 N ATOM 323 CA LYS A 19 -15.506 1.082 -5.854 1.00 0.00 C ATOM 324 C LYS A 19 -16.416 1.925 -4.967 1.00 0.00 C ATOM 325 O LYS A 19 -17.624 1.912 -5.096 1.00 0.00 O ATOM 326 CB LYS A 19 -15.356 -0.326 -5.280 1.00 0.00 C ATOM 327 CG LYS A 19 -16.715 -1.027 -5.297 1.00 0.00 C ATOM 328 CD LYS A 19 -16.609 -2.325 -6.098 1.00 0.00 C ATOM 329 CE LYS A 19 -16.284 -3.485 -5.154 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.826 -3.728 -5.332 1.00 0.00 N ATOM 0 H LYS A 19 -13.607 1.512 -4.987 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.945 1.063 -6.851 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.633 -0.895 -5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.972 -0.277 -4.261 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.038 -1.241 -4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.467 -0.374 -5.740 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.546 -2.519 -6.620 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.833 -2.233 -6.858 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.519 -3.231 -4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.866 -4.372 -5.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.530 -4.522 -4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.631 -3.958 -6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.296 -2.874 -5.064 1.00 0.00 H new ATOM 344 N PHE A 20 -15.832 2.659 -4.068 1.00 0.00 N ATOM 345 CA PHE A 20 -16.639 3.518 -3.157 1.00 0.00 C ATOM 346 C PHE A 20 -15.934 4.860 -2.941 1.00 0.00 C ATOM 347 O PHE A 20 -16.435 5.723 -2.248 1.00 0.00 O ATOM 348 CB PHE A 20 -16.714 2.735 -1.846 1.00 0.00 C ATOM 349 CG PHE A 20 -18.002 3.065 -1.129 1.00 0.00 C ATOM 350 CD1 PHE A 20 -19.155 2.308 -1.374 1.00 0.00 C ATOM 351 CD2 PHE A 20 -18.043 4.124 -0.214 1.00 0.00 C ATOM 352 CE1 PHE A 20 -20.347 2.611 -0.706 1.00 0.00 C ATOM 353 CE2 PHE A 20 -19.236 4.428 0.454 1.00 0.00 C ATOM 354 CZ PHE A 20 -20.388 3.671 0.209 1.00 0.00 C ATOM 0 H PHE A 20 -14.823 2.703 -3.922 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.628 3.738 -3.559 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -16.662 1.665 -2.047 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -15.861 2.982 -1.214 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -19.124 1.490 -2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -17.154 4.707 -0.023 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -21.236 2.027 -0.896 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -19.267 5.246 1.158 1.00 0.00 H new ATOM 0 HZ PHE A 20 -21.308 3.904 0.725 1.00 0.00 H new HETATM 364 N NH2 A 21 -14.774 5.071 -3.503 1.00 0.00 N TER 367 NH2 A 21