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 Set 1.1: A 15 HIS : no HD1:sc= -0.111 X(o=-0.29,f=0.061) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -154:sc= -0.178 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 143:sc= -0.518 (180deg=-3.15!) USER MOD Single : A 1 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0183) 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+ -111:sc= -0.267 (180deg=-1.14) USER MOD Single : A 16 SER OG : rot 119:sc= 1.02 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.862 -1.891 -12.700 1.00 0.00 N ATOM 2 CA LYS A 1 12.400 -1.594 -12.688 1.00 0.00 C ATOM 3 C LYS A 1 12.044 -0.723 -11.480 1.00 0.00 C ATOM 4 O LYS A 1 12.663 -0.806 -10.438 1.00 0.00 O ATOM 5 CB LYS A 1 11.717 -2.959 -12.591 1.00 0.00 C ATOM 6 CG LYS A 1 12.298 -3.747 -11.414 1.00 0.00 C ATOM 7 CD LYS A 1 12.250 -5.243 -11.731 1.00 0.00 C ATOM 8 CE LYS A 1 12.922 -6.030 -10.604 1.00 0.00 C ATOM 9 NZ LYS A 1 11.871 -6.175 -9.557 1.00 0.00 N ATOM 0 H1 LYS A 1 14.016 -2.863 -13.038 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.347 -1.223 -13.333 1.00 0.00 H new ATOM 0 H3 LYS A 1 14.244 -1.794 -11.737 1.00 0.00 H new ATOM 0 HA LYS A 1 12.084 -1.045 -13.575 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.643 -2.830 -12.459 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.860 -3.514 -13.518 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.326 -3.437 -11.226 1.00 0.00 H new ATOM 0 HG3 LYS A 1 11.731 -3.538 -10.507 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.216 -5.567 -11.848 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.754 -5.441 -12.677 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.268 -7.003 -10.953 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.794 -5.501 -10.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.222 -6.790 -8.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.638 -5.239 -9.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.018 -6.597 -9.977 1.00 0.00 H new ATOM 25 N LEU A 2 11.055 0.120 -11.617 1.00 0.00 N ATOM 26 CA LEU A 2 10.664 1.004 -10.481 1.00 0.00 C ATOM 27 C LEU A 2 10.272 0.170 -9.257 1.00 0.00 C ATOM 28 O LEU A 2 10.454 -1.031 -9.226 1.00 0.00 O ATOM 29 CB LEU A 2 9.465 1.801 -10.992 1.00 0.00 C ATOM 30 CG LEU A 2 9.906 3.227 -11.323 1.00 0.00 C ATOM 31 CD1 LEU A 2 9.230 3.683 -12.617 1.00 0.00 C ATOM 32 CD2 LEU A 2 9.502 4.163 -10.182 1.00 0.00 C ATOM 0 H LEU A 2 10.502 0.234 -12.466 1.00 0.00 H new ATOM 0 HA LEU A 2 11.483 1.651 -10.168 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.048 1.323 -11.878 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.678 1.818 -10.238 1.00 0.00 H new ATOM 0 HG LEU A 2 10.988 3.252 -11.449 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.544 4.700 -12.853 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.516 3.017 -13.431 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.148 3.658 -12.490 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.816 5.180 -10.417 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.420 4.137 -10.056 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.982 3.839 -9.259 1.00 0.00 H new ATOM 44 N LYS A 3 9.737 0.802 -8.246 1.00 0.00 N ATOM 45 CA LYS A 3 9.336 0.051 -7.020 1.00 0.00 C ATOM 46 C LYS A 3 7.830 -0.229 -7.037 1.00 0.00 C ATOM 47 O LYS A 3 7.203 -0.365 -6.004 1.00 0.00 O ATOM 48 CB LYS A 3 9.695 0.976 -5.855 1.00 0.00 C ATOM 49 CG LYS A 3 11.214 0.997 -5.666 1.00 0.00 C ATOM 50 CD LYS A 3 11.734 -0.437 -5.562 1.00 0.00 C ATOM 51 CE LYS A 3 13.016 -0.455 -4.723 1.00 0.00 C ATOM 52 NZ LYS A 3 14.138 -0.581 -5.701 1.00 0.00 N ATOM 0 H LYS A 3 9.560 1.806 -8.216 1.00 0.00 H new ATOM 0 HA LYS A 3 9.837 -0.914 -6.946 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.329 1.984 -6.051 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.209 0.633 -4.942 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.689 1.507 -6.504 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.472 1.555 -4.766 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.979 -1.077 -5.106 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.932 -0.837 -6.557 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.111 0.457 -4.134 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.013 -1.289 -4.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.044 -0.599 -5.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.029 -1.462 -6.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.124 0.230 -6.352 1.00 0.00 H new ATOM 66 N LEU A 4 7.248 -0.317 -8.199 1.00 0.00 N ATOM 67 CA LEU A 4 5.783 -0.585 -8.282 1.00 0.00 C ATOM 68 C LEU A 4 5.395 -1.725 -7.337 1.00 0.00 C ATOM 69 O LEU A 4 4.306 -1.752 -6.798 1.00 0.00 O ATOM 70 CB LEU A 4 5.538 -0.981 -9.737 1.00 0.00 C ATOM 71 CG LEU A 4 5.049 0.242 -10.513 1.00 0.00 C ATOM 72 CD1 LEU A 4 6.200 1.239 -10.672 1.00 0.00 C ATOM 73 CD2 LEU A 4 4.555 -0.193 -11.894 1.00 0.00 C ATOM 0 H LEU A 4 7.722 -0.215 -9.096 1.00 0.00 H new ATOM 0 HA LEU A 4 5.187 0.279 -7.989 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.456 -1.366 -10.181 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.799 -1.780 -9.790 1.00 0.00 H new ATOM 0 HG LEU A 4 4.232 0.715 -9.968 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.852 2.111 -11.225 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.551 1.550 -9.688 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.018 0.767 -11.216 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.206 0.679 -12.447 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.371 -0.666 -12.440 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.735 -0.902 -11.780 1.00 0.00 H new ATOM 85 N PHE A 5 6.276 -2.663 -7.131 1.00 0.00 N ATOM 86 CA PHE A 5 5.955 -3.799 -6.218 1.00 0.00 C ATOM 87 C PHE A 5 5.962 -3.327 -4.767 1.00 0.00 C ATOM 88 O PHE A 5 5.248 -3.839 -3.928 1.00 0.00 O ATOM 89 CB PHE A 5 7.062 -4.824 -6.453 1.00 0.00 C ATOM 90 CG PHE A 5 6.496 -6.023 -7.175 1.00 0.00 C ATOM 91 CD1 PHE A 5 5.437 -5.865 -8.078 1.00 0.00 C ATOM 92 CD2 PHE A 5 7.032 -7.294 -6.940 1.00 0.00 C ATOM 93 CE1 PHE A 5 4.915 -6.978 -8.745 1.00 0.00 C ATOM 94 CE2 PHE A 5 6.509 -8.408 -7.606 1.00 0.00 C ATOM 95 CZ PHE A 5 5.450 -8.251 -8.510 1.00 0.00 C ATOM 0 H PHE A 5 7.204 -2.694 -7.554 1.00 0.00 H new ATOM 0 HA PHE A 5 4.967 -4.217 -6.412 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.865 -4.379 -7.040 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.495 -5.131 -5.501 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.024 -4.884 -8.259 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.849 -7.415 -6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.099 -6.856 -9.442 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.922 -9.389 -7.423 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.047 -9.110 -9.025 1.00 0.00 H new ATOM 105 N LYS A 6 6.759 -2.348 -4.474 1.00 0.00 N ATOM 106 CA LYS A 6 6.820 -1.823 -3.081 1.00 0.00 C ATOM 107 C LYS A 6 5.451 -1.268 -2.682 1.00 0.00 C ATOM 108 O LYS A 6 5.163 -1.070 -1.518 1.00 0.00 O ATOM 109 CB LYS A 6 7.866 -0.709 -3.120 1.00 0.00 C ATOM 110 CG LYS A 6 8.685 -0.733 -1.829 1.00 0.00 C ATOM 111 CD LYS A 6 7.978 0.102 -0.759 1.00 0.00 C ATOM 112 CE LYS A 6 8.264 1.588 -1.001 1.00 0.00 C ATOM 113 NZ LYS A 6 8.366 2.194 0.358 1.00 0.00 N ATOM 0 H LYS A 6 7.376 -1.883 -5.139 1.00 0.00 H new ATOM 0 HA LYS A 6 7.081 -2.591 -2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.521 -0.841 -3.981 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.378 0.259 -3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.807 -1.759 -1.482 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.684 -0.338 -2.012 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.904 -0.082 -0.789 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.324 -0.189 0.233 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.188 1.725 -1.563 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.466 2.053 -1.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.561 3.212 0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.470 2.056 0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.138 1.738 0.885 1.00 0.00 H new ATOM 127 N LYS A 7 4.604 -1.027 -3.643 1.00 0.00 N ATOM 128 CA LYS A 7 3.249 -0.496 -3.329 1.00 0.00 C ATOM 129 C LYS A 7 2.338 -1.638 -2.877 1.00 0.00 C ATOM 130 O LYS A 7 1.220 -1.427 -2.451 1.00 0.00 O ATOM 131 CB LYS A 7 2.746 0.107 -4.641 1.00 0.00 C ATOM 132 CG LYS A 7 3.827 1.011 -5.238 1.00 0.00 C ATOM 133 CD LYS A 7 4.194 2.103 -4.230 1.00 0.00 C ATOM 134 CE LYS A 7 3.057 3.122 -4.148 1.00 0.00 C ATOM 135 NZ LYS A 7 3.036 3.562 -2.725 1.00 0.00 N ATOM 0 H LYS A 7 4.792 -1.175 -4.634 1.00 0.00 H new ATOM 0 HA LYS A 7 3.264 0.241 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.492 -0.686 -5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.836 0.680 -4.464 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.709 0.423 -5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.469 1.461 -6.164 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.374 1.662 -3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.118 2.596 -4.532 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.232 3.963 -4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.105 2.676 -4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.280 4.263 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.861 2.741 -2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.952 3.989 -2.480 1.00 0.00 H new ATOM 149 N ILE A 8 2.816 -2.847 -2.969 1.00 0.00 N ATOM 150 CA ILE A 8 1.993 -4.016 -2.549 1.00 0.00 C ATOM 151 C ILE A 8 1.530 -3.842 -1.101 1.00 0.00 C ATOM 152 O ILE A 8 0.492 -4.337 -0.707 1.00 0.00 O ATOM 153 CB ILE A 8 2.933 -5.215 -2.674 1.00 0.00 C ATOM 154 CG1 ILE A 8 3.223 -5.481 -4.155 1.00 0.00 C ATOM 155 CG2 ILE A 8 2.282 -6.448 -2.045 1.00 0.00 C ATOM 156 CD1 ILE A 8 2.024 -6.179 -4.804 1.00 0.00 C ATOM 0 H ILE A 8 3.746 -3.077 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 8 1.094 -4.134 -3.155 1.00 0.00 H new ATOM 0 HB ILE A 8 3.867 -5.001 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.430 -4.542 -4.668 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.114 -6.101 -4.254 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.955 -7.301 -2.136 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.080 -6.255 -0.991 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.346 -6.668 -2.559 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.237 -6.365 -5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.837 -7.127 -4.299 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.143 -5.543 -4.719 1.00 0.00 H new ATOM 168 N GLY A 9 2.292 -3.143 -0.306 1.00 0.00 N ATOM 169 CA GLY A 9 1.896 -2.937 1.116 1.00 0.00 C ATOM 170 C GLY A 9 0.712 -1.969 1.183 1.00 0.00 C ATOM 171 O GLY A 9 -0.177 -2.117 1.998 1.00 0.00 O ATOM 0 H GLY A 9 3.172 -2.705 -0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.626 -3.890 1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.737 -2.539 1.684 1.00 0.00 H new ATOM 175 N ILE A 10 0.695 -0.978 0.333 1.00 0.00 N ATOM 176 CA ILE A 10 -0.431 -0.001 0.349 1.00 0.00 C ATOM 177 C ILE A 10 -1.591 -0.514 -0.506 1.00 0.00 C ATOM 178 O ILE A 10 -2.150 0.207 -1.307 1.00 0.00 O ATOM 179 CB ILE A 10 0.150 1.280 -0.251 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.470 1.612 0.449 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.838 2.432 -0.053 1.00 0.00 C ATOM 182 CD1 ILE A 10 1.187 2.125 1.863 1.00 0.00 C ATOM 0 H ILE A 10 1.412 -0.803 -0.371 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.824 0.159 1.353 1.00 0.00 H new ATOM 0 HB ILE A 10 0.327 1.136 -1.317 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.103 0.726 0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.015 2.365 -0.120 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.423 3.345 -0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.779 2.194 -0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.017 2.579 1.012 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.128 2.361 2.360 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.571 3.023 1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.660 1.357 2.430 1.00 0.00 H new ATOM 194 N GLY A 11 -1.958 -1.754 -0.340 1.00 0.00 N ATOM 195 CA GLY A 11 -3.084 -2.313 -1.140 1.00 0.00 C ATOM 196 C GLY A 11 -4.240 -2.673 -0.208 1.00 0.00 C ATOM 197 O GLY A 11 -5.395 -2.466 -0.525 1.00 0.00 O ATOM 0 H GLY A 11 -1.527 -2.405 0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.414 -1.586 -1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.753 -3.197 -1.685 1.00 0.00 H new ATOM 201 N LYS A 12 -3.942 -3.212 0.942 1.00 0.00 N ATOM 202 CA LYS A 12 -5.026 -3.585 1.895 1.00 0.00 C ATOM 203 C LYS A 12 -5.909 -2.370 2.195 1.00 0.00 C ATOM 204 O LYS A 12 -7.119 -2.432 2.106 1.00 0.00 O ATOM 205 CB LYS A 12 -4.300 -4.046 3.159 1.00 0.00 C ATOM 206 CG LYS A 12 -3.758 -5.461 2.948 1.00 0.00 C ATOM 207 CD LYS A 12 -2.792 -5.813 4.078 1.00 0.00 C ATOM 208 CE LYS A 12 -3.572 -5.984 5.383 1.00 0.00 C ATOM 209 NZ LYS A 12 -3.427 -4.681 6.091 1.00 0.00 N ATOM 0 H LYS A 12 -2.995 -3.410 1.263 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.679 -4.360 1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.483 -3.363 3.392 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.982 -4.029 4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.580 -6.176 2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.249 -5.527 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.256 -6.732 3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.044 -5.028 4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.620 -6.214 5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.170 -6.804 5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.831 -4.808 6.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.984 -3.988 5.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.365 -4.336 6.379 1.00 0.00 H new ATOM 223 N PHE A 13 -5.310 -1.266 2.552 1.00 0.00 N ATOM 224 CA PHE A 13 -6.110 -0.046 2.862 1.00 0.00 C ATOM 225 C PHE A 13 -6.599 0.616 1.570 1.00 0.00 C ATOM 226 O PHE A 13 -7.768 0.911 1.416 1.00 0.00 O ATOM 227 CB PHE A 13 -5.145 0.880 3.602 1.00 0.00 C ATOM 228 CG PHE A 13 -5.823 1.438 4.829 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.785 0.729 6.036 1.00 0.00 C ATOM 230 CD2 PHE A 13 -6.488 2.669 4.762 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.411 1.250 7.174 1.00 0.00 C ATOM 232 CE2 PHE A 13 -7.114 3.190 5.900 1.00 0.00 C ATOM 233 CZ PHE A 13 -7.075 2.481 7.107 1.00 0.00 C ATOM 0 H PHE A 13 -4.300 -1.156 2.642 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.996 -0.276 3.454 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.246 0.333 3.887 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.829 1.692 2.947 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.272 -0.220 6.089 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.518 3.216 3.831 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.382 0.702 8.104 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.627 4.139 5.847 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.557 2.883 7.986 1.00 0.00 H new ATOM 243 N LEU A 14 -5.712 0.857 0.645 1.00 0.00 N ATOM 244 CA LEU A 14 -6.122 1.506 -0.634 1.00 0.00 C ATOM 245 C LEU A 14 -7.410 0.874 -1.168 1.00 0.00 C ATOM 246 O LEU A 14 -8.333 1.559 -1.559 1.00 0.00 O ATOM 247 CB LEU A 14 -4.964 1.245 -1.596 1.00 0.00 C ATOM 248 CG LEU A 14 -4.550 2.554 -2.272 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.524 2.262 -3.369 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.783 3.218 -2.890 1.00 0.00 C ATOM 0 H LEU A 14 -4.720 0.633 0.719 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.322 2.570 -0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.118 0.820 -1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.261 0.514 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.108 3.221 -1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.230 3.195 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.646 1.788 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.964 1.595 -4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.491 4.151 -3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.224 2.550 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.514 3.427 -2.109 1.00 0.00 H new ATOM 262 N HIS A 15 -7.476 -0.429 -1.190 1.00 0.00 N ATOM 263 CA HIS A 15 -8.703 -1.101 -1.702 1.00 0.00 C ATOM 264 C HIS A 15 -9.867 -0.893 -0.739 1.00 0.00 C ATOM 265 O HIS A 15 -10.821 -0.201 -1.033 1.00 0.00 O ATOM 266 CB HIS A 15 -8.327 -2.581 -1.794 1.00 0.00 C ATOM 267 CG HIS A 15 -9.179 -3.253 -2.837 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.549 -3.054 -2.913 1.00 0.00 N ATOM 269 CD2 HIS A 15 -8.870 -4.123 -3.853 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.008 -3.788 -3.943 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.025 -4.459 -4.550 1.00 0.00 N ATOM 0 H HIS A 15 -6.735 -1.056 -0.876 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.025 -0.702 -2.664 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.272 -2.684 -2.050 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.469 -3.064 -0.827 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.880 -4.491 -4.077 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.045 -3.830 -4.243 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.105 -5.084 -5.352 1.00 0.00 H new ATOM 279 N SER A 16 -9.790 -1.491 0.407 1.00 0.00 N ATOM 280 CA SER A 16 -10.887 -1.346 1.407 1.00 0.00 C ATOM 281 C SER A 16 -11.268 0.123 1.568 1.00 0.00 C ATOM 282 O SER A 16 -12.399 0.459 1.867 1.00 0.00 O ATOM 283 CB SER A 16 -10.313 -1.900 2.710 1.00 0.00 C ATOM 284 OG SER A 16 -9.424 -2.969 2.413 1.00 0.00 O ATOM 0 H SER A 16 -9.011 -2.080 0.703 1.00 0.00 H new ATOM 0 HA SER A 16 -11.792 -1.874 1.105 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.787 -1.114 3.253 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.118 -2.250 3.356 1.00 0.00 H new ATOM 0 HG SER A 16 -8.526 -2.748 2.737 1.00 0.00 H new ATOM 290 N ALA A 17 -10.332 0.997 1.363 1.00 0.00 N ATOM 291 CA ALA A 17 -10.625 2.452 1.494 1.00 0.00 C ATOM 292 C ALA A 17 -11.681 2.856 0.466 1.00 0.00 C ATOM 293 O ALA A 17 -12.637 3.539 0.775 1.00 0.00 O ATOM 294 CB ALA A 17 -9.298 3.155 1.209 1.00 0.00 C ATOM 0 H ALA A 17 -9.371 0.770 1.109 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.013 2.714 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.434 4.234 1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.551 2.830 1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.962 2.903 0.203 1.00 0.00 H new ATOM 300 N LYS A 18 -11.518 2.429 -0.756 1.00 0.00 N ATOM 301 CA LYS A 18 -12.517 2.778 -1.805 1.00 0.00 C ATOM 302 C LYS A 18 -13.720 1.836 -1.710 1.00 0.00 C ATOM 303 O LYS A 18 -14.695 1.983 -2.419 1.00 0.00 O ATOM 304 CB LYS A 18 -11.780 2.588 -3.131 1.00 0.00 C ATOM 305 CG LYS A 18 -10.861 3.785 -3.376 1.00 0.00 C ATOM 306 CD LYS A 18 -11.483 4.698 -4.434 1.00 0.00 C ATOM 307 CE LYS A 18 -12.568 5.566 -3.790 1.00 0.00 C ATOM 308 NZ LYS A 18 -13.163 6.336 -4.917 1.00 0.00 N ATOM 0 H LYS A 18 -10.737 1.854 -1.073 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.899 3.793 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.198 1.667 -3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.496 2.492 -3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.710 4.337 -2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.881 3.442 -3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.715 5.330 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.911 4.100 -5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.319 4.954 -3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.146 6.231 -3.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.916 6.955 -4.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.427 6.914 -5.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.563 5.677 -5.615 1.00 0.00 H new ATOM 322 N LYS A 19 -13.655 0.873 -0.831 1.00 0.00 N ATOM 323 CA LYS A 19 -14.790 -0.079 -0.674 1.00 0.00 C ATOM 324 C LYS A 19 -15.520 0.194 0.645 1.00 0.00 C ATOM 325 O LYS A 19 -16.428 -0.519 1.023 1.00 0.00 O ATOM 326 CB LYS A 19 -14.143 -1.465 -0.656 1.00 0.00 C ATOM 327 CG LYS A 19 -15.230 -2.537 -0.566 1.00 0.00 C ATOM 328 CD LYS A 19 -14.600 -3.917 -0.770 1.00 0.00 C ATOM 329 CE LYS A 19 -14.864 -4.393 -2.200 1.00 0.00 C ATOM 330 NZ LYS A 19 -13.618 -5.101 -2.603 1.00 0.00 N ATOM 0 H LYS A 19 -12.861 0.705 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.527 0.013 -1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.548 -1.611 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.464 -1.549 0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.723 -2.490 0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.995 -2.359 -1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.527 -3.870 -0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.017 -4.628 -0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.727 -5.057 -2.243 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.074 -3.554 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.520 -5.070 -3.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.797 -4.637 -2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.665 -6.091 -2.289 1.00 0.00 H new ATOM 344 N PHE A 20 -15.129 1.226 1.345 1.00 0.00 N ATOM 345 CA PHE A 20 -15.795 1.555 2.634 1.00 0.00 C ATOM 346 C PHE A 20 -16.266 3.007 2.604 1.00 0.00 C ATOM 347 O PHE A 20 -17.168 3.390 3.326 1.00 0.00 O ATOM 348 CB PHE A 20 -14.713 1.364 3.697 1.00 0.00 C ATOM 349 CG PHE A 20 -15.331 0.786 4.947 1.00 0.00 C ATOM 350 CD1 PHE A 20 -15.473 -0.600 5.082 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.763 1.637 5.971 1.00 0.00 C ATOM 352 CE1 PHE A 20 -16.046 -1.135 6.242 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.337 1.102 7.130 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.478 -0.284 7.266 1.00 0.00 C ATOM 0 H PHE A 20 -14.374 1.856 1.076 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.667 0.932 2.830 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.934 0.699 3.323 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.237 2.318 3.922 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.141 -1.257 4.292 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.653 2.706 5.867 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.155 -2.204 6.347 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.671 1.759 7.920 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.920 -0.697 8.161 1.00 0.00 H new HETATM 364 N NH2 A 21 -15.688 3.838 1.783 1.00 0.00 N TER 367 NH2 A 21