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+ -165:sc= 0.187 (180deg=-0.326) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 HE2:sc= -0.0521 K(o=-0.052,f=-0.8) USER MOD Single : A 16 SER OG : rot -31:sc= 1 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 155:sc= -0.0687 (180deg=-1.19!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.205 0.388 1.363 1.00 0.00 N ATOM 2 CA LYS A 1 -13.715 1.794 1.288 1.00 0.00 C ATOM 3 C LYS A 1 -13.232 2.107 -0.129 1.00 0.00 C ATOM 4 O LYS A 1 -12.538 1.321 -0.741 1.00 0.00 O ATOM 5 CB LYS A 1 -12.548 1.859 2.272 1.00 0.00 C ATOM 6 CG LYS A 1 -13.031 1.459 3.667 1.00 0.00 C ATOM 7 CD LYS A 1 -12.192 2.181 4.722 1.00 0.00 C ATOM 8 CE LYS A 1 -10.964 1.334 5.065 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.074 2.242 5.840 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.757 0.259 2.235 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.807 0.186 0.539 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.394 -0.263 1.367 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.495 2.517 1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.748 1.193 1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.134 2.867 2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.084 1.715 3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.948 0.380 3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.881 3.157 4.349 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.788 2.357 5.618 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.240 0.457 5.651 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.470 0.972 4.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.209 1.732 6.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.822 3.064 5.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.568 2.565 6.696 1.00 0.00 H new ATOM 25 N LEU A 2 -13.592 3.250 -0.650 1.00 0.00 N ATOM 26 CA LEU A 2 -13.154 3.620 -2.028 1.00 0.00 C ATOM 27 C LEU A 2 -13.604 2.560 -3.037 1.00 0.00 C ATOM 28 O LEU A 2 -13.646 1.381 -2.744 1.00 0.00 O ATOM 29 CB LEU A 2 -11.628 3.679 -1.957 1.00 0.00 C ATOM 30 CG LEU A 2 -11.196 4.995 -1.308 1.00 0.00 C ATOM 31 CD1 LEU A 2 -11.172 4.832 0.213 1.00 0.00 C ATOM 32 CD2 LEU A 2 -9.797 5.369 -1.802 1.00 0.00 C ATOM 0 H LEU A 2 -14.172 3.945 -0.180 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.585 4.566 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.248 2.835 -1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.204 3.599 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.901 5.782 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.864 5.770 0.675 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.168 4.564 0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.467 4.046 0.484 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.487 6.307 -1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.093 4.582 -1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.813 5.485 -2.886 1.00 0.00 H new ATOM 44 N LYS A 3 -13.938 2.970 -4.228 1.00 0.00 N ATOM 45 CA LYS A 3 -14.379 1.985 -5.254 1.00 0.00 C ATOM 46 C LYS A 3 -13.168 1.446 -6.018 1.00 0.00 C ATOM 47 O LYS A 3 -13.281 0.561 -6.843 1.00 0.00 O ATOM 48 CB LYS A 3 -15.304 2.771 -6.181 1.00 0.00 C ATOM 49 CG LYS A 3 -16.705 2.824 -5.569 1.00 0.00 C ATOM 50 CD LYS A 3 -17.618 3.683 -6.445 1.00 0.00 C ATOM 51 CE LYS A 3 -19.074 3.460 -6.032 1.00 0.00 C ATOM 52 NZ LYS A 3 -19.721 2.845 -7.223 1.00 0.00 N ATOM 0 H LYS A 3 -13.925 3.943 -4.535 1.00 0.00 H new ATOM 0 HA LYS A 3 -14.883 1.123 -4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.920 3.781 -6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -15.341 2.299 -7.163 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -17.112 1.817 -5.481 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -16.657 3.238 -4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -17.356 4.736 -6.340 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -17.482 3.424 -7.495 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -19.142 2.805 -5.163 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -19.556 4.399 -5.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -20.724 2.662 -7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -19.646 3.494 -8.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -19.245 1.949 -7.453 1.00 0.00 H new ATOM 66 N LEU A 4 -12.008 1.971 -5.738 1.00 0.00 N ATOM 67 CA LEU A 4 -10.777 1.496 -6.432 1.00 0.00 C ATOM 68 C LEU A 4 -10.133 0.366 -5.634 1.00 0.00 C ATOM 69 O LEU A 4 -8.967 0.075 -5.796 1.00 0.00 O ATOM 70 CB LEU A 4 -9.855 2.715 -6.475 1.00 0.00 C ATOM 71 CG LEU A 4 -10.429 3.756 -7.438 1.00 0.00 C ATOM 72 CD1 LEU A 4 -11.337 4.715 -6.669 1.00 0.00 C ATOM 73 CD2 LEU A 4 -9.283 4.543 -8.080 1.00 0.00 C ATOM 0 H LEU A 4 -11.858 2.713 -5.054 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.984 1.106 -7.429 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.754 3.143 -5.478 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.857 2.418 -6.797 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.006 3.254 -8.215 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.746 5.457 -7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.152 4.155 -6.211 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.761 5.218 -5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.691 5.285 -8.766 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.707 5.045 -7.303 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.635 3.860 -8.628 1.00 0.00 H new ATOM 85 N PHE A 5 -10.883 -0.283 -4.781 1.00 0.00 N ATOM 86 CA PHE A 5 -10.298 -1.400 -3.986 1.00 0.00 C ATOM 87 C PHE A 5 -9.450 -2.283 -4.897 1.00 0.00 C ATOM 88 O PHE A 5 -8.514 -2.929 -4.469 1.00 0.00 O ATOM 89 CB PHE A 5 -11.495 -2.179 -3.434 1.00 0.00 C ATOM 90 CG PHE A 5 -11.517 -2.075 -1.926 1.00 0.00 C ATOM 91 CD1 PHE A 5 -11.103 -0.893 -1.300 1.00 0.00 C ATOM 92 CD2 PHE A 5 -11.952 -3.160 -1.154 1.00 0.00 C ATOM 93 CE1 PHE A 5 -11.122 -0.797 0.097 1.00 0.00 C ATOM 94 CE2 PHE A 5 -11.971 -3.063 0.243 1.00 0.00 C ATOM 95 CZ PHE A 5 -11.556 -1.881 0.869 1.00 0.00 C ATOM 0 H PHE A 5 -11.868 -0.089 -4.602 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.652 -1.047 -3.182 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.422 -1.783 -3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.431 -3.225 -3.735 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.769 -0.055 -1.894 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.273 -4.072 -1.636 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.801 0.115 0.579 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -12.306 -3.900 0.838 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.571 -1.806 1.946 1.00 0.00 H new ATOM 105 N LYS A 6 -9.773 -2.298 -6.154 1.00 0.00 N ATOM 106 CA LYS A 6 -8.993 -3.121 -7.121 1.00 0.00 C ATOM 107 C LYS A 6 -7.553 -2.625 -7.186 1.00 0.00 C ATOM 108 O LYS A 6 -6.615 -3.397 -7.225 1.00 0.00 O ATOM 109 CB LYS A 6 -9.687 -2.917 -8.470 1.00 0.00 C ATOM 110 CG LYS A 6 -10.991 -3.716 -8.507 1.00 0.00 C ATOM 111 CD LYS A 6 -12.171 -2.757 -8.672 1.00 0.00 C ATOM 112 CE LYS A 6 -13.459 -3.441 -8.208 1.00 0.00 C ATOM 113 NZ LYS A 6 -14.553 -2.513 -8.611 1.00 0.00 N ATOM 0 H LYS A 6 -10.548 -1.774 -6.560 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.960 -4.172 -6.835 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.894 -1.858 -8.627 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.031 -3.237 -9.279 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.970 -4.429 -9.331 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.103 -4.293 -7.589 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.000 -1.851 -8.091 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.264 -2.455 -9.715 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.578 -4.418 -8.676 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.455 -3.602 -7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.470 -2.913 -8.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.417 -1.593 -8.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.537 -2.384 -9.643 1.00 0.00 H new ATOM 127 N LYS A 7 -7.379 -1.341 -7.211 1.00 0.00 N ATOM 128 CA LYS A 7 -6.005 -0.768 -7.287 1.00 0.00 C ATOM 129 C LYS A 7 -5.378 -0.643 -5.893 1.00 0.00 C ATOM 130 O LYS A 7 -4.544 0.209 -5.658 1.00 0.00 O ATOM 131 CB LYS A 7 -6.203 0.612 -7.905 1.00 0.00 C ATOM 132 CG LYS A 7 -5.038 0.922 -8.839 1.00 0.00 C ATOM 133 CD LYS A 7 -5.049 -0.051 -10.021 1.00 0.00 C ATOM 134 CE LYS A 7 -4.970 0.738 -11.331 1.00 0.00 C ATOM 135 NZ LYS A 7 -5.386 -0.225 -12.391 1.00 0.00 N ATOM 0 H LYS A 7 -8.132 -0.654 -7.182 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.332 -1.398 -7.868 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.143 0.644 -8.456 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.266 1.367 -7.122 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.112 1.948 -9.200 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.095 0.841 -8.298 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.207 -0.739 -9.947 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.957 -0.654 -10.001 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.628 1.607 -11.308 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.960 1.107 -11.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.357 0.245 -13.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.738 -1.039 -12.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.354 -0.554 -12.200 1.00 0.00 H new ATOM 149 N ILE A 8 -5.771 -1.472 -4.965 1.00 0.00 N ATOM 150 CA ILE A 8 -5.188 -1.374 -3.594 1.00 0.00 C ATOM 151 C ILE A 8 -4.637 -2.727 -3.147 1.00 0.00 C ATOM 152 O ILE A 8 -4.018 -2.844 -2.107 1.00 0.00 O ATOM 153 CB ILE A 8 -6.351 -0.950 -2.700 1.00 0.00 C ATOM 154 CG1 ILE A 8 -7.160 0.143 -3.402 1.00 0.00 C ATOM 155 CG2 ILE A 8 -5.810 -0.415 -1.373 1.00 0.00 C ATOM 156 CD1 ILE A 8 -8.127 0.790 -2.408 1.00 0.00 C ATOM 0 H ILE A 8 -6.465 -2.208 -5.094 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.359 -0.668 -3.552 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.993 -1.810 -2.507 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.489 0.897 -3.814 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.714 -0.282 -4.239 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.642 -0.113 -0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.235 -1.195 -0.873 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.167 0.445 -1.562 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.701 1.568 -2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.807 0.033 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.563 1.231 -1.586 1.00 0.00 H new ATOM 168 N GLY A 9 -4.852 -3.746 -3.924 1.00 0.00 N ATOM 169 CA GLY A 9 -4.339 -5.092 -3.548 1.00 0.00 C ATOM 170 C GLY A 9 -2.881 -4.980 -3.122 1.00 0.00 C ATOM 171 O GLY A 9 -2.558 -4.937 -1.951 1.00 0.00 O ATOM 0 H GLY A 9 -5.362 -3.707 -4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.936 -5.506 -2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.431 -5.776 -4.391 1.00 0.00 H new ATOM 175 N ILE A 10 -2.003 -4.938 -4.072 1.00 0.00 N ATOM 176 CA ILE A 10 -0.548 -4.835 -3.757 1.00 0.00 C ATOM 177 C ILE A 10 0.138 -3.850 -4.705 1.00 0.00 C ATOM 178 O ILE A 10 1.063 -4.199 -5.412 1.00 0.00 O ATOM 179 CB ILE A 10 -0.002 -6.245 -3.973 1.00 0.00 C ATOM 180 CG1 ILE A 10 -0.841 -7.238 -3.169 1.00 0.00 C ATOM 181 CG2 ILE A 10 1.454 -6.308 -3.508 1.00 0.00 C ATOM 182 CD1 ILE A 10 -1.921 -7.841 -4.070 1.00 0.00 C ATOM 0 H ILE A 10 -2.226 -4.971 -5.067 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.372 -4.472 -2.744 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.052 -6.498 -5.032 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.205 -8.027 -2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.301 -6.736 -2.318 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.842 -7.315 -3.663 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.050 -5.597 -4.081 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.509 -6.057 -2.449 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.519 -8.549 -3.497 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.564 -7.047 -4.449 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.450 -8.357 -4.907 1.00 0.00 H new ATOM 194 N GLY A 11 -0.300 -2.621 -4.726 1.00 0.00 N ATOM 195 CA GLY A 11 0.339 -1.624 -5.630 1.00 0.00 C ATOM 196 C GLY A 11 1.297 -0.751 -4.830 1.00 0.00 C ATOM 197 O GLY A 11 2.355 -0.375 -5.295 1.00 0.00 O ATOM 0 H GLY A 11 -1.069 -2.265 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.877 -2.134 -6.429 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.424 -1.006 -6.103 1.00 0.00 H new ATOM 201 N LYS A 12 0.933 -0.435 -3.627 1.00 0.00 N ATOM 202 CA LYS A 12 1.816 0.411 -2.774 1.00 0.00 C ATOM 203 C LYS A 12 2.854 -0.465 -2.079 1.00 0.00 C ATOM 204 O LYS A 12 3.837 0.015 -1.549 1.00 0.00 O ATOM 205 CB LYS A 12 0.878 1.070 -1.758 1.00 0.00 C ATOM 206 CG LYS A 12 1.681 1.581 -0.556 1.00 0.00 C ATOM 207 CD LYS A 12 2.481 2.819 -0.965 1.00 0.00 C ATOM 208 CE LYS A 12 2.601 3.766 0.230 1.00 0.00 C ATOM 209 NZ LYS A 12 4.039 4.148 0.272 1.00 0.00 N ATOM 0 H LYS A 12 0.058 -0.725 -3.190 1.00 0.00 H new ATOM 0 HA LYS A 12 2.366 1.157 -3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.344 1.897 -2.227 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.127 0.353 -1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.009 1.825 0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.354 0.802 -0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.472 2.526 -1.312 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.989 3.325 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.963 4.641 0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.295 3.276 1.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.202 4.798 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.621 3.295 0.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.300 4.618 -0.619 1.00 0.00 H new ATOM 223 N PHE A 13 2.646 -1.747 -2.087 1.00 0.00 N ATOM 224 CA PHE A 13 3.623 -2.662 -1.437 1.00 0.00 C ATOM 225 C PHE A 13 4.853 -2.809 -2.321 1.00 0.00 C ATOM 226 O PHE A 13 5.973 -2.868 -1.854 1.00 0.00 O ATOM 227 CB PHE A 13 2.890 -3.994 -1.299 1.00 0.00 C ATOM 228 CG PHE A 13 2.607 -4.259 0.159 1.00 0.00 C ATOM 229 CD1 PHE A 13 1.828 -3.359 0.894 1.00 0.00 C ATOM 230 CD2 PHE A 13 3.128 -5.401 0.775 1.00 0.00 C ATOM 231 CE1 PHE A 13 1.568 -3.602 2.246 1.00 0.00 C ATOM 232 CE2 PHE A 13 2.868 -5.645 2.128 1.00 0.00 C ATOM 233 CZ PHE A 13 2.089 -4.745 2.864 1.00 0.00 C ATOM 0 H PHE A 13 1.841 -2.204 -2.516 1.00 0.00 H new ATOM 0 HA PHE A 13 3.965 -2.293 -0.470 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.958 -3.969 -1.864 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.494 -4.800 -1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.428 -2.477 0.417 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.731 -6.094 0.207 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.965 -2.908 2.813 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.268 -6.528 2.604 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.890 -4.932 3.909 1.00 0.00 H new ATOM 243 N LEU A 14 4.646 -2.852 -3.599 1.00 0.00 N ATOM 244 CA LEU A 14 5.793 -2.975 -4.539 1.00 0.00 C ATOM 245 C LEU A 14 6.586 -1.672 -4.534 1.00 0.00 C ATOM 246 O LEU A 14 7.735 -1.620 -4.927 1.00 0.00 O ATOM 247 CB LEU A 14 5.164 -3.224 -5.910 1.00 0.00 C ATOM 248 CG LEU A 14 5.793 -4.466 -6.545 1.00 0.00 C ATOM 249 CD1 LEU A 14 7.252 -4.177 -6.900 1.00 0.00 C ATOM 250 CD2 LEU A 14 5.732 -5.630 -5.554 1.00 0.00 C ATOM 0 H LEU A 14 3.728 -2.807 -4.040 1.00 0.00 H new ATOM 0 HA LEU A 14 6.479 -3.777 -4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.087 -3.361 -5.808 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.316 -2.358 -6.554 1.00 0.00 H new ATOM 0 HG LEU A 14 5.245 -4.727 -7.450 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.699 -5.062 -7.352 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.297 -3.347 -7.605 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.801 -3.915 -5.996 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.180 -6.516 -6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.280 -5.367 -4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.692 -5.838 -5.301 1.00 0.00 H new ATOM 262 N HIS A 15 5.971 -0.621 -4.078 1.00 0.00 N ATOM 263 CA HIS A 15 6.660 0.696 -4.018 1.00 0.00 C ATOM 264 C HIS A 15 7.445 0.807 -2.720 1.00 0.00 C ATOM 265 O HIS A 15 8.568 1.268 -2.683 1.00 0.00 O ATOM 266 CB HIS A 15 5.531 1.720 -4.038 1.00 0.00 C ATOM 267 CG HIS A 15 6.020 3.004 -4.647 1.00 0.00 C ATOM 268 ND1 HIS A 15 7.348 3.395 -4.580 1.00 0.00 N ATOM 269 CD2 HIS A 15 5.369 4.002 -5.327 1.00 0.00 C ATOM 270 CE1 HIS A 15 7.453 4.584 -5.202 1.00 0.00 C ATOM 271 NE2 HIS A 15 6.274 4.999 -5.677 1.00 0.00 N ATOM 0 H HIS A 15 5.009 -0.617 -3.740 1.00 0.00 H new ATOM 0 HA HIS A 15 7.364 0.840 -4.837 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.687 1.334 -4.610 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.173 1.901 -3.024 1.00 0.00 H new ATOM 0 HD1 HIS A 15 8.108 2.876 -4.139 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.314 4.012 -5.556 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.376 5.135 -5.305 1.00 0.00 H new ATOM 279 N SER A 16 6.839 0.389 -1.656 1.00 0.00 N ATOM 280 CA SER A 16 7.507 0.456 -0.323 1.00 0.00 C ATOM 281 C SER A 16 8.802 -0.352 -0.332 1.00 0.00 C ATOM 282 O SER A 16 9.675 -0.158 0.490 1.00 0.00 O ATOM 283 CB SER A 16 6.502 -0.148 0.656 1.00 0.00 C ATOM 284 OG SER A 16 6.320 -1.523 0.350 1.00 0.00 O ATOM 0 H SER A 16 5.897 -0.003 -1.645 1.00 0.00 H new ATOM 0 HA SER A 16 7.778 1.476 -0.051 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.860 -0.035 1.679 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.551 0.380 0.591 1.00 0.00 H new ATOM 0 HG SER A 16 6.443 -1.663 -0.612 1.00 0.00 H new ATOM 290 N ALA A 17 8.937 -1.250 -1.257 1.00 0.00 N ATOM 291 CA ALA A 17 10.182 -2.065 -1.323 1.00 0.00 C ATOM 292 C ALA A 17 11.136 -1.464 -2.351 1.00 0.00 C ATOM 293 O ALA A 17 12.325 -1.714 -2.341 1.00 0.00 O ATOM 294 CB ALA A 17 9.726 -3.464 -1.740 1.00 0.00 C ATOM 0 H ALA A 17 8.241 -1.459 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 17 10.717 -2.093 -0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.591 -4.123 -1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.030 -3.856 -0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.231 -3.411 -2.710 1.00 0.00 H new ATOM 300 N LYS A 18 10.619 -0.658 -3.229 1.00 0.00 N ATOM 301 CA LYS A 18 11.483 -0.012 -4.256 1.00 0.00 C ATOM 302 C LYS A 18 12.083 1.280 -3.695 1.00 0.00 C ATOM 303 O LYS A 18 12.880 1.938 -4.335 1.00 0.00 O ATOM 304 CB LYS A 18 10.550 0.293 -5.428 1.00 0.00 C ATOM 305 CG LYS A 18 11.102 -0.352 -6.700 1.00 0.00 C ATOM 306 CD LYS A 18 12.584 0.000 -6.844 1.00 0.00 C ATOM 307 CE LYS A 18 12.973 -0.024 -8.324 1.00 0.00 C ATOM 308 NZ LYS A 18 13.437 -1.418 -8.587 1.00 0.00 N ATOM 0 H LYS A 18 9.630 -0.416 -3.282 1.00 0.00 H new ATOM 0 HA LYS A 18 12.315 -0.648 -4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.550 -0.087 -5.219 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.459 1.371 -5.564 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.976 -1.434 -6.657 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.547 -0.001 -7.570 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.777 0.986 -6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.193 -0.710 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.125 0.234 -8.958 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.761 0.699 -8.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.720 -1.507 -9.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.250 -1.634 -7.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.665 -2.085 -8.385 1.00 0.00 H new ATOM 322 N LYS A 19 11.697 1.651 -2.506 1.00 0.00 N ATOM 323 CA LYS A 19 12.230 2.904 -1.899 1.00 0.00 C ATOM 324 C LYS A 19 12.578 2.671 -0.427 1.00 0.00 C ATOM 325 O LYS A 19 12.858 3.596 0.310 1.00 0.00 O ATOM 326 CB LYS A 19 11.085 3.909 -2.023 1.00 0.00 C ATOM 327 CG LYS A 19 11.650 5.320 -2.187 1.00 0.00 C ATOM 328 CD LYS A 19 10.537 6.262 -2.650 1.00 0.00 C ATOM 329 CE LYS A 19 10.915 7.705 -2.312 1.00 0.00 C ATOM 330 NZ LYS A 19 12.338 7.837 -2.734 1.00 0.00 N ATOM 0 H LYS A 19 11.033 1.139 -1.926 1.00 0.00 H new ATOM 0 HA LYS A 19 13.140 3.251 -2.389 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.458 3.657 -2.878 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.450 3.862 -1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.067 5.669 -1.242 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.463 5.316 -2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.381 6.158 -3.724 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.597 5.998 -2.165 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.279 8.414 -2.841 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.799 7.905 -1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.548 8.835 -2.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.959 7.502 -1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.501 7.266 -3.588 1.00 0.00 H new ATOM 344 N PHE A 20 12.560 1.442 0.008 1.00 0.00 N ATOM 345 CA PHE A 20 12.887 1.148 1.432 1.00 0.00 C ATOM 346 C PHE A 20 13.158 -0.348 1.613 1.00 0.00 C ATOM 347 O PHE A 20 13.068 -0.870 2.706 1.00 0.00 O ATOM 348 CB PHE A 20 11.642 1.564 2.215 1.00 0.00 C ATOM 349 CG PHE A 20 12.005 2.644 3.206 1.00 0.00 C ATOM 350 CD1 PHE A 20 13.183 2.539 3.954 1.00 0.00 C ATOM 351 CD2 PHE A 20 11.162 3.749 3.376 1.00 0.00 C ATOM 352 CE1 PHE A 20 13.519 3.540 4.873 1.00 0.00 C ATOM 353 CE2 PHE A 20 11.498 4.750 4.295 1.00 0.00 C ATOM 354 CZ PHE A 20 12.677 4.645 5.044 1.00 0.00 C ATOM 0 H PHE A 20 12.333 0.627 -0.562 1.00 0.00 H new ATOM 0 HA PHE A 20 13.779 1.676 1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 20 10.874 1.927 1.531 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.224 0.703 2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.832 1.686 3.822 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.253 3.829 2.798 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.428 3.460 5.450 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.849 5.603 4.426 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.936 5.417 5.754 1.00 0.00 H new HETATM 364 N NH2 A 21 13.489 -1.068 0.574 1.00 0.00 N TER 367 NH2 A 21