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+ 180:sc= 0 (180deg=0) 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+ 153:sc= -0.183 (180deg=-1.42!) USER MOD Single : A 12 LYS NZ :NH3+ -143:sc= -0.0501 (180deg=-0.957) USER MOD Single : A 15 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.0018) USER MOD Single : A 16 SER OG : rot 180:sc= -0.565 USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.107 (180deg=-0.823) USER MOD Single : A 19 LYS NZ :NH3+ 158:sc=-0.00941 (180deg=-0.0758) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.445 -2.374 -13.509 1.00 0.00 N ATOM 2 CA LYS A 1 6.743 -1.947 -12.908 1.00 0.00 C ATOM 3 C LYS A 1 6.550 -1.591 -11.430 1.00 0.00 C ATOM 4 O LYS A 1 5.860 -0.649 -11.096 1.00 0.00 O ATOM 5 CB LYS A 1 7.166 -0.712 -13.706 1.00 0.00 C ATOM 6 CG LYS A 1 7.880 -1.147 -14.987 1.00 0.00 C ATOM 7 CD LYS A 1 9.070 -0.221 -15.247 1.00 0.00 C ATOM 8 CE LYS A 1 10.376 -0.994 -15.047 1.00 0.00 C ATOM 9 NZ LYS A 1 11.283 -0.044 -14.346 1.00 0.00 N ATOM 0 H1 LYS A 1 5.588 -2.613 -14.511 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.086 -3.208 -13.002 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.756 -1.599 -13.433 1.00 0.00 H new ATOM 0 HA LYS A 1 7.495 -2.735 -12.950 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.292 -0.109 -13.952 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.826 -0.087 -13.105 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.221 -2.178 -14.894 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.190 -1.115 -15.830 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.021 0.174 -16.262 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.034 0.633 -14.570 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.215 -1.895 -14.455 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.797 -1.311 -16.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.200 -0.503 -14.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.424 0.801 -14.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.859 0.235 -13.438 1.00 0.00 H new ATOM 25 N LEU A 2 7.157 -2.335 -10.545 1.00 0.00 N ATOM 26 CA LEU A 2 7.007 -2.032 -9.090 1.00 0.00 C ATOM 27 C LEU A 2 5.525 -2.026 -8.700 1.00 0.00 C ATOM 28 O LEU A 2 4.845 -1.029 -8.840 1.00 0.00 O ATOM 29 CB LEU A 2 7.608 -0.636 -8.919 1.00 0.00 C ATOM 30 CG LEU A 2 9.022 -0.752 -8.349 1.00 0.00 C ATOM 31 CD1 LEU A 2 9.983 -1.196 -9.452 1.00 0.00 C ATOM 32 CD2 LEU A 2 9.464 0.609 -7.807 1.00 0.00 C ATOM 0 H LEU A 2 7.748 -3.137 -10.764 1.00 0.00 H new ATOM 0 HA LEU A 2 7.499 -2.773 -8.459 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.633 -0.120 -9.879 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.984 -0.040 -8.253 1.00 0.00 H new ATOM 0 HG LEU A 2 9.030 -1.486 -7.544 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.991 -1.278 -9.045 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.668 -2.164 -9.841 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.976 -0.462 -10.258 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.472 0.529 -7.400 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.456 1.342 -8.614 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.780 0.927 -7.021 1.00 0.00 H new ATOM 44 N LYS A 3 5.015 -3.128 -8.213 1.00 0.00 N ATOM 45 CA LYS A 3 3.575 -3.163 -7.822 1.00 0.00 C ATOM 46 C LYS A 3 3.275 -4.388 -6.950 1.00 0.00 C ATOM 47 O LYS A 3 2.197 -4.948 -7.007 1.00 0.00 O ATOM 48 CB LYS A 3 2.812 -3.248 -9.145 1.00 0.00 C ATOM 49 CG LYS A 3 2.094 -1.922 -9.406 1.00 0.00 C ATOM 50 CD LYS A 3 1.087 -1.657 -8.285 1.00 0.00 C ATOM 51 CE LYS A 3 0.079 -0.599 -8.741 1.00 0.00 C ATOM 52 NZ LYS A 3 -1.122 -1.368 -9.174 1.00 0.00 N ATOM 0 H LYS A 3 5.529 -3.998 -8.070 1.00 0.00 H new ATOM 0 HA LYS A 3 3.291 -2.289 -7.235 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.501 -3.468 -9.961 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.090 -4.064 -9.109 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.818 -1.109 -9.459 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.583 -1.956 -10.368 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.568 -2.579 -8.023 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.606 -1.317 -7.389 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.164 0.089 -7.931 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.479 0.000 -9.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.857 -0.709 -9.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.862 -2.009 -9.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.486 -1.923 -8.374 1.00 0.00 H new ATOM 66 N LEU A 4 4.208 -4.806 -6.139 1.00 0.00 N ATOM 67 CA LEU A 4 3.953 -5.990 -5.266 1.00 0.00 C ATOM 68 C LEU A 4 4.904 -5.989 -4.064 1.00 0.00 C ATOM 69 O LEU A 4 5.549 -6.975 -3.770 1.00 0.00 O ATOM 70 CB LEU A 4 4.198 -7.212 -6.160 1.00 0.00 C ATOM 71 CG LEU A 4 5.701 -7.450 -6.335 1.00 0.00 C ATOM 72 CD1 LEU A 4 6.057 -8.841 -5.808 1.00 0.00 C ATOM 73 CD2 LEU A 4 6.057 -7.366 -7.821 1.00 0.00 C ATOM 0 H LEU A 4 5.131 -4.383 -6.042 1.00 0.00 H new ATOM 0 HA LEU A 4 2.942 -5.987 -4.858 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.732 -8.093 -5.719 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.731 -7.059 -7.133 1.00 0.00 H new ATOM 0 HG LEU A 4 6.258 -6.694 -5.781 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.126 -9.014 -5.931 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.798 -8.907 -4.751 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.501 -9.595 -6.366 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.126 -7.535 -7.949 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.501 -8.125 -8.372 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.798 -6.378 -8.202 1.00 0.00 H new ATOM 85 N PHE A 5 4.991 -4.888 -3.366 1.00 0.00 N ATOM 86 CA PHE A 5 5.896 -4.820 -2.180 1.00 0.00 C ATOM 87 C PHE A 5 5.315 -3.883 -1.124 1.00 0.00 C ATOM 88 O PHE A 5 4.667 -4.302 -0.188 1.00 0.00 O ATOM 89 CB PHE A 5 7.219 -4.274 -2.718 1.00 0.00 C ATOM 90 CG PHE A 5 8.256 -5.372 -2.700 1.00 0.00 C ATOM 91 CD1 PHE A 5 8.735 -5.864 -1.479 1.00 0.00 C ATOM 92 CD2 PHE A 5 8.738 -5.901 -3.904 1.00 0.00 C ATOM 93 CE1 PHE A 5 9.695 -6.884 -1.462 1.00 0.00 C ATOM 94 CE2 PHE A 5 9.697 -6.921 -3.886 1.00 0.00 C ATOM 95 CZ PHE A 5 10.176 -7.412 -2.666 1.00 0.00 C ATOM 0 H PHE A 5 4.474 -4.032 -3.566 1.00 0.00 H new ATOM 0 HA PHE A 5 6.023 -5.792 -1.703 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.086 -3.901 -3.733 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.553 -3.433 -2.110 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.364 -5.457 -0.550 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.370 -5.522 -4.846 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.064 -7.263 -0.520 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.068 -7.329 -4.815 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.917 -8.198 -2.653 1.00 0.00 H new ATOM 105 N LYS A 6 5.548 -2.618 -1.270 1.00 0.00 N ATOM 106 CA LYS A 6 5.015 -1.640 -0.277 1.00 0.00 C ATOM 107 C LYS A 6 3.489 -1.765 -0.176 1.00 0.00 C ATOM 108 O LYS A 6 2.881 -1.291 0.763 1.00 0.00 O ATOM 109 CB LYS A 6 5.407 -0.266 -0.827 1.00 0.00 C ATOM 110 CG LYS A 6 6.827 0.080 -0.370 1.00 0.00 C ATOM 111 CD LYS A 6 7.526 0.912 -1.449 1.00 0.00 C ATOM 112 CE LYS A 6 8.360 2.012 -0.786 1.00 0.00 C ATOM 113 NZ LYS A 6 8.755 2.918 -1.900 1.00 0.00 N ATOM 0 H LYS A 6 6.086 -2.210 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 6 5.413 -1.808 0.724 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.355 -0.270 -1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.706 0.491 -0.477 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.793 0.636 0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.391 -0.833 -0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.166 0.273 -2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.787 1.354 -2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.783 2.544 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.235 1.597 -0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.330 3.699 -1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.309 2.385 -2.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.902 3.303 -2.353 1.00 0.00 H new ATOM 127 N LYS A 7 2.867 -2.395 -1.139 1.00 0.00 N ATOM 128 CA LYS A 7 1.381 -2.545 -1.100 1.00 0.00 C ATOM 129 C LYS A 7 0.973 -3.618 -0.088 1.00 0.00 C ATOM 130 O LYS A 7 -0.179 -3.740 0.279 1.00 0.00 O ATOM 131 CB LYS A 7 0.991 -2.965 -2.519 1.00 0.00 C ATOM 132 CG LYS A 7 1.347 -4.439 -2.737 1.00 0.00 C ATOM 133 CD LYS A 7 0.064 -5.258 -2.891 1.00 0.00 C ATOM 134 CE LYS A 7 0.420 -6.713 -3.206 1.00 0.00 C ATOM 135 NZ LYS A 7 1.353 -7.124 -2.120 1.00 0.00 N ATOM 0 H LYS A 7 3.323 -2.812 -1.950 1.00 0.00 H new ATOM 0 HA LYS A 7 0.884 -1.625 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.077 -2.812 -2.673 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.511 -2.344 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.968 -4.546 -3.626 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.930 -4.812 -1.895 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.524 -5.207 -1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.551 -4.842 -3.689 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.470 -7.343 -3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.890 -6.801 -4.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.289 -8.152 -1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.326 -6.871 -2.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.096 -6.636 -1.238 1.00 0.00 H new ATOM 149 N ILE A 8 1.912 -4.397 0.360 1.00 0.00 N ATOM 150 CA ILE A 8 1.599 -5.472 1.344 1.00 0.00 C ATOM 151 C ILE A 8 0.794 -4.919 2.524 1.00 0.00 C ATOM 152 O ILE A 8 -0.071 -5.582 3.060 1.00 0.00 O ATOM 153 CB ILE A 8 2.967 -5.965 1.805 1.00 0.00 C ATOM 154 CG1 ILE A 8 3.655 -6.659 0.632 1.00 0.00 C ATOM 155 CG2 ILE A 8 2.799 -6.956 2.958 1.00 0.00 C ATOM 156 CD1 ILE A 8 5.136 -6.865 0.950 1.00 0.00 C ATOM 0 H ILE A 8 2.893 -4.337 0.086 1.00 0.00 H new ATOM 0 HA ILE A 8 0.991 -6.267 0.912 1.00 0.00 H new ATOM 0 HB ILE A 8 3.568 -5.123 2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.179 -7.619 0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.547 -6.059 -0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.779 -7.305 3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.294 -6.464 3.790 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.204 -7.806 2.624 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.623 -7.361 0.110 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.609 -5.898 1.125 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.234 -7.483 1.842 1.00 0.00 H new ATOM 168 N GLY A 9 1.075 -3.715 2.938 1.00 0.00 N ATOM 169 CA GLY A 9 0.325 -3.135 4.092 1.00 0.00 C ATOM 170 C GLY A 9 -0.661 -2.074 3.598 1.00 0.00 C ATOM 171 O GLY A 9 -1.732 -1.908 4.146 1.00 0.00 O ATOM 0 H GLY A 9 1.787 -3.109 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.211 -3.923 4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.022 -2.692 4.803 1.00 0.00 H new ATOM 175 N ILE A 10 -0.307 -1.349 2.574 1.00 0.00 N ATOM 176 CA ILE A 10 -1.224 -0.293 2.057 1.00 0.00 C ATOM 177 C ILE A 10 -2.171 -0.870 1.001 1.00 0.00 C ATOM 178 O ILE A 10 -3.295 -0.432 0.855 1.00 0.00 O ATOM 179 CB ILE A 10 -0.300 0.750 1.433 1.00 0.00 C ATOM 180 CG1 ILE A 10 0.680 1.254 2.494 1.00 0.00 C ATOM 181 CG2 ILE A 10 -1.132 1.920 0.906 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.112 0.937 2.060 1.00 0.00 C ATOM 0 H ILE A 10 0.576 -1.441 2.073 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.853 0.127 2.842 1.00 0.00 H new ATOM 0 HB ILE A 10 0.254 0.302 0.608 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.561 2.328 2.633 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.467 0.783 3.454 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.472 2.664 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.832 1.559 0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.686 2.372 1.729 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.809 1.296 2.817 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.227 -0.141 1.943 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.322 1.429 1.110 1.00 0.00 H new ATOM 194 N GLY A 11 -1.723 -1.847 0.262 1.00 0.00 N ATOM 195 CA GLY A 11 -2.593 -2.449 -0.789 1.00 0.00 C ATOM 196 C GLY A 11 -4.009 -2.648 -0.243 1.00 0.00 C ATOM 197 O GLY A 11 -4.956 -2.052 -0.717 1.00 0.00 O ATOM 0 H GLY A 11 -0.792 -2.255 0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.620 -1.802 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.180 -3.405 -1.111 1.00 0.00 H new ATOM 201 N LYS A 12 -4.163 -3.483 0.748 1.00 0.00 N ATOM 202 CA LYS A 12 -5.520 -3.724 1.320 1.00 0.00 C ATOM 203 C LYS A 12 -6.118 -2.421 1.858 1.00 0.00 C ATOM 204 O LYS A 12 -7.317 -2.289 1.995 1.00 0.00 O ATOM 205 CB LYS A 12 -5.297 -4.717 2.461 1.00 0.00 C ATOM 206 CG LYS A 12 -4.419 -4.072 3.534 1.00 0.00 C ATOM 207 CD LYS A 12 -3.608 -5.155 4.247 1.00 0.00 C ATOM 208 CE LYS A 12 -3.539 -4.841 5.743 1.00 0.00 C ATOM 209 NZ LYS A 12 -2.182 -5.289 6.165 1.00 0.00 N ATOM 0 H LYS A 12 -3.408 -4.010 1.187 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.216 -4.104 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.254 -5.015 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.821 -5.622 2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.750 -3.341 3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.039 -3.535 4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.068 -6.131 4.090 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.603 -5.206 3.829 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.680 -3.777 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.318 -5.368 6.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.233 -5.701 7.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.830 -6.005 5.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.535 -4.475 6.174 1.00 0.00 H new ATOM 223 N PHE A 13 -5.294 -1.459 2.169 1.00 0.00 N ATOM 224 CA PHE A 13 -5.825 -0.172 2.703 1.00 0.00 C ATOM 225 C PHE A 13 -6.466 0.650 1.582 1.00 0.00 C ATOM 226 O PHE A 13 -7.592 1.093 1.693 1.00 0.00 O ATOM 227 CB PHE A 13 -4.611 0.559 3.275 1.00 0.00 C ATOM 228 CG PHE A 13 -5.010 1.277 4.541 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.152 2.089 4.553 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.242 1.130 5.701 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.524 2.753 5.729 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.614 1.795 6.875 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.756 2.606 6.890 1.00 0.00 C ATOM 0 H PHE A 13 -4.279 -1.507 2.077 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.596 -0.332 3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.810 -0.150 3.483 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.225 1.271 2.546 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.744 2.203 3.657 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.362 0.504 5.691 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.404 3.379 5.740 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.020 1.683 7.770 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.044 3.117 7.797 1.00 0.00 H new ATOM 243 N LEU A 14 -5.761 0.862 0.504 1.00 0.00 N ATOM 244 CA LEU A 14 -6.340 1.661 -0.614 1.00 0.00 C ATOM 245 C LEU A 14 -7.613 0.991 -1.135 1.00 0.00 C ATOM 246 O LEU A 14 -8.559 1.648 -1.520 1.00 0.00 O ATOM 247 CB LEU A 14 -5.259 1.686 -1.696 1.00 0.00 C ATOM 248 CG LEU A 14 -4.915 3.137 -2.034 1.00 0.00 C ATOM 249 CD1 LEU A 14 -6.096 3.782 -2.759 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.627 3.907 -0.742 1.00 0.00 C ATOM 0 H LEU A 14 -4.813 0.518 0.349 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.616 2.668 -0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.369 1.161 -1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.609 1.166 -2.588 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.035 3.163 -2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.853 4.817 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.303 3.233 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.976 3.757 -2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.382 4.942 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.507 3.882 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.787 3.446 -0.223 1.00 0.00 H new ATOM 262 N HIS A 15 -7.646 -0.313 -1.145 1.00 0.00 N ATOM 263 CA HIS A 15 -8.856 -1.025 -1.633 1.00 0.00 C ATOM 264 C HIS A 15 -10.000 -0.843 -0.645 1.00 0.00 C ATOM 265 O HIS A 15 -11.081 -0.410 -0.990 1.00 0.00 O ATOM 266 CB HIS A 15 -8.430 -2.486 -1.700 1.00 0.00 C ATOM 267 CG HIS A 15 -9.250 -3.206 -2.731 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.883 -4.402 -2.452 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.543 -2.920 -4.041 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.522 -4.794 -3.570 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.347 -3.925 -4.570 1.00 0.00 N ATOM 0 H HIS A 15 -6.884 -0.916 -0.835 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.209 -0.653 -2.595 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.371 -2.555 -1.950 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.558 -2.957 -0.726 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.202 -2.048 -4.579 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.105 -5.700 -3.649 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.722 -3.985 -5.517 1.00 0.00 H new ATOM 279 N SER A 16 -9.757 -1.169 0.582 1.00 0.00 N ATOM 280 CA SER A 16 -10.813 -1.023 1.623 1.00 0.00 C ATOM 281 C SER A 16 -11.334 0.410 1.634 1.00 0.00 C ATOM 282 O SER A 16 -12.524 0.657 1.657 1.00 0.00 O ATOM 283 CB SER A 16 -10.119 -1.366 2.941 1.00 0.00 C ATOM 284 OG SER A 16 -11.095 -1.513 3.963 1.00 0.00 O ATOM 0 H SER A 16 -8.866 -1.534 0.919 1.00 0.00 H new ATOM 0 HA SER A 16 -11.672 -1.669 1.444 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.546 -2.287 2.834 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.412 -0.580 3.208 1.00 0.00 H new ATOM 0 HG SER A 16 -10.652 -1.734 4.809 1.00 0.00 H new ATOM 290 N ALA A 17 -10.451 1.355 1.603 1.00 0.00 N ATOM 291 CA ALA A 17 -10.885 2.779 1.597 1.00 0.00 C ATOM 292 C ALA A 17 -11.801 3.025 0.398 1.00 0.00 C ATOM 293 O ALA A 17 -12.762 3.763 0.473 1.00 0.00 O ATOM 294 CB ALA A 17 -9.597 3.592 1.470 1.00 0.00 C ATOM 0 H ALA A 17 -9.442 1.208 1.581 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.441 3.053 2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.837 4.655 1.459 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.946 3.376 2.317 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.088 3.325 0.544 1.00 0.00 H new ATOM 300 N LYS A 18 -11.512 2.395 -0.708 1.00 0.00 N ATOM 301 CA LYS A 18 -12.366 2.573 -1.916 1.00 0.00 C ATOM 302 C LYS A 18 -13.557 1.614 -1.856 1.00 0.00 C ATOM 303 O LYS A 18 -14.394 1.590 -2.736 1.00 0.00 O ATOM 304 CB LYS A 18 -11.456 2.226 -3.094 1.00 0.00 C ATOM 305 CG LYS A 18 -11.620 3.274 -4.198 1.00 0.00 C ATOM 306 CD LYS A 18 -11.493 2.597 -5.566 1.00 0.00 C ATOM 307 CE LYS A 18 -11.472 3.665 -6.665 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.158 4.357 -6.518 1.00 0.00 N ATOM 0 H LYS A 18 -10.720 1.764 -0.827 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.771 3.582 -1.998 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.417 2.189 -2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.704 1.237 -3.479 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.591 3.762 -4.110 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.862 4.051 -4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.581 2.001 -5.606 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.327 1.914 -5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.571 3.215 -7.653 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.300 4.365 -6.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.841 4.702 -7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.260 5.161 -5.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.455 3.691 -6.138 1.00 0.00 H new ATOM 322 N LYS A 19 -13.637 0.819 -0.823 1.00 0.00 N ATOM 323 CA LYS A 19 -14.772 -0.141 -0.707 1.00 0.00 C ATOM 324 C LYS A 19 -14.956 -0.582 0.749 1.00 0.00 C ATOM 325 O LYS A 19 -15.041 -1.756 1.046 1.00 0.00 O ATOM 326 CB LYS A 19 -14.373 -1.333 -1.578 1.00 0.00 C ATOM 327 CG LYS A 19 -15.375 -1.482 -2.724 1.00 0.00 C ATOM 328 CD LYS A 19 -14.628 -1.530 -4.059 1.00 0.00 C ATOM 329 CE LYS A 19 -15.420 -0.750 -5.112 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.399 0.029 -5.866 1.00 0.00 N ATOM 0 H LYS A 19 -12.966 0.793 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.716 0.302 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.368 -1.187 -1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.350 -2.244 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.961 -2.391 -2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.076 -0.647 -2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.632 -1.102 -3.947 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.497 -2.564 -4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.969 -1.423 -5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.153 -0.092 -4.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.777 0.283 -6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.165 0.895 -5.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.541 -0.547 -5.984 1.00 0.00 H new ATOM 344 N PHE A 20 -15.024 0.353 1.657 1.00 0.00 N ATOM 345 CA PHE A 20 -15.208 -0.012 3.091 1.00 0.00 C ATOM 346 C PHE A 20 -15.706 1.200 3.881 1.00 0.00 C ATOM 347 O PHE A 20 -15.551 1.269 5.085 1.00 0.00 O ATOM 348 CB PHE A 20 -13.822 -0.439 3.573 1.00 0.00 C ATOM 349 CG PHE A 20 -13.961 -1.382 4.741 1.00 0.00 C ATOM 350 CD1 PHE A 20 -14.101 -2.757 4.516 1.00 0.00 C ATOM 351 CD2 PHE A 20 -13.948 -0.885 6.049 1.00 0.00 C ATOM 352 CE1 PHE A 20 -14.228 -3.634 5.598 1.00 0.00 C ATOM 353 CE2 PHE A 20 -14.075 -1.761 7.131 1.00 0.00 C ATOM 354 CZ PHE A 20 -14.215 -3.136 6.907 1.00 0.00 C ATOM 0 H PHE A 20 -14.960 1.353 1.468 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.945 -0.804 3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.278 -0.925 2.763 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.242 0.436 3.866 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.111 -3.140 3.506 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.840 0.175 6.223 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.336 -4.694 5.424 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.065 -1.377 8.140 1.00 0.00 H new ATOM 0 HZ PHE A 20 -14.313 -3.812 7.743 1.00 0.00 H new HETATM 364 N NH2 A 21 -16.305 2.170 3.246 1.00 0.00 N TER 367 NH2 A 21