USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 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+ -140:sc= -0.0438 (180deg=-1.28!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.2 K(o=-2.2,f=-4.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.578 F(o=-2.3,f=-0.58) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 2.824 -1.326 -1.384 1.00 0.00 C ATOM 4 O LYS A 1 2.665 -2.033 -2.378 1.00 0.00 O ATOM 5 CB LYS A 1 2.978 1.231 -1.327 1.00 0.00 C ATOM 6 CG LYS A 1 2.340 2.325 -2.186 1.00 0.00 C ATOM 7 CD LYS A 1 2.441 3.689 -1.500 1.00 0.00 C ATOM 8 CE LYS A 1 1.063 4.185 -1.059 1.00 0.00 C ATOM 9 NZ LYS A 1 0.600 3.438 0.132 1.00 0.00 N ATOM 0 H1 LYS A 1 0.395 0.440 -0.154 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.195 -0.979 0.327 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.848 0.539 0.719 1.00 0.00 H new ATOM 0 HA LYS A 1 1.396 0.074 -2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.167 1.615 -0.325 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.943 0.950 -1.748 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.834 2.365 -3.157 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.293 2.083 -2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.099 3.617 -0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.890 4.411 -2.182 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.109 5.250 -0.832 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.348 4.063 -1.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.337 3.787 0.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.537 2.425 -0.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.274 3.576 0.912 1.00 0.00 H new ATOM 23 N ASN A 2 3.627 -1.623 -0.373 1.00 0.00 N ATOM 24 CA ASN A 2 4.404 -2.851 -0.370 1.00 0.00 C ATOM 25 C ASN A 2 3.544 -3.994 -0.913 1.00 0.00 C ATOM 26 O ASN A 2 2.321 -3.972 -0.781 1.00 0.00 O ATOM 27 CB ASN A 2 4.842 -3.222 1.049 1.00 0.00 C ATOM 28 CG ASN A 2 6.355 -3.437 1.116 1.00 0.00 C ATOM 29 OD1 ASN A 2 7.061 -3.382 0.123 1.00 0.00 O ATOM 30 ND2 ASN A 2 6.812 -3.686 2.340 1.00 0.00 N ATOM 0 H ASN A 2 3.756 -1.034 0.450 1.00 0.00 H new ATOM 0 HA ASN A 2 5.286 -2.694 -0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.552 -2.432 1.741 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.328 -4.129 1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.808 -3.845 2.490 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.166 -3.718 3.129 1.00 0.00 H new ATOM 37 N LEU A 3 4.217 -4.965 -1.512 1.00 0.00 N ATOM 38 CA LEU A 3 3.530 -6.115 -2.076 1.00 0.00 C ATOM 39 C LEU A 3 3.198 -7.104 -0.957 1.00 0.00 C ATOM 40 O LEU A 3 2.639 -8.170 -1.212 1.00 0.00 O ATOM 41 CB LEU A 3 4.352 -6.725 -3.213 1.00 0.00 C ATOM 42 CG LEU A 3 4.237 -6.031 -4.572 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.212 -6.735 -5.463 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.923 -4.543 -4.402 1.00 0.00 C ATOM 0 H LEU A 3 5.231 -4.979 -1.619 1.00 0.00 H new ATOM 0 HA LEU A 3 2.584 -5.812 -2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.401 -6.727 -2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.053 -7.766 -3.333 1.00 0.00 H new ATOM 0 HG LEU A 3 5.202 -6.102 -5.074 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.150 -6.221 -6.422 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.519 -7.769 -5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.236 -6.717 -4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.846 -4.073 -5.382 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.978 -4.429 -3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.720 -4.066 -3.832 1.00 0.00 H new ATOM 56 N ARG A 4 3.555 -6.716 0.258 1.00 0.00 N ATOM 57 CA ARG A 4 3.302 -7.555 1.416 1.00 0.00 C ATOM 58 C ARG A 4 1.797 -7.754 1.609 1.00 0.00 C ATOM 59 O ARG A 4 1.291 -8.866 1.467 1.00 0.00 O ATOM 60 CB ARG A 4 3.894 -6.937 2.684 1.00 0.00 C ATOM 61 CG ARG A 4 5.389 -6.660 2.513 1.00 0.00 C ATOM 62 CD ARG A 4 6.163 -7.016 3.784 1.00 0.00 C ATOM 63 NE ARG A 4 7.578 -7.296 3.454 1.00 0.00 N ATOM 64 CZ ARG A 4 8.005 -8.428 2.878 1.00 0.00 C ATOM 65 NH1 ARG A 4 7.129 -9.392 2.564 1.00 0.00 N ATOM 66 NH2 ARG A 4 9.308 -8.595 2.615 1.00 0.00 N ATOM 0 H ARG A 4 4.018 -5.831 0.466 1.00 0.00 H new ATOM 0 HA ARG A 4 3.780 -8.518 1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.373 -6.009 2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.739 -7.610 3.527 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.776 -7.238 1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.542 -5.608 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.103 -6.195 4.498 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.713 -7.887 4.262 1.00 0.00 H new ATOM 0 HE ARG A 4 8.272 -6.583 3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.137 -9.264 2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.454 -10.254 2.126 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.975 -7.861 2.853 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.633 -9.457 2.177 1.00 0.00 H new ATOM 80 N ARG A 5 1.124 -6.658 1.930 1.00 0.00 N ATOM 81 CA ARG A 5 -0.312 -6.698 2.143 1.00 0.00 C ATOM 82 C ARG A 5 -1.002 -7.418 0.982 1.00 0.00 C ATOM 83 O ARG A 5 -2.072 -8.000 1.156 1.00 0.00 O ATOM 84 CB ARG A 5 -0.889 -5.287 2.274 1.00 0.00 C ATOM 85 CG ARG A 5 -0.230 -4.530 3.429 1.00 0.00 C ATOM 86 CD ARG A 5 -0.893 -3.168 3.642 1.00 0.00 C ATOM 87 NE ARG A 5 -0.636 -2.689 5.018 1.00 0.00 N ATOM 88 CZ ARG A 5 -1.352 -1.735 5.628 1.00 0.00 C ATOM 89 NH1 ARG A 5 -2.374 -1.152 4.986 1.00 0.00 N ATOM 90 NH2 ARG A 5 -1.047 -1.364 6.878 1.00 0.00 N ATOM 0 H ARG A 5 1.547 -5.737 2.048 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.494 -7.241 3.071 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.738 -4.741 1.343 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.965 -5.344 2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.302 -5.120 4.343 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.831 -4.393 3.220 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.506 -2.449 2.920 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.967 -3.246 3.470 1.00 0.00 H new ATOM 0 HE ARG A 5 0.135 -3.112 5.535 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.606 -1.435 4.034 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.920 -0.426 5.450 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.269 -1.808 7.366 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.593 -0.638 7.342 1.00 0.00 H new ATOM 104 N ILE A 6 -0.361 -7.355 -0.175 1.00 0.00 N ATOM 105 CA ILE A 6 -0.899 -7.993 -1.365 1.00 0.00 C ATOM 106 C ILE A 6 -0.910 -9.510 -1.163 1.00 0.00 C ATOM 107 O ILE A 6 -1.943 -10.155 -1.339 1.00 0.00 O ATOM 108 CB ILE A 6 -0.130 -7.544 -2.609 1.00 0.00 C ATOM 109 CG1 ILE A 6 -0.131 -6.019 -2.733 1.00 0.00 C ATOM 110 CG2 ILE A 6 -0.678 -8.221 -3.866 1.00 0.00 C ATOM 111 CD1 ILE A 6 0.192 -5.585 -4.164 1.00 0.00 C ATOM 0 H ILE A 6 0.526 -6.872 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.931 -7.684 -1.529 1.00 0.00 H new ATOM 0 HB ILE A 6 0.908 -7.858 -2.501 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.106 -5.628 -2.442 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.601 -5.594 -2.046 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.114 -7.884 -4.736 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.583 -9.302 -3.768 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.729 -7.959 -3.992 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.185 -4.497 -4.225 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.178 -5.957 -4.443 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.556 -5.991 -4.845 1.00 0.00 H new ATOM 123 N ILE A 7 0.250 -10.035 -0.797 1.00 0.00 N ATOM 124 CA ILE A 7 0.386 -11.463 -0.569 1.00 0.00 C ATOM 125 C ILE A 7 -0.791 -11.956 0.275 1.00 0.00 C ATOM 126 O ILE A 7 -1.209 -13.106 0.153 1.00 0.00 O ATOM 127 CB ILE A 7 1.754 -11.781 0.037 1.00 0.00 C ATOM 128 CG1 ILE A 7 2.361 -13.032 -0.602 1.00 0.00 C ATOM 129 CG2 ILE A 7 1.664 -11.902 1.560 1.00 0.00 C ATOM 130 CD1 ILE A 7 1.317 -14.143 -0.731 1.00 0.00 C ATOM 0 H ILE A 7 1.104 -9.497 -0.653 1.00 0.00 H new ATOM 0 HA ILE A 7 0.348 -12.004 -1.514 1.00 0.00 H new ATOM 0 HB ILE A 7 2.425 -10.950 -0.182 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.759 -12.785 -1.587 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.198 -13.383 0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.650 -12.128 1.966 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.306 -10.962 1.979 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.972 -12.702 1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.774 -15.021 -1.188 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.939 -14.404 0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.493 -13.797 -1.355 1.00 0.00 H new ATOM 142 N ARG A 8 -1.291 -11.061 1.114 1.00 0.00 N ATOM 143 CA ARG A 8 -2.411 -11.390 1.979 1.00 0.00 C ATOM 144 C ARG A 8 -3.729 -10.969 1.325 1.00 0.00 C ATOM 145 O ARG A 8 -4.800 -11.408 1.740 1.00 0.00 O ATOM 146 CB ARG A 8 -2.280 -10.697 3.337 1.00 0.00 C ATOM 147 CG ARG A 8 -0.881 -10.106 3.519 1.00 0.00 C ATOM 148 CD ARG A 8 -0.654 -9.669 4.968 1.00 0.00 C ATOM 149 NE ARG A 8 -0.432 -10.855 5.825 1.00 0.00 N ATOM 150 CZ ARG A 8 -0.469 -10.831 7.164 1.00 0.00 C ATOM 151 NH1 ARG A 8 -0.719 -9.683 7.807 1.00 0.00 N ATOM 152 NH2 ARG A 8 -0.256 -11.956 7.861 1.00 0.00 N ATOM 0 H ARG A 8 -0.941 -10.108 1.213 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.406 -12.469 2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.026 -9.906 3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.483 -11.411 4.135 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.131 -10.845 3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.754 -9.252 2.854 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.207 -9.003 5.025 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.517 -9.107 5.327 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.239 -11.746 5.368 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.881 -8.827 7.277 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.747 -9.665 8.826 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.066 -12.831 7.372 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.284 -11.937 8.880 1.00 0.00 H new ATOM 166 N LYS A 9 -3.606 -10.123 0.312 1.00 0.00 N ATOM 167 CA LYS A 9 -4.774 -9.638 -0.403 1.00 0.00 C ATOM 168 C LYS A 9 -5.395 -10.789 -1.196 1.00 0.00 C ATOM 169 O LYS A 9 -6.599 -10.795 -1.450 1.00 0.00 O ATOM 170 CB LYS A 9 -4.410 -8.425 -1.263 1.00 0.00 C ATOM 171 CG LYS A 9 -3.945 -8.859 -2.654 1.00 0.00 C ATOM 172 CD LYS A 9 -5.037 -8.617 -3.698 1.00 0.00 C ATOM 173 CE LYS A 9 -4.441 -8.093 -5.005 1.00 0.00 C ATOM 174 NZ LYS A 9 -4.518 -6.616 -5.055 1.00 0.00 N ATOM 0 H LYS A 9 -2.716 -9.761 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.532 -9.288 0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.274 -7.766 -1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.622 -7.852 -0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.046 -8.308 -2.929 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.679 -9.916 -2.639 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.576 -9.545 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.762 -7.900 -3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.402 -8.412 -5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.977 -8.520 -5.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.109 -6.277 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.513 -6.318 -4.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.987 -6.213 -4.257 1.00 0.00 H new ATOM 188 N ILE A 10 -4.546 -11.737 -1.566 1.00 0.00 N ATOM 189 CA ILE A 10 -4.997 -12.891 -2.325 1.00 0.00 C ATOM 190 C ILE A 10 -6.029 -13.665 -1.503 1.00 0.00 C ATOM 191 O ILE A 10 -7.170 -13.832 -1.932 1.00 0.00 O ATOM 192 CB ILE A 10 -3.803 -13.739 -2.769 1.00 0.00 C ATOM 193 CG1 ILE A 10 -2.800 -13.914 -1.628 1.00 0.00 C ATOM 194 CG2 ILE A 10 -3.150 -13.153 -4.022 1.00 0.00 C ATOM 195 CD1 ILE A 10 -2.657 -15.389 -1.244 1.00 0.00 C ATOM 0 H ILE A 10 -3.548 -11.729 -1.354 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.493 -12.574 -3.242 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.168 -14.732 -3.031 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.830 -13.517 -1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.126 -13.339 -0.761 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.304 -13.775 -4.316 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.878 -13.124 -4.832 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.801 -12.142 -3.812 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.938 -15.485 -0.431 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.623 -15.776 -0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.308 -15.957 -2.106 1.00 0.00 H new ATOM 207 N ILE A 11 -5.593 -14.116 -0.337 1.00 0.00 N ATOM 208 CA ILE A 11 -6.465 -14.868 0.549 1.00 0.00 C ATOM 209 C ILE A 11 -7.659 -13.996 0.943 1.00 0.00 C ATOM 210 O ILE A 11 -8.634 -14.490 1.508 1.00 0.00 O ATOM 211 CB ILE A 11 -5.678 -15.409 1.744 1.00 0.00 C ATOM 212 CG1 ILE A 11 -6.249 -16.747 2.217 1.00 0.00 C ATOM 213 CG2 ILE A 11 -5.621 -14.379 2.874 1.00 0.00 C ATOM 214 CD1 ILE A 11 -5.560 -17.917 1.511 1.00 0.00 C ATOM 0 H ILE A 11 -4.646 -13.975 0.015 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.864 -15.744 0.037 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.653 -15.592 1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.120 -16.841 3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.321 -16.779 2.021 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.056 -14.788 3.711 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.133 -13.472 2.516 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.633 -14.141 3.201 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.984 -18.856 1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.712 -17.833 0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.492 -17.896 1.729 1.00 0.00 H new ATOM 226 N HIS A 12 -7.544 -12.714 0.629 1.00 0.00 N ATOM 227 CA HIS A 12 -8.602 -11.769 0.943 1.00 0.00 C ATOM 228 C HIS A 12 -9.533 -11.621 -0.263 1.00 0.00 C ATOM 229 O HIS A 12 -10.726 -11.903 -0.168 1.00 0.00 O ATOM 230 CB HIS A 12 -8.017 -10.434 1.407 1.00 0.00 C ATOM 231 CG HIS A 12 -9.057 -9.412 1.802 1.00 0.00 C ATOM 232 ND1 HIS A 12 -10.149 -8.946 1.131 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 -9.033 -8.750 3.018 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 -10.760 -8.049 1.895 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 -10.070 -7.926 3.065 1.00 0.00 N flip ATOM 0 H HIS A 12 -6.734 -12.308 0.160 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.198 -12.147 1.774 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.358 -10.613 2.256 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -7.402 -10.021 0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.295 -8.883 3.795 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.656 -7.506 1.633 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.310 -7.308 3.840 1.00 0.00 H new ATOM 244 N ILE A 13 -8.951 -11.180 -1.368 1.00 0.00 N ATOM 245 CA ILE A 13 -9.713 -10.991 -2.591 1.00 0.00 C ATOM 246 C ILE A 13 -10.427 -12.296 -2.949 1.00 0.00 C ATOM 247 O ILE A 13 -11.600 -12.286 -3.317 1.00 0.00 O ATOM 248 CB ILE A 13 -8.813 -10.457 -3.707 1.00 0.00 C ATOM 249 CG1 ILE A 13 -8.291 -9.059 -3.368 1.00 0.00 C ATOM 250 CG2 ILE A 13 -9.534 -10.489 -5.056 1.00 0.00 C ATOM 251 CD1 ILE A 13 -9.216 -8.354 -2.374 1.00 0.00 C ATOM 0 H ILE A 13 -7.961 -10.948 -1.442 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.484 -10.234 -2.445 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.946 -11.113 -3.791 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.288 -9.134 -2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.211 -8.466 -4.279 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.872 -10.104 -5.832 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.814 -11.515 -5.294 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.430 -9.871 -5.004 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.822 -7.363 -2.150 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -10.212 -8.259 -2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -9.275 -8.937 -1.455 1.00 0.00 H new ATOM 263 N ILE A 14 -9.688 -13.390 -2.827 1.00 0.00 N ATOM 264 CA ILE A 14 -10.236 -14.700 -3.133 1.00 0.00 C ATOM 265 C ILE A 14 -11.408 -14.990 -2.194 1.00 0.00 C ATOM 266 O ILE A 14 -12.443 -15.496 -2.626 1.00 0.00 O ATOM 267 CB ILE A 14 -9.136 -15.763 -3.090 1.00 0.00 C ATOM 268 CG1 ILE A 14 -8.039 -15.460 -4.112 1.00 0.00 C ATOM 269 CG2 ILE A 14 -9.721 -17.165 -3.276 1.00 0.00 C ATOM 270 CD1 ILE A 14 -6.826 -16.367 -3.900 1.00 0.00 C ATOM 0 H ILE A 14 -8.715 -13.395 -2.521 1.00 0.00 H new ATOM 0 HA ILE A 14 -10.629 -14.721 -4.149 1.00 0.00 H new ATOM 0 HB ILE A 14 -8.673 -15.735 -2.104 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.429 -15.598 -5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.736 -14.416 -4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -8.918 -17.902 -3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.436 -17.370 -2.479 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.226 -17.224 -4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.061 -16.131 -4.640 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.424 -16.209 -2.899 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.127 -17.409 -4.010 1.00 0.00 H new ATOM 282 N LYS A 15 -11.208 -14.657 -0.928 1.00 0.00 N ATOM 283 CA LYS A 15 -12.236 -14.875 0.076 1.00 0.00 C ATOM 284 C LYS A 15 -13.326 -13.812 -0.078 1.00 0.00 C ATOM 285 O LYS A 15 -14.508 -14.139 -0.165 1.00 0.00 O ATOM 286 CB LYS A 15 -11.617 -14.924 1.474 1.00 0.00 C ATOM 287 CG LYS A 15 -11.654 -16.345 2.041 1.00 0.00 C ATOM 288 CD LYS A 15 -12.392 -16.382 3.380 1.00 0.00 C ATOM 289 CE LYS A 15 -13.896 -16.569 3.173 1.00 0.00 C ATOM 290 NZ LYS A 15 -14.658 -15.621 4.017 1.00 0.00 N ATOM 0 H LYS A 15 -10.349 -14.237 -0.574 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.713 -15.844 -0.070 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.586 -14.572 1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.157 -14.249 2.138 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.146 -17.011 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.637 -16.715 2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.002 -17.195 3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.209 -15.456 3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -14.147 -16.413 2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.178 -17.592 3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -15.677 -15.762 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.432 -15.788 5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.401 -14.646 3.763 1.00 0.00 H new ATOM 304 N LYS A 16 -12.889 -12.562 -0.107 1.00 0.00 N ATOM 305 CA LYS A 16 -13.812 -11.449 -0.249 1.00 0.00 C ATOM 306 C LYS A 16 -14.471 -11.511 -1.628 1.00 0.00 C ATOM 307 O LYS A 16 -15.690 -11.394 -1.744 1.00 0.00 O ATOM 308 CB LYS A 16 -13.102 -10.124 0.035 1.00 0.00 C ATOM 309 CG LYS A 16 -14.061 -9.114 0.670 1.00 0.00 C ATOM 310 CD LYS A 16 -15.459 -9.227 0.060 1.00 0.00 C ATOM 311 CE LYS A 16 -16.301 -7.991 0.386 1.00 0.00 C ATOM 312 NZ LYS A 16 -17.699 -8.184 -0.060 1.00 0.00 N ATOM 0 H LYS A 16 -11.907 -12.295 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.611 -11.520 0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.256 -10.296 0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.700 -9.716 -0.893 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.115 -9.285 1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -13.678 -8.104 0.526 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.380 -9.343 -1.021 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -15.955 -10.120 0.441 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.278 -7.801 1.459 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -15.875 -7.114 -0.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -18.257 -7.336 0.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -17.717 -8.343 -1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.107 -9.008 0.425 1.00 0.00 H new ATOM 326 N TYR A 17 -13.635 -11.695 -2.640 1.00 0.00 N ATOM 327 CA TYR A 17 -14.120 -11.774 -4.007 1.00 0.00 C ATOM 328 C TYR A 17 -14.231 -13.229 -4.466 1.00 0.00 C ATOM 329 O TYR A 17 -15.334 -13.753 -4.619 1.00 0.00 O ATOM 330 CB TYR A 17 -13.077 -11.058 -4.867 1.00 0.00 C ATOM 331 CG TYR A 17 -13.634 -9.881 -5.670 1.00 0.00 C ATOM 332 CD1 TYR A 17 -14.479 -10.111 -6.736 1.00 0.00 C ATOM 333 CD2 TYR A 17 -13.290 -8.589 -5.328 1.00 0.00 C ATOM 334 CE1 TYR A 17 -15.003 -9.003 -7.492 1.00 0.00 C ATOM 335 CE2 TYR A 17 -13.814 -7.480 -6.084 1.00 0.00 C ATOM 336 CZ TYR A 17 -14.645 -7.742 -7.129 1.00 0.00 C ATOM 337 OH TYR A 17 -15.140 -6.696 -7.842 1.00 0.00 O ATOM 0 H TYR A 17 -12.625 -11.792 -2.540 1.00 0.00 H new ATOM 0 HA TYR A 17 -15.109 -11.324 -4.090 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.275 -10.698 -4.223 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -12.634 -11.777 -5.556 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -14.748 -11.122 -7.004 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -12.628 -8.409 -4.494 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.665 -9.170 -8.329 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.553 -6.464 -5.827 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.800 -5.856 -7.469 1.00 0.00 H new ATOM 347 N GLY A 18 -13.075 -13.841 -4.673 1.00 0.00 N ATOM 348 CA GLY A 18 -13.028 -15.225 -5.112 1.00 0.00 C ATOM 349 C GLY A 18 -14.220 -16.014 -4.566 1.00 0.00 C ATOM 350 O GLY A 18 -14.881 -16.739 -5.308 1.00 0.00 O ATOM 0 H GLY A 18 -12.163 -13.403 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.029 -15.265 -6.201 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.098 -15.685 -4.777 1.00 0.00 H new TER 354 GLY A 18