USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 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+ -167:sc= 0 (180deg=-0.0864) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0551 K(o=-0.055,f=-0.71) USER MOD Single : A 9 LYS NZ :NH3+ 157:sc= -0.0665 (180deg=-0.482) USER MOD Single : A 12 HIS : no HE2:sc= -4.72! K(o=-4.7!,f=-2.9) 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 1.264 -0.726 -2.322 1.00 0.00 C ATOM 4 O LYS A 1 0.673 -0.090 -3.194 1.00 0.00 O ATOM 5 CB LYS A 1 3.472 -0.583 -1.030 1.00 0.00 C ATOM 6 CG LYS A 1 4.372 0.411 -0.293 1.00 0.00 C ATOM 7 CD LYS A 1 5.772 -0.170 -0.082 1.00 0.00 C ATOM 8 CE LYS A 1 6.751 0.367 -1.128 1.00 0.00 C ATOM 9 NZ LYS A 1 7.674 1.350 -0.517 1.00 0.00 N ATOM 0 H1 LYS A 1 1.759 0.671 0.666 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.342 0.283 -0.186 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.338 -0.954 0.413 1.00 0.00 H new ATOM 0 HA LYS A 1 2.228 1.020 -1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.401 -1.508 -0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.916 -0.837 -1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.441 1.337 -0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.930 0.662 0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.127 0.082 0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.731 -1.258 -0.141 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.320 -0.457 -1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.200 0.835 -1.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.332 1.705 -1.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.127 2.144 -0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.212 0.893 0.246 1.00 0.00 H new ATOM 23 N ASN A 2 1.262 -2.047 -2.226 1.00 0.00 N ATOM 24 CA ASN A 2 0.534 -2.866 -3.180 1.00 0.00 C ATOM 25 C ASN A 2 -0.808 -3.279 -2.573 1.00 0.00 C ATOM 26 O ASN A 2 -1.199 -4.443 -2.656 1.00 0.00 O ATOM 27 CB ASN A 2 1.312 -4.139 -3.519 1.00 0.00 C ATOM 28 CG ASN A 2 2.380 -3.864 -4.580 1.00 0.00 C ATOM 29 OD1 ASN A 2 2.172 -3.128 -5.530 1.00 0.00 O ATOM 30 ND2 ASN A 2 3.531 -4.494 -4.365 1.00 0.00 N ATOM 0 H ASN A 2 1.753 -2.571 -1.502 1.00 0.00 H new ATOM 0 HA ASN A 2 0.390 -2.279 -4.087 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.783 -4.532 -2.618 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.625 -4.904 -3.880 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.307 -4.375 -5.016 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.638 -5.096 -3.549 1.00 0.00 H new ATOM 37 N LEU A 3 -1.476 -2.304 -1.975 1.00 0.00 N ATOM 38 CA LEU A 3 -2.766 -2.552 -1.354 1.00 0.00 C ATOM 39 C LEU A 3 -3.636 -1.300 -1.480 1.00 0.00 C ATOM 40 O LEU A 3 -4.635 -1.161 -0.775 1.00 0.00 O ATOM 41 CB LEU A 3 -2.583 -3.032 0.087 1.00 0.00 C ATOM 42 CG LEU A 3 -2.212 -4.506 0.261 1.00 0.00 C ATOM 43 CD1 LEU A 3 -3.138 -5.405 -0.561 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.738 -4.743 -0.073 1.00 0.00 C ATOM 0 H LEU A 3 -1.148 -1.340 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.289 -3.357 -1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.808 -2.425 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.508 -2.844 0.632 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.352 -4.772 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.853 -6.447 -0.420 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.168 -5.263 -0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.054 -5.146 -1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.500 -5.799 0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.548 -4.455 -1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.114 -4.145 0.591 1.00 0.00 H new ATOM 56 N ARG A 4 -3.226 -0.420 -2.381 1.00 0.00 N ATOM 57 CA ARG A 4 -3.956 0.816 -2.608 1.00 0.00 C ATOM 58 C ARG A 4 -5.436 0.520 -2.856 1.00 0.00 C ATOM 59 O ARG A 4 -6.307 1.131 -2.238 1.00 0.00 O ATOM 60 CB ARG A 4 -3.388 1.579 -3.806 1.00 0.00 C ATOM 61 CG ARG A 4 -1.873 1.753 -3.677 1.00 0.00 C ATOM 62 CD ARG A 4 -1.328 2.653 -4.788 1.00 0.00 C ATOM 63 NE ARG A 4 -0.001 2.167 -5.227 1.00 0.00 N ATOM 64 CZ ARG A 4 0.184 1.127 -6.052 1.00 0.00 C ATOM 65 NH1 ARG A 4 -0.873 0.457 -6.531 1.00 0.00 N ATOM 66 NH2 ARG A 4 1.425 0.757 -6.397 1.00 0.00 N ATOM 0 H ARG A 4 -2.397 -0.538 -2.963 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.850 1.433 -1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.619 1.042 -4.726 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.865 2.556 -3.879 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.634 2.184 -2.705 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.386 0.779 -3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.018 2.662 -5.631 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.248 3.679 -4.430 1.00 0.00 H new ATOM 0 HE ARG A 4 0.825 2.654 -4.880 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.817 0.739 -6.268 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.733 -0.335 -7.159 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.229 1.267 -6.032 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.565 -0.035 -7.025 1.00 0.00 H new ATOM 80 N ARG A 5 -5.676 -0.417 -3.761 1.00 0.00 N ATOM 81 CA ARG A 5 -7.036 -0.801 -4.099 1.00 0.00 C ATOM 82 C ARG A 5 -7.745 -1.377 -2.871 1.00 0.00 C ATOM 83 O ARG A 5 -8.956 -1.222 -2.719 1.00 0.00 O ATOM 84 CB ARG A 5 -7.052 -1.840 -5.222 1.00 0.00 C ATOM 85 CG ARG A 5 -5.960 -2.890 -5.014 1.00 0.00 C ATOM 86 CD ARG A 5 -6.479 -4.293 -5.334 1.00 0.00 C ATOM 87 NE ARG A 5 -5.352 -5.179 -5.703 1.00 0.00 N ATOM 88 CZ ARG A 5 -4.815 -5.239 -6.929 1.00 0.00 C ATOM 89 NH1 ARG A 5 -5.299 -4.466 -7.911 1.00 0.00 N ATOM 90 NH2 ARG A 5 -3.794 -6.072 -7.173 1.00 0.00 N ATOM 0 H ARG A 5 -4.951 -0.922 -4.271 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.558 0.093 -4.439 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.027 -2.326 -5.258 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.907 -1.345 -6.182 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.105 -2.661 -5.650 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.609 -2.855 -3.983 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.005 -4.701 -4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.198 -4.246 -6.152 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.960 -5.781 -4.979 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.076 -3.832 -7.725 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.890 -4.512 -8.844 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.426 -6.660 -6.425 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.385 -6.118 -8.106 1.00 0.00 H new ATOM 104 N ILE A 6 -6.960 -2.029 -2.026 1.00 0.00 N ATOM 105 CA ILE A 6 -7.498 -2.629 -0.816 1.00 0.00 C ATOM 106 C ILE A 6 -7.612 -1.558 0.271 1.00 0.00 C ATOM 107 O ILE A 6 -8.621 -1.484 0.970 1.00 0.00 O ATOM 108 CB ILE A 6 -6.661 -3.841 -0.401 1.00 0.00 C ATOM 109 CG1 ILE A 6 -6.532 -4.839 -1.554 1.00 0.00 C ATOM 110 CG2 ILE A 6 -7.229 -4.493 0.861 1.00 0.00 C ATOM 111 CD1 ILE A 6 -7.263 -6.144 -1.233 1.00 0.00 C ATOM 0 H ILE A 6 -5.956 -2.155 -2.155 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.503 -3.011 -0.994 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.656 -3.496 -0.160 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.942 -4.403 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.479 -5.045 -1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.616 -5.352 1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.226 -3.770 1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.251 -4.822 0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.156 -6.836 -2.068 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.835 -6.590 -0.335 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.320 -5.937 -1.066 1.00 0.00 H new ATOM 123 N ILE A 7 -6.562 -0.757 0.379 1.00 0.00 N ATOM 124 CA ILE A 7 -6.532 0.306 1.370 1.00 0.00 C ATOM 125 C ILE A 7 -7.718 1.245 1.141 1.00 0.00 C ATOM 126 O ILE A 7 -8.504 1.491 2.055 1.00 0.00 O ATOM 127 CB ILE A 7 -5.175 1.014 1.354 1.00 0.00 C ATOM 128 CG1 ILE A 7 -4.037 0.024 1.605 1.00 0.00 C ATOM 129 CG2 ILE A 7 -5.153 2.178 2.347 1.00 0.00 C ATOM 130 CD1 ILE A 7 -2.865 0.704 2.316 1.00 0.00 C ATOM 0 H ILE A 7 -5.727 -0.822 -0.203 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.640 -0.105 2.374 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.021 1.435 0.361 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.400 -0.808 2.209 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.699 -0.394 0.657 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.178 2.664 2.316 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.926 2.898 2.080 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.339 1.802 3.353 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.069 -0.022 2.482 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.489 1.520 1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.201 1.100 3.274 1.00 0.00 H new ATOM 142 N ARG A 8 -7.810 1.743 -0.083 1.00 0.00 N ATOM 143 CA ARG A 8 -8.888 2.649 -0.443 1.00 0.00 C ATOM 144 C ARG A 8 -10.215 1.892 -0.518 1.00 0.00 C ATOM 145 O ARG A 8 -11.284 2.494 -0.424 1.00 0.00 O ATOM 146 CB ARG A 8 -8.615 3.321 -1.790 1.00 0.00 C ATOM 147 CG ARG A 8 -9.008 2.405 -2.950 1.00 0.00 C ATOM 148 CD ARG A 8 -9.913 3.136 -3.944 1.00 0.00 C ATOM 149 NE ARG A 8 -9.211 4.318 -4.492 1.00 0.00 N ATOM 150 CZ ARG A 8 -9.669 5.058 -5.512 1.00 0.00 C ATOM 151 NH1 ARG A 8 -10.830 4.741 -6.100 1.00 0.00 N ATOM 152 NH2 ARG A 8 -8.965 6.113 -5.943 1.00 0.00 N ATOM 0 H ARG A 8 -7.156 1.537 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.947 3.417 0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.174 4.255 -1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.558 3.576 -1.865 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.111 2.053 -3.460 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.522 1.524 -2.565 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.196 2.463 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.834 3.446 -3.450 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.323 4.586 -4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.365 3.937 -5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.179 5.304 -6.876 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.081 6.353 -5.495 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.313 6.676 -6.719 1.00 0.00 H new ATOM 166 N LYS A 9 -10.104 0.582 -0.688 1.00 0.00 N ATOM 167 CA LYS A 9 -11.282 -0.263 -0.778 1.00 0.00 C ATOM 168 C LYS A 9 -12.180 -0.009 0.434 1.00 0.00 C ATOM 169 O LYS A 9 -13.311 0.452 0.288 1.00 0.00 O ATOM 170 CB LYS A 9 -10.878 -1.729 -0.947 1.00 0.00 C ATOM 171 CG LYS A 9 -11.192 -2.225 -2.360 1.00 0.00 C ATOM 172 CD LYS A 9 -12.593 -2.838 -2.427 1.00 0.00 C ATOM 173 CE LYS A 9 -12.773 -3.656 -3.707 1.00 0.00 C ATOM 174 NZ LYS A 9 -11.906 -4.855 -3.682 1.00 0.00 N ATOM 0 H LYS A 9 -9.216 0.086 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.864 -0.012 -1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.813 -1.842 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.406 -2.342 -0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.119 -1.397 -3.065 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.452 -2.966 -2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.757 -3.475 -1.558 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.342 -2.047 -2.388 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.816 -3.956 -3.810 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.530 -3.043 -4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.295 -5.578 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.948 -4.597 -3.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.866 -5.234 -2.714 1.00 0.00 H new ATOM 188 N GLY A 10 -11.643 -0.320 1.605 1.00 0.00 N ATOM 189 CA GLY A 10 -12.381 -0.131 2.842 1.00 0.00 C ATOM 190 C GLY A 10 -13.003 1.265 2.901 1.00 0.00 C ATOM 191 O GLY A 10 -14.056 1.455 3.509 1.00 0.00 O ATOM 0 H GLY A 10 -10.705 -0.702 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.164 -0.885 2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.714 -0.272 3.693 1.00 0.00 H new ATOM 195 N ILE A 11 -12.326 2.207 2.261 1.00 0.00 N ATOM 196 CA ILE A 11 -12.799 3.581 2.233 1.00 0.00 C ATOM 197 C ILE A 11 -13.839 3.735 1.121 1.00 0.00 C ATOM 198 O ILE A 11 -15.007 4.008 1.392 1.00 0.00 O ATOM 199 CB ILE A 11 -11.622 4.551 2.113 1.00 0.00 C ATOM 200 CG1 ILE A 11 -10.402 4.029 2.875 1.00 0.00 C ATOM 201 CG2 ILE A 11 -12.022 5.957 2.565 1.00 0.00 C ATOM 202 CD1 ILE A 11 -9.326 5.110 2.993 1.00 0.00 C ATOM 0 H ILE A 11 -11.454 2.046 1.758 1.00 0.00 H new ATOM 0 HA ILE A 11 -13.294 3.832 3.171 1.00 0.00 H new ATOM 0 HB ILE A 11 -11.341 4.619 1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.703 3.700 3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.993 3.158 2.362 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -11.167 6.627 2.470 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -12.839 6.321 1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -12.345 5.927 3.606 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.470 4.713 3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.010 5.419 1.997 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.731 5.969 3.528 1.00 0.00 H new ATOM 214 N HIS A 12 -13.376 3.555 -0.107 1.00 0.00 N ATOM 215 CA HIS A 12 -14.251 3.670 -1.261 1.00 0.00 C ATOM 216 C HIS A 12 -15.427 4.589 -0.924 1.00 0.00 C ATOM 217 O HIS A 12 -16.549 4.122 -0.730 1.00 0.00 O ATOM 218 CB HIS A 12 -14.698 2.289 -1.746 1.00 0.00 C ATOM 219 CG HIS A 12 -13.929 1.780 -2.942 1.00 0.00 C ATOM 220 ND1 HIS A 12 -14.549 1.273 -4.070 1.00 0.00 N ATOM 221 CD2 HIS A 12 -12.587 1.706 -3.173 1.00 0.00 C ATOM 222 CE1 HIS A 12 -13.613 0.912 -4.935 1.00 0.00 C ATOM 223 NE2 HIS A 12 -12.398 1.180 -4.377 1.00 0.00 N ATOM 0 H HIS A 12 -12.406 3.330 -0.328 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.706 4.122 -2.090 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -14.592 1.576 -0.928 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -15.758 2.329 -1.998 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -15.556 1.191 -4.212 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.810 2.022 -2.492 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.782 0.481 -5.911 1.00 0.00 H new ATOM 232 N ILE A 13 -15.131 5.879 -0.863 1.00 0.00 N ATOM 233 CA ILE A 13 -16.149 6.867 -0.552 1.00 0.00 C ATOM 234 C ILE A 13 -16.292 7.834 -1.729 1.00 0.00 C ATOM 235 O ILE A 13 -17.402 8.101 -2.187 1.00 0.00 O ATOM 236 CB ILE A 13 -15.837 7.558 0.777 1.00 0.00 C ATOM 237 CG1 ILE A 13 -14.475 7.118 1.317 1.00 0.00 C ATOM 238 CG2 ILE A 13 -16.959 7.326 1.792 1.00 0.00 C ATOM 239 CD1 ILE A 13 -14.071 7.955 2.533 1.00 0.00 C ATOM 0 H ILE A 13 -14.200 6.263 -1.024 1.00 0.00 H new ATOM 0 HA ILE A 13 -17.117 6.386 -0.415 1.00 0.00 H new ATOM 0 HB ILE A 13 -15.781 8.632 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -14.512 6.064 1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -13.721 7.217 0.536 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -16.712 7.828 2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -17.893 7.728 1.400 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -17.071 6.257 1.972 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -13.099 7.622 2.897 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -14.011 9.005 2.248 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -14.815 7.835 3.321 1.00 0.00 H new ATOM 251 N ILE A 14 -15.152 8.333 -2.185 1.00 0.00 N ATOM 252 CA ILE A 14 -15.136 9.265 -3.300 1.00 0.00 C ATOM 253 C ILE A 14 -15.923 8.669 -4.469 1.00 0.00 C ATOM 254 O ILE A 14 -16.352 9.392 -5.366 1.00 0.00 O ATOM 255 CB ILE A 14 -13.698 9.647 -3.658 1.00 0.00 C ATOM 256 CG1 ILE A 14 -12.973 10.246 -2.451 1.00 0.00 C ATOM 257 CG2 ILE A 14 -13.665 10.582 -4.869 1.00 0.00 C ATOM 258 CD1 ILE A 14 -12.993 11.775 -2.502 1.00 0.00 C ATOM 0 H ILE A 14 -14.233 8.109 -1.803 1.00 0.00 H new ATOM 0 HA ILE A 14 -15.630 10.197 -3.025 1.00 0.00 H new ATOM 0 HB ILE A 14 -13.162 8.740 -3.937 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -13.447 9.903 -1.531 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -11.942 9.893 -2.430 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -12.632 10.838 -5.103 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -14.118 10.083 -5.726 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -14.222 11.491 -4.642 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -12.471 12.175 -1.633 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -12.497 12.115 -3.411 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -14.025 12.126 -2.499 1.00 0.00 H new ATOM 270 N LYS A 15 -16.090 7.355 -4.419 1.00 0.00 N ATOM 271 CA LYS A 15 -16.818 6.654 -5.463 1.00 0.00 C ATOM 272 C LYS A 15 -18.320 6.761 -5.191 1.00 0.00 C ATOM 273 O LYS A 15 -19.125 6.758 -6.121 1.00 0.00 O ATOM 274 CB LYS A 15 -16.318 5.214 -5.590 1.00 0.00 C ATOM 275 CG LYS A 15 -17.362 4.222 -5.072 1.00 0.00 C ATOM 276 CD LYS A 15 -17.343 2.929 -5.889 1.00 0.00 C ATOM 277 CE LYS A 15 -17.857 3.170 -7.310 1.00 0.00 C ATOM 278 NZ LYS A 15 -18.796 2.099 -7.710 1.00 0.00 N ATOM 0 H LYS A 15 -15.734 6.758 -3.672 1.00 0.00 H new ATOM 0 HA LYS A 15 -16.635 7.118 -6.432 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -16.090 4.995 -6.633 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.390 5.097 -5.030 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.166 3.997 -4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -18.353 4.673 -5.121 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.328 2.534 -5.928 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -17.959 2.176 -5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.356 4.138 -7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -17.018 3.205 -8.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.135 2.278 -8.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.309 1.181 -7.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -19.605 2.085 -7.056 1.00 0.00 H new ATOM 292 N LYS A 16 -18.653 6.853 -3.912 1.00 0.00 N ATOM 293 CA LYS A 16 -20.043 6.961 -3.506 1.00 0.00 C ATOM 294 C LYS A 16 -20.435 8.438 -3.431 1.00 0.00 C ATOM 295 O LYS A 16 -21.256 8.826 -2.601 1.00 0.00 O ATOM 296 CB LYS A 16 -20.283 6.195 -2.203 1.00 0.00 C ATOM 297 CG LYS A 16 -19.358 4.981 -2.103 1.00 0.00 C ATOM 298 CD LYS A 16 -19.182 4.543 -0.648 1.00 0.00 C ATOM 299 CE LYS A 16 -18.897 3.043 -0.557 1.00 0.00 C ATOM 300 NZ LYS A 16 -20.159 2.284 -0.409 1.00 0.00 N ATOM 0 H LYS A 16 -17.983 6.855 -3.143 1.00 0.00 H new ATOM 0 HA LYS A 16 -20.693 6.495 -4.247 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -20.115 6.856 -1.352 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -21.322 5.870 -2.154 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -19.769 4.157 -2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -18.386 5.223 -2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -18.363 5.100 -0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -20.082 4.781 -0.082 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.369 2.712 -1.452 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -18.243 2.842 0.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.948 1.267 -0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -20.647 2.588 0.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -20.770 2.462 -1.232 1.00 0.00 H new ATOM 314 N TYR A 17 -19.831 9.223 -4.311 1.00 0.00 N ATOM 315 CA TYR A 17 -20.106 10.649 -4.356 1.00 0.00 C ATOM 316 C TYR A 17 -20.491 11.089 -5.770 1.00 0.00 C ATOM 317 O TYR A 17 -21.539 11.701 -5.969 1.00 0.00 O ATOM 318 CB TYR A 17 -18.802 11.343 -3.956 1.00 0.00 C ATOM 319 CG TYR A 17 -18.745 11.759 -2.485 1.00 0.00 C ATOM 320 CD1 TYR A 17 -18.929 10.817 -1.493 1.00 0.00 C ATOM 321 CD2 TYR A 17 -18.510 13.077 -2.149 1.00 0.00 C ATOM 322 CE1 TYR A 17 -18.875 11.209 -0.108 1.00 0.00 C ATOM 323 CE2 TYR A 17 -18.456 13.469 -0.765 1.00 0.00 C ATOM 324 CZ TYR A 17 -18.641 12.516 0.187 1.00 0.00 C ATOM 325 OH TYR A 17 -18.590 12.886 1.495 1.00 0.00 O ATOM 0 H TYR A 17 -19.152 8.898 -4.999 1.00 0.00 H new ATOM 0 HA TYR A 17 -20.934 10.901 -3.694 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -17.967 10.675 -4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -18.667 12.227 -4.579 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -19.114 9.786 -1.755 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -18.367 13.814 -2.925 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -19.017 10.482 0.678 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -18.273 14.497 -0.489 1.00 0.00 H new ATOM 0 HH TYR A 17 -18.415 13.848 1.556 1.00 0.00 H new ATOM 335 N GLY A 18 -19.622 10.760 -6.714 1.00 0.00 N ATOM 336 CA GLY A 18 -19.859 11.114 -8.104 1.00 0.00 C ATOM 337 C GLY A 18 -21.315 10.855 -8.496 1.00 0.00 C ATOM 338 O GLY A 18 -21.830 9.757 -8.294 1.00 0.00 O ATOM 0 H GLY A 18 -18.753 10.253 -6.545 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -19.618 12.165 -8.261 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -19.197 10.535 -8.748 1.00 0.00 H new TER 342 GLY A 18