USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ 151:sc= -0.279 (180deg=-0.94) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -4.67! K(o=-4.7!,f=-2.8) 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 3.530 -0.369 -0.960 1.00 0.00 C ATOM 4 O LYS A 1 4.393 0.504 -0.887 1.00 0.00 O ATOM 5 CB LYS A 1 1.909 1.338 -1.970 1.00 0.00 C ATOM 6 CG LYS A 1 2.354 2.501 -1.081 1.00 0.00 C ATOM 7 CD LYS A 1 1.358 3.659 -1.153 1.00 0.00 C ATOM 8 CE LYS A 1 0.636 3.845 0.183 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.826 3.950 -0.028 1.00 0.00 N ATOM 0 H1 LYS A 1 0.540 0.679 -0.067 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.946 -0.952 0.177 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.953 0.273 0.782 1.00 0.00 H new ATOM 0 HA LYS A 1 1.679 -0.755 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.496 1.332 -2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.867 1.474 -2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.447 2.160 -0.050 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.340 2.845 -1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.881 4.578 -1.419 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.629 3.468 -1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.855 3.004 0.842 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.003 4.743 0.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.301 4.076 0.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.031 4.766 -0.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.174 3.082 -0.482 1.00 0.00 H new ATOM 23 N ASN A 2 3.760 -1.665 -0.806 1.00 0.00 N ATOM 24 CA ASN A 2 5.097 -2.161 -0.530 1.00 0.00 C ATOM 25 C ASN A 2 5.850 -2.346 -1.849 1.00 0.00 C ATOM 26 O ASN A 2 6.950 -2.897 -1.868 1.00 0.00 O ATOM 27 CB ASN A 2 5.047 -3.515 0.180 1.00 0.00 C ATOM 28 CG ASN A 2 4.413 -3.385 1.566 1.00 0.00 C ATOM 29 OD1 ASN A 2 4.294 -2.306 2.124 1.00 0.00 O ATOM 30 ND2 ASN A 2 4.013 -4.540 2.089 1.00 0.00 N ATOM 0 H ASN A 2 3.042 -2.387 -0.867 1.00 0.00 H new ATOM 0 HA ASN A 2 5.600 -1.437 0.111 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.476 -4.223 -0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.056 -3.918 0.274 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.577 -4.559 3.011 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.142 -5.408 1.568 1.00 0.00 H new ATOM 37 N LEU A 3 5.228 -1.875 -2.920 1.00 0.00 N ATOM 38 CA LEU A 3 5.825 -1.982 -4.240 1.00 0.00 C ATOM 39 C LEU A 3 6.880 -0.887 -4.408 1.00 0.00 C ATOM 40 O LEU A 3 7.303 -0.593 -5.525 1.00 0.00 O ATOM 41 CB LEU A 3 4.743 -1.964 -5.321 1.00 0.00 C ATOM 42 CG LEU A 3 3.840 -3.197 -5.387 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.537 -4.349 -6.114 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.364 -3.604 -3.991 1.00 0.00 C ATOM 0 H LEU A 3 4.316 -1.418 -2.900 1.00 0.00 H new ATOM 0 HA LEU A 3 6.337 -2.938 -4.350 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.115 -1.087 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.227 -1.841 -6.290 1.00 0.00 H new ATOM 0 HG LEU A 3 2.953 -2.940 -5.967 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.873 -5.213 -6.147 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.783 -4.042 -7.130 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.451 -4.614 -5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.724 -4.483 -4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.226 -3.836 -3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.802 -2.783 -3.545 1.00 0.00 H new ATOM 56 N ARG A 4 7.276 -0.313 -3.281 1.00 0.00 N ATOM 57 CA ARG A 4 8.273 0.743 -3.289 1.00 0.00 C ATOM 58 C ARG A 4 9.468 0.339 -4.155 1.00 0.00 C ATOM 59 O ARG A 4 9.924 1.116 -4.992 1.00 0.00 O ATOM 60 CB ARG A 4 8.761 1.051 -1.872 1.00 0.00 C ATOM 61 CG ARG A 4 7.584 1.329 -0.935 1.00 0.00 C ATOM 62 CD ARG A 4 8.073 1.795 0.438 1.00 0.00 C ATOM 63 NE ARG A 4 7.519 0.922 1.496 1.00 0.00 N ATOM 64 CZ ARG A 4 8.052 -0.253 1.856 1.00 0.00 C ATOM 65 NH1 ARG A 4 9.156 -0.704 1.244 1.00 0.00 N ATOM 66 NH2 ARG A 4 7.481 -0.979 2.828 1.00 0.00 N ATOM 0 H ARG A 4 6.924 -0.560 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 4 7.805 1.636 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.342 0.210 -1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.426 1.914 -1.892 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.938 2.091 -1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.982 0.427 -0.824 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.162 1.774 0.471 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.768 2.827 0.610 1.00 0.00 H new ATOM 0 HE ARG A 4 6.678 1.234 1.982 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.590 -0.152 0.504 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.562 -1.599 1.518 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.640 -0.637 3.294 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.887 -1.874 3.102 1.00 0.00 H new ATOM 80 N ARG A 5 9.940 -0.877 -3.924 1.00 0.00 N ATOM 81 CA ARG A 5 11.073 -1.395 -4.673 1.00 0.00 C ATOM 82 C ARG A 5 10.707 -1.546 -6.151 1.00 0.00 C ATOM 83 O ARG A 5 11.565 -1.415 -7.023 1.00 0.00 O ATOM 84 CB ARG A 5 11.523 -2.750 -4.125 1.00 0.00 C ATOM 85 CG ARG A 5 12.020 -2.621 -2.684 1.00 0.00 C ATOM 86 CD ARG A 5 13.461 -3.116 -2.554 1.00 0.00 C ATOM 87 NE ARG A 5 13.829 -3.236 -1.125 1.00 0.00 N ATOM 88 CZ ARG A 5 13.348 -4.177 -0.302 1.00 0.00 C ATOM 89 NH1 ARG A 5 12.477 -5.086 -0.760 1.00 0.00 N ATOM 90 NH2 ARG A 5 13.738 -4.208 0.980 1.00 0.00 N ATOM 0 H ARG A 5 9.559 -1.519 -3.229 1.00 0.00 H new ATOM 0 HA ARG A 5 11.893 -0.684 -4.569 1.00 0.00 H new ATOM 0 HB2 ARG A 5 10.694 -3.456 -4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 5 12.317 -3.154 -4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 5 11.959 -1.580 -2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 5 11.373 -3.195 -2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 5 13.568 -4.082 -3.048 1.00 0.00 H new ATOM 0 HD3 ARG A 5 14.138 -2.425 -3.055 1.00 0.00 H new ATOM 0 HE ARG A 5 14.490 -2.560 -0.743 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.180 -5.062 -1.736 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.111 -5.803 -0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.401 -3.515 1.328 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.372 -4.924 1.607 1.00 0.00 H new ATOM 104 N ILE A 6 9.433 -1.821 -6.388 1.00 0.00 N ATOM 105 CA ILE A 6 8.943 -1.991 -7.745 1.00 0.00 C ATOM 106 C ILE A 6 8.623 -0.620 -8.344 1.00 0.00 C ATOM 107 O ILE A 6 8.956 -0.349 -9.496 1.00 0.00 O ATOM 108 CB ILE A 6 7.762 -2.964 -7.771 1.00 0.00 C ATOM 109 CG1 ILE A 6 8.116 -4.275 -7.065 1.00 0.00 C ATOM 110 CG2 ILE A 6 7.275 -3.197 -9.202 1.00 0.00 C ATOM 111 CD1 ILE A 6 8.240 -5.422 -8.069 1.00 0.00 C ATOM 0 H ILE A 6 8.725 -1.930 -5.662 1.00 0.00 H new ATOM 0 HA ILE A 6 9.712 -2.442 -8.373 1.00 0.00 H new ATOM 0 HB ILE A 6 6.936 -2.514 -7.219 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.054 -4.158 -6.523 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.350 -4.514 -6.328 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.435 -3.892 -9.192 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.957 -2.250 -9.637 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.086 -3.616 -9.799 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.492 -6.342 -7.541 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.293 -5.552 -8.592 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.024 -5.191 -8.790 1.00 0.00 H new ATOM 123 N ILE A 7 7.981 0.209 -7.533 1.00 0.00 N ATOM 124 CA ILE A 7 7.613 1.545 -7.968 1.00 0.00 C ATOM 125 C ILE A 7 8.874 2.310 -8.376 1.00 0.00 C ATOM 126 O ILE A 7 8.962 2.818 -9.492 1.00 0.00 O ATOM 127 CB ILE A 7 6.787 2.251 -6.891 1.00 0.00 C ATOM 128 CG1 ILE A 7 5.559 1.421 -6.510 1.00 0.00 C ATOM 129 CG2 ILE A 7 6.409 3.667 -7.329 1.00 0.00 C ATOM 130 CD1 ILE A 7 4.415 2.321 -6.038 1.00 0.00 C ATOM 0 H ILE A 7 7.707 -0.019 -6.577 1.00 0.00 H new ATOM 0 HA ILE A 7 6.971 1.495 -8.848 1.00 0.00 H new ATOM 0 HB ILE A 7 7.402 2.345 -5.996 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.233 0.832 -7.367 1.00 0.00 H new ATOM 0 HG13 ILE A 7 5.822 0.717 -5.721 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.822 4.146 -6.545 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.315 4.246 -7.510 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.820 3.620 -8.245 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.554 1.707 -5.773 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.736 2.891 -5.166 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.138 3.008 -6.838 1.00 0.00 H new ATOM 142 N ARG A 8 9.818 2.368 -7.448 1.00 0.00 N ATOM 143 CA ARG A 8 11.070 3.062 -7.697 1.00 0.00 C ATOM 144 C ARG A 8 11.918 2.283 -8.704 1.00 0.00 C ATOM 145 O ARG A 8 12.807 2.846 -9.340 1.00 0.00 O ATOM 146 CB ARG A 8 11.866 3.243 -6.403 1.00 0.00 C ATOM 147 CG ARG A 8 12.647 1.973 -6.057 1.00 0.00 C ATOM 148 CD ARG A 8 14.119 2.292 -5.787 1.00 0.00 C ATOM 149 NE ARG A 8 14.233 3.230 -4.648 1.00 0.00 N ATOM 150 CZ ARG A 8 14.227 2.854 -3.362 1.00 0.00 C ATOM 151 NH1 ARG A 8 14.113 1.557 -3.043 1.00 0.00 N ATOM 152 NH2 ARG A 8 14.335 3.774 -2.394 1.00 0.00 N ATOM 0 H ARG A 8 9.741 1.946 -6.523 1.00 0.00 H new ATOM 0 HA ARG A 8 10.829 4.045 -8.103 1.00 0.00 H new ATOM 0 HB2 ARG A 8 12.556 4.080 -6.510 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.188 3.491 -5.586 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.207 1.499 -5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.570 1.259 -6.877 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.664 1.374 -5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.574 2.729 -6.676 1.00 0.00 H new ATOM 0 HE ARG A 8 14.322 4.225 -4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.031 0.856 -3.779 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.108 1.271 -2.064 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.422 4.761 -2.636 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.330 3.487 -1.415 1.00 0.00 H new ATOM 166 N LYS A 9 11.613 0.998 -8.818 1.00 0.00 N ATOM 167 CA LYS A 9 12.336 0.136 -9.738 1.00 0.00 C ATOM 168 C LYS A 9 12.320 0.760 -11.135 1.00 0.00 C ATOM 169 O LYS A 9 13.368 1.112 -11.673 1.00 0.00 O ATOM 170 CB LYS A 9 11.774 -1.286 -9.693 1.00 0.00 C ATOM 171 CG LYS A 9 12.761 -2.245 -9.025 1.00 0.00 C ATOM 172 CD LYS A 9 13.699 -2.873 -10.058 1.00 0.00 C ATOM 173 CE LYS A 9 14.685 -3.835 -9.391 1.00 0.00 C ATOM 174 NZ LYS A 9 15.937 -3.919 -10.174 1.00 0.00 N ATOM 0 H LYS A 9 10.875 0.533 -8.289 1.00 0.00 H new ATOM 0 HA LYS A 9 13.381 0.051 -9.439 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.831 -1.291 -9.147 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.558 -1.628 -10.705 1.00 0.00 H new ATOM 0 HG2 LYS A 9 13.345 -1.709 -8.277 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.214 -3.029 -8.501 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.115 -3.407 -10.807 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.247 -2.089 -10.580 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.904 -3.496 -8.379 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.236 -4.824 -9.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.595 -4.576 -9.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.725 -4.264 -11.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.373 -2.977 -10.234 1.00 0.00 H new ATOM 188 N GLY A 10 11.118 0.877 -11.681 1.00 0.00 N ATOM 189 CA GLY A 10 10.952 1.452 -13.005 1.00 0.00 C ATOM 190 C GLY A 10 11.728 2.765 -13.135 1.00 0.00 C ATOM 191 O GLY A 10 12.183 3.116 -14.222 1.00 0.00 O ATOM 0 H GLY A 10 10.251 0.584 -11.231 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.299 0.745 -13.758 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.894 1.630 -13.198 1.00 0.00 H new ATOM 195 N ILE A 11 11.853 3.454 -12.010 1.00 0.00 N ATOM 196 CA ILE A 11 12.566 4.720 -11.984 1.00 0.00 C ATOM 197 C ILE A 11 14.066 4.453 -11.849 1.00 0.00 C ATOM 198 O ILE A 11 14.839 4.759 -12.757 1.00 0.00 O ATOM 199 CB ILE A 11 12.003 5.629 -10.889 1.00 0.00 C ATOM 200 CG1 ILE A 11 10.492 5.438 -10.742 1.00 0.00 C ATOM 201 CG2 ILE A 11 12.373 7.091 -11.147 1.00 0.00 C ATOM 202 CD1 ILE A 11 9.888 6.519 -9.843 1.00 0.00 C ATOM 0 H ILE A 11 11.473 3.160 -11.110 1.00 0.00 H new ATOM 0 HA ILE A 11 12.420 5.258 -12.920 1.00 0.00 H new ATOM 0 HB ILE A 11 12.458 5.344 -9.940 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.020 5.471 -11.724 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.285 4.454 -10.322 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.961 7.716 -10.355 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.458 7.194 -11.163 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.964 7.406 -12.107 1.00 0.00 H new ATOM 0 HD11 ILE A 11 8.813 6.360 -9.755 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.345 6.467 -8.855 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.075 7.501 -10.278 1.00 0.00 H new ATOM 214 N HIS A 12 14.435 3.886 -10.710 1.00 0.00 N ATOM 215 CA HIS A 12 15.829 3.574 -10.445 1.00 0.00 C ATOM 216 C HIS A 12 16.727 4.519 -11.246 1.00 0.00 C ATOM 217 O HIS A 12 17.350 4.109 -12.225 1.00 0.00 O ATOM 218 CB HIS A 12 16.119 2.099 -10.728 1.00 0.00 C ATOM 219 CG HIS A 12 16.158 1.233 -9.492 1.00 0.00 C ATOM 220 ND1 HIS A 12 17.188 0.347 -9.228 1.00 0.00 N ATOM 221 CD2 HIS A 12 15.283 1.126 -8.450 1.00 0.00 C ATOM 222 CE1 HIS A 12 16.935 -0.260 -8.078 1.00 0.00 C ATOM 223 NE2 HIS A 12 15.753 0.224 -7.598 1.00 0.00 N ATOM 0 H HIS A 12 13.792 3.634 -9.959 1.00 0.00 H new ATOM 0 HA HIS A 12 16.046 3.730 -9.388 1.00 0.00 H new ATOM 0 HB2 HIS A 12 15.357 1.713 -11.406 1.00 0.00 H new ATOM 0 HB3 HIS A 12 17.075 2.020 -11.245 1.00 0.00 H new ATOM 0 HD1 HIS A 12 18.004 0.188 -9.819 1.00 0.00 H new ATOM 0 HD2 HIS A 12 14.364 1.682 -8.338 1.00 0.00 H new ATOM 0 HE1 HIS A 12 17.555 -1.006 -7.604 1.00 0.00 H new ATOM 232 N ILE A 13 16.765 5.767 -10.802 1.00 0.00 N ATOM 233 CA ILE A 13 17.576 6.773 -11.465 1.00 0.00 C ATOM 234 C ILE A 13 18.621 7.308 -10.483 1.00 0.00 C ATOM 235 O ILE A 13 19.807 7.367 -10.804 1.00 0.00 O ATOM 236 CB ILE A 13 16.689 7.862 -12.072 1.00 0.00 C ATOM 237 CG1 ILE A 13 15.229 7.676 -11.653 1.00 0.00 C ATOM 238 CG2 ILE A 13 16.847 7.912 -13.593 1.00 0.00 C ATOM 239 CD1 ILE A 13 14.381 8.879 -12.072 1.00 0.00 C ATOM 0 H ILE A 13 16.247 6.104 -9.991 1.00 0.00 H new ATOM 0 HA ILE A 13 18.119 6.333 -12.302 1.00 0.00 H new ATOM 0 HB ILE A 13 17.015 8.826 -11.682 1.00 0.00 H new ATOM 0 HG12 ILE A 13 14.829 6.769 -12.107 1.00 0.00 H new ATOM 0 HG13 ILE A 13 15.171 7.544 -10.573 1.00 0.00 H new ATOM 0 HG21 ILE A 13 16.206 8.694 -14.000 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.886 8.127 -13.844 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.562 6.951 -14.020 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.348 8.721 -11.762 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.769 9.780 -11.597 1.00 0.00 H new ATOM 0 HD13 ILE A 13 14.422 8.993 -13.155 1.00 0.00 H new ATOM 251 N ILE A 14 18.142 7.685 -9.306 1.00 0.00 N ATOM 252 CA ILE A 14 19.020 8.213 -8.276 1.00 0.00 C ATOM 253 C ILE A 14 20.190 7.250 -8.065 1.00 0.00 C ATOM 254 O ILE A 14 21.255 7.653 -7.601 1.00 0.00 O ATOM 255 CB ILE A 14 18.230 8.509 -6.999 1.00 0.00 C ATOM 256 CG1 ILE A 14 17.082 9.482 -7.278 1.00 0.00 C ATOM 257 CG2 ILE A 14 19.152 9.014 -5.888 1.00 0.00 C ATOM 258 CD1 ILE A 14 17.480 10.915 -6.920 1.00 0.00 C ATOM 0 H ILE A 14 17.158 7.635 -9.043 1.00 0.00 H new ATOM 0 HA ILE A 14 19.444 9.167 -8.590 1.00 0.00 H new ATOM 0 HB ILE A 14 17.785 7.577 -6.649 1.00 0.00 H new ATOM 0 HG12 ILE A 14 16.804 9.430 -8.331 1.00 0.00 H new ATOM 0 HG13 ILE A 14 16.204 9.190 -6.702 1.00 0.00 H new ATOM 0 HG21 ILE A 14 18.565 9.217 -4.992 1.00 0.00 H new ATOM 0 HG22 ILE A 14 19.903 8.256 -5.666 1.00 0.00 H new ATOM 0 HG23 ILE A 14 19.646 9.930 -6.213 1.00 0.00 H new ATOM 0 HD11 ILE A 14 16.647 11.587 -7.128 1.00 0.00 H new ATOM 0 HD12 ILE A 14 17.734 10.968 -5.861 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.343 11.213 -7.516 1.00 0.00 H new ATOM 270 N LYS A 15 19.952 5.995 -8.417 1.00 0.00 N ATOM 271 CA LYS A 15 20.972 4.971 -8.272 1.00 0.00 C ATOM 272 C LYS A 15 21.977 5.092 -9.420 1.00 0.00 C ATOM 273 O LYS A 15 23.135 4.702 -9.280 1.00 0.00 O ATOM 274 CB LYS A 15 20.330 3.586 -8.160 1.00 0.00 C ATOM 275 CG LYS A 15 19.709 3.380 -6.777 1.00 0.00 C ATOM 276 CD LYS A 15 19.838 1.922 -6.331 1.00 0.00 C ATOM 277 CE LYS A 15 19.298 1.734 -4.911 1.00 0.00 C ATOM 278 NZ LYS A 15 20.328 2.097 -3.913 1.00 0.00 N ATOM 0 H LYS A 15 19.067 5.664 -8.802 1.00 0.00 H new ATOM 0 HA LYS A 15 21.527 5.115 -7.345 1.00 0.00 H new ATOM 0 HB2 LYS A 15 19.564 3.473 -8.927 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.081 2.817 -8.344 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.200 4.030 -6.053 1.00 0.00 H new ATOM 0 HG3 LYS A 15 18.657 3.665 -6.800 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.292 1.277 -7.020 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.884 1.617 -6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.411 2.351 -4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 15 18.992 0.698 -4.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 19.945 1.964 -2.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.163 1.490 -4.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.600 3.092 -4.042 1.00 0.00 H new ATOM 292 N LYS A 16 21.496 5.634 -10.529 1.00 0.00 N ATOM 293 CA LYS A 16 22.337 5.812 -11.701 1.00 0.00 C ATOM 294 C LYS A 16 22.959 7.210 -11.670 1.00 0.00 C ATOM 295 O LYS A 16 23.211 7.804 -12.717 1.00 0.00 O ATOM 296 CB LYS A 16 21.547 5.519 -12.978 1.00 0.00 C ATOM 297 CG LYS A 16 20.479 4.452 -12.729 1.00 0.00 C ATOM 298 CD LYS A 16 19.417 4.471 -13.830 1.00 0.00 C ATOM 299 CE LYS A 16 18.840 3.072 -14.059 1.00 0.00 C ATOM 300 NZ LYS A 16 19.554 2.391 -15.162 1.00 0.00 N ATOM 0 H LYS A 16 20.535 5.956 -10.641 1.00 0.00 H new ATOM 0 HA LYS A 16 23.159 5.096 -11.691 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.075 6.434 -13.336 1.00 0.00 H new ATOM 0 HB3 LYS A 16 22.226 5.183 -13.761 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.946 3.468 -12.686 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.008 4.623 -11.761 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.616 5.158 -13.556 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.855 4.844 -14.756 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.924 2.483 -13.145 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.778 3.144 -14.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.150 1.443 -15.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.452 2.945 -16.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 20.562 2.305 -14.922 1.00 0.00 H new ATOM 314 N TYR A 17 23.188 7.694 -10.458 1.00 0.00 N ATOM 315 CA TYR A 17 23.776 9.010 -10.277 1.00 0.00 C ATOM 316 C TYR A 17 25.001 8.943 -9.363 1.00 0.00 C ATOM 317 O TYR A 17 25.004 8.209 -8.375 1.00 0.00 O ATOM 318 CB TYR A 17 22.699 9.864 -9.604 1.00 0.00 C ATOM 319 CG TYR A 17 21.896 10.731 -10.575 1.00 0.00 C ATOM 320 CD1 TYR A 17 21.264 10.152 -11.657 1.00 0.00 C ATOM 321 CD2 TYR A 17 21.803 12.092 -10.370 1.00 0.00 C ATOM 322 CE1 TYR A 17 20.508 10.968 -12.571 1.00 0.00 C ATOM 323 CE2 TYR A 17 21.047 12.909 -11.284 1.00 0.00 C ATOM 324 CZ TYR A 17 20.437 12.306 -12.340 1.00 0.00 C ATOM 325 OH TYR A 17 19.722 13.077 -13.203 1.00 0.00 O ATOM 0 H TYR A 17 22.977 7.198 -9.592 1.00 0.00 H new ATOM 0 HA TYR A 17 24.099 9.421 -11.234 1.00 0.00 H new ATOM 0 HB2 TYR A 17 22.014 9.209 -9.066 1.00 0.00 H new ATOM 0 HB3 TYR A 17 23.171 10.509 -8.863 1.00 0.00 H new ATOM 0 HD1 TYR A 17 21.337 9.087 -11.818 1.00 0.00 H new ATOM 0 HD2 TYR A 17 22.297 12.545 -9.524 1.00 0.00 H new ATOM 0 HE1 TYR A 17 20.008 10.527 -13.421 1.00 0.00 H new ATOM 0 HE2 TYR A 17 20.966 13.976 -11.135 1.00 0.00 H new ATOM 0 HH TYR A 17 19.758 14.012 -12.913 1.00 0.00 H new ATOM 335 N GLY A 18 26.013 9.718 -9.724 1.00 0.00 N ATOM 336 CA GLY A 18 27.241 9.756 -8.949 1.00 0.00 C ATOM 337 C GLY A 18 28.063 11.002 -9.284 1.00 0.00 C ATOM 338 O GLY A 18 27.540 11.962 -9.848 1.00 0.00 O ATOM 0 H GLY A 18 26.007 10.325 -10.544 1.00 0.00 H new ATOM 0 HA2 GLY A 18 27.004 9.748 -7.885 1.00 0.00 H new ATOM 0 HA3 GLY A 18 27.831 8.862 -9.151 1.00 0.00 H new TER 342 GLY A 18