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+ 148:sc= -0.0321 (180deg=-0.668) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.221 K(o=-0.22,f=-1.3!) USER MOD Single : A 9 LYS NZ :NH3+ 159:sc= -0.724 (180deg=-1.27) USER MOD Single : A 12 HIS : no HE2:sc= -5.51! K(o=-5.5!,f=-3.3) 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 3.525 -0.391 -0.963 1.00 0.00 C ATOM 4 O LYS A 1 3.855 -1.575 -0.918 1.00 0.00 O ATOM 5 CB LYS A 1 1.927 1.346 -1.959 1.00 0.00 C ATOM 6 CG LYS A 1 0.567 1.454 -2.651 1.00 0.00 C ATOM 7 CD LYS A 1 0.312 2.881 -3.140 1.00 0.00 C ATOM 8 CE LYS A 1 -0.971 2.956 -3.969 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.016 3.710 -3.240 1.00 0.00 N ATOM 0 H1 LYS A 1 0.581 0.725 -0.042 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.891 -0.934 0.144 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.967 0.209 0.791 1.00 0.00 H new ATOM 0 HA LYS A 1 1.669 -0.744 -1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.039 2.157 -1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.723 1.460 -2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.528 0.765 -3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.221 1.156 -1.960 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.237 3.554 -2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.157 3.220 -3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.766 3.439 -4.925 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.328 1.950 -4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.880 3.751 -3.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.223 3.233 -2.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.679 4.676 -3.051 1.00 0.00 H new ATOM 23 N ASN A 2 4.354 0.626 -0.780 1.00 0.00 N ATOM 24 CA ASN A 2 5.763 0.403 -0.504 1.00 0.00 C ATOM 25 C ASN A 2 6.064 0.807 0.941 1.00 0.00 C ATOM 26 O ASN A 2 6.934 0.221 1.584 1.00 0.00 O ATOM 27 CB ASN A 2 6.645 1.248 -1.425 1.00 0.00 C ATOM 28 CG ASN A 2 7.754 0.400 -2.052 1.00 0.00 C ATOM 29 OD1 ASN A 2 7.585 -0.774 -2.339 1.00 0.00 O ATOM 30 ND2 ASN A 2 8.893 1.057 -2.246 1.00 0.00 N ATOM 0 H ASN A 2 4.077 1.607 -0.817 1.00 0.00 H new ATOM 0 HA ASN A 2 5.977 -0.653 -0.670 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.035 1.693 -2.211 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.086 2.069 -0.860 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.694 0.579 -2.658 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.966 2.040 -1.983 1.00 0.00 H new ATOM 37 N LEU A 3 5.329 1.805 1.409 1.00 0.00 N ATOM 38 CA LEU A 3 5.507 2.294 2.765 1.00 0.00 C ATOM 39 C LEU A 3 4.796 1.352 3.739 1.00 0.00 C ATOM 40 O LEU A 3 4.557 1.710 4.892 1.00 0.00 O ATOM 41 CB LEU A 3 5.051 3.750 2.874 1.00 0.00 C ATOM 42 CG LEU A 3 5.932 4.784 2.171 1.00 0.00 C ATOM 43 CD1 LEU A 3 7.275 4.938 2.887 1.00 0.00 C ATOM 44 CD2 LEU A 3 6.109 4.438 0.691 1.00 0.00 C ATOM 0 H LEU A 3 4.609 2.288 0.873 1.00 0.00 H new ATOM 0 HA LEU A 3 6.563 2.294 3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.042 3.825 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.990 4.012 3.930 1.00 0.00 H new ATOM 0 HG LEU A 3 5.429 5.750 2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.882 5.679 2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.105 5.264 3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.796 3.981 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.739 5.189 0.215 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.579 3.459 0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.135 4.419 0.203 1.00 0.00 H new ATOM 56 N ARG A 4 4.479 0.166 3.241 1.00 0.00 N ATOM 57 CA ARG A 4 3.800 -0.829 4.053 1.00 0.00 C ATOM 58 C ARG A 4 4.489 -0.965 5.412 1.00 0.00 C ATOM 59 O ARG A 4 3.828 -0.957 6.450 1.00 0.00 O ATOM 60 CB ARG A 4 3.788 -2.192 3.357 1.00 0.00 C ATOM 61 CG ARG A 4 3.231 -2.078 1.937 1.00 0.00 C ATOM 62 CD ARG A 4 3.066 -3.459 1.299 1.00 0.00 C ATOM 63 NE ARG A 4 1.669 -3.645 0.848 1.00 0.00 N ATOM 64 CZ ARG A 4 1.290 -4.545 -0.069 1.00 0.00 C ATOM 65 NH1 ARG A 4 2.200 -5.348 -0.637 1.00 0.00 N ATOM 66 NH2 ARG A 4 -0.001 -4.644 -0.417 1.00 0.00 N ATOM 0 H ARG A 4 4.680 -0.128 2.285 1.00 0.00 H new ATOM 0 HA ARG A 4 2.772 -0.496 4.195 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.800 -2.596 3.323 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.184 -2.893 3.933 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.268 -1.567 1.960 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.900 -1.470 1.328 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.746 -3.562 0.454 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.331 -4.235 2.018 1.00 0.00 H new ATOM 0 HE ARG A 4 0.950 -3.051 1.261 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.182 -5.274 -0.371 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.911 -6.033 -1.335 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.694 -4.034 0.016 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.290 -5.329 -1.115 1.00 0.00 H new ATOM 80 N ARG A 5 5.807 -1.085 5.363 1.00 0.00 N ATOM 81 CA ARG A 5 6.592 -1.221 6.578 1.00 0.00 C ATOM 82 C ARG A 5 6.491 0.051 7.421 1.00 0.00 C ATOM 83 O ARG A 5 6.565 -0.005 8.648 1.00 0.00 O ATOM 84 CB ARG A 5 8.063 -1.495 6.255 1.00 0.00 C ATOM 85 CG ARG A 5 8.234 -2.869 5.604 1.00 0.00 C ATOM 86 CD ARG A 5 9.317 -3.682 6.316 1.00 0.00 C ATOM 87 NE ARG A 5 10.195 -4.337 5.321 1.00 0.00 N ATOM 88 CZ ARG A 5 11.248 -3.744 4.742 1.00 0.00 C ATOM 89 NH1 ARG A 5 11.560 -2.479 5.055 1.00 0.00 N ATOM 90 NH2 ARG A 5 11.988 -4.416 3.849 1.00 0.00 N ATOM 0 H ARG A 5 6.352 -1.091 4.501 1.00 0.00 H new ATOM 0 HA ARG A 5 6.191 -2.065 7.139 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.442 -0.722 5.587 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.655 -1.445 7.169 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.288 -3.410 5.635 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.497 -2.747 4.553 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.907 -3.031 6.961 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.856 -4.433 6.957 1.00 0.00 H new ATOM 0 HE ARG A 5 9.985 -5.300 5.059 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.996 -1.968 5.734 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.361 -2.027 4.614 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.750 -5.379 3.610 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.790 -3.965 3.408 1.00 0.00 H new ATOM 104 N ILE A 6 6.323 1.169 6.730 1.00 0.00 N ATOM 105 CA ILE A 6 6.210 2.453 7.400 1.00 0.00 C ATOM 106 C ILE A 6 4.762 2.666 7.846 1.00 0.00 C ATOM 107 O ILE A 6 4.513 3.112 8.966 1.00 0.00 O ATOM 108 CB ILE A 6 6.749 3.573 6.507 1.00 0.00 C ATOM 109 CG1 ILE A 6 8.160 3.248 6.012 1.00 0.00 C ATOM 110 CG2 ILE A 6 6.690 4.923 7.224 1.00 0.00 C ATOM 111 CD1 ILE A 6 9.196 4.163 6.667 1.00 0.00 C ATOM 0 H ILE A 6 6.262 1.212 5.713 1.00 0.00 H new ATOM 0 HA ILE A 6 6.826 2.468 8.299 1.00 0.00 H new ATOM 0 HB ILE A 6 6.108 3.647 5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.396 2.207 6.235 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.204 3.360 4.929 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.079 5.701 6.567 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.657 5.151 7.485 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.292 4.880 8.131 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.190 3.910 6.297 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.971 5.201 6.422 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.167 4.030 7.749 1.00 0.00 H new ATOM 123 N ILE A 7 3.846 2.337 6.948 1.00 0.00 N ATOM 124 CA ILE A 7 2.429 2.486 7.236 1.00 0.00 C ATOM 125 C ILE A 7 2.074 1.657 8.472 1.00 0.00 C ATOM 126 O ILE A 7 1.523 2.182 9.438 1.00 0.00 O ATOM 127 CB ILE A 7 1.593 2.140 6.002 1.00 0.00 C ATOM 128 CG1 ILE A 7 2.015 2.985 4.798 1.00 0.00 C ATOM 129 CG2 ILE A 7 0.098 2.272 6.298 1.00 0.00 C ATOM 130 CD1 ILE A 7 0.846 3.189 3.833 1.00 0.00 C ATOM 0 H ILE A 7 4.057 1.968 6.021 1.00 0.00 H new ATOM 0 HA ILE A 7 2.195 3.524 7.471 1.00 0.00 H new ATOM 0 HB ILE A 7 1.780 1.097 5.745 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.382 3.953 5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.839 2.497 4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.473 2.021 5.404 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.174 1.593 7.106 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.125 3.297 6.595 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.174 3.793 2.987 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.497 2.221 3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.033 3.699 4.349 1.00 0.00 H new ATOM 142 N ARG A 8 2.403 0.376 8.400 1.00 0.00 N ATOM 143 CA ARG A 8 2.125 -0.531 9.501 1.00 0.00 C ATOM 144 C ARG A 8 3.037 -0.217 10.689 1.00 0.00 C ATOM 145 O ARG A 8 2.722 -0.566 11.826 1.00 0.00 O ATOM 146 CB ARG A 8 2.330 -1.987 9.080 1.00 0.00 C ATOM 147 CG ARG A 8 3.811 -2.368 9.124 1.00 0.00 C ATOM 148 CD ARG A 8 4.008 -3.728 9.796 1.00 0.00 C ATOM 149 NE ARG A 8 5.210 -4.395 9.247 1.00 0.00 N ATOM 150 CZ ARG A 8 5.347 -4.757 7.964 1.00 0.00 C ATOM 151 NH1 ARG A 8 4.358 -4.520 7.091 1.00 0.00 N ATOM 152 NH2 ARG A 8 6.473 -5.358 7.554 1.00 0.00 N ATOM 0 H ARG A 8 2.860 -0.056 7.596 1.00 0.00 H new ATOM 0 HA ARG A 8 1.083 -0.392 9.791 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.762 -2.643 9.740 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.943 -2.136 8.072 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.213 -2.397 8.111 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.370 -1.606 9.667 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.114 -3.599 10.873 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.130 -4.353 9.635 1.00 0.00 H new ATOM 0 HE ARG A 8 5.982 -4.591 9.885 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.501 -4.064 7.403 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.463 -4.796 6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.225 -5.540 8.219 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.578 -5.634 6.578 1.00 0.00 H new ATOM 166 N LYS A 9 4.148 0.436 10.385 1.00 0.00 N ATOM 167 CA LYS A 9 5.108 0.800 11.414 1.00 0.00 C ATOM 168 C LYS A 9 4.389 1.560 12.530 1.00 0.00 C ATOM 169 O LYS A 9 4.339 1.097 13.669 1.00 0.00 O ATOM 170 CB LYS A 9 6.281 1.570 10.804 1.00 0.00 C ATOM 171 CG LYS A 9 7.553 0.719 10.802 1.00 0.00 C ATOM 172 CD LYS A 9 8.364 0.943 12.080 1.00 0.00 C ATOM 173 CE LYS A 9 9.369 2.083 11.899 1.00 0.00 C ATOM 174 NZ LYS A 9 8.670 3.386 11.847 1.00 0.00 N ATOM 0 H LYS A 9 4.406 0.723 9.441 1.00 0.00 H new ATOM 0 HA LYS A 9 5.542 -0.093 11.863 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.035 1.866 9.784 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.453 2.486 11.369 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.290 -0.335 10.714 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.161 0.969 9.933 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.691 1.174 12.906 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.892 0.027 12.345 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.084 2.080 12.722 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.938 1.932 10.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.338 4.148 12.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.291 3.539 10.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.889 3.389 12.534 1.00 0.00 H new ATOM 188 N GLY A 10 3.850 2.714 12.165 1.00 0.00 N ATOM 189 CA GLY A 10 3.135 3.542 13.122 1.00 0.00 C ATOM 190 C GLY A 10 2.129 2.712 13.922 1.00 0.00 C ATOM 191 O GLY A 10 1.845 3.020 15.078 1.00 0.00 O ATOM 0 H GLY A 10 3.894 3.095 11.220 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.845 4.014 13.802 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.615 4.344 12.598 1.00 0.00 H new ATOM 195 N ILE A 11 1.617 1.676 13.274 1.00 0.00 N ATOM 196 CA ILE A 11 0.649 0.799 13.910 1.00 0.00 C ATOM 197 C ILE A 11 1.387 -0.244 14.751 1.00 0.00 C ATOM 198 O ILE A 11 1.262 -0.262 15.974 1.00 0.00 O ATOM 199 CB ILE A 11 -0.293 0.195 12.867 1.00 0.00 C ATOM 200 CG1 ILE A 11 -0.574 1.190 11.739 1.00 0.00 C ATOM 201 CG2 ILE A 11 -1.581 -0.311 13.519 1.00 0.00 C ATOM 202 CD1 ILE A 11 -1.712 0.697 10.844 1.00 0.00 C ATOM 0 H ILE A 11 1.855 1.424 12.315 1.00 0.00 H new ATOM 0 HA ILE A 11 0.012 1.364 14.591 1.00 0.00 H new ATOM 0 HB ILE A 11 0.202 -0.667 12.419 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.833 2.161 12.162 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.327 1.333 11.142 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.233 -0.735 12.755 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.339 -1.077 14.256 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.090 0.518 14.011 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.891 1.423 10.051 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.439 -0.262 10.404 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.618 0.579 11.439 1.00 0.00 H new ATOM 214 N HIS A 12 2.139 -1.089 14.061 1.00 0.00 N ATOM 215 CA HIS A 12 2.897 -2.133 14.728 1.00 0.00 C ATOM 216 C HIS A 12 2.223 -2.489 16.055 1.00 0.00 C ATOM 217 O HIS A 12 2.724 -2.140 17.123 1.00 0.00 O ATOM 218 CB HIS A 12 4.360 -1.719 14.899 1.00 0.00 C ATOM 219 CG HIS A 12 5.290 -2.311 13.868 1.00 0.00 C ATOM 220 ND1 HIS A 12 6.469 -2.954 14.204 1.00 0.00 N ATOM 221 CD2 HIS A 12 5.203 -2.352 12.508 1.00 0.00 C ATOM 222 CE1 HIS A 12 7.057 -3.359 13.088 1.00 0.00 C ATOM 223 NE2 HIS A 12 6.272 -2.984 12.038 1.00 0.00 N ATOM 0 H HIS A 12 2.239 -1.072 13.046 1.00 0.00 H new ATOM 0 HA HIS A 12 2.904 -3.032 14.111 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.427 -0.632 14.852 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.698 -2.017 15.892 1.00 0.00 H new ATOM 0 HD1 HIS A 12 6.825 -3.092 15.150 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.401 -1.940 11.914 1.00 0.00 H new ATOM 0 HE1 HIS A 12 7.994 -3.893 13.022 1.00 0.00 H new ATOM 232 N ILE A 13 1.096 -3.178 15.944 1.00 0.00 N ATOM 233 CA ILE A 13 0.348 -3.584 17.121 1.00 0.00 C ATOM 234 C ILE A 13 0.263 -5.111 17.165 1.00 0.00 C ATOM 235 O ILE A 13 0.561 -5.724 18.189 1.00 0.00 O ATOM 236 CB ILE A 13 -1.015 -2.891 17.155 1.00 0.00 C ATOM 237 CG1 ILE A 13 -1.270 -2.117 15.860 1.00 0.00 C ATOM 238 CG2 ILE A 13 -1.147 -1.999 18.391 1.00 0.00 C ATOM 239 CD1 ILE A 13 -2.713 -1.614 15.796 1.00 0.00 C ATOM 0 H ILE A 13 0.683 -3.465 15.056 1.00 0.00 H new ATOM 0 HA ILE A 13 0.863 -3.267 18.028 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.785 -3.659 17.228 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.584 -1.273 15.796 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.067 -2.759 15.003 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.125 -1.518 18.390 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.041 -2.606 19.290 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.368 -1.236 18.374 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.867 -1.067 14.866 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.396 -2.462 15.836 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.906 -0.953 16.641 1.00 0.00 H new ATOM 251 N ILE A 14 -0.144 -5.681 16.041 1.00 0.00 N ATOM 252 CA ILE A 14 -0.272 -7.125 15.937 1.00 0.00 C ATOM 253 C ILE A 14 1.030 -7.782 16.399 1.00 0.00 C ATOM 254 O ILE A 14 1.032 -8.939 16.816 1.00 0.00 O ATOM 255 CB ILE A 14 -0.695 -7.526 14.523 1.00 0.00 C ATOM 256 CG1 ILE A 14 -2.004 -6.840 14.127 1.00 0.00 C ATOM 257 CG2 ILE A 14 -0.781 -9.047 14.386 1.00 0.00 C ATOM 258 CD1 ILE A 14 -3.199 -7.771 14.346 1.00 0.00 C ATOM 0 H ILE A 14 -0.390 -5.169 15.194 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.063 -7.485 16.595 1.00 0.00 H new ATOM 0 HB ILE A 14 0.071 -7.184 13.828 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.134 -5.931 14.714 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.959 -6.540 13.080 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.084 -9.304 13.371 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.194 -9.487 14.597 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.514 -9.435 15.093 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.117 -7.259 14.057 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.077 -8.668 13.739 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.255 -8.050 15.398 1.00 0.00 H new ATOM 270 N LYS A 15 2.107 -7.015 16.309 1.00 0.00 N ATOM 271 CA LYS A 15 3.413 -7.509 16.713 1.00 0.00 C ATOM 272 C LYS A 15 3.522 -7.463 18.238 1.00 0.00 C ATOM 273 O LYS A 15 4.275 -8.232 18.834 1.00 0.00 O ATOM 274 CB LYS A 15 4.522 -6.738 15.993 1.00 0.00 C ATOM 275 CG LYS A 15 4.633 -7.174 14.531 1.00 0.00 C ATOM 276 CD LYS A 15 6.086 -7.128 14.054 1.00 0.00 C ATOM 277 CE LYS A 15 6.754 -8.497 14.197 1.00 0.00 C ATOM 278 NZ LYS A 15 6.400 -9.369 13.056 1.00 0.00 N ATOM 0 H LYS A 15 2.102 -6.056 15.962 1.00 0.00 H new ATOM 0 HA LYS A 15 3.535 -8.551 16.416 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.317 -5.669 16.043 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.473 -6.904 16.499 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.241 -8.185 14.419 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.021 -6.524 13.906 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.120 -6.810 13.012 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.639 -6.387 14.632 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.836 -8.376 14.248 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.441 -8.965 15.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.862 -10.294 13.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.369 -9.499 13.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.720 -8.929 12.170 1.00 0.00 H new ATOM 292 N LYS A 16 2.758 -6.554 18.827 1.00 0.00 N ATOM 293 CA LYS A 16 2.760 -6.397 20.271 1.00 0.00 C ATOM 294 C LYS A 16 1.646 -7.257 20.874 1.00 0.00 C ATOM 295 O LYS A 16 1.077 -6.906 21.906 1.00 0.00 O ATOM 296 CB LYS A 16 2.668 -4.918 20.650 1.00 0.00 C ATOM 297 CG LYS A 16 3.352 -4.040 19.601 1.00 0.00 C ATOM 298 CD LYS A 16 2.897 -2.584 19.723 1.00 0.00 C ATOM 299 CE LYS A 16 4.010 -1.624 19.300 1.00 0.00 C ATOM 300 NZ LYS A 16 4.821 -1.223 20.471 1.00 0.00 N ATOM 0 H LYS A 16 2.134 -5.919 18.330 1.00 0.00 H new ATOM 0 HA LYS A 16 3.701 -6.751 20.691 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.622 -4.628 20.746 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.134 -4.758 21.623 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.434 -4.098 19.722 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.123 -4.414 18.603 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.016 -2.421 19.102 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.604 -2.376 20.752 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.647 -2.102 18.555 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.577 -0.741 18.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.572 -0.571 20.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.213 -0.748 21.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.249 -2.067 20.902 1.00 0.00 H new ATOM 314 N TYR A 17 1.369 -8.365 20.203 1.00 0.00 N ATOM 315 CA TYR A 17 0.334 -9.277 20.659 1.00 0.00 C ATOM 316 C TYR A 17 0.873 -10.705 20.774 1.00 0.00 C ATOM 317 O TYR A 17 1.801 -11.081 20.060 1.00 0.00 O ATOM 318 CB TYR A 17 -0.760 -9.242 19.591 1.00 0.00 C ATOM 319 CG TYR A 17 -1.922 -8.302 19.920 1.00 0.00 C ATOM 320 CD1 TYR A 17 -2.845 -8.658 20.883 1.00 0.00 C ATOM 321 CD2 TYR A 17 -2.046 -7.099 19.256 1.00 0.00 C ATOM 322 CE1 TYR A 17 -3.938 -7.774 21.193 1.00 0.00 C ATOM 323 CE2 TYR A 17 -3.139 -6.215 19.566 1.00 0.00 C ATOM 324 CZ TYR A 17 -4.031 -6.596 20.519 1.00 0.00 C ATOM 325 OH TYR A 17 -5.064 -5.761 20.813 1.00 0.00 O ATOM 0 H TYR A 17 1.843 -8.652 19.347 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.032 -8.981 21.642 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.318 -8.938 18.642 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.150 -10.250 19.452 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.747 -9.599 21.403 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.323 -6.821 18.504 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.668 -8.040 21.944 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.248 -5.271 19.053 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.004 -4.957 20.256 1.00 0.00 H new ATOM 335 N GLY A 18 0.268 -11.461 21.678 1.00 0.00 N ATOM 336 CA GLY A 18 0.675 -12.839 21.895 1.00 0.00 C ATOM 337 C GLY A 18 -0.488 -13.800 21.643 1.00 0.00 C ATOM 338 O GLY A 18 -0.292 -14.892 21.111 1.00 0.00 O ATOM 0 H GLY A 18 -0.501 -11.145 22.269 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.505 -13.085 21.233 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.036 -12.959 22.917 1.00 0.00 H new TER 342 GLY A 18