USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 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 Set 1.1: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 12 HIS : no HE2:sc= -5.06! K(o=-5.1!,f=-2.6) 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 2 ASN : amide:sc= 0.374 X(o=0.37,f=0) 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 2.150 1.428 -1.790 1.00 0.00 C ATOM 4 O LYS A 1 3.238 1.976 -1.953 1.00 0.00 O ATOM 5 CB LYS A 1 1.472 -1.003 -2.232 1.00 0.00 C ATOM 6 CG LYS A 1 2.369 -2.233 -2.379 1.00 0.00 C ATOM 7 CD LYS A 1 1.930 -3.093 -3.566 1.00 0.00 C ATOM 8 CE LYS A 1 2.884 -4.271 -3.772 1.00 0.00 C ATOM 9 NZ LYS A 1 3.944 -3.917 -4.742 1.00 0.00 N ATOM 0 H1 LYS A 1 1.271 -0.969 0.373 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.803 0.611 0.692 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.364 0.358 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 1 3.097 -0.332 -1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.484 -1.308 -1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.339 -0.527 -3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.404 -1.919 -2.516 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.334 -2.824 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.919 -3.464 -3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.899 -2.484 -4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.334 -4.553 -2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.329 -5.137 -4.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.582 -4.728 -4.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.511 -3.670 -5.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.485 -3.104 -4.384 1.00 0.00 H new ATOM 23 N ASN A 2 0.979 1.989 -2.055 1.00 0.00 N ATOM 24 CA ASN A 2 0.900 3.343 -2.578 1.00 0.00 C ATOM 25 C ASN A 2 0.844 4.332 -1.412 1.00 0.00 C ATOM 26 O ASN A 2 -0.096 5.118 -1.304 1.00 0.00 O ATOM 27 CB ASN A 2 -0.362 3.534 -3.421 1.00 0.00 C ATOM 28 CG ASN A 2 -0.148 4.605 -4.493 1.00 0.00 C ATOM 29 OD1 ASN A 2 0.168 4.321 -5.637 1.00 0.00 O ATOM 30 ND2 ASN A 2 -0.336 5.849 -4.061 1.00 0.00 N ATOM 0 H ASN A 2 0.078 1.531 -1.918 1.00 0.00 H new ATOM 0 HA ASN A 2 1.779 3.517 -3.199 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.634 2.590 -3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.194 3.820 -2.777 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.216 6.635 -4.701 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.600 6.017 -3.090 1.00 0.00 H new ATOM 37 N LEU A 3 1.863 4.262 -0.568 1.00 0.00 N ATOM 38 CA LEU A 3 1.942 5.141 0.585 1.00 0.00 C ATOM 39 C LEU A 3 0.597 5.141 1.314 1.00 0.00 C ATOM 40 O LEU A 3 0.296 6.063 2.071 1.00 0.00 O ATOM 41 CB LEU A 3 2.413 6.535 0.165 1.00 0.00 C ATOM 42 CG LEU A 3 3.910 6.681 -0.114 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.718 6.628 1.184 1.00 0.00 C ATOM 44 CD2 LEU A 3 4.383 5.636 -1.127 1.00 0.00 C ATOM 0 H LEU A 3 2.641 3.609 -0.660 1.00 0.00 H new ATOM 0 HA LEU A 3 2.688 4.777 1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.866 6.827 -0.732 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.139 7.241 0.949 1.00 0.00 H new ATOM 0 HG LEU A 3 4.080 7.661 -0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.779 6.734 0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.405 7.439 1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.547 5.673 1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.451 5.762 -1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.197 4.637 -0.733 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.839 5.764 -2.063 1.00 0.00 H new ATOM 56 N ARG A 4 -0.177 4.095 1.061 1.00 0.00 N ATOM 57 CA ARG A 4 -1.483 3.963 1.684 1.00 0.00 C ATOM 58 C ARG A 4 -1.382 4.221 3.189 1.00 0.00 C ATOM 59 O ARG A 4 -2.166 4.990 3.744 1.00 0.00 O ATOM 60 CB ARG A 4 -2.065 2.567 1.452 1.00 0.00 C ATOM 61 CG ARG A 4 -2.056 2.210 -0.036 1.00 0.00 C ATOM 62 CD ARG A 4 -2.784 0.888 -0.287 1.00 0.00 C ATOM 63 NE ARG A 4 -3.954 1.114 -1.164 1.00 0.00 N ATOM 64 CZ ARG A 4 -4.995 0.275 -1.259 1.00 0.00 C ATOM 65 NH1 ARG A 4 -5.017 -0.850 -0.531 1.00 0.00 N ATOM 66 NH2 ARG A 4 -6.014 0.561 -2.081 1.00 0.00 N ATOM 0 H ARG A 4 0.075 3.332 0.433 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.143 4.701 1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.487 1.831 2.010 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.085 2.526 1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.533 3.006 -0.608 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.028 2.136 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.105 0.172 -0.750 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.107 0.456 0.660 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.969 1.961 -1.732 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.242 -1.068 0.095 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.809 -1.489 -0.603 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.998 1.417 -2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.806 -0.078 -2.153 1.00 0.00 H new ATOM 80 N ARG A 5 -0.410 3.565 3.806 1.00 0.00 N ATOM 81 CA ARG A 5 -0.197 3.715 5.236 1.00 0.00 C ATOM 82 C ARG A 5 0.223 5.149 5.562 1.00 0.00 C ATOM 83 O ARG A 5 -0.076 5.656 6.642 1.00 0.00 O ATOM 84 CB ARG A 5 0.879 2.749 5.736 1.00 0.00 C ATOM 85 CG ARG A 5 0.436 1.295 5.559 1.00 0.00 C ATOM 86 CD ARG A 5 0.636 0.500 6.851 1.00 0.00 C ATOM 87 NE ARG A 5 1.218 -0.825 6.545 1.00 0.00 N ATOM 88 CZ ARG A 5 1.745 -1.645 7.465 1.00 0.00 C ATOM 89 NH1 ARG A 5 1.767 -1.280 8.754 1.00 0.00 N ATOM 90 NH2 ARG A 5 2.251 -2.829 7.095 1.00 0.00 N ATOM 0 H ARG A 5 0.239 2.929 3.342 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.137 3.485 5.738 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.807 2.919 5.190 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.087 2.944 6.788 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.614 1.264 5.267 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.005 0.833 4.752 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.293 1.048 7.527 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.318 0.378 7.364 1.00 0.00 H new ATOM 0 HE ARG A 5 1.218 -1.134 5.573 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.383 -0.378 9.035 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.168 -1.904 9.454 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.235 -3.106 6.113 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.652 -3.453 7.795 1.00 0.00 H new ATOM 104 N ILE A 6 0.910 5.762 4.610 1.00 0.00 N ATOM 105 CA ILE A 6 1.374 7.128 4.783 1.00 0.00 C ATOM 106 C ILE A 6 0.245 8.096 4.423 1.00 0.00 C ATOM 107 O ILE A 6 0.008 9.071 5.134 1.00 0.00 O ATOM 108 CB ILE A 6 2.661 7.362 3.988 1.00 0.00 C ATOM 109 CG1 ILE A 6 3.714 6.306 4.328 1.00 0.00 C ATOM 110 CG2 ILE A 6 3.185 8.783 4.199 1.00 0.00 C ATOM 111 CD1 ILE A 6 4.867 6.918 5.127 1.00 0.00 C ATOM 0 H ILE A 6 1.157 5.338 3.716 1.00 0.00 H new ATOM 0 HA ILE A 6 1.632 7.313 5.826 1.00 0.00 H new ATOM 0 HB ILE A 6 2.432 7.258 2.927 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.255 5.502 4.903 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.099 5.862 3.410 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.100 8.923 3.623 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.434 9.501 3.867 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.395 8.940 5.257 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.601 6.146 5.356 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.339 7.705 4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.483 7.339 6.056 1.00 0.00 H new ATOM 123 N ILE A 7 -0.422 7.792 3.319 1.00 0.00 N ATOM 124 CA ILE A 7 -1.521 8.622 2.856 1.00 0.00 C ATOM 125 C ILE A 7 -2.593 8.696 3.946 1.00 0.00 C ATOM 126 O ILE A 7 -2.989 9.785 4.359 1.00 0.00 O ATOM 127 CB ILE A 7 -2.045 8.116 1.511 1.00 0.00 C ATOM 128 CG1 ILE A 7 -0.923 8.056 0.473 1.00 0.00 C ATOM 129 CG2 ILE A 7 -3.227 8.961 1.030 1.00 0.00 C ATOM 130 CD1 ILE A 7 -1.478 8.218 -0.944 1.00 0.00 C ATOM 0 H ILE A 7 -0.222 6.982 2.732 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.179 9.641 2.675 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.411 7.099 1.648 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.194 8.841 0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.397 7.105 0.555 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.580 8.580 0.072 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.034 8.908 1.761 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.910 9.997 0.914 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.660 8.172 -1.663 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.188 7.417 -1.150 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.982 9.181 -1.030 1.00 0.00 H new ATOM 142 N ARG A 8 -3.031 7.524 4.380 1.00 0.00 N ATOM 143 CA ARG A 8 -4.049 7.442 5.414 1.00 0.00 C ATOM 144 C ARG A 8 -3.469 7.862 6.765 1.00 0.00 C ATOM 145 O ARG A 8 -4.209 8.227 7.677 1.00 0.00 O ATOM 146 CB ARG A 8 -4.608 6.022 5.525 1.00 0.00 C ATOM 147 CG ARG A 8 -3.716 5.150 6.411 1.00 0.00 C ATOM 148 CD ARG A 8 -4.551 4.347 7.409 1.00 0.00 C ATOM 149 NE ARG A 8 -5.594 5.211 8.007 1.00 0.00 N ATOM 150 CZ ARG A 8 -6.889 5.172 7.663 1.00 0.00 C ATOM 151 NH1 ARG A 8 -7.308 4.313 6.724 1.00 0.00 N ATOM 152 NH2 ARG A 8 -7.765 5.993 8.258 1.00 0.00 N ATOM 0 H ARG A 8 -2.700 6.623 4.035 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.858 8.118 5.137 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.616 6.055 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.685 5.579 4.532 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.133 4.470 5.789 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.006 5.778 6.948 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.014 3.497 6.907 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.909 3.943 8.192 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.310 5.877 8.725 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.641 3.688 6.270 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.294 4.284 6.463 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.446 6.647 8.973 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.750 5.964 7.996 1.00 0.00 H new ATOM 166 N LYS A 9 -2.148 7.797 6.852 1.00 0.00 N ATOM 167 CA LYS A 9 -1.459 8.166 8.077 1.00 0.00 C ATOM 168 C LYS A 9 -1.885 9.576 8.492 1.00 0.00 C ATOM 169 O LYS A 9 -2.485 9.761 9.550 1.00 0.00 O ATOM 170 CB LYS A 9 0.053 8.004 7.911 1.00 0.00 C ATOM 171 CG LYS A 9 0.571 6.819 8.728 1.00 0.00 C ATOM 172 CD LYS A 9 0.989 7.261 10.132 1.00 0.00 C ATOM 173 CE LYS A 9 1.614 6.100 10.908 1.00 0.00 C ATOM 174 NZ LYS A 9 0.603 5.450 11.772 1.00 0.00 N ATOM 0 H LYS A 9 -1.537 7.494 6.094 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.741 7.496 8.889 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.293 7.857 6.858 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.557 8.917 8.228 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.204 6.055 8.799 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.421 6.365 8.218 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.702 8.082 10.061 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.121 7.639 10.672 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.029 5.371 10.212 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.441 6.465 11.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.044 4.664 12.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.226 6.144 12.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.173 5.084 11.184 1.00 0.00 H new ATOM 188 N GLY A 10 -1.559 10.534 7.636 1.00 0.00 N ATOM 189 CA GLY A 10 -1.900 11.921 7.901 1.00 0.00 C ATOM 190 C GLY A 10 -3.366 12.055 8.319 1.00 0.00 C ATOM 191 O GLY A 10 -3.718 12.954 9.081 1.00 0.00 O ATOM 0 H GLY A 10 -1.063 10.377 6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.256 12.313 8.688 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.716 12.521 7.010 1.00 0.00 H new ATOM 195 N ILE A 11 -4.181 11.148 7.801 1.00 0.00 N ATOM 196 CA ILE A 11 -5.600 11.153 8.111 1.00 0.00 C ATOM 197 C ILE A 11 -5.831 10.428 9.439 1.00 0.00 C ATOM 198 O ILE A 11 -6.259 11.038 10.417 1.00 0.00 O ATOM 199 CB ILE A 11 -6.406 10.574 6.946 1.00 0.00 C ATOM 200 CG1 ILE A 11 -5.768 10.940 5.604 1.00 0.00 C ATOM 201 CG2 ILE A 11 -7.871 11.009 7.022 1.00 0.00 C ATOM 202 CD1 ILE A 11 -6.706 10.605 4.443 1.00 0.00 C ATOM 0 H ILE A 11 -3.885 10.404 7.168 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.958 12.175 8.239 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.389 9.487 7.026 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.529 12.003 5.588 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.828 10.401 5.485 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.421 10.584 6.182 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.307 10.657 7.957 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.930 12.097 6.981 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.229 10.875 3.501 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.923 9.537 4.447 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.635 11.165 4.553 1.00 0.00 H new ATOM 214 N HIS A 12 -5.537 9.136 9.429 1.00 0.00 N ATOM 215 CA HIS A 12 -5.707 8.321 10.620 1.00 0.00 C ATOM 216 C HIS A 12 -6.778 8.943 11.519 1.00 0.00 C ATOM 217 O HIS A 12 -6.463 9.525 12.555 1.00 0.00 O ATOM 218 CB HIS A 12 -4.371 8.125 11.339 1.00 0.00 C ATOM 219 CG HIS A 12 -3.730 6.781 11.087 1.00 0.00 C ATOM 220 ND1 HIS A 12 -3.362 5.922 12.108 1.00 0.00 N ATOM 221 CD2 HIS A 12 -3.396 6.158 9.920 1.00 0.00 C ATOM 222 CE1 HIS A 12 -2.831 4.835 11.569 1.00 0.00 C ATOM 223 NE2 HIS A 12 -2.853 4.983 10.213 1.00 0.00 N ATOM 0 H HIS A 12 -5.182 8.634 8.615 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.051 7.326 10.338 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.682 8.909 11.025 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.526 8.247 12.411 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -3.480 6.096 13.106 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.548 6.554 8.927 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.448 3.981 12.108 1.00 0.00 H new ATOM 232 N ILE A 13 -8.023 8.799 11.089 1.00 0.00 N ATOM 233 CA ILE A 13 -9.142 9.339 11.841 1.00 0.00 C ATOM 234 C ILE A 13 -10.065 8.195 12.266 1.00 0.00 C ATOM 235 O ILE A 13 -10.446 8.100 13.432 1.00 0.00 O ATOM 236 CB ILE A 13 -9.849 10.433 11.039 1.00 0.00 C ATOM 237 CG1 ILE A 13 -9.267 10.541 9.628 1.00 0.00 C ATOM 238 CG2 ILE A 13 -9.807 11.771 11.781 1.00 0.00 C ATOM 239 CD1 ILE A 13 -10.099 11.490 8.763 1.00 0.00 C ATOM 0 H ILE A 13 -8.281 8.316 10.229 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.790 9.821 12.753 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.898 10.156 10.934 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -8.239 10.899 9.681 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.237 9.554 9.166 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -10.316 12.531 11.189 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.305 11.668 12.745 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.770 12.068 11.938 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.664 11.549 7.765 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.120 11.116 8.692 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.106 12.482 9.215 1.00 0.00 H new ATOM 251 N ILE A 14 -10.398 7.355 11.297 1.00 0.00 N ATOM 252 CA ILE A 14 -11.269 6.221 11.556 1.00 0.00 C ATOM 253 C ILE A 14 -10.722 5.424 12.742 1.00 0.00 C ATOM 254 O ILE A 14 -11.452 4.656 13.368 1.00 0.00 O ATOM 255 CB ILE A 14 -11.454 5.386 10.287 1.00 0.00 C ATOM 256 CG1 ILE A 14 -12.014 6.239 9.147 1.00 0.00 C ATOM 257 CG2 ILE A 14 -12.322 4.156 10.562 1.00 0.00 C ATOM 258 CD1 ILE A 14 -13.530 6.070 9.028 1.00 0.00 C ATOM 0 H ILE A 14 -10.080 7.437 10.331 1.00 0.00 H new ATOM 0 HA ILE A 14 -12.266 6.562 11.833 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.476 5.025 9.969 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -11.774 7.288 9.321 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -11.538 5.955 8.208 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -12.438 3.580 9.644 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -11.845 3.536 11.321 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -13.302 4.474 10.917 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -13.902 6.687 8.210 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -13.765 5.024 8.829 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -14.005 6.378 9.960 1.00 0.00 H new ATOM 270 N LYS A 15 -9.443 5.634 13.016 1.00 0.00 N ATOM 271 CA LYS A 15 -8.790 4.944 14.116 1.00 0.00 C ATOM 272 C LYS A 15 -9.094 5.677 15.424 1.00 0.00 C ATOM 273 O LYS A 15 -9.149 5.061 16.487 1.00 0.00 O ATOM 274 CB LYS A 15 -7.295 4.783 13.835 1.00 0.00 C ATOM 275 CG LYS A 15 -6.465 5.691 14.744 1.00 0.00 C ATOM 276 CD LYS A 15 -5.143 5.023 15.128 1.00 0.00 C ATOM 277 CE LYS A 15 -4.317 5.928 16.044 1.00 0.00 C ATOM 278 NZ LYS A 15 -4.669 5.690 17.462 1.00 0.00 N ATOM 0 H LYS A 15 -8.841 6.272 12.495 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.183 3.932 14.218 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.003 3.744 13.988 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.090 5.022 12.791 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.266 6.635 14.237 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.032 5.927 15.644 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.342 4.076 15.630 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.573 4.793 14.228 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.255 5.739 15.890 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.495 6.973 15.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.099 6.312 18.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.679 5.893 17.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.477 4.697 17.706 1.00 0.00 H new ATOM 292 N LYS A 16 -9.285 6.983 15.303 1.00 0.00 N ATOM 293 CA LYS A 16 -9.582 7.807 16.463 1.00 0.00 C ATOM 294 C LYS A 16 -11.098 7.880 16.656 1.00 0.00 C ATOM 295 O LYS A 16 -11.620 8.896 17.111 1.00 0.00 O ATOM 296 CB LYS A 16 -8.911 9.176 16.334 1.00 0.00 C ATOM 297 CG LYS A 16 -7.597 9.072 15.556 1.00 0.00 C ATOM 298 CD LYS A 16 -7.208 10.423 14.954 1.00 0.00 C ATOM 299 CE LYS A 16 -5.689 10.542 14.809 1.00 0.00 C ATOM 300 NZ LYS A 16 -5.113 11.261 15.968 1.00 0.00 N ATOM 0 H LYS A 16 -9.240 7.491 14.420 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.167 7.359 17.366 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.584 9.868 15.828 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.719 9.586 17.326 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.805 8.723 16.218 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.698 8.332 14.762 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.680 10.540 13.979 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.581 11.228 15.587 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.246 9.549 14.733 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.446 11.071 13.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.082 11.333 15.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.523 12.215 16.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.329 10.740 16.842 1.00 0.00 H new ATOM 314 N TYR A 17 -11.761 6.790 16.300 1.00 0.00 N ATOM 315 CA TYR A 17 -13.207 6.718 16.428 1.00 0.00 C ATOM 316 C TYR A 17 -13.626 5.474 17.213 1.00 0.00 C ATOM 317 O TYR A 17 -12.891 4.489 17.262 1.00 0.00 O ATOM 318 CB TYR A 17 -13.752 6.615 15.002 1.00 0.00 C ATOM 319 CG TYR A 17 -14.224 7.948 14.419 1.00 0.00 C ATOM 320 CD1 TYR A 17 -13.332 8.990 14.267 1.00 0.00 C ATOM 321 CD2 TYR A 17 -15.543 8.109 14.046 1.00 0.00 C ATOM 322 CE1 TYR A 17 -13.777 10.245 13.718 1.00 0.00 C ATOM 323 CE2 TYR A 17 -15.988 9.364 13.497 1.00 0.00 C ATOM 324 CZ TYR A 17 -15.083 10.370 13.360 1.00 0.00 C ATOM 325 OH TYR A 17 -15.503 11.555 12.841 1.00 0.00 O ATOM 0 H TYR A 17 -11.324 5.949 15.923 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.589 7.589 16.959 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.977 6.202 14.357 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -14.584 5.911 14.992 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.300 8.864 14.560 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.241 7.294 14.166 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -13.089 11.068 13.593 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -17.017 9.503 13.201 1.00 0.00 H new ATOM 0 HH TYR A 17 -16.458 11.499 12.630 1.00 0.00 H new ATOM 335 N GLY A 18 -14.807 5.558 17.808 1.00 0.00 N ATOM 336 CA GLY A 18 -15.333 4.451 18.588 1.00 0.00 C ATOM 337 C GLY A 18 -15.001 4.619 20.072 1.00 0.00 C ATOM 338 O GLY A 18 -13.856 4.894 20.428 1.00 0.00 O ATOM 0 H GLY A 18 -15.415 6.376 17.765 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -16.414 4.391 18.458 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.915 3.513 18.222 1.00 0.00 H new TER 342 GLY A 18