USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 190 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+ -170:sc= 0 (180deg=-0.0994) USER MOD Single : A 1 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.243) USER MOD Single : A 2 ASN : amide:sc= -0.179 K(o=-0.18,f=-3.5!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -164:sc= -0.0103 (180deg=-0.19) USER MOD Single : A 12 HIS : no HE2:sc= -6.53! C(o=-6.5!,f=-4.7!) 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 1.391 0.936 -2.245 1.00 0.00 C ATOM 4 O LYS A 1 2.046 1.777 -2.859 1.00 0.00 O ATOM 5 CB LYS A 1 2.251 -1.429 -1.764 1.00 0.00 C ATOM 6 CG LYS A 1 3.397 -2.136 -1.038 1.00 0.00 C ATOM 7 CD LYS A 1 3.404 -3.634 -1.351 1.00 0.00 C ATOM 8 CE LYS A 1 2.303 -4.361 -0.576 1.00 0.00 C ATOM 9 NZ LYS A 1 1.196 -4.741 -1.481 1.00 0.00 N ATOM 0 H1 LYS A 1 1.871 -0.496 0.733 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.152 0.980 0.301 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.416 -0.484 -0.141 1.00 0.00 H new ATOM 0 HA LYS A 1 3.080 0.384 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.326 -1.989 -1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.452 -1.409 -2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.348 -1.694 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.298 -1.986 0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.262 -3.786 -2.421 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.375 -4.058 -1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.713 -5.252 -0.100 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.926 -3.719 0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.302 -4.750 -0.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.131 -4.052 -2.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.377 -5.688 -1.872 1.00 0.00 H new ATOM 23 N ASN A 2 0.085 0.758 -2.377 1.00 0.00 N ATOM 24 CA ASN A 2 -0.693 1.577 -3.292 1.00 0.00 C ATOM 25 C ASN A 2 -1.445 2.647 -2.498 1.00 0.00 C ATOM 26 O ASN A 2 -2.610 2.462 -2.150 1.00 0.00 O ATOM 27 CB ASN A 2 -1.724 0.734 -4.044 1.00 0.00 C ATOM 28 CG ASN A 2 -2.509 -0.160 -3.082 1.00 0.00 C ATOM 29 OD1 ASN A 2 -1.971 -1.044 -2.436 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.808 0.119 -3.023 1.00 0.00 N ATOM 0 H ASN A 2 -0.454 0.059 -1.866 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.006 2.029 -4.007 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.411 1.388 -4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.221 0.118 -4.790 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.418 -0.421 -2.410 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.194 0.873 -3.591 1.00 0.00 H new ATOM 37 N LEU A 3 -0.748 3.742 -2.235 1.00 0.00 N ATOM 38 CA LEU A 3 -1.336 4.842 -1.489 1.00 0.00 C ATOM 39 C LEU A 3 -2.151 4.282 -0.321 1.00 0.00 C ATOM 40 O LEU A 3 -3.245 4.765 -0.035 1.00 0.00 O ATOM 41 CB LEU A 3 -2.141 5.752 -2.420 1.00 0.00 C ATOM 42 CG LEU A 3 -1.382 6.938 -3.018 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.902 7.891 -1.921 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.233 6.462 -3.908 1.00 0.00 C ATOM 0 H LEU A 3 0.218 3.892 -2.525 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.556 5.472 -1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.533 5.147 -3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.999 6.136 -1.868 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.069 7.498 -3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.365 8.725 -2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.761 8.269 -1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.237 7.358 -1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.290 7.325 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.462 5.865 -3.317 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.630 5.856 -4.722 1.00 0.00 H new ATOM 56 N ARG A 4 -1.585 3.271 0.322 1.00 0.00 N ATOM 57 CA ARG A 4 -2.245 2.641 1.453 1.00 0.00 C ATOM 58 C ARG A 4 -1.624 3.121 2.766 1.00 0.00 C ATOM 59 O ARG A 4 -0.835 2.405 3.381 1.00 0.00 O ATOM 60 CB ARG A 4 -2.138 1.116 1.373 1.00 0.00 C ATOM 61 CG ARG A 4 -3.170 0.446 2.282 1.00 0.00 C ATOM 62 CD ARG A 4 -4.432 0.075 1.500 1.00 0.00 C ATOM 63 NE ARG A 4 -5.322 -0.756 2.340 1.00 0.00 N ATOM 64 CZ ARG A 4 -6.326 -1.502 1.861 1.00 0.00 C ATOM 65 NH1 ARG A 4 -6.575 -1.525 0.544 1.00 0.00 N ATOM 66 NH2 ARG A 4 -7.083 -2.225 2.698 1.00 0.00 N ATOM 0 H ARG A 4 -0.677 2.873 0.081 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.298 2.923 1.422 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.289 0.791 0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.135 0.802 1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.739 -0.450 2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.429 1.118 3.100 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.954 0.979 1.186 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.162 -0.468 0.594 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.161 -0.761 3.347 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.000 -0.974 -0.093 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.340 -2.093 0.179 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.895 -2.207 3.700 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.847 -2.793 2.333 1.00 0.00 H new ATOM 80 N ARG A 5 -2.002 4.329 3.155 1.00 0.00 N ATOM 81 CA ARG A 5 -1.492 4.913 4.384 1.00 0.00 C ATOM 82 C ARG A 5 -0.043 5.367 4.194 1.00 0.00 C ATOM 83 O ARG A 5 0.582 5.865 5.129 1.00 0.00 O ATOM 84 CB ARG A 5 -1.559 3.912 5.539 1.00 0.00 C ATOM 85 CG ARG A 5 -2.925 3.225 5.591 1.00 0.00 C ATOM 86 CD ARG A 5 -3.839 3.900 6.616 1.00 0.00 C ATOM 87 NE ARG A 5 -4.628 2.879 7.340 1.00 0.00 N ATOM 88 CZ ARG A 5 -5.361 3.132 8.433 1.00 0.00 C ATOM 89 NH1 ARG A 5 -5.410 4.373 8.935 1.00 0.00 N ATOM 90 NH2 ARG A 5 -6.045 2.143 9.024 1.00 0.00 N ATOM 0 H ARG A 5 -2.656 4.920 2.641 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.117 5.772 4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.776 3.163 5.422 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.370 4.426 6.482 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.390 3.258 4.606 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.798 2.174 5.848 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.243 4.479 7.322 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.507 4.600 6.114 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.613 1.923 6.985 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.889 5.126 8.485 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.968 4.565 9.767 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.008 1.198 8.642 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.603 2.335 9.856 1.00 0.00 H new ATOM 104 N ILE A 6 0.448 5.177 2.978 1.00 0.00 N ATOM 105 CA ILE A 6 1.812 5.561 2.654 1.00 0.00 C ATOM 106 C ILE A 6 2.193 6.803 3.462 1.00 0.00 C ATOM 107 O ILE A 6 3.339 6.943 3.887 1.00 0.00 O ATOM 108 CB ILE A 6 1.974 5.737 1.143 1.00 0.00 C ATOM 109 CG1 ILE A 6 1.794 4.404 0.414 1.00 0.00 C ATOM 110 CG2 ILE A 6 3.313 6.397 0.808 1.00 0.00 C ATOM 111 CD1 ILE A 6 2.552 4.399 -0.915 1.00 0.00 C ATOM 0 H ILE A 6 -0.074 4.763 2.206 1.00 0.00 H new ATOM 0 HA ILE A 6 2.508 4.771 2.936 1.00 0.00 H new ATOM 0 HB ILE A 6 1.189 6.406 0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.152 3.590 1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.734 4.225 0.233 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.403 6.510 -0.272 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.364 7.378 1.281 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.128 5.774 1.176 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.407 3.440 -1.413 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.175 5.199 -1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.615 4.554 -0.728 1.00 0.00 H new ATOM 123 N THR A 7 1.212 7.672 3.650 1.00 0.00 N ATOM 124 CA THR A 7 1.430 8.898 4.399 1.00 0.00 C ATOM 125 C THR A 7 2.377 8.643 5.574 1.00 0.00 C ATOM 126 O THR A 7 3.171 9.510 5.935 1.00 0.00 O ATOM 127 CB THR A 7 0.065 9.441 4.826 1.00 0.00 C ATOM 128 OG1 THR A 7 -0.171 10.527 3.934 1.00 0.00 O ATOM 129 CG2 THR A 7 0.102 10.096 6.208 1.00 0.00 C ATOM 0 H THR A 7 0.263 7.552 3.296 1.00 0.00 H new ATOM 0 HA THR A 7 1.919 9.655 3.785 1.00 0.00 H new ATOM 0 HB THR A 7 -0.664 8.630 4.828 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.037 10.936 4.139 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.892 10.464 6.463 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.418 9.363 6.950 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.806 10.928 6.197 1.00 0.00 H new ATOM 137 N ARG A 8 2.262 7.449 6.137 1.00 0.00 N ATOM 138 CA ARG A 8 3.098 7.069 7.263 1.00 0.00 C ATOM 139 C ARG A 8 4.565 6.999 6.835 1.00 0.00 C ATOM 140 O ARG A 8 5.437 7.554 7.502 1.00 0.00 O ATOM 141 CB ARG A 8 2.674 5.713 7.831 1.00 0.00 C ATOM 142 CG ARG A 8 3.478 5.368 9.085 1.00 0.00 C ATOM 143 CD ARG A 8 3.575 3.853 9.276 1.00 0.00 C ATOM 144 NE ARG A 8 2.528 3.394 10.216 1.00 0.00 N ATOM 145 CZ ARG A 8 2.331 2.112 10.552 1.00 0.00 C ATOM 146 NH1 ARG A 8 3.107 1.154 10.027 1.00 0.00 N ATOM 147 NH2 ARG A 8 1.357 1.787 11.414 1.00 0.00 N ATOM 0 H ARG A 8 1.603 6.732 5.834 1.00 0.00 H new ATOM 0 HA ARG A 8 2.978 7.828 8.036 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.611 5.731 8.070 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.818 4.938 7.078 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.479 5.793 9.008 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.007 5.819 9.959 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.460 3.349 8.316 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.561 3.589 9.659 1.00 0.00 H new ATOM 0 HE ARG A 8 1.919 4.097 10.634 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.848 1.401 9.371 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.956 0.178 10.283 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.766 2.516 11.814 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.207 0.811 11.670 1.00 0.00 H new ATOM 161 N LYS A 9 4.792 6.313 5.725 1.00 0.00 N ATOM 162 CA LYS A 9 6.139 6.163 5.200 1.00 0.00 C ATOM 163 C LYS A 9 6.675 7.534 4.784 1.00 0.00 C ATOM 164 O LYS A 9 7.878 7.780 4.849 1.00 0.00 O ATOM 165 CB LYS A 9 6.164 5.126 4.076 1.00 0.00 C ATOM 166 CG LYS A 9 6.202 3.705 4.641 1.00 0.00 C ATOM 167 CD LYS A 9 7.224 2.845 3.894 1.00 0.00 C ATOM 168 CE LYS A 9 6.711 2.469 2.503 1.00 0.00 C ATOM 169 NZ LYS A 9 5.622 1.471 2.603 1.00 0.00 N ATOM 0 H LYS A 9 4.066 5.855 5.174 1.00 0.00 H new ATOM 0 HA LYS A 9 6.808 5.779 5.971 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.283 5.247 3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.035 5.292 3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.454 3.738 5.701 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.214 3.252 4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.165 3.388 3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.431 1.941 4.466 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.349 3.360 1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.528 2.066 1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.471 1.028 1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.883 0.741 3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.747 1.942 2.909 1.00 0.00 H new ATOM 183 N ILE A 10 5.756 8.391 4.365 1.00 0.00 N ATOM 184 CA ILE A 10 6.121 9.731 3.938 1.00 0.00 C ATOM 185 C ILE A 10 6.811 10.459 5.093 1.00 0.00 C ATOM 186 O ILE A 10 7.892 11.021 4.920 1.00 0.00 O ATOM 187 CB ILE A 10 4.899 10.470 3.388 1.00 0.00 C ATOM 188 CG1 ILE A 10 4.167 9.621 2.347 1.00 0.00 C ATOM 189 CG2 ILE A 10 5.290 11.842 2.837 1.00 0.00 C ATOM 190 CD1 ILE A 10 4.797 9.789 0.962 1.00 0.00 C ATOM 0 H ILE A 10 4.759 8.183 4.312 1.00 0.00 H new ATOM 0 HA ILE A 10 6.835 9.687 3.116 1.00 0.00 H new ATOM 0 HB ILE A 10 4.204 10.640 4.210 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.199 8.572 2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.117 9.910 2.310 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.403 12.346 2.452 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.731 12.441 3.633 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.014 11.718 2.032 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.258 9.175 0.240 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.741 10.835 0.661 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.841 9.476 0.997 1.00 0.00 H new ATOM 202 N ILE A 11 6.159 10.426 6.246 1.00 0.00 N ATOM 203 CA ILE A 11 6.697 11.076 7.429 1.00 0.00 C ATOM 204 C ILE A 11 7.936 10.315 7.905 1.00 0.00 C ATOM 205 O ILE A 11 8.877 10.916 8.421 1.00 0.00 O ATOM 206 CB ILE A 11 5.614 11.218 8.501 1.00 0.00 C ATOM 207 CG1 ILE A 11 5.096 9.848 8.942 1.00 0.00 C ATOM 208 CG2 ILE A 11 4.484 12.131 8.021 1.00 0.00 C ATOM 209 CD1 ILE A 11 4.249 9.965 10.212 1.00 0.00 C ATOM 0 H ILE A 11 5.263 9.959 6.386 1.00 0.00 H new ATOM 0 HA ILE A 11 7.016 12.091 7.194 1.00 0.00 H new ATOM 0 HB ILE A 11 6.060 11.690 9.376 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.501 9.406 8.143 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.937 9.178 9.122 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.728 12.215 8.801 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.885 13.119 7.797 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.033 11.710 7.122 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.893 8.977 10.504 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.854 10.385 11.015 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.396 10.616 10.022 1.00 0.00 H new ATOM 221 N HIS A 12 7.897 9.005 7.713 1.00 0.00 N ATOM 222 CA HIS A 12 9.005 8.156 8.116 1.00 0.00 C ATOM 223 C HIS A 12 10.268 8.567 7.358 1.00 0.00 C ATOM 224 O HIS A 12 11.280 8.907 7.969 1.00 0.00 O ATOM 225 CB HIS A 12 8.654 6.679 7.926 1.00 0.00 C ATOM 226 CG HIS A 12 9.855 5.764 7.875 1.00 0.00 C ATOM 227 ND1 HIS A 12 9.908 4.557 8.549 1.00 0.00 N ATOM 228 CD2 HIS A 12 11.046 5.893 7.222 1.00 0.00 C ATOM 229 CE1 HIS A 12 11.082 3.993 8.307 1.00 0.00 C ATOM 230 NE2 HIS A 12 11.786 4.823 7.484 1.00 0.00 N ATOM 0 H HIS A 12 7.115 8.510 7.283 1.00 0.00 H new ATOM 0 HA HIS A 12 9.202 8.289 9.180 1.00 0.00 H new ATOM 0 HB2 HIS A 12 8.004 6.363 8.742 1.00 0.00 H new ATOM 0 HB3 HIS A 12 8.085 6.567 7.003 1.00 0.00 H new ATOM 0 HD1 HIS A 12 9.168 4.167 9.133 1.00 0.00 H new ATOM 0 HD2 HIS A 12 11.337 6.725 6.598 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.422 3.043 8.693 1.00 0.00 H new ATOM 239 N ILE A 13 10.169 8.523 6.038 1.00 0.00 N ATOM 240 CA ILE A 13 11.291 8.887 5.190 1.00 0.00 C ATOM 241 C ILE A 13 11.987 10.118 5.773 1.00 0.00 C ATOM 242 O ILE A 13 13.157 10.054 6.149 1.00 0.00 O ATOM 243 CB ILE A 13 10.831 9.069 3.742 1.00 0.00 C ATOM 244 CG1 ILE A 13 10.085 7.830 3.243 1.00 0.00 C ATOM 245 CG2 ILE A 13 12.009 9.433 2.834 1.00 0.00 C ATOM 246 CD1 ILE A 13 10.930 7.051 2.233 1.00 0.00 C ATOM 0 H ILE A 13 9.328 8.241 5.534 1.00 0.00 H new ATOM 0 HA ILE A 13 12.028 8.084 5.168 1.00 0.00 H new ATOM 0 HB ILE A 13 10.129 9.902 3.709 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.836 7.187 4.087 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.144 8.129 2.781 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.655 9.557 1.811 1.00 0.00 H new ATOM 0 HG22 ILE A 13 12.459 10.365 3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 13 12.753 8.637 2.867 1.00 0.00 H new ATOM 0 HD11 ILE A 13 10.377 6.175 1.894 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.157 7.689 1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.859 6.733 2.705 1.00 0.00 H new ATOM 258 N ILE A 14 11.240 11.210 5.831 1.00 0.00 N ATOM 259 CA ILE A 14 11.771 12.454 6.362 1.00 0.00 C ATOM 260 C ILE A 14 12.440 12.182 7.711 1.00 0.00 C ATOM 261 O ILE A 14 13.589 12.565 7.926 1.00 0.00 O ATOM 262 CB ILE A 14 10.676 13.521 6.423 1.00 0.00 C ATOM 263 CG1 ILE A 14 9.835 13.517 5.144 1.00 0.00 C ATOM 264 CG2 ILE A 14 11.271 14.901 6.713 1.00 0.00 C ATOM 265 CD1 ILE A 14 8.552 14.330 5.329 1.00 0.00 C ATOM 0 H ILE A 14 10.270 11.259 5.519 1.00 0.00 H new ATOM 0 HA ILE A 14 12.538 12.855 5.700 1.00 0.00 H new ATOM 0 HB ILE A 14 10.008 13.278 7.249 1.00 0.00 H new ATOM 0 HG12 ILE A 14 10.417 13.931 4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.584 12.492 4.873 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.472 15.641 6.751 1.00 0.00 H new ATOM 0 HG22 ILE A 14 11.791 14.879 7.671 1.00 0.00 H new ATOM 0 HG23 ILE A 14 11.974 15.167 5.924 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.973 14.311 4.406 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.961 13.898 6.137 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.807 15.361 5.576 1.00 0.00 H new ATOM 277 N LYS A 15 11.692 11.524 8.585 1.00 0.00 N ATOM 278 CA LYS A 15 12.198 11.197 9.907 1.00 0.00 C ATOM 279 C LYS A 15 13.339 10.186 9.775 1.00 0.00 C ATOM 280 O LYS A 15 14.045 9.911 10.745 1.00 0.00 O ATOM 281 CB LYS A 15 11.061 10.726 10.815 1.00 0.00 C ATOM 282 CG LYS A 15 10.868 11.683 11.993 1.00 0.00 C ATOM 283 CD LYS A 15 9.430 11.628 12.514 1.00 0.00 C ATOM 284 CE LYS A 15 8.498 12.468 11.638 1.00 0.00 C ATOM 285 NZ LYS A 15 7.101 12.356 12.113 1.00 0.00 N ATOM 0 H LYS A 15 10.739 11.209 8.403 1.00 0.00 H new ATOM 0 HA LYS A 15 12.611 12.084 10.387 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.137 10.659 10.241 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.279 9.725 11.187 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.559 11.423 12.795 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.108 12.700 11.683 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.085 10.594 12.532 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.397 11.993 13.541 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.813 13.511 11.658 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.564 12.135 10.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.481 12.932 11.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.799 11.362 12.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.040 12.696 13.094 1.00 0.00 H new ATOM 299 N LYS A 16 13.485 9.660 8.568 1.00 0.00 N ATOM 300 CA LYS A 16 14.528 8.686 8.297 1.00 0.00 C ATOM 301 C LYS A 16 15.574 9.308 7.370 1.00 0.00 C ATOM 302 O LYS A 16 16.769 9.064 7.523 1.00 0.00 O ATOM 303 CB LYS A 16 13.923 7.388 7.758 1.00 0.00 C ATOM 304 CG LYS A 16 14.332 6.193 8.621 1.00 0.00 C ATOM 305 CD LYS A 16 15.793 6.307 9.059 1.00 0.00 C ATOM 306 CE LYS A 16 16.503 4.955 8.957 1.00 0.00 C ATOM 307 NZ LYS A 16 17.971 5.136 9.003 1.00 0.00 N ATOM 0 H LYS A 16 12.898 9.890 7.766 1.00 0.00 H new ATOM 0 HA LYS A 16 15.041 8.413 9.219 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.836 7.471 7.736 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.251 7.229 6.731 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.689 6.137 9.499 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.188 5.269 8.061 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.307 7.040 8.437 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.841 6.671 10.085 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.185 4.308 9.774 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.221 4.458 8.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.437 4.209 8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.272 5.736 8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 18.237 5.590 9.900 1.00 0.00 H new ATOM 321 N TYR A 17 15.085 10.101 6.427 1.00 0.00 N ATOM 322 CA TYR A 17 15.962 10.760 5.475 1.00 0.00 C ATOM 323 C TYR A 17 16.269 12.194 5.913 1.00 0.00 C ATOM 324 O TYR A 17 17.424 12.616 5.902 1.00 0.00 O ATOM 325 CB TYR A 17 15.195 10.798 4.151 1.00 0.00 C ATOM 326 CG TYR A 17 15.717 9.815 3.102 1.00 0.00 C ATOM 327 CD1 TYR A 17 15.784 8.467 3.391 1.00 0.00 C ATOM 328 CD2 TYR A 17 16.122 10.276 1.865 1.00 0.00 C ATOM 329 CE1 TYR A 17 16.276 7.542 2.403 1.00 0.00 C ATOM 330 CE2 TYR A 17 16.614 9.351 0.878 1.00 0.00 C ATOM 331 CZ TYR A 17 16.666 8.029 1.195 1.00 0.00 C ATOM 332 OH TYR A 17 17.131 7.156 0.262 1.00 0.00 O ATOM 0 H TYR A 17 14.093 10.302 6.302 1.00 0.00 H new ATOM 0 HA TYR A 17 16.910 10.228 5.395 1.00 0.00 H new ATOM 0 HB2 TYR A 17 14.144 10.582 4.345 1.00 0.00 H new ATOM 0 HB3 TYR A 17 15.243 11.808 3.744 1.00 0.00 H new ATOM 0 HD1 TYR A 17 15.467 8.106 4.358 1.00 0.00 H new ATOM 0 HD2 TYR A 17 16.070 11.331 1.638 1.00 0.00 H new ATOM 0 HE1 TYR A 17 16.334 6.485 2.617 1.00 0.00 H new ATOM 0 HE2 TYR A 17 16.935 9.699 -0.093 1.00 0.00 H new ATOM 0 HH TYR A 17 17.372 7.645 -0.552 1.00 0.00 H new ATOM 342 N GLY A 18 15.214 12.902 6.289 1.00 0.00 N ATOM 343 CA GLY A 18 15.356 14.279 6.730 1.00 0.00 C ATOM 344 C GLY A 18 16.696 14.493 7.437 1.00 0.00 C ATOM 345 O GLY A 18 17.038 13.758 8.362 1.00 0.00 O ATOM 0 H GLY A 18 14.258 12.548 6.297 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.282 14.949 5.873 1.00 0.00 H new ATOM 0 HA3 GLY A 18 14.540 14.534 7.405 1.00 0.00 H new TER 349 GLY A 18