USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 hydrogens (2 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 ALA N :NH3+ -106:sc= 0.0972 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -134:sc=-0.00633 (180deg=-0.214) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.273 K(o=-0.27,f=-2.3!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.245 -9.439 -7.361 1.00 0.00 N ATOM 2 CA ALA A 1 11.051 -9.255 -6.127 1.00 0.00 C ATOM 3 C ALA A 1 10.249 -9.638 -4.888 1.00 0.00 C ATOM 4 O ALA A 1 9.028 -9.777 -4.946 1.00 0.00 O ATOM 5 CB ALA A 1 11.530 -7.815 -6.020 1.00 0.00 C ATOM 0 H1 ALA A 1 10.577 -10.283 -7.870 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.244 -9.560 -7.107 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.349 -8.603 -7.971 1.00 0.00 H new ATOM 0 HA ALA A 1 11.918 -9.913 -6.187 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.119 -7.694 -5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.145 -7.571 -6.886 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.669 -7.147 -5.986 1.00 0.00 H new ATOM 13 N LYS A 2 10.944 -9.808 -3.768 1.00 0.00 N ATOM 14 CA LYS A 2 10.296 -10.177 -2.515 1.00 0.00 C ATOM 15 C LYS A 2 10.073 -8.951 -1.634 1.00 0.00 C ATOM 16 O LYS A 2 10.080 -9.048 -0.407 1.00 0.00 O ATOM 17 CB LYS A 2 11.138 -11.211 -1.765 1.00 0.00 C ATOM 18 CG LYS A 2 10.309 -12.257 -1.036 1.00 0.00 C ATOM 19 CD LYS A 2 10.426 -13.622 -1.694 1.00 0.00 C ATOM 20 CE LYS A 2 11.682 -14.351 -1.245 1.00 0.00 C ATOM 21 NZ LYS A 2 11.460 -15.116 0.013 1.00 0.00 N ATOM 0 H LYS A 2 11.956 -9.696 -3.703 1.00 0.00 H new ATOM 0 HA LYS A 2 9.325 -10.612 -2.753 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.799 -11.712 -2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.774 -10.696 -1.045 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.637 -12.323 0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.264 -11.948 -1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.549 -14.221 -1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.440 -13.505 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.007 -15.032 -2.031 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.486 -13.630 -1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.340 -15.599 0.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.174 -14.463 0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.711 -15.821 -0.137 1.00 0.00 H new ATOM 35 N LYS A 3 9.875 -7.800 -2.268 1.00 0.00 N ATOM 36 CA LYS A 3 9.649 -6.556 -1.539 1.00 0.00 C ATOM 37 C LYS A 3 8.465 -5.801 -2.104 1.00 0.00 C ATOM 38 O LYS A 3 8.452 -4.570 -2.132 1.00 0.00 O ATOM 39 CB LYS A 3 10.901 -5.679 -1.568 1.00 0.00 C ATOM 40 CG LYS A 3 10.888 -4.566 -0.533 1.00 0.00 C ATOM 41 CD LYS A 3 11.543 -3.302 -1.064 1.00 0.00 C ATOM 42 CE LYS A 3 13.051 -3.461 -1.176 1.00 0.00 C ATOM 43 NZ LYS A 3 13.614 -2.650 -2.291 1.00 0.00 N ATOM 0 H LYS A 3 9.866 -7.702 -3.283 1.00 0.00 H new ATOM 0 HA LYS A 3 9.426 -6.812 -0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.778 -6.306 -1.404 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.004 -5.240 -2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.860 -4.350 -0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.409 -4.897 0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.128 -3.059 -2.042 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.312 -2.466 -0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.518 -3.162 -0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.295 -4.512 -1.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.644 -2.786 -2.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.187 -2.952 -3.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.404 -1.644 -2.129 1.00 0.00 H new ATOM 57 N VAL A 4 7.440 -6.547 -2.492 1.00 0.00 N ATOM 58 CA VAL A 4 6.214 -5.937 -2.982 1.00 0.00 C ATOM 59 C VAL A 4 5.575 -5.177 -1.827 1.00 0.00 C ATOM 60 O VAL A 4 4.673 -4.359 -2.007 1.00 0.00 O ATOM 61 CB VAL A 4 5.222 -6.985 -3.522 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.070 -6.308 -4.248 1.00 0.00 C ATOM 63 CG2 VAL A 4 5.933 -7.971 -4.437 1.00 0.00 C ATOM 0 H VAL A 4 7.433 -7.567 -2.477 1.00 0.00 H new ATOM 0 HA VAL A 4 6.459 -5.270 -3.809 1.00 0.00 H new ATOM 0 HB VAL A 4 4.812 -7.539 -2.677 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.381 -7.065 -4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.544 -5.647 -3.559 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.458 -5.726 -5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.217 -8.704 -4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.373 -7.435 -5.278 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.719 -8.482 -3.881 1.00 0.00 H new ATOM 73 N PHE A 5 6.093 -5.467 -0.632 1.00 0.00 N ATOM 74 CA PHE A 5 5.660 -4.855 0.608 1.00 0.00 C ATOM 75 C PHE A 5 5.487 -3.352 0.466 1.00 0.00 C ATOM 76 O PHE A 5 4.674 -2.734 1.155 1.00 0.00 O ATOM 77 CB PHE A 5 6.697 -5.176 1.687 1.00 0.00 C ATOM 78 CG PHE A 5 6.285 -4.763 3.071 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.003 -5.018 3.531 1.00 0.00 C ATOM 80 CD2 PHE A 5 7.180 -4.120 3.911 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.622 -4.639 4.804 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.804 -3.739 5.185 1.00 0.00 C ATOM 83 CZ PHE A 5 5.523 -3.999 5.632 1.00 0.00 C ATOM 0 H PHE A 5 6.841 -6.149 -0.506 1.00 0.00 H new ATOM 0 HA PHE A 5 4.686 -5.258 0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.892 -6.248 1.682 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.634 -4.680 1.435 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.294 -5.518 2.888 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.183 -3.914 3.566 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.620 -4.843 5.151 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.511 -3.239 5.830 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.227 -3.702 6.627 1.00 0.00 H new ATOM 93 N LYS A 6 6.251 -2.780 -0.438 1.00 0.00 N ATOM 94 CA LYS A 6 6.192 -1.348 -0.698 1.00 0.00 C ATOM 95 C LYS A 6 4.853 -0.985 -1.324 1.00 0.00 C ATOM 96 O LYS A 6 4.231 0.010 -0.952 1.00 0.00 O ATOM 97 CB LYS A 6 7.341 -0.921 -1.615 1.00 0.00 C ATOM 98 CG LYS A 6 8.119 0.279 -1.097 1.00 0.00 C ATOM 99 CD LYS A 6 7.759 1.548 -1.854 1.00 0.00 C ATOM 100 CE LYS A 6 8.986 2.404 -2.121 1.00 0.00 C ATOM 101 NZ LYS A 6 9.582 2.122 -3.455 1.00 0.00 N ATOM 0 H LYS A 6 6.927 -3.284 -1.012 1.00 0.00 H new ATOM 0 HA LYS A 6 6.293 -0.818 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.025 -1.760 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.940 -0.686 -2.601 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.913 0.417 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.188 0.089 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.284 1.287 -2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.032 2.122 -1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.713 3.458 -2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.730 2.223 -1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.416 2.727 -3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.866 1.123 -3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.881 2.319 -4.197 1.00 0.00 H new ATOM 115 N ARG A 7 4.405 -1.810 -2.264 1.00 0.00 N ATOM 116 CA ARG A 7 3.129 -1.583 -2.924 1.00 0.00 C ATOM 117 C ARG A 7 2.001 -1.631 -1.902 1.00 0.00 C ATOM 118 O ARG A 7 1.002 -0.923 -2.029 1.00 0.00 O ATOM 119 CB ARG A 7 2.892 -2.630 -4.012 1.00 0.00 C ATOM 120 CG ARG A 7 3.918 -2.588 -5.132 1.00 0.00 C ATOM 121 CD ARG A 7 3.424 -1.765 -6.310 1.00 0.00 C ATOM 122 NE ARG A 7 3.809 -0.360 -6.197 1.00 0.00 N ATOM 123 CZ ARG A 7 3.826 0.489 -7.222 1.00 0.00 C ATOM 124 NH1 ARG A 7 3.480 0.081 -8.436 1.00 0.00 N ATOM 125 NH2 ARG A 7 4.190 1.750 -7.031 1.00 0.00 N ATOM 0 H ARG A 7 4.906 -2.639 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 7 3.150 -0.598 -3.390 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.902 -3.621 -3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.898 -2.483 -4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.850 -2.165 -4.757 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.139 -3.603 -5.463 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.827 -2.178 -7.235 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.338 -1.839 -6.374 1.00 0.00 H new ATOM 0 HE ARG A 7 4.081 -0.009 -5.279 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.199 -0.888 -8.588 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.495 0.736 -9.218 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.457 2.068 -6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.203 2.401 -7.816 1.00 0.00 H new ATOM 139 N LEU A 8 2.177 -2.464 -0.879 1.00 0.00 N ATOM 140 CA LEU A 8 1.182 -2.596 0.174 1.00 0.00 C ATOM 141 C LEU A 8 1.020 -1.275 0.913 1.00 0.00 C ATOM 142 O LEU A 8 -0.091 -0.885 1.273 1.00 0.00 O ATOM 143 CB LEU A 8 1.586 -3.700 1.153 1.00 0.00 C ATOM 144 CG LEU A 8 1.049 -5.090 0.815 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.925 -5.760 -0.232 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.962 -5.947 2.068 1.00 0.00 C ATOM 0 H LEU A 8 2.999 -3.056 -0.760 1.00 0.00 H new ATOM 0 HA LEU A 8 0.229 -2.864 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.674 -3.748 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.240 -3.426 2.150 1.00 0.00 H new ATOM 0 HG LEU A 8 0.046 -4.981 0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.527 -6.749 -0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.936 -5.155 -1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.941 -5.857 0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.578 -6.933 1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.954 -6.049 2.509 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.292 -5.474 2.786 1.00 0.00 H new ATOM 158 N GLU A 9 2.136 -0.586 1.127 1.00 0.00 N ATOM 159 CA GLU A 9 2.113 0.698 1.813 1.00 0.00 C ATOM 160 C GLU A 9 1.355 1.728 0.987 1.00 0.00 C ATOM 161 O GLU A 9 0.680 2.602 1.531 1.00 0.00 O ATOM 162 CB GLU A 9 3.537 1.186 2.085 1.00 0.00 C ATOM 163 CG GLU A 9 4.318 0.287 3.030 1.00 0.00 C ATOM 164 CD GLU A 9 5.372 1.044 3.815 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.056 2.136 4.333 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.512 0.544 3.912 1.00 0.00 O ATOM 0 H GLU A 9 3.064 -0.895 0.836 1.00 0.00 H new ATOM 0 HA GLU A 9 1.601 0.568 2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.074 1.259 1.139 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.494 2.191 2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.627 -0.192 3.724 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.797 -0.507 2.458 1.00 0.00 H new ATOM 173 N LYS A 10 1.460 1.612 -0.334 1.00 0.00 N ATOM 174 CA LYS A 10 0.772 2.528 -1.232 1.00 0.00 C ATOM 175 C LYS A 10 -0.728 2.279 -1.186 1.00 0.00 C ATOM 176 O LYS A 10 -1.526 3.213 -1.252 1.00 0.00 O ATOM 177 CB LYS A 10 1.291 2.368 -2.662 1.00 0.00 C ATOM 178 CG LYS A 10 0.981 3.557 -3.557 1.00 0.00 C ATOM 179 CD LYS A 10 -0.359 3.394 -4.255 1.00 0.00 C ATOM 180 CE LYS A 10 -0.208 2.699 -5.598 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.193 3.669 -6.727 1.00 0.00 N ATOM 0 H LYS A 10 2.013 0.895 -0.803 1.00 0.00 H new ATOM 0 HA LYS A 10 0.970 3.549 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.370 2.217 -2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.855 1.470 -3.100 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.974 4.470 -2.961 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.769 3.669 -4.302 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.033 2.819 -3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.816 4.373 -4.400 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.715 2.120 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.028 1.994 -5.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.088 3.155 -7.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.084 4.205 -6.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.604 4.326 -6.609 1.00 0.00 H new ATOM 195 N LEU A 11 -1.104 1.011 -1.058 1.00 0.00 N ATOM 196 CA LEU A 11 -2.509 0.641 -0.987 1.00 0.00 C ATOM 197 C LEU A 11 -3.111 1.129 0.324 1.00 0.00 C ATOM 198 O LEU A 11 -4.288 1.486 0.384 1.00 0.00 O ATOM 199 CB LEU A 11 -2.672 -0.875 -1.114 1.00 0.00 C ATOM 200 CG LEU A 11 -3.815 -1.329 -2.023 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.503 -1.005 -3.476 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.072 -2.819 -1.851 1.00 0.00 C ATOM 0 H LEU A 11 -0.456 0.225 -1.002 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.036 1.114 -1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.740 -1.295 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.831 -1.293 -0.120 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.718 -0.789 -1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.328 -1.335 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.369 0.071 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.589 -1.518 -3.775 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.888 -3.125 -2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.171 -3.376 -2.110 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.341 -3.025 -0.815 1.00 0.00 H new ATOM 214 N PHE A 12 -2.290 1.156 1.370 1.00 0.00 N ATOM 215 CA PHE A 12 -2.741 1.617 2.675 1.00 0.00 C ATOM 216 C PHE A 12 -3.004 3.117 2.638 1.00 0.00 C ATOM 217 O PHE A 12 -3.891 3.619 3.328 1.00 0.00 O ATOM 218 CB PHE A 12 -1.700 1.287 3.748 1.00 0.00 C ATOM 219 CG PHE A 12 -2.255 0.492 4.896 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.125 1.074 5.804 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.906 -0.839 5.066 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.636 0.345 6.860 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.414 -1.573 6.121 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.281 -0.980 7.019 1.00 0.00 C ATOM 0 H PHE A 12 -1.313 0.865 1.338 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.669 1.103 2.925 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.883 0.729 3.291 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.277 2.216 4.130 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.407 2.110 5.685 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.230 -1.307 4.366 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.313 0.811 7.561 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.134 -2.609 6.244 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.680 -1.552 7.844 1.00 0.00 H new ATOM 234 N SER A 13 -2.235 3.826 1.816 1.00 0.00 N ATOM 235 CA SER A 13 -2.397 5.266 1.680 1.00 0.00 C ATOM 236 C SER A 13 -3.723 5.586 1.002 1.00 0.00 C ATOM 237 O SER A 13 -4.343 6.613 1.279 1.00 0.00 O ATOM 238 CB SER A 13 -1.239 5.862 0.877 1.00 0.00 C ATOM 239 OG SER A 13 -1.479 7.224 0.569 1.00 0.00 O ATOM 0 H SER A 13 -1.497 3.426 1.237 1.00 0.00 H new ATOM 0 HA SER A 13 -2.394 5.709 2.676 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.314 5.772 1.446 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.102 5.296 -0.045 1.00 0.00 H new ATOM 0 HG SER A 13 -0.724 7.582 0.057 1.00 0.00 H new ATOM 245 N LYS A 14 -4.159 4.692 0.117 1.00 0.00 N ATOM 246 CA LYS A 14 -5.418 4.877 -0.591 1.00 0.00 C ATOM 247 C LYS A 14 -6.591 4.743 0.371 1.00 0.00 C ATOM 248 O LYS A 14 -7.617 5.404 0.211 1.00 0.00 O ATOM 249 CB LYS A 14 -5.548 3.858 -1.724 1.00 0.00 C ATOM 250 CG LYS A 14 -5.023 4.362 -3.059 1.00 0.00 C ATOM 251 CD LYS A 14 -5.927 5.436 -3.642 1.00 0.00 C ATOM 252 CE LYS A 14 -7.001 4.836 -4.535 1.00 0.00 C ATOM 253 NZ LYS A 14 -8.293 4.669 -3.814 1.00 0.00 N ATOM 0 H LYS A 14 -3.659 3.836 -0.124 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.429 5.879 -1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.009 2.951 -1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.597 3.583 -1.836 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.018 4.762 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.946 3.530 -3.759 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.396 5.996 -2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.329 6.144 -4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.150 5.477 -5.404 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.665 3.868 -4.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.680 3.724 -4.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.136 4.774 -2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.967 5.392 -4.137 1.00 0.00 H new ATOM 267 N ILE A 15 -6.430 3.890 1.378 1.00 0.00 N ATOM 268 CA ILE A 15 -7.474 3.681 2.371 1.00 0.00 C ATOM 269 C ILE A 15 -7.626 4.914 3.253 1.00 0.00 C ATOM 270 O ILE A 15 -8.725 5.239 3.700 1.00 0.00 O ATOM 271 CB ILE A 15 -7.179 2.456 3.258 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.871 1.233 2.391 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.354 2.172 4.183 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.400 0.033 3.183 1.00 0.00 C ATOM 0 H ILE A 15 -5.588 3.334 1.526 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.402 3.500 1.829 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.305 2.675 3.871 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.766 0.960 1.831 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.107 1.499 1.661 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.128 1.304 4.802 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.531 3.037 4.822 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.245 1.972 3.588 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.201 -0.796 2.504 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.487 0.288 3.722 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.172 -0.259 3.895 1.00 0.00 H new ATOM 286 N GLN A 16 -6.514 5.603 3.490 1.00 0.00 N ATOM 287 CA GLN A 16 -6.528 6.807 4.309 1.00 0.00 C ATOM 288 C GLN A 16 -7.193 7.951 3.555 1.00 0.00 C ATOM 289 O GLN A 16 -7.845 8.808 4.152 1.00 0.00 O ATOM 290 CB GLN A 16 -5.104 7.199 4.709 1.00 0.00 C ATOM 291 CG GLN A 16 -4.656 6.596 6.030 1.00 0.00 C ATOM 292 CD GLN A 16 -3.161 6.350 6.081 1.00 0.00 C ATOM 293 OE1 GLN A 16 -2.379 7.262 6.351 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.755 5.112 5.822 1.00 0.00 N ATOM 0 H GLN A 16 -5.595 5.348 3.127 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.100 6.602 5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.416 6.886 3.924 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.040 8.285 4.774 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.939 7.263 6.844 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.181 5.655 6.192 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.438 4.387 5.603 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.760 4.887 5.842 1.00 0.00 H new ATOM 303 N ASN A 17 -7.034 7.952 2.235 1.00 0.00 N ATOM 304 CA ASN A 17 -7.629 8.983 1.395 1.00 0.00 C ATOM 305 C ASN A 17 -9.128 8.744 1.241 1.00 0.00 C ATOM 306 O ASN A 17 -9.900 9.683 1.044 1.00 0.00 O ATOM 307 CB ASN A 17 -6.954 9.007 0.022 1.00 0.00 C ATOM 308 CG ASN A 17 -6.111 10.250 -0.186 1.00 0.00 C ATOM 309 OD1 ASN A 17 -6.289 11.256 0.500 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.187 10.186 -1.138 1.00 0.00 N ATOM 0 H ASN A 17 -6.498 7.250 1.725 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.478 9.950 1.875 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.326 8.123 -0.086 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.716 8.954 -0.755 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.590 10.992 -1.324 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.074 9.331 -1.683 1.00 0.00 H new ATOM 317 N TRP A 18 -9.532 7.480 1.336 1.00 0.00 N ATOM 318 CA TRP A 18 -10.938 7.116 1.212 1.00 0.00 C ATOM 319 C TRP A 18 -11.656 7.262 2.550 1.00 0.00 C ATOM 320 O TRP A 18 -12.857 7.528 2.595 1.00 0.00 O ATOM 321 CB TRP A 18 -11.071 5.679 0.703 1.00 0.00 C ATOM 322 CG TRP A 18 -12.227 5.483 -0.230 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.415 6.156 -0.215 1.00 0.00 C ATOM 324 CD2 TRP A 18 -12.306 4.551 -1.314 1.00 0.00 C ATOM 325 NE1 TRP A 18 -14.227 5.699 -1.225 1.00 0.00 N ATOM 326 CE2 TRP A 18 -13.569 4.714 -1.913 1.00 0.00 C ATOM 327 CE3 TRP A 18 -11.430 3.594 -1.837 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -13.977 3.956 -3.008 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -11.837 2.843 -2.923 1.00 0.00 C ATOM 330 CH2 TRP A 18 -13.100 3.028 -3.499 1.00 0.00 C ATOM 0 H TRP A 18 -8.905 6.692 1.498 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.402 7.793 0.494 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.150 5.395 0.193 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.184 5.009 1.555 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -13.678 6.933 0.487 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -15.167 6.038 -1.429 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -10.454 3.445 -1.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -14.951 4.096 -3.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -11.170 2.100 -3.335 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -13.388 2.426 -4.348 1.00 0.00 H new ATOM 341 N LYS A 19 -10.913 7.087 3.640 1.00 0.00 N ATOM 342 CA LYS A 19 -11.482 7.200 4.978 1.00 0.00 C ATOM 343 C LYS A 19 -11.736 8.661 5.338 1.00 0.00 C ATOM 344 O LYS A 19 -11.359 9.569 4.598 1.00 0.00 O ATOM 345 CB LYS A 19 -10.548 6.560 6.008 1.00 0.00 C ATOM 346 CG LYS A 19 -10.977 5.165 6.432 1.00 0.00 C ATOM 347 CD LYS A 19 -12.339 5.183 7.107 1.00 0.00 C ATOM 348 CE LYS A 19 -12.552 3.947 7.966 1.00 0.00 C ATOM 349 NZ LYS A 19 -13.963 3.475 7.921 1.00 0.00 N ATOM 0 H LYS A 19 -9.917 6.867 3.622 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.436 6.672 4.988 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.541 6.511 5.593 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.499 7.200 6.889 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.011 4.512 5.560 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.237 4.747 7.114 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.428 6.076 7.725 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.121 5.240 6.350 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.892 3.150 7.625 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.277 4.170 8.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.066 2.631 8.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.592 4.226 8.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.219 3.238 6.941 1.00 0.00 H new HETATM 363 N NH2 A 20 -12.377 8.883 6.480 1.00 0.00 N TER 366 NH2 A 20