USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 PHE N :NH3+ 179:sc= 0.22 (180deg=0.196) USER MOD Single : A 3 HIS : no HD1:sc= -0.123 K(o=-0.12,f=-0.66) USER MOD Single : A 4 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.0078) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 87:sc= -0.251! USER MOD Single : A 17 HIS : no HD1:sc= -1.74 K(o=-1.7,f=-0.54) USER MOD Single : A 21 THR OG1 : rot 72:sc= 0.79 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.710 14.666 -2.004 1.00 0.00 N ATOM 2 CA PHE A 1 -2.050 13.349 -2.240 1.00 0.00 C ATOM 3 C PHE A 1 -1.344 12.876 -0.966 1.00 0.00 C ATOM 4 O PHE A 1 -0.951 11.732 -0.852 1.00 0.00 O ATOM 5 CB PHE A 1 -1.032 13.610 -3.351 1.00 0.00 C ATOM 6 CG PHE A 1 -1.739 14.174 -4.560 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.637 13.378 -5.280 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.495 15.493 -4.962 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.293 13.900 -6.401 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.149 16.016 -6.083 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.049 15.219 -6.803 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.171 14.985 -2.880 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.423 14.567 -1.253 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.996 15.365 -1.714 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.764 12.572 -2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -0.270 14.308 -3.004 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.520 12.684 -3.615 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.824 12.360 -4.971 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.802 16.107 -4.406 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.987 13.286 -6.956 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.960 17.033 -6.393 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.555 15.622 -7.668 1.00 0.00 H new ATOM 23 N PHE A 2 -1.182 13.747 -0.008 1.00 0.00 N ATOM 24 CA PHE A 2 -0.500 13.344 1.256 1.00 0.00 C ATOM 25 C PHE A 2 -1.116 12.055 1.802 1.00 0.00 C ATOM 26 O PHE A 2 -0.429 11.193 2.314 1.00 0.00 O ATOM 27 CB PHE A 2 -0.739 14.506 2.222 1.00 0.00 C ATOM 28 CG PHE A 2 0.556 14.863 2.911 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.686 15.189 2.151 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.627 14.871 4.309 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.887 15.522 2.790 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.828 15.204 4.948 1.00 0.00 C ATOM 33 CZ PHE A 2 2.958 15.529 4.188 1.00 0.00 C ATOM 0 H PHE A 2 -1.491 14.718 -0.045 1.00 0.00 H new ATOM 0 HA PHE A 2 0.562 13.149 1.109 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.125 15.370 1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.492 14.230 2.960 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.631 15.184 1.072 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.245 14.620 4.895 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.759 15.773 2.204 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.882 15.210 6.027 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.884 15.785 4.680 1.00 0.00 H new ATOM 43 N HIS A 3 -2.407 11.917 1.696 1.00 0.00 N ATOM 44 CA HIS A 3 -3.069 10.682 2.206 1.00 0.00 C ATOM 45 C HIS A 3 -2.559 9.460 1.443 1.00 0.00 C ATOM 46 O HIS A 3 -2.184 8.461 2.025 1.00 0.00 O ATOM 47 CB HIS A 3 -4.561 10.893 1.947 1.00 0.00 C ATOM 48 CG HIS A 3 -5.120 11.841 2.972 1.00 0.00 C ATOM 49 ND1 HIS A 3 -4.378 12.284 4.056 1.00 0.00 N ATOM 50 CD2 HIS A 3 -6.350 12.441 3.091 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.160 13.111 4.773 1.00 0.00 C ATOM 52 NE2 HIS A 3 -6.373 13.242 4.229 1.00 0.00 N ATOM 0 H HIS A 3 -3.034 12.605 1.279 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.862 10.508 3.262 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.714 11.293 0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.087 9.940 1.993 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.174 12.311 2.405 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.845 13.609 5.678 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.149 13.807 4.573 1.00 0.00 H new ATOM 60 N HIS A 4 -2.542 9.534 0.143 1.00 0.00 N ATOM 61 CA HIS A 4 -2.055 8.381 -0.666 1.00 0.00 C ATOM 62 C HIS A 4 -0.787 7.797 -0.046 1.00 0.00 C ATOM 63 O HIS A 4 -0.754 6.659 0.378 1.00 0.00 O ATOM 64 CB HIS A 4 -1.756 8.965 -2.047 1.00 0.00 C ATOM 65 CG HIS A 4 -2.612 8.282 -3.078 1.00 0.00 C ATOM 66 ND1 HIS A 4 -2.107 7.869 -4.301 1.00 0.00 N ATOM 67 CD2 HIS A 4 -3.940 7.932 -3.082 1.00 0.00 C ATOM 68 CE1 HIS A 4 -3.118 7.300 -4.984 1.00 0.00 C ATOM 69 NE2 HIS A 4 -4.257 7.312 -4.287 1.00 0.00 N ATOM 0 H HIS A 4 -2.845 10.345 -0.397 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.785 7.573 -0.714 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.951 10.037 -2.050 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.702 8.832 -2.289 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.633 8.111 -2.273 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.020 6.884 -5.976 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.164 6.946 -4.576 1.00 0.00 H new ATOM 77 N ILE A 5 0.258 8.572 0.011 1.00 0.00 N ATOM 78 CA ILE A 5 1.530 8.068 0.604 1.00 0.00 C ATOM 79 C ILE A 5 1.241 7.280 1.881 1.00 0.00 C ATOM 80 O ILE A 5 1.478 6.090 1.959 1.00 0.00 O ATOM 81 CB ILE A 5 2.343 9.324 0.920 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.493 10.166 -0.350 1.00 0.00 C ATOM 83 CG2 ILE A 5 3.728 8.922 1.430 1.00 0.00 C ATOM 84 CD1 ILE A 5 1.938 11.569 -0.101 1.00 0.00 C ATOM 0 H ILE A 5 0.288 9.534 -0.327 1.00 0.00 H new ATOM 0 HA ILE A 5 2.063 7.396 -0.069 1.00 0.00 H new ATOM 0 HB ILE A 5 1.829 9.906 1.685 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.543 10.225 -0.638 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.961 9.695 -1.176 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.307 9.818 1.655 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.623 8.321 2.334 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.243 8.340 0.665 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.045 12.168 -1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.884 11.501 0.167 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.489 12.039 0.713 1.00 0.00 H new ATOM 96 N PHE A 6 0.732 7.936 2.884 1.00 0.00 N ATOM 97 CA PHE A 6 0.425 7.231 4.162 1.00 0.00 C ATOM 98 C PHE A 6 -0.291 5.908 3.884 1.00 0.00 C ATOM 99 O PHE A 6 -0.205 4.971 4.653 1.00 0.00 O ATOM 100 CB PHE A 6 -0.492 8.185 4.927 1.00 0.00 C ATOM 101 CG PHE A 6 0.342 9.153 5.730 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.845 8.773 6.980 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.613 10.431 5.225 1.00 0.00 C ATOM 104 CE1 PHE A 6 1.617 9.672 7.726 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.386 11.328 5.970 1.00 0.00 C ATOM 106 CZ PHE A 6 1.889 10.948 7.221 1.00 0.00 C ATOM 0 H PHE A 6 0.514 8.932 2.876 1.00 0.00 H new ATOM 0 HA PHE A 6 1.326 6.988 4.725 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.130 8.729 4.231 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.150 7.621 5.588 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.638 7.787 7.369 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.225 10.724 4.261 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.003 9.380 8.692 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.595 12.313 5.581 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.487 11.640 7.796 1.00 0.00 H new ATOM 116 N ARG A 7 -1.000 5.825 2.792 1.00 0.00 N ATOM 117 CA ARG A 7 -1.724 4.561 2.469 1.00 0.00 C ATOM 118 C ARG A 7 -0.752 3.521 1.906 1.00 0.00 C ATOM 119 O ARG A 7 -0.529 2.482 2.495 1.00 0.00 O ATOM 120 CB ARG A 7 -2.757 4.953 1.413 1.00 0.00 C ATOM 121 CG ARG A 7 -3.484 6.225 1.853 1.00 0.00 C ATOM 122 CD ARG A 7 -4.971 5.923 2.037 1.00 0.00 C ATOM 123 NE ARG A 7 -5.657 6.713 0.977 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.097 6.117 -0.098 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.340 5.259 -0.725 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.295 6.379 -0.545 1.00 0.00 N ATOM 0 H ARG A 7 -1.110 6.576 2.110 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.189 4.117 3.350 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.267 5.116 0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.473 4.143 1.272 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.059 6.596 2.786 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.351 7.009 1.108 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.174 4.857 1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.313 6.214 3.030 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.783 7.719 1.091 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.404 5.054 -0.375 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.684 4.794 -1.565 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.887 7.049 -0.054 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.639 5.914 -1.385 1.00 0.00 H new ATOM 140 N ALA A 8 -0.172 3.792 0.769 1.00 0.00 N ATOM 141 CA ALA A 8 0.784 2.819 0.167 1.00 0.00 C ATOM 142 C ALA A 8 1.704 2.241 1.246 1.00 0.00 C ATOM 143 O ALA A 8 1.693 1.057 1.515 1.00 0.00 O ATOM 144 CB ALA A 8 1.591 3.632 -0.847 1.00 0.00 C ATOM 0 H ALA A 8 -0.319 4.646 0.230 1.00 0.00 H new ATOM 0 HA ALA A 8 0.275 1.976 -0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.320 2.985 -1.335 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.918 4.050 -1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.111 4.441 -0.334 1.00 0.00 H new ATOM 150 N ILE A 9 2.502 3.068 1.866 1.00 0.00 N ATOM 151 CA ILE A 9 3.422 2.561 2.926 1.00 0.00 C ATOM 152 C ILE A 9 2.672 1.611 3.865 1.00 0.00 C ATOM 153 O ILE A 9 2.832 0.407 3.802 1.00 0.00 O ATOM 154 CB ILE A 9 3.891 3.814 3.673 1.00 0.00 C ATOM 155 CG1 ILE A 9 5.016 4.486 2.881 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.416 3.426 5.059 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.416 5.346 1.766 1.00 0.00 C ATOM 0 H ILE A 9 2.557 4.070 1.685 1.00 0.00 H new ATOM 0 HA ILE A 9 4.261 1.998 2.517 1.00 0.00 H new ATOM 0 HB ILE A 9 3.052 4.501 3.782 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.623 5.103 3.544 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.677 3.730 2.456 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.748 4.321 5.586 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.621 2.944 5.628 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.253 2.737 4.951 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.218 5.824 1.203 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.828 4.717 1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.774 6.111 2.202 1.00 0.00 H new ATOM 169 N VAL A 10 1.858 2.140 4.736 1.00 0.00 N ATOM 170 CA VAL A 10 1.101 1.265 5.678 1.00 0.00 C ATOM 171 C VAL A 10 0.555 0.039 4.942 1.00 0.00 C ATOM 172 O VAL A 10 0.830 -1.088 5.304 1.00 0.00 O ATOM 173 CB VAL A 10 -0.043 2.136 6.195 1.00 0.00 C ATOM 174 CG1 VAL A 10 -0.988 1.287 7.047 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.527 3.273 7.046 1.00 0.00 C ATOM 0 H VAL A 10 1.684 3.140 4.837 1.00 0.00 H new ATOM 0 HA VAL A 10 1.727 0.893 6.489 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.592 2.553 5.350 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.804 1.909 7.415 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.394 0.477 6.442 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.440 0.869 7.892 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.288 3.895 7.415 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.076 2.856 7.890 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.200 3.879 6.440 1.00 0.00 H new ATOM 185 N HIS A 11 -0.219 0.249 3.913 1.00 0.00 N ATOM 186 CA HIS A 11 -0.784 -0.904 3.157 1.00 0.00 C ATOM 187 C HIS A 11 0.289 -1.977 2.951 1.00 0.00 C ATOM 188 O HIS A 11 0.088 -3.136 3.250 1.00 0.00 O ATOM 189 CB HIS A 11 -1.226 -0.322 1.815 1.00 0.00 C ATOM 190 CG HIS A 11 -2.686 0.034 1.880 1.00 0.00 C ATOM 191 ND1 HIS A 11 -3.659 -0.710 1.229 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.355 1.052 2.514 1.00 0.00 C ATOM 193 CE1 HIS A 11 -4.848 -0.134 1.484 1.00 0.00 C ATOM 194 NE2 HIS A 11 -4.720 0.943 2.263 1.00 0.00 N ATOM 0 H HIS A 11 -0.485 1.169 3.563 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.611 -1.379 3.685 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.635 0.563 1.578 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.052 -1.045 1.018 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.893 1.820 3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.791 -0.498 1.105 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.463 1.555 2.601 1.00 0.00 H new ATOM 202 N VAL A 12 1.430 -1.600 2.443 1.00 0.00 N ATOM 203 CA VAL A 12 2.514 -2.602 2.219 1.00 0.00 C ATOM 204 C VAL A 12 2.828 -3.340 3.521 1.00 0.00 C ATOM 205 O VAL A 12 2.509 -4.501 3.684 1.00 0.00 O ATOM 206 CB VAL A 12 3.726 -1.788 1.767 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.807 -2.731 1.240 1.00 0.00 C ATOM 208 CG2 VAL A 12 3.308 -0.823 0.662 1.00 0.00 C ATOM 0 H VAL A 12 1.660 -0.644 2.173 1.00 0.00 H new ATOM 0 HA VAL A 12 2.230 -3.354 1.483 1.00 0.00 H new ATOM 0 HB VAL A 12 4.119 -1.223 2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.671 -2.150 0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.107 -3.419 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.415 -3.298 0.395 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.172 -0.242 0.340 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.914 -1.387 -0.183 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.539 -0.149 1.039 1.00 0.00 H new ATOM 218 N ALA A 13 3.457 -2.670 4.444 1.00 0.00 N ATOM 219 CA ALA A 13 3.806 -3.321 5.740 1.00 0.00 C ATOM 220 C ALA A 13 2.654 -4.206 6.225 1.00 0.00 C ATOM 221 O ALA A 13 2.866 -5.266 6.776 1.00 0.00 O ATOM 222 CB ALA A 13 4.040 -2.165 6.713 1.00 0.00 C ATOM 0 H ALA A 13 3.746 -1.696 4.358 1.00 0.00 H new ATOM 0 HA ALA A 13 4.680 -3.966 5.652 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.302 -2.562 7.694 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.853 -1.539 6.346 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.131 -1.568 6.795 1.00 0.00 H new ATOM 228 N LYS A 14 1.437 -3.779 6.026 1.00 0.00 N ATOM 229 CA LYS A 14 0.277 -4.599 6.480 1.00 0.00 C ATOM 230 C LYS A 14 -0.014 -5.723 5.480 1.00 0.00 C ATOM 231 O LYS A 14 0.023 -6.891 5.815 1.00 0.00 O ATOM 232 CB LYS A 14 -0.896 -3.621 6.544 1.00 0.00 C ATOM 233 CG LYS A 14 -2.138 -4.349 7.062 1.00 0.00 C ATOM 234 CD LYS A 14 -3.045 -3.356 7.791 1.00 0.00 C ATOM 235 CE LYS A 14 -3.943 -2.644 6.776 1.00 0.00 C ATOM 236 NZ LYS A 14 -4.919 -1.876 7.599 1.00 0.00 N ATOM 0 H LYS A 14 1.195 -2.899 5.570 1.00 0.00 H new ATOM 0 HA LYS A 14 0.465 -5.078 7.441 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.651 -2.785 7.199 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.091 -3.205 5.556 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.676 -4.808 6.232 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.846 -5.154 7.737 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.655 -3.878 8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.442 -2.627 8.333 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.364 -1.983 6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.449 -3.359 6.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.570 -1.360 6.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.461 -2.532 8.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.408 -1.199 8.201 1.00 0.00 H new ATOM 250 N THR A 15 -0.308 -5.379 4.256 1.00 0.00 N ATOM 251 CA THR A 15 -0.608 -6.425 3.234 1.00 0.00 C ATOM 252 C THR A 15 0.585 -7.361 3.050 1.00 0.00 C ATOM 253 O THR A 15 0.478 -8.554 3.239 1.00 0.00 O ATOM 254 CB THR A 15 -0.849 -5.657 1.949 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.543 -4.451 2.234 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.668 -6.513 0.983 1.00 0.00 C ATOM 0 H THR A 15 -0.354 -4.418 3.918 1.00 0.00 H new ATOM 0 HA THR A 15 -1.459 -7.040 3.527 1.00 0.00 H new ATOM 0 HB THR A 15 0.109 -5.416 1.488 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.899 -3.749 2.461 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.839 -5.958 0.061 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.124 -7.430 0.759 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.626 -6.762 1.440 1.00 0.00 H new ATOM 264 N ILE A 16 1.722 -6.836 2.677 1.00 0.00 N ATOM 265 CA ILE A 16 2.911 -7.716 2.487 1.00 0.00 C ATOM 266 C ILE A 16 3.001 -8.687 3.655 1.00 0.00 C ATOM 267 O ILE A 16 3.224 -9.867 3.481 1.00 0.00 O ATOM 268 CB ILE A 16 4.116 -6.771 2.469 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.916 -5.691 1.398 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.384 -7.568 2.153 1.00 0.00 C ATOM 271 CD1 ILE A 16 3.302 -6.311 0.142 1.00 0.00 C ATOM 0 H ILE A 16 1.878 -5.844 2.497 1.00 0.00 H new ATOM 0 HA ILE A 16 2.860 -8.306 1.572 1.00 0.00 H new ATOM 0 HB ILE A 16 4.213 -6.297 3.446 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.267 -4.903 1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.871 -5.226 1.155 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.242 -6.896 2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.533 -8.332 2.916 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.281 -8.044 1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.163 -5.539 -0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.967 -7.082 -0.246 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.338 -6.755 0.389 1.00 0.00 H new ATOM 283 N HIS A 17 2.803 -8.200 4.843 1.00 0.00 N ATOM 284 CA HIS A 17 2.851 -9.101 6.022 1.00 0.00 C ATOM 285 C HIS A 17 1.584 -9.950 6.055 1.00 0.00 C ATOM 286 O HIS A 17 1.565 -11.036 6.600 1.00 0.00 O ATOM 287 CB HIS A 17 2.921 -8.180 7.240 1.00 0.00 C ATOM 288 CG HIS A 17 4.357 -7.835 7.526 1.00 0.00 C ATOM 289 ND1 HIS A 17 5.375 -8.769 7.425 1.00 0.00 N ATOM 290 CD2 HIS A 17 4.960 -6.664 7.913 1.00 0.00 C ATOM 291 CE1 HIS A 17 6.527 -8.150 7.745 1.00 0.00 C ATOM 292 NE2 HIS A 17 6.330 -6.865 8.051 1.00 0.00 N ATOM 0 H HIS A 17 2.610 -7.220 5.049 1.00 0.00 H new ATOM 0 HA HIS A 17 3.702 -9.781 5.997 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.347 -7.272 7.056 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.474 -8.669 8.105 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.449 -5.728 8.084 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.493 -8.634 7.753 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.032 -6.179 8.327 1.00 0.00 H new ATOM 300 N ARG A 18 0.525 -9.476 5.452 1.00 0.00 N ATOM 301 CA ARG A 18 -0.728 -10.278 5.432 1.00 0.00 C ATOM 302 C ARG A 18 -0.614 -11.338 4.340 1.00 0.00 C ATOM 303 O ARG A 18 -0.945 -12.490 4.536 1.00 0.00 O ATOM 304 CB ARG A 18 -1.840 -9.282 5.108 1.00 0.00 C ATOM 305 CG ARG A 18 -3.117 -10.041 4.745 1.00 0.00 C ATOM 306 CD ARG A 18 -4.192 -9.045 4.303 1.00 0.00 C ATOM 307 NE ARG A 18 -4.370 -9.291 2.846 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.088 -8.470 2.128 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.155 -7.207 2.451 1.00 0.00 N ATOM 310 NH2 ARG A 18 -5.737 -8.912 1.085 1.00 0.00 N ATOM 0 H ARG A 18 0.476 -8.575 4.977 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.923 -10.790 6.374 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.022 -8.633 5.964 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.538 -8.641 4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.915 -10.754 3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.468 -10.615 5.602 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.124 -9.203 4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.881 -8.018 4.495 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.931 -10.101 2.408 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.646 -6.861 3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.716 -6.566 1.890 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.683 -9.898 0.831 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.298 -8.271 0.524 1.00 0.00 H new ATOM 324 N LEU A 19 -0.121 -10.955 3.195 1.00 0.00 N ATOM 325 CA LEU A 19 0.045 -11.935 2.091 1.00 0.00 C ATOM 326 C LEU A 19 1.187 -12.888 2.436 1.00 0.00 C ATOM 327 O LEU A 19 1.103 -14.081 2.219 1.00 0.00 O ATOM 328 CB LEU A 19 0.399 -11.095 0.863 1.00 0.00 C ATOM 329 CG LEU A 19 -0.515 -11.480 -0.299 1.00 0.00 C ATOM 330 CD1 LEU A 19 -0.381 -12.978 -0.582 1.00 0.00 C ATOM 331 CD2 LEU A 19 -1.967 -11.159 0.067 1.00 0.00 C ATOM 0 H LEU A 19 0.174 -10.003 2.978 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.848 -12.537 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.289 -10.035 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.442 -11.255 0.588 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.229 -10.916 -1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.034 -13.251 -1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.652 -13.208 -0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.666 -13.543 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.620 -11.433 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.251 -11.723 0.955 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.064 -10.092 0.268 1.00 0.00 H new ATOM 343 N VAL A 20 2.251 -12.368 2.982 1.00 0.00 N ATOM 344 CA VAL A 20 3.397 -13.246 3.353 1.00 0.00 C ATOM 345 C VAL A 20 2.981 -14.196 4.480 1.00 0.00 C ATOM 346 O VAL A 20 3.498 -15.289 4.606 1.00 0.00 O ATOM 347 CB VAL A 20 4.496 -12.293 3.825 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.542 -13.073 4.624 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.166 -11.645 2.611 1.00 0.00 C ATOM 0 H VAL A 20 2.377 -11.377 3.187 1.00 0.00 H new ATOM 0 HA VAL A 20 3.733 -13.865 2.521 1.00 0.00 H new ATOM 0 HB VAL A 20 4.057 -11.520 4.456 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.325 -12.393 4.960 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.068 -13.536 5.489 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.980 -13.846 3.993 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.949 -10.966 2.947 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.603 -12.419 1.980 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.423 -11.088 2.040 1.00 0.00 H new ATOM 359 N THR A 21 2.050 -13.790 5.301 1.00 0.00 N ATOM 360 CA THR A 21 1.605 -14.676 6.417 1.00 0.00 C ATOM 361 C THR A 21 0.622 -15.728 5.898 1.00 0.00 C ATOM 362 O THR A 21 0.552 -16.830 6.403 1.00 0.00 O ATOM 363 CB THR A 21 0.917 -13.743 7.415 1.00 0.00 C ATOM 364 OG1 THR A 21 1.883 -12.880 7.998 1.00 0.00 O ATOM 365 CG2 THR A 21 0.244 -14.572 8.511 1.00 0.00 C ATOM 0 H THR A 21 1.579 -12.887 5.248 1.00 0.00 H new ATOM 0 HA THR A 21 2.436 -15.216 6.871 1.00 0.00 H new ATOM 0 HB THR A 21 0.164 -13.149 6.897 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.170 -12.216 7.337 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.246 -13.906 9.222 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.497 -15.234 8.063 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.995 -15.167 9.030 1.00 0.00 H new ATOM 373 N GLY A 22 -0.136 -15.395 4.890 1.00 0.00 N ATOM 374 CA GLY A 22 -1.112 -16.375 4.336 1.00 0.00 C ATOM 375 C GLY A 22 -2.479 -16.165 4.991 1.00 0.00 C ATOM 376 O GLY A 22 -2.609 -15.224 5.756 1.00 0.00 O ATOM 377 OXT GLY A 22 -3.372 -16.949 4.716 1.00 0.00 O ATOM 0 H GLY A 22 -0.122 -14.487 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.192 -16.252 3.256 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.764 -17.392 4.516 1.00 0.00 H new TER 381 GLY A 22