USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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+ 157:sc= -0.051 (180deg=-0.33) USER MOD Single : A 3 HIS : no HE2:sc= -0.304 K(o=-0.3,f=-0.91) USER MOD Single : A 4 HIS : no HD1:sc= -0.223 X(o=-0.22,f=-0.05) USER MOD Single : A 11 HIS : no HD1:sc= -2.63! K(o=-2.6!,f=-1) USER MOD Single : A 14 LYS NZ :NH3+ -126:sc=-0.00646 (180deg=-0.31) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.59! USER MOD Single : A 17 HIS : no HD1:sc= -4.51! C(o=-4.5!,f=-2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -3.265 6.791 15.264 1.00 0.00 N ATOM 2 CA PHE A 1 -2.573 7.936 15.924 1.00 0.00 C ATOM 3 C PHE A 1 -1.251 8.238 15.213 1.00 0.00 C ATOM 4 O PHE A 1 -1.175 9.103 14.362 1.00 0.00 O ATOM 5 CB PHE A 1 -2.317 7.471 17.357 1.00 0.00 C ATOM 6 CG PHE A 1 -3.431 7.958 18.252 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.731 8.079 17.749 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.163 8.290 19.586 1.00 0.00 C ATOM 9 CE1 PHE A 1 -5.764 8.530 18.579 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.196 8.741 20.416 1.00 0.00 C ATOM 11 CZ PHE A 1 -5.496 8.862 19.913 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.921 6.347 15.938 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.797 7.135 14.439 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.561 6.091 14.954 1.00 0.00 H new ATOM 0 HA PHE A 1 -3.166 8.850 15.892 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.257 6.383 17.392 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.359 7.854 17.709 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.938 7.824 16.720 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.159 8.198 19.974 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -6.768 8.622 18.191 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.989 8.996 21.445 1.00 0.00 H new ATOM 0 HZ PHE A 1 -6.293 9.211 20.553 1.00 0.00 H new ATOM 23 N PHE A 2 -0.208 7.531 15.555 1.00 0.00 N ATOM 24 CA PHE A 2 1.108 7.777 14.901 1.00 0.00 C ATOM 25 C PHE A 2 1.158 7.090 13.533 1.00 0.00 C ATOM 26 O PHE A 2 2.083 6.365 13.226 1.00 0.00 O ATOM 27 CB PHE A 2 2.140 7.164 15.848 1.00 0.00 C ATOM 28 CG PHE A 2 3.503 7.198 15.200 1.00 0.00 C ATOM 29 CD1 PHE A 2 3.839 8.240 14.326 1.00 0.00 C ATOM 30 CD2 PHE A 2 4.432 6.186 15.473 1.00 0.00 C ATOM 31 CE1 PHE A 2 5.104 8.268 13.726 1.00 0.00 C ATOM 32 CE2 PHE A 2 5.696 6.216 14.874 1.00 0.00 C ATOM 33 CZ PHE A 2 6.032 7.258 13.999 1.00 0.00 C ATOM 0 H PHE A 2 -0.211 6.793 16.260 1.00 0.00 H new ATOM 0 HA PHE A 2 1.292 8.837 14.728 1.00 0.00 H new ATOM 0 HB2 PHE A 2 2.159 7.715 16.788 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.865 6.137 16.087 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.123 9.021 14.115 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.173 5.382 16.146 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.363 9.071 13.052 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.413 5.436 15.086 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.007 7.281 13.536 1.00 0.00 H new ATOM 43 N HIS A 3 0.171 7.313 12.710 1.00 0.00 N ATOM 44 CA HIS A 3 0.165 6.672 11.364 1.00 0.00 C ATOM 45 C HIS A 3 -0.249 7.689 10.297 1.00 0.00 C ATOM 46 O HIS A 3 -0.565 7.337 9.178 1.00 0.00 O ATOM 47 CB HIS A 3 -0.867 5.549 11.462 1.00 0.00 C ATOM 48 CG HIS A 3 -0.390 4.361 10.673 1.00 0.00 C ATOM 49 ND1 HIS A 3 -0.242 3.106 11.243 1.00 0.00 N ATOM 50 CD2 HIS A 3 -0.020 4.220 9.358 1.00 0.00 C ATOM 51 CE1 HIS A 3 0.197 2.274 10.282 1.00 0.00 C ATOM 52 NE2 HIS A 3 0.350 2.902 9.113 1.00 0.00 N ATOM 0 H HIS A 3 -0.631 7.911 12.910 1.00 0.00 H new ATOM 0 HA HIS A 3 1.149 6.297 11.082 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.019 5.270 12.505 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.829 5.890 11.080 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -0.432 2.859 12.214 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.017 5.013 8.625 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.401 1.225 10.437 1.00 0.00 H new ATOM 60 N HIS A 4 -0.251 8.950 10.636 1.00 0.00 N ATOM 61 CA HIS A 4 -0.644 9.988 9.643 1.00 0.00 C ATOM 62 C HIS A 4 0.548 10.891 9.320 1.00 0.00 C ATOM 63 O HIS A 4 0.690 11.379 8.216 1.00 0.00 O ATOM 64 CB HIS A 4 -1.751 10.787 10.331 1.00 0.00 C ATOM 65 CG HIS A 4 -3.065 10.116 10.106 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.258 10.606 10.613 1.00 0.00 N ATOM 67 CD2 HIS A 4 -3.381 8.986 9.424 1.00 0.00 C ATOM 68 CE1 HIS A 4 -5.234 9.765 10.225 1.00 0.00 C ATOM 69 NE2 HIS A 4 -4.752 8.755 9.494 1.00 0.00 N ATOM 0 H HIS A 4 0.003 9.305 11.558 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.976 9.555 8.700 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.548 10.863 11.399 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.778 11.803 9.938 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.673 8.358 8.903 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.278 9.890 10.473 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.274 7.984 9.078 1.00 0.00 H new ATOM 77 N ILE A 5 1.404 11.121 10.276 1.00 0.00 N ATOM 78 CA ILE A 5 2.584 11.994 10.032 1.00 0.00 C ATOM 79 C ILE A 5 3.734 11.182 9.430 1.00 0.00 C ATOM 80 O ILE A 5 4.596 11.712 8.757 1.00 0.00 O ATOM 81 CB ILE A 5 2.967 12.526 11.412 1.00 0.00 C ATOM 82 CG1 ILE A 5 3.615 11.408 12.233 1.00 0.00 C ATOM 83 CG2 ILE A 5 1.713 13.020 12.135 1.00 0.00 C ATOM 84 CD1 ILE A 5 5.120 11.664 12.345 1.00 0.00 C ATOM 0 H ILE A 5 1.336 10.740 11.220 1.00 0.00 H new ATOM 0 HA ILE A 5 2.366 12.797 9.328 1.00 0.00 H new ATOM 0 HB ILE A 5 3.672 13.349 11.297 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.168 11.365 13.226 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.434 10.443 11.760 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.986 13.400 13.120 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.249 13.817 11.555 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.009 12.196 12.247 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.582 10.868 12.929 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.561 11.685 11.348 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.291 12.622 12.837 1.00 0.00 H new ATOM 96 N PHE A 6 3.758 9.901 9.671 1.00 0.00 N ATOM 97 CA PHE A 6 4.855 9.058 9.118 1.00 0.00 C ATOM 98 C PHE A 6 4.358 8.265 7.906 1.00 0.00 C ATOM 99 O PHE A 6 3.174 8.045 7.743 1.00 0.00 O ATOM 100 CB PHE A 6 5.237 8.111 10.256 1.00 0.00 C ATOM 101 CG PHE A 6 6.734 8.132 10.450 1.00 0.00 C ATOM 102 CD1 PHE A 6 7.349 9.249 11.027 1.00 0.00 C ATOM 103 CD2 PHE A 6 7.506 7.034 10.051 1.00 0.00 C ATOM 104 CE1 PHE A 6 8.737 9.267 11.208 1.00 0.00 C ATOM 105 CE2 PHE A 6 8.894 7.053 10.231 1.00 0.00 C ATOM 106 CZ PHE A 6 9.510 8.169 10.810 1.00 0.00 C ATOM 0 H PHE A 6 3.065 9.401 10.227 1.00 0.00 H new ATOM 0 HA PHE A 6 5.702 9.655 8.780 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.736 8.412 11.176 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.904 7.099 10.028 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.753 10.096 11.332 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.031 6.173 9.605 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.212 10.128 11.655 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.490 6.207 9.923 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.581 8.183 10.950 1.00 0.00 H new ATOM 116 N ARG A 7 5.258 7.835 7.061 1.00 0.00 N ATOM 117 CA ARG A 7 4.856 7.050 5.855 1.00 0.00 C ATOM 118 C ARG A 7 3.563 7.610 5.250 1.00 0.00 C ATOM 119 O ARG A 7 3.183 8.731 5.526 1.00 0.00 O ATOM 120 CB ARG A 7 4.647 5.623 6.365 1.00 0.00 C ATOM 121 CG ARG A 7 3.370 5.552 7.204 1.00 0.00 C ATOM 122 CD ARG A 7 2.980 4.088 7.417 1.00 0.00 C ATOM 123 NE ARG A 7 3.503 3.745 8.769 1.00 0.00 N ATOM 124 CZ ARG A 7 4.252 2.690 8.930 1.00 0.00 C ATOM 125 NH1 ARG A 7 5.541 2.769 8.739 1.00 0.00 N ATOM 126 NH2 ARG A 7 3.714 1.555 9.283 1.00 0.00 N ATOM 0 H ARG A 7 6.261 7.995 7.155 1.00 0.00 H new ATOM 0 HA ARG A 7 5.607 7.095 5.066 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.579 4.933 5.524 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.503 5.312 6.963 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.526 6.041 8.165 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.562 6.085 6.702 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.899 3.956 7.366 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.416 3.447 6.650 1.00 0.00 H new ATOM 0 HE ARG A 7 3.275 4.336 9.569 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.962 3.656 8.464 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.127 1.944 8.865 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.707 1.493 9.433 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.300 0.730 9.409 1.00 0.00 H new ATOM 140 N PRO A 8 2.929 6.805 4.439 1.00 0.00 N ATOM 141 CA PRO A 8 1.666 7.267 3.810 1.00 0.00 C ATOM 142 C PRO A 8 0.506 6.358 4.229 1.00 0.00 C ATOM 143 O PRO A 8 0.574 5.678 5.234 1.00 0.00 O ATOM 144 CB PRO A 8 1.934 7.152 2.313 1.00 0.00 C ATOM 145 CG PRO A 8 2.992 6.107 2.181 1.00 0.00 C ATOM 146 CD PRO A 8 3.765 6.071 3.475 1.00 0.00 C ATOM 0 HA PRO A 8 1.388 8.279 4.104 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.031 6.868 1.773 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.267 8.104 1.899 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.545 5.134 1.975 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.654 6.337 1.346 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.938 5.046 3.803 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.743 6.539 3.364 1.00 0.00 H new ATOM 154 N ILE A 9 -0.555 6.336 3.470 1.00 0.00 N ATOM 155 CA ILE A 9 -1.711 5.466 3.833 1.00 0.00 C ATOM 156 C ILE A 9 -1.415 4.008 3.440 1.00 0.00 C ATOM 157 O ILE A 9 -2.206 3.346 2.798 1.00 0.00 O ATOM 158 CB ILE A 9 -2.897 6.044 3.045 1.00 0.00 C ATOM 159 CG1 ILE A 9 -4.208 5.703 3.763 1.00 0.00 C ATOM 160 CG2 ILE A 9 -2.926 5.474 1.623 1.00 0.00 C ATOM 161 CD1 ILE A 9 -4.273 4.200 4.039 1.00 0.00 C ATOM 0 H ILE A 9 -0.672 6.881 2.616 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.918 5.453 4.903 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.783 7.126 2.986 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.275 6.257 4.699 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.058 6.007 3.151 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.772 5.894 1.080 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.000 5.732 1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.026 4.390 1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.207 3.964 4.549 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.227 3.655 3.096 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.432 3.909 4.668 1.00 0.00 H new ATOM 173 N VAL A 10 -0.276 3.503 3.828 1.00 0.00 N ATOM 174 CA VAL A 10 0.077 2.096 3.483 1.00 0.00 C ATOM 175 C VAL A 10 -0.631 1.127 4.433 1.00 0.00 C ATOM 176 O VAL A 10 -0.512 -0.075 4.305 1.00 0.00 O ATOM 177 CB VAL A 10 1.588 2.015 3.675 1.00 0.00 C ATOM 178 CG1 VAL A 10 1.931 2.332 5.131 1.00 0.00 C ATOM 179 CG2 VAL A 10 2.070 0.602 3.335 1.00 0.00 C ATOM 0 H VAL A 10 0.427 4.005 4.370 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.225 1.829 2.470 1.00 0.00 H new ATOM 0 HB VAL A 10 2.078 2.734 3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.010 2.275 5.271 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.586 3.337 5.376 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.441 1.611 5.785 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.150 0.543 3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.581 -0.117 3.992 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.823 0.373 2.298 1.00 0.00 H new ATOM 189 N HIS A 11 -1.361 1.641 5.385 1.00 0.00 N ATOM 190 CA HIS A 11 -2.074 0.750 6.347 1.00 0.00 C ATOM 191 C HIS A 11 -2.673 -0.446 5.614 1.00 0.00 C ATOM 192 O HIS A 11 -2.079 -1.504 5.553 1.00 0.00 O ATOM 193 CB HIS A 11 -3.166 1.626 6.962 1.00 0.00 C ATOM 194 CG HIS A 11 -3.941 0.830 7.975 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.344 1.370 9.186 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.395 -0.467 7.975 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.009 0.411 9.857 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.069 -0.728 9.164 1.00 0.00 N ATOM 0 H HIS A 11 -1.495 2.640 5.539 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.410 0.343 7.110 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.721 2.501 7.436 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.835 1.991 6.183 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.251 -1.176 7.174 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.442 0.547 10.837 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.513 -1.602 9.445 1.00 0.00 H new ATOM 206 N VAL A 12 -3.838 -0.301 5.052 1.00 0.00 N ATOM 207 CA VAL A 12 -4.434 -1.455 4.330 1.00 0.00 C ATOM 208 C VAL A 12 -3.423 -2.013 3.335 1.00 0.00 C ATOM 209 O VAL A 12 -3.514 -3.152 2.925 1.00 0.00 O ATOM 210 CB VAL A 12 -5.675 -0.937 3.611 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.847 -0.959 4.587 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.445 0.491 3.105 1.00 0.00 C ATOM 0 H VAL A 12 -4.396 0.553 5.060 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.703 -2.260 5.015 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.890 -1.572 2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.743 -0.591 4.088 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.016 -1.980 4.930 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.621 -0.322 5.442 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.341 0.845 2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.226 1.145 3.949 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.604 0.500 2.411 1.00 0.00 H new ATOM 222 N GLY A 13 -2.442 -1.231 2.961 1.00 0.00 N ATOM 223 CA GLY A 13 -1.409 -1.750 2.019 1.00 0.00 C ATOM 224 C GLY A 13 -1.024 -3.143 2.503 1.00 0.00 C ATOM 225 O GLY A 13 -0.880 -4.073 1.733 1.00 0.00 O ATOM 0 H GLY A 13 -2.313 -0.266 3.264 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.799 -1.789 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.539 -1.094 2.001 1.00 0.00 H new ATOM 229 N LYS A 14 -0.910 -3.295 3.795 1.00 0.00 N ATOM 230 CA LYS A 14 -0.597 -4.625 4.370 1.00 0.00 C ATOM 231 C LYS A 14 -1.891 -5.436 4.440 1.00 0.00 C ATOM 232 O LYS A 14 -1.892 -6.642 4.288 1.00 0.00 O ATOM 233 CB LYS A 14 -0.053 -4.337 5.769 1.00 0.00 C ATOM 234 CG LYS A 14 1.253 -3.547 5.658 1.00 0.00 C ATOM 235 CD LYS A 14 2.275 -4.104 6.652 1.00 0.00 C ATOM 236 CE LYS A 14 3.541 -3.247 6.617 1.00 0.00 C ATOM 237 NZ LYS A 14 3.204 -2.027 7.402 1.00 0.00 N ATOM 0 H LYS A 14 -1.022 -2.546 4.478 1.00 0.00 H new ATOM 0 HA LYS A 14 0.123 -5.194 3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.785 -3.771 6.345 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.119 -5.272 6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.645 -3.613 4.643 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.070 -2.492 5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.854 -4.109 7.658 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.516 -5.137 6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.388 -3.776 7.054 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.818 -2.994 5.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.396 -1.181 6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.197 -2.048 7.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.783 -1.999 8.265 1.00 0.00 H new ATOM 251 N THR A 15 -3.002 -4.777 4.660 1.00 0.00 N ATOM 252 CA THR A 15 -4.297 -5.514 4.721 1.00 0.00 C ATOM 253 C THR A 15 -4.450 -6.378 3.468 1.00 0.00 C ATOM 254 O THR A 15 -4.184 -7.563 3.483 1.00 0.00 O ATOM 255 CB THR A 15 -5.392 -4.448 4.765 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.435 -3.872 6.063 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.737 -5.104 4.453 1.00 0.00 C ATOM 0 H THR A 15 -3.066 -3.769 4.799 1.00 0.00 H new ATOM 0 HA THR A 15 -4.352 -6.169 5.590 1.00 0.00 H new ATOM 0 HB THR A 15 -5.183 -3.670 4.031 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.349 -3.580 6.261 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.525 -4.351 4.482 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.701 -5.553 3.461 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.946 -5.876 5.194 1.00 0.00 H new ATOM 265 N ILE A 16 -4.872 -5.791 2.378 1.00 0.00 N ATOM 266 CA ILE A 16 -5.029 -6.581 1.128 1.00 0.00 C ATOM 267 C ILE A 16 -3.793 -7.455 0.925 1.00 0.00 C ATOM 268 O ILE A 16 -3.866 -8.533 0.370 1.00 0.00 O ATOM 269 CB ILE A 16 -5.156 -5.545 0.012 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.952 -4.601 0.048 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.441 -4.738 0.208 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.724 -4.013 -1.346 1.00 0.00 C ATOM 0 H ILE A 16 -5.113 -4.803 2.303 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.894 -7.244 1.152 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.189 -6.054 -0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.125 -3.801 0.768 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.063 -5.140 0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.532 -3.999 -0.588 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.300 -5.409 0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.408 -4.231 1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.867 -3.340 -1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.533 -4.819 -2.054 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.610 -3.460 -1.657 1.00 0.00 H new ATOM 284 N HIS A 17 -2.658 -7.006 1.392 1.00 0.00 N ATOM 285 CA HIS A 17 -1.422 -7.819 1.248 1.00 0.00 C ATOM 286 C HIS A 17 -1.543 -9.060 2.120 1.00 0.00 C ATOM 287 O HIS A 17 -1.054 -10.119 1.784 1.00 0.00 O ATOM 288 CB HIS A 17 -0.288 -6.915 1.737 1.00 0.00 C ATOM 289 CG HIS A 17 0.974 -7.722 1.887 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.183 -7.307 1.352 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.230 -8.918 2.511 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.104 -8.239 1.661 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.576 -9.243 2.367 1.00 0.00 N ATOM 0 H HIS A 17 -2.537 -6.111 1.866 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.246 -8.152 0.225 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.129 -6.100 1.030 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.557 -6.461 2.691 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.498 -9.516 3.034 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.143 -8.182 1.373 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.056 -10.069 2.724 1.00 0.00 H new ATOM 301 N ARG A 18 -2.200 -8.941 3.238 1.00 0.00 N ATOM 302 CA ARG A 18 -2.355 -10.124 4.124 1.00 0.00 C ATOM 303 C ARG A 18 -3.348 -11.105 3.506 1.00 0.00 C ATOM 304 O ARG A 18 -3.447 -12.245 3.915 1.00 0.00 O ATOM 305 CB ARG A 18 -2.896 -9.570 5.438 1.00 0.00 C ATOM 306 CG ARG A 18 -3.127 -10.727 6.406 1.00 0.00 C ATOM 307 CD ARG A 18 -4.517 -11.321 6.165 1.00 0.00 C ATOM 308 NE ARG A 18 -5.345 -10.844 7.307 1.00 0.00 N ATOM 309 CZ ARG A 18 -6.644 -10.962 7.265 1.00 0.00 C ATOM 310 NH1 ARG A 18 -7.188 -11.984 6.662 1.00 0.00 N ATOM 311 NH2 ARG A 18 -7.401 -10.058 7.827 1.00 0.00 N ATOM 0 H ARG A 18 -2.634 -8.081 3.575 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.418 -10.661 4.269 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.191 -8.857 5.865 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.828 -9.032 5.265 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.363 -11.492 6.265 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.042 -10.377 7.435 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.929 -10.987 5.213 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.480 -12.410 6.132 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.897 -10.425 8.122 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.598 -12.691 6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.203 -12.076 6.629 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.977 -9.259 8.299 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.416 -10.151 7.794 1.00 0.00 H new ATOM 325 N LEU A 19 -4.087 -10.672 2.522 1.00 0.00 N ATOM 326 CA LEU A 19 -5.072 -11.587 1.882 1.00 0.00 C ATOM 327 C LEU A 19 -4.452 -12.251 0.656 1.00 0.00 C ATOM 328 O LEU A 19 -4.802 -13.356 0.293 1.00 0.00 O ATOM 329 CB LEU A 19 -6.248 -10.694 1.487 1.00 0.00 C ATOM 330 CG LEU A 19 -7.054 -10.331 2.735 1.00 0.00 C ATOM 331 CD1 LEU A 19 -6.573 -8.984 3.277 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.538 -10.233 2.372 1.00 0.00 C ATOM 0 H LEU A 19 -4.052 -9.729 2.135 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.386 -12.391 2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.884 -9.789 1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.884 -11.209 0.767 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.915 -11.100 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.147 -8.724 4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.516 -9.052 3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.713 -8.215 2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.114 -9.974 3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.677 -9.463 1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.882 -11.192 1.984 1.00 0.00 H new ATOM 344 N VAL A 20 -3.520 -11.597 0.028 1.00 0.00 N ATOM 345 CA VAL A 20 -2.863 -12.209 -1.162 1.00 0.00 C ATOM 346 C VAL A 20 -1.928 -13.307 -0.680 1.00 0.00 C ATOM 347 O VAL A 20 -1.700 -14.295 -1.350 1.00 0.00 O ATOM 348 CB VAL A 20 -2.055 -11.082 -1.829 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.798 -9.764 -1.694 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.690 -10.938 -1.149 1.00 0.00 C ATOM 0 H VAL A 20 -3.184 -10.669 0.284 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.580 -12.640 -1.861 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.921 -11.332 -2.881 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.220 -8.971 -2.168 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.771 -9.844 -2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.936 -9.531 -0.638 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.127 -10.138 -1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.832 -10.700 -0.095 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.138 -11.874 -1.238 1.00 0.00 H new ATOM 360 N THR A 21 -1.374 -13.118 0.481 1.00 0.00 N ATOM 361 CA THR A 21 -0.436 -14.123 1.020 1.00 0.00 C ATOM 362 C THR A 21 -1.191 -15.151 1.863 1.00 0.00 C ATOM 363 O THR A 21 -1.007 -16.343 1.722 1.00 0.00 O ATOM 364 CB THR A 21 0.546 -13.325 1.881 1.00 0.00 C ATOM 365 OG1 THR A 21 1.476 -12.658 1.040 1.00 0.00 O ATOM 366 CG2 THR A 21 1.295 -14.272 2.820 1.00 0.00 C ATOM 0 H THR A 21 -1.534 -12.307 1.078 1.00 0.00 H new ATOM 0 HA THR A 21 0.076 -14.679 0.234 1.00 0.00 H new ATOM 0 HB THR A 21 -0.003 -12.592 2.472 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.105 -12.145 1.590 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.993 -13.701 3.432 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.581 -14.784 3.466 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.845 -15.007 2.233 1.00 0.00 H new ATOM 374 N GLY A 22 -2.040 -14.693 2.739 1.00 0.00 N ATOM 375 CA GLY A 22 -2.812 -15.638 3.596 1.00 0.00 C ATOM 376 C GLY A 22 -1.919 -16.147 4.729 1.00 0.00 C ATOM 377 O GLY A 22 -2.419 -16.878 5.568 1.00 0.00 O ATOM 378 OXT GLY A 22 -0.750 -15.797 4.739 1.00 0.00 O ATOM 0 H GLY A 22 -2.234 -13.705 2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.689 -15.139 4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.172 -16.476 2.999 1.00 0.00 H new TER 382 GLY A 22