USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 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 Set 1.1: A 17 HIS : no HE2:sc= 0.0181 K(o=0.74,f=-5.3!) USER MOD Set 1.2: A 21 THR OG1 : rot 130:sc= 0.723 USER MOD Set 2.1: A 11 HIS : no HD1:sc= -3.41! K(o=-3.4!,f=-2.3) USER MOD Set 2.2: A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=0) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.26) USER MOD Single : A 4 HIS : no HD1:sc= -2.05! K(o=-2.1!,f=-0.78) USER MOD Single : A 15 THR OG1 : rot 104:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.200 13.617 -2.337 1.00 0.00 N ATOM 2 CA PHE A 1 -0.717 13.675 -2.188 1.00 0.00 C ATOM 3 C PHE A 1 -0.290 13.004 -0.879 1.00 0.00 C ATOM 4 O PHE A 1 0.272 11.928 -0.879 1.00 0.00 O ATOM 5 CB PHE A 1 -0.378 15.166 -2.163 1.00 0.00 C ATOM 6 CG PHE A 1 0.834 15.421 -3.026 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.041 14.767 -2.749 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.752 16.313 -4.102 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.165 15.004 -3.550 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.877 16.550 -4.901 1.00 0.00 C ATOM 11 CZ PHE A 1 3.083 15.896 -4.625 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.478 14.075 -3.228 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.509 12.624 -2.347 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.649 14.111 -1.539 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.201 13.154 -2.994 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.225 15.749 -2.526 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.184 15.489 -1.140 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.105 14.080 -1.918 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.178 16.818 -4.316 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.095 14.498 -3.338 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.814 17.238 -5.731 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.950 16.080 -5.242 1.00 0.00 H new ATOM 23 N PHE A 2 -0.553 13.631 0.235 1.00 0.00 N ATOM 24 CA PHE A 2 -0.161 13.026 1.541 1.00 0.00 C ATOM 25 C PHE A 2 -1.220 12.018 1.994 1.00 0.00 C ATOM 26 O PHE A 2 -0.976 11.184 2.844 1.00 0.00 O ATOM 27 CB PHE A 2 -0.088 14.203 2.515 1.00 0.00 C ATOM 28 CG PHE A 2 1.163 14.091 3.353 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.363 12.971 4.169 1.00 0.00 C ATOM 30 CD2 PHE A 2 2.122 15.110 3.314 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.522 12.871 4.947 1.00 0.00 C ATOM 32 CE2 PHE A 2 3.282 15.009 4.092 1.00 0.00 C ATOM 33 CZ PHE A 2 3.482 13.890 4.909 1.00 0.00 C ATOM 0 H PHE A 2 -1.022 14.535 0.298 1.00 0.00 H new ATOM 0 HA PHE A 2 0.785 12.487 1.481 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.086 15.144 1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.969 14.211 3.157 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.623 12.185 4.198 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.967 15.974 2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.676 12.008 5.577 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.022 15.795 4.062 1.00 0.00 H new ATOM 0 HZ PHE A 2 4.376 13.813 5.510 1.00 0.00 H new ATOM 43 N HIS A 3 -2.395 12.088 1.432 1.00 0.00 N ATOM 44 CA HIS A 3 -3.468 11.133 1.829 1.00 0.00 C ATOM 45 C HIS A 3 -3.195 9.753 1.229 1.00 0.00 C ATOM 46 O HIS A 3 -3.016 8.781 1.936 1.00 0.00 O ATOM 47 CB HIS A 3 -4.756 11.724 1.254 1.00 0.00 C ATOM 48 CG HIS A 3 -5.518 12.425 2.344 1.00 0.00 C ATOM 49 ND1 HIS A 3 -4.890 12.969 3.452 1.00 0.00 N ATOM 50 CD2 HIS A 3 -6.858 12.676 2.510 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.842 13.518 4.229 1.00 0.00 C ATOM 52 NE2 HIS A 3 -7.060 13.368 3.702 1.00 0.00 N ATOM 0 H HIS A 3 -2.659 12.765 0.716 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.527 11.003 2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.521 12.424 0.452 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.368 10.934 0.818 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.636 12.382 1.821 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.645 14.019 5.165 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.947 13.691 4.089 1.00 0.00 H new ATOM 60 N HIS A 4 -3.163 9.666 -0.068 1.00 0.00 N ATOM 61 CA HIS A 4 -2.905 8.353 -0.725 1.00 0.00 C ATOM 62 C HIS A 4 -1.523 7.824 -0.340 1.00 0.00 C ATOM 63 O HIS A 4 -1.371 6.688 0.062 1.00 0.00 O ATOM 64 CB HIS A 4 -2.972 8.644 -2.224 1.00 0.00 C ATOM 65 CG HIS A 4 -4.279 9.316 -2.546 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.626 9.677 -3.837 1.00 0.00 N ATOM 67 CD2 HIS A 4 -5.334 9.698 -1.753 1.00 0.00 C ATOM 68 CE1 HIS A 4 -5.844 10.250 -3.785 1.00 0.00 C ATOM 69 NE2 HIS A 4 -6.320 10.287 -2.538 1.00 0.00 N ATOM 0 H HIS A 4 -3.305 10.449 -0.706 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.625 7.593 -0.423 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.140 9.283 -2.519 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.878 7.717 -2.790 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.389 9.562 -0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.371 10.633 -4.647 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.215 10.666 -2.228 1.00 0.00 H new ATOM 77 N ILE A 5 -0.513 8.638 -0.462 1.00 0.00 N ATOM 78 CA ILE A 5 0.858 8.184 -0.108 1.00 0.00 C ATOM 79 C ILE A 5 0.834 7.402 1.206 1.00 0.00 C ATOM 80 O ILE A 5 1.399 6.332 1.315 1.00 0.00 O ATOM 81 CB ILE A 5 1.672 9.476 0.020 1.00 0.00 C ATOM 82 CG1 ILE A 5 3.153 9.159 -0.122 1.00 0.00 C ATOM 83 CG2 ILE A 5 1.430 10.143 1.373 1.00 0.00 C ATOM 84 CD1 ILE A 5 3.522 7.962 0.758 1.00 0.00 C ATOM 0 H ILE A 5 -0.579 9.601 -0.793 1.00 0.00 H new ATOM 0 HA ILE A 5 1.287 7.512 -0.851 1.00 0.00 H new ATOM 0 HB ILE A 5 1.356 10.160 -0.768 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.388 8.940 -1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.748 10.027 0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.019 11.058 1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.372 10.385 1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.726 9.463 2.172 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.584 7.744 0.649 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.305 8.196 1.800 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.940 7.093 0.453 1.00 0.00 H new ATOM 96 N PHE A 6 0.181 7.924 2.197 1.00 0.00 N ATOM 97 CA PHE A 6 0.111 7.213 3.507 1.00 0.00 C ATOM 98 C PHE A 6 -0.552 5.845 3.325 1.00 0.00 C ATOM 99 O PHE A 6 -0.317 4.925 4.083 1.00 0.00 O ATOM 100 CB PHE A 6 -0.746 8.111 4.400 1.00 0.00 C ATOM 101 CG PHE A 6 0.030 8.478 5.641 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.223 7.528 6.650 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.555 9.767 5.782 1.00 0.00 C ATOM 104 CE1 PHE A 6 0.941 7.868 7.802 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.274 10.108 6.935 1.00 0.00 C ATOM 106 CZ PHE A 6 1.466 9.158 7.945 1.00 0.00 C ATOM 0 H PHE A 6 -0.312 8.816 2.162 1.00 0.00 H new ATOM 0 HA PHE A 6 1.097 7.036 3.937 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.033 9.012 3.858 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.667 7.597 4.674 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.182 6.533 6.540 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.406 10.499 5.002 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.090 7.135 8.581 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.680 11.103 7.045 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.019 9.420 8.835 1.00 0.00 H new ATOM 116 N ARG A 7 -1.372 5.703 2.321 1.00 0.00 N ATOM 117 CA ARG A 7 -2.043 4.391 2.085 1.00 0.00 C ATOM 118 C ARG A 7 -1.131 3.486 1.257 1.00 0.00 C ATOM 119 O ARG A 7 -0.876 2.352 1.608 1.00 0.00 O ATOM 120 CB ARG A 7 -3.315 4.724 1.305 1.00 0.00 C ATOM 121 CG ARG A 7 -4.020 5.914 1.955 1.00 0.00 C ATOM 122 CD ARG A 7 -5.149 6.400 1.044 1.00 0.00 C ATOM 123 NE ARG A 7 -6.403 5.985 1.732 1.00 0.00 N ATOM 124 CZ ARG A 7 -7.130 5.022 1.234 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.575 4.103 0.495 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.413 4.979 1.475 1.00 0.00 N ATOM 0 H ARG A 7 -1.607 6.437 1.653 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.266 3.866 3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.068 4.957 0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.979 3.860 1.288 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.421 5.626 2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.308 6.720 2.131 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.111 7.481 0.910 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.076 5.954 0.052 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.693 6.452 2.591 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.573 4.137 0.306 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.142 3.350 0.106 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.848 5.698 2.053 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.980 4.226 1.085 1.00 0.00 H new ATOM 140 N ALA A 8 -0.643 3.986 0.157 1.00 0.00 N ATOM 141 CA ALA A 8 0.253 3.162 -0.706 1.00 0.00 C ATOM 142 C ALA A 8 1.338 2.490 0.142 1.00 0.00 C ATOM 143 O ALA A 8 1.496 1.285 0.121 1.00 0.00 O ATOM 144 CB ALA A 8 0.878 4.153 -1.688 1.00 0.00 C ATOM 0 H ALA A 8 -0.825 4.930 -0.184 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.287 2.365 -1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.553 3.623 -2.360 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.091 4.634 -2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.436 4.909 -1.136 1.00 0.00 H new ATOM 150 N ILE A 9 2.088 3.257 0.885 1.00 0.00 N ATOM 151 CA ILE A 9 3.160 2.656 1.728 1.00 0.00 C ATOM 152 C ILE A 9 2.544 1.778 2.820 1.00 0.00 C ATOM 153 O ILE A 9 3.003 0.683 3.080 1.00 0.00 O ATOM 154 CB ILE A 9 3.895 3.847 2.344 1.00 0.00 C ATOM 155 CG1 ILE A 9 2.938 4.628 3.248 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.404 4.764 1.230 1.00 0.00 C ATOM 157 CD1 ILE A 9 3.622 5.911 3.726 1.00 0.00 C ATOM 0 H ILE A 9 2.005 4.272 0.945 1.00 0.00 H new ATOM 0 HA ILE A 9 3.831 2.019 1.152 1.00 0.00 H new ATOM 0 HB ILE A 9 4.738 3.486 2.933 1.00 0.00 H new ATOM 0 HG12 ILE A 9 2.024 4.871 2.705 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.648 4.017 4.103 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.928 5.613 1.669 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.087 4.210 0.586 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.560 5.123 0.641 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.941 6.468 4.370 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.523 5.657 4.284 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.889 6.523 2.865 1.00 0.00 H new ATOM 169 N VAL A 10 1.508 2.245 3.460 1.00 0.00 N ATOM 170 CA VAL A 10 0.866 1.430 4.532 1.00 0.00 C ATOM 171 C VAL A 10 0.301 0.135 3.941 1.00 0.00 C ATOM 172 O VAL A 10 0.560 -0.947 4.430 1.00 0.00 O ATOM 173 CB VAL A 10 -0.256 2.312 5.082 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.255 1.453 5.860 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.341 3.367 6.017 1.00 0.00 C ATOM 0 H VAL A 10 1.078 3.154 3.288 1.00 0.00 H new ATOM 0 HA VAL A 10 1.570 1.140 5.312 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.769 2.801 4.254 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.052 2.086 6.250 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.681 0.700 5.197 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.744 0.961 6.688 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.456 3.997 6.411 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.854 2.873 6.842 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.051 3.983 5.465 1.00 0.00 H new ATOM 185 N HIS A 11 -0.471 0.235 2.892 1.00 0.00 N ATOM 186 CA HIS A 11 -1.049 -0.992 2.274 1.00 0.00 C ATOM 187 C HIS A 11 0.016 -2.085 2.168 1.00 0.00 C ATOM 188 O HIS A 11 -0.212 -3.225 2.523 1.00 0.00 O ATOM 189 CB HIS A 11 -1.503 -0.564 0.879 1.00 0.00 C ATOM 190 CG HIS A 11 -2.762 0.242 0.983 1.00 0.00 C ATOM 191 ND1 HIS A 11 -3.106 1.206 0.049 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.775 0.229 1.902 1.00 0.00 C ATOM 193 CE1 HIS A 11 -4.286 1.729 0.426 1.00 0.00 C ATOM 194 NE2 HIS A 11 -4.739 1.169 1.552 1.00 0.00 N ATOM 0 H HIS A 11 -0.726 1.112 2.437 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.870 -1.397 2.866 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.722 0.024 0.396 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.672 -1.442 0.256 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.820 -0.414 2.769 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.805 2.507 -0.115 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.604 1.384 2.047 1.00 0.00 H new ATOM 202 N VAL A 12 1.176 -1.750 1.675 1.00 0.00 N ATOM 203 CA VAL A 12 2.251 -2.773 1.540 1.00 0.00 C ATOM 204 C VAL A 12 2.575 -3.386 2.904 1.00 0.00 C ATOM 205 O VAL A 12 2.202 -4.503 3.197 1.00 0.00 O ATOM 206 CB VAL A 12 3.462 -2.021 0.985 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.505 -3.024 0.495 1.00 0.00 C ATOM 208 CG2 VAL A 12 3.023 -1.133 -0.176 1.00 0.00 C ATOM 0 H VAL A 12 1.426 -0.813 1.360 1.00 0.00 H new ATOM 0 HA VAL A 12 1.954 -3.593 0.887 1.00 0.00 H new ATOM 0 HB VAL A 12 3.895 -1.402 1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.368 -2.488 0.100 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.820 -3.656 1.325 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.073 -3.645 -0.290 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.886 -0.597 -0.571 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.588 -1.750 -0.962 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.281 -0.416 0.175 1.00 0.00 H new ATOM 218 N ALA A 13 3.269 -2.661 3.738 1.00 0.00 N ATOM 219 CA ALA A 13 3.618 -3.202 5.083 1.00 0.00 C ATOM 220 C ALA A 13 2.420 -3.937 5.688 1.00 0.00 C ATOM 221 O ALA A 13 2.571 -4.884 6.435 1.00 0.00 O ATOM 222 CB ALA A 13 3.976 -1.976 5.924 1.00 0.00 C ATOM 0 H ALA A 13 3.609 -1.719 3.547 1.00 0.00 H new ATOM 0 HA ALA A 13 4.438 -3.919 5.038 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.245 -2.292 6.932 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.819 -1.456 5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.119 -1.304 5.971 1.00 0.00 H new ATOM 228 N LYS A 14 1.229 -3.507 5.372 1.00 0.00 N ATOM 229 CA LYS A 14 0.021 -4.180 5.930 1.00 0.00 C ATOM 230 C LYS A 14 -0.279 -5.469 5.158 1.00 0.00 C ATOM 231 O LYS A 14 -0.288 -6.549 5.715 1.00 0.00 O ATOM 232 CB LYS A 14 -1.112 -3.169 5.748 1.00 0.00 C ATOM 233 CG LYS A 14 -2.446 -3.819 6.123 1.00 0.00 C ATOM 234 CD LYS A 14 -3.538 -3.331 5.170 1.00 0.00 C ATOM 235 CE LYS A 14 -3.963 -1.913 5.560 1.00 0.00 C ATOM 236 NZ LYS A 14 -5.148 -1.618 4.709 1.00 0.00 N ATOM 0 H LYS A 14 1.040 -2.719 4.752 1.00 0.00 H new ATOM 0 HA LYS A 14 0.153 -4.464 6.974 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.935 -2.293 6.372 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.142 -2.824 4.715 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.361 -4.904 6.070 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.708 -3.569 7.151 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.171 -3.342 4.144 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.396 -4.002 5.209 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.213 -1.853 6.619 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.161 -1.197 5.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.414 -0.619 4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.916 -1.807 3.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.943 -2.222 5.000 1.00 0.00 H new ATOM 250 N THR A 15 -0.536 -5.363 3.883 1.00 0.00 N ATOM 251 CA THR A 15 -0.847 -6.580 3.077 1.00 0.00 C ATOM 252 C THR A 15 0.400 -7.443 2.890 1.00 0.00 C ATOM 253 O THR A 15 0.422 -8.595 3.266 1.00 0.00 O ATOM 254 CB THR A 15 -1.298 -6.051 1.730 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.990 -4.822 1.906 1.00 0.00 O ATOM 256 CG2 THR A 15 -2.216 -7.074 1.060 1.00 0.00 C ATOM 0 H THR A 15 -0.544 -4.486 3.363 1.00 0.00 H new ATOM 0 HA THR A 15 -1.599 -7.200 3.564 1.00 0.00 H new ATOM 0 HB THR A 15 -0.427 -5.882 1.097 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.410 -4.079 1.638 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.540 -6.693 0.092 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.676 -8.010 0.919 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.087 -7.249 1.691 1.00 0.00 H new ATOM 264 N ILE A 16 1.435 -6.903 2.306 1.00 0.00 N ATOM 265 CA ILE A 16 2.669 -7.715 2.105 1.00 0.00 C ATOM 266 C ILE A 16 2.974 -8.466 3.396 1.00 0.00 C ATOM 267 O ILE A 16 3.287 -9.639 3.386 1.00 0.00 O ATOM 268 CB ILE A 16 3.770 -6.700 1.771 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.754 -6.410 0.267 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.141 -7.263 2.158 1.00 0.00 C ATOM 271 CD1 ILE A 16 2.316 -6.170 -0.202 1.00 0.00 C ATOM 0 H ILE A 16 1.480 -5.944 1.962 1.00 0.00 H new ATOM 0 HA ILE A 16 2.576 -8.456 1.311 1.00 0.00 H new ATOM 0 HB ILE A 16 3.588 -5.782 2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.367 -5.536 0.050 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.189 -7.248 -0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.915 -6.534 1.917 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.160 -7.471 3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.325 -8.184 1.605 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.312 -5.964 -1.272 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.715 -7.057 -0.001 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.896 -5.318 0.333 1.00 0.00 H new ATOM 283 N HIS A 17 2.860 -7.804 4.510 1.00 0.00 N ATOM 284 CA HIS A 17 3.115 -8.490 5.803 1.00 0.00 C ATOM 285 C HIS A 17 1.963 -9.449 6.092 1.00 0.00 C ATOM 286 O HIS A 17 2.123 -10.439 6.779 1.00 0.00 O ATOM 287 CB HIS A 17 3.176 -7.375 6.847 1.00 0.00 C ATOM 288 CG HIS A 17 3.730 -7.923 8.134 1.00 0.00 C ATOM 289 ND1 HIS A 17 3.894 -9.282 8.351 1.00 0.00 N ATOM 290 CD2 HIS A 17 4.163 -7.306 9.282 1.00 0.00 C ATOM 291 CE1 HIS A 17 4.405 -9.437 9.587 1.00 0.00 C ATOM 292 NE2 HIS A 17 4.588 -8.263 10.197 1.00 0.00 N ATOM 0 H HIS A 17 2.602 -6.820 4.581 1.00 0.00 H new ATOM 0 HA HIS A 17 4.035 -9.074 5.801 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.803 -6.559 6.487 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.181 -6.963 7.013 1.00 0.00 H new ATOM 0 HD1 HIS A 17 3.669 -10.029 7.694 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.172 -6.239 9.449 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.638 -10.394 10.031 1.00 0.00 H new ATOM 300 N ARG A 18 0.802 -9.177 5.553 1.00 0.00 N ATOM 301 CA ARG A 18 -0.348 -10.094 5.781 1.00 0.00 C ATOM 302 C ARG A 18 -0.233 -11.284 4.830 1.00 0.00 C ATOM 303 O ARG A 18 -0.415 -12.421 5.214 1.00 0.00 O ATOM 304 CB ARG A 18 -1.596 -9.267 5.469 1.00 0.00 C ATOM 305 CG ARG A 18 -2.817 -9.923 6.115 1.00 0.00 C ATOM 306 CD ARG A 18 -3.983 -9.923 5.124 1.00 0.00 C ATOM 307 NE ARG A 18 -4.146 -11.347 4.723 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.303 -11.779 4.301 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.978 -11.087 3.424 1.00 0.00 N ATOM 310 NH2 ARG A 18 -5.786 -12.901 4.758 1.00 0.00 N ATOM 0 H ARG A 18 0.604 -8.364 4.969 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.381 -10.486 6.798 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.475 -8.251 5.844 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.737 -9.194 4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.579 -10.944 6.412 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.096 -9.384 7.020 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.892 -9.536 5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.768 -9.292 4.262 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.353 -11.986 4.778 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.601 -10.208 3.068 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.882 -11.425 3.094 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.260 -13.441 5.445 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.690 -13.239 4.428 1.00 0.00 H new ATOM 324 N LEU A 19 0.086 -11.025 3.591 1.00 0.00 N ATOM 325 CA LEU A 19 0.235 -12.135 2.613 1.00 0.00 C ATOM 326 C LEU A 19 1.525 -12.897 2.911 1.00 0.00 C ATOM 327 O LEU A 19 1.600 -14.100 2.760 1.00 0.00 O ATOM 328 CB LEU A 19 0.309 -11.458 1.244 1.00 0.00 C ATOM 329 CG LEU A 19 -0.633 -12.168 0.271 1.00 0.00 C ATOM 330 CD1 LEU A 19 -1.755 -11.215 -0.142 1.00 0.00 C ATOM 331 CD2 LEU A 19 0.148 -12.602 -0.971 1.00 0.00 C ATOM 0 H LEU A 19 0.250 -10.091 3.215 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.586 -12.850 2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.034 -10.407 1.331 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.331 -11.490 0.866 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.061 -13.045 0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.426 -11.722 -0.836 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.313 -10.905 0.742 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.327 -10.338 -0.627 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.523 -13.108 -1.665 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.577 -11.725 -1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.948 -13.282 -0.679 1.00 0.00 H new ATOM 343 N VAL A 20 2.541 -12.201 3.346 1.00 0.00 N ATOM 344 CA VAL A 20 3.826 -12.885 3.666 1.00 0.00 C ATOM 345 C VAL A 20 3.676 -13.703 4.951 1.00 0.00 C ATOM 346 O VAL A 20 4.310 -14.724 5.127 1.00 0.00 O ATOM 347 CB VAL A 20 4.841 -11.760 3.863 1.00 0.00 C ATOM 348 CG1 VAL A 20 6.102 -12.323 4.519 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.199 -11.152 2.506 1.00 0.00 C ATOM 0 H VAL A 20 2.537 -11.192 3.493 1.00 0.00 H new ATOM 0 HA VAL A 20 4.135 -13.574 2.880 1.00 0.00 H new ATOM 0 HB VAL A 20 4.411 -10.989 4.503 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.827 -11.522 4.660 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.847 -12.756 5.486 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.532 -13.093 3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.923 -10.349 2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.630 -11.921 1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.300 -10.751 2.038 1.00 0.00 H new ATOM 359 N THR A 21 2.840 -13.260 5.850 1.00 0.00 N ATOM 360 CA THR A 21 2.647 -14.011 7.124 1.00 0.00 C ATOM 361 C THR A 21 1.762 -15.239 6.883 1.00 0.00 C ATOM 362 O THR A 21 1.795 -16.196 7.630 1.00 0.00 O ATOM 363 CB THR A 21 1.956 -13.023 8.064 1.00 0.00 C ATOM 364 OG1 THR A 21 2.898 -12.056 8.507 1.00 0.00 O ATOM 365 CG2 THR A 21 1.387 -13.771 9.272 1.00 0.00 C ATOM 0 H THR A 21 2.282 -12.411 5.758 1.00 0.00 H new ATOM 0 HA THR A 21 3.587 -14.375 7.538 1.00 0.00 H new ATOM 0 HB THR A 21 1.144 -12.527 7.533 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.531 -11.157 8.373 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.895 -13.063 9.940 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.664 -14.513 8.933 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.196 -14.270 9.805 1.00 0.00 H new ATOM 373 N GLY A 22 0.971 -15.216 5.845 1.00 0.00 N ATOM 374 CA GLY A 22 0.086 -16.381 5.559 1.00 0.00 C ATOM 375 C GLY A 22 -1.107 -16.362 6.516 1.00 0.00 C ATOM 376 O GLY A 22 -1.629 -15.286 6.760 1.00 0.00 O ATOM 377 OXT GLY A 22 -1.477 -17.423 6.991 1.00 0.00 O ATOM 0 H GLY A 22 0.899 -14.443 5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.262 -16.342 4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.643 -17.311 5.673 1.00 0.00 H new TER 381 GLY A 22