USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 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 HD1:sc= -2.24 K(o=-4.1,f=-4.8!) USER MOD Set 1.2: A 21 THR OG1 : rot 135:sc= -1.83! USER MOD Set 2.1: A 11 HIS : no HD1:sc= -1.02 K(o=-1.6,f=-2.9!) USER MOD Set 2.2: A 14 LYS NZ :NH3+ 147:sc= -0.613 (180deg=-1.02) USER MOD Single : A 3 HIS : no HD1:sc= -0.0294 X(o=-0.029,f=-0.029) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00662 USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 -11.191 -6.865 -3.946 1.00 0.00 N ATOM 24 CA PHE A 2 -10.658 -5.509 -4.059 1.00 0.00 C ATOM 25 C PHE A 2 -10.194 -4.958 -2.714 1.00 0.00 C ATOM 26 O PHE A 2 -9.218 -4.214 -2.655 1.00 0.00 O ATOM 27 CB PHE A 2 -11.732 -4.585 -4.633 1.00 0.00 C ATOM 28 CG PHE A 2 -12.146 -5.075 -6.001 1.00 0.00 C ATOM 29 CD1 PHE A 2 -11.375 -4.760 -7.126 1.00 0.00 C ATOM 30 CD2 PHE A 2 -13.308 -5.844 -6.142 1.00 0.00 C ATOM 31 CE1 PHE A 2 -11.766 -5.212 -8.391 1.00 0.00 C ATOM 32 CE2 PHE A 2 -13.699 -6.297 -7.408 1.00 0.00 C ATOM 33 CZ PHE A 2 -12.927 -5.980 -8.532 1.00 0.00 C ATOM 0 HA PHE A 2 -9.793 -5.552 -4.720 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -12.596 -4.558 -3.969 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -11.351 -3.566 -4.701 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.478 -4.168 -7.018 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -13.903 -6.088 -5.274 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -11.171 -4.968 -9.259 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -14.595 -6.890 -7.517 1.00 0.00 H new ATOM 0 HZ PHE A 2 -13.228 -6.329 -9.509 1.00 0.00 H new ATOM 43 N HIS A 3 -10.890 -5.309 -1.639 1.00 0.00 N ATOM 44 CA HIS A 3 -10.517 -4.810 -0.320 1.00 0.00 C ATOM 45 C HIS A 3 -9.073 -5.180 0.019 1.00 0.00 C ATOM 46 O HIS A 3 -8.260 -4.314 0.340 1.00 0.00 O ATOM 47 CB HIS A 3 -11.452 -5.414 0.731 1.00 0.00 C ATOM 48 CG HIS A 3 -12.866 -4.997 0.440 1.00 0.00 C ATOM 49 ND1 HIS A 3 -13.308 -3.694 0.615 1.00 0.00 N ATOM 50 CD2 HIS A 3 -13.953 -5.701 -0.018 1.00 0.00 C ATOM 51 CE1 HIS A 3 -14.607 -3.654 0.267 1.00 0.00 C ATOM 52 NE2 HIS A 3 -15.051 -4.852 -0.126 1.00 0.00 N ATOM 0 H HIS A 3 -11.702 -5.926 -1.652 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.604 -3.723 -0.325 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -11.373 -6.501 0.722 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -11.161 -5.081 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -13.955 -6.754 -0.258 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.216 -2.763 0.301 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.992 -5.092 -0.438 1.00 0.00 H new ATOM 60 N HIS A 4 -8.763 -6.471 -0.050 1.00 0.00 N ATOM 61 CA HIS A 4 -7.414 -6.941 0.255 1.00 0.00 C ATOM 62 C HIS A 4 -6.424 -6.550 -0.842 1.00 0.00 C ATOM 63 O HIS A 4 -5.304 -6.123 -0.561 1.00 0.00 O ATOM 64 CB HIS A 4 -7.416 -8.463 0.418 1.00 0.00 C ATOM 65 CG HIS A 4 -8.247 -8.834 1.615 1.00 0.00 C ATOM 66 ND1 HIS A 4 -7.817 -8.616 2.914 1.00 0.00 N ATOM 67 CD2 HIS A 4 -9.488 -9.412 1.725 1.00 0.00 C ATOM 68 CE1 HIS A 4 -8.781 -9.054 3.742 1.00 0.00 C ATOM 69 NE2 HIS A 4 -9.823 -9.549 3.069 1.00 0.00 N ATOM 0 H HIS A 4 -9.420 -7.206 -0.312 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.100 -6.468 1.185 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.818 -8.936 -0.478 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.396 -8.828 0.541 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -10.109 -9.714 0.895 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.720 -9.011 4.819 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -10.680 -9.943 3.457 1.00 0.00 H new ATOM 77 N ILE A 5 -6.842 -6.726 -2.091 1.00 0.00 N ATOM 78 CA ILE A 5 -5.984 -6.416 -3.233 1.00 0.00 C ATOM 79 C ILE A 5 -5.664 -4.923 -3.294 1.00 0.00 C ATOM 80 O ILE A 5 -4.519 -4.535 -3.523 1.00 0.00 O ATOM 81 CB ILE A 5 -6.676 -6.841 -4.534 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.793 -8.368 -4.584 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.857 -6.361 -5.740 1.00 0.00 C ATOM 84 CD1 ILE A 5 -7.713 -8.769 -5.738 1.00 0.00 C ATOM 0 H ILE A 5 -7.766 -7.080 -2.340 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.050 -6.965 -3.113 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.670 -6.396 -4.567 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.808 -8.815 -4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.189 -8.745 -3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.353 -6.666 -6.661 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.774 -5.274 -5.715 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.861 -6.801 -5.702 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.798 -9.855 -5.775 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.700 -8.333 -5.585 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.298 -8.405 -6.678 1.00 0.00 H new ATOM 96 N PHE A 6 -6.679 -4.092 -3.077 1.00 0.00 N ATOM 97 CA PHE A 6 -6.485 -2.646 -3.098 1.00 0.00 C ATOM 98 C PHE A 6 -5.642 -2.197 -1.909 1.00 0.00 C ATOM 99 O PHE A 6 -4.754 -1.357 -2.043 1.00 0.00 O ATOM 100 CB PHE A 6 -7.839 -1.935 -3.076 1.00 0.00 C ATOM 101 CG PHE A 6 -7.638 -0.457 -3.318 1.00 0.00 C ATOM 102 CD1 PHE A 6 -7.299 -0.002 -4.599 1.00 0.00 C ATOM 103 CD2 PHE A 6 -7.793 0.458 -2.269 1.00 0.00 C ATOM 104 CE1 PHE A 6 -7.113 1.365 -4.830 1.00 0.00 C ATOM 105 CE2 PHE A 6 -7.608 1.827 -2.501 1.00 0.00 C ATOM 106 CZ PHE A 6 -7.268 2.280 -3.781 1.00 0.00 C ATOM 0 H PHE A 6 -7.635 -4.391 -2.886 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.957 -2.383 -4.015 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.494 -2.353 -3.841 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.329 -2.093 -2.115 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.181 -0.707 -5.409 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.055 0.108 -1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.850 1.715 -5.817 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.728 2.533 -1.692 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.125 3.335 -3.960 1.00 0.00 H new ATOM 116 N ARG A 7 -5.941 -2.757 -0.740 1.00 0.00 N ATOM 117 CA ARG A 7 -5.219 -2.405 0.478 1.00 0.00 C ATOM 118 C ARG A 7 -3.733 -2.728 0.341 1.00 0.00 C ATOM 119 O ARG A 7 -2.879 -1.969 0.797 1.00 0.00 O ATOM 120 CB ARG A 7 -5.805 -3.163 1.675 1.00 0.00 C ATOM 121 CG ARG A 7 -5.121 -2.717 2.982 1.00 0.00 C ATOM 122 CD ARG A 7 -5.425 -1.240 3.280 1.00 0.00 C ATOM 123 NE ARG A 7 -6.782 -0.898 2.868 1.00 0.00 N ATOM 124 CZ ARG A 7 -7.827 -1.208 3.628 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.649 -1.810 4.771 1.00 0.00 N ATOM 126 NH2 ARG A 7 -9.034 -0.908 3.229 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.675 -3.453 -0.611 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.328 -1.333 0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.878 -2.981 1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.671 -4.236 1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.466 -3.338 3.809 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.044 -2.862 2.902 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.304 -1.047 4.346 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.710 -0.604 2.758 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.931 -0.413 1.983 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.706 -2.044 5.083 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.452 -2.047 5.353 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.173 -0.437 2.335 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.837 -1.145 3.811 1.00 0.00 H new ATOM 140 N GLY A 8 -3.425 -3.857 -0.283 1.00 0.00 N ATOM 141 CA GLY A 8 -2.034 -4.253 -0.468 1.00 0.00 C ATOM 142 C GLY A 8 -1.327 -3.338 -1.469 1.00 0.00 C ATOM 143 O GLY A 8 -0.162 -2.991 -1.287 1.00 0.00 O ATOM 0 H GLY A 8 -4.110 -4.509 -0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.513 -4.220 0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.990 -5.284 -0.820 1.00 0.00 H new ATOM 147 N ILE A 9 -2.036 -2.956 -2.529 1.00 0.00 N ATOM 148 CA ILE A 9 -1.447 -2.090 -3.552 1.00 0.00 C ATOM 149 C ILE A 9 -1.079 -0.723 -2.971 1.00 0.00 C ATOM 150 O ILE A 9 0.052 -0.259 -3.121 1.00 0.00 O ATOM 151 CB ILE A 9 -2.437 -1.915 -4.717 1.00 0.00 C ATOM 152 CG1 ILE A 9 -2.609 -3.257 -5.474 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.939 -0.820 -5.673 1.00 0.00 C ATOM 154 CD1 ILE A 9 -1.516 -3.440 -6.539 1.00 0.00 C ATOM 0 H ILE A 9 -3.004 -3.226 -2.702 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.534 -2.561 -3.916 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.405 -1.613 -4.318 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.572 -4.084 -4.765 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.590 -3.287 -5.948 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.647 -0.704 -6.494 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.852 0.123 -5.133 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.964 -1.101 -6.071 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.664 -4.390 -7.052 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.571 -2.625 -7.261 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.537 -3.435 -6.060 1.00 0.00 H new ATOM 166 N VAL A 10 -2.038 -0.080 -2.314 1.00 0.00 N ATOM 167 CA VAL A 10 -1.799 1.235 -1.726 1.00 0.00 C ATOM 168 C VAL A 10 -0.727 1.158 -0.643 1.00 0.00 C ATOM 169 O VAL A 10 0.056 2.091 -0.464 1.00 0.00 O ATOM 170 CB VAL A 10 -3.096 1.792 -1.135 1.00 0.00 C ATOM 171 CG1 VAL A 10 -3.574 0.877 -0.012 1.00 0.00 C ATOM 172 CG2 VAL A 10 -2.843 3.194 -0.578 1.00 0.00 C ATOM 0 H VAL A 10 -2.981 -0.443 -2.175 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.448 1.902 -2.514 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.858 1.844 -1.913 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.498 1.272 0.411 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.754 -0.122 -0.409 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.812 0.827 0.766 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.767 3.591 -0.157 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.082 3.144 0.200 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.500 3.848 -1.380 1.00 0.00 H new ATOM 182 N HIS A 11 -0.692 0.039 0.075 1.00 0.00 N ATOM 183 CA HIS A 11 0.297 -0.142 1.132 1.00 0.00 C ATOM 184 C HIS A 11 1.705 -0.158 0.528 1.00 0.00 C ATOM 185 O HIS A 11 2.600 0.546 0.991 1.00 0.00 O ATOM 186 CB HIS A 11 0.019 -1.462 1.880 1.00 0.00 C ATOM 187 CG HIS A 11 -0.917 -1.214 3.037 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.869 -0.206 3.012 1.00 0.00 N ATOM 189 CD2 HIS A 11 -1.054 -1.828 4.259 1.00 0.00 C ATOM 190 CE1 HIS A 11 -2.529 -0.242 4.183 1.00 0.00 C ATOM 191 NE2 HIS A 11 -2.073 -1.213 4.980 1.00 0.00 N ATOM 0 H HIS A 11 -1.329 -0.747 -0.053 1.00 0.00 H new ATOM 0 HA HIS A 11 0.229 0.685 1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.419 -2.191 1.198 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.954 -1.887 2.243 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.461 -2.661 4.607 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.330 0.432 4.447 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.401 -1.452 5.916 1.00 0.00 H new ATOM 199 N VAL A 12 1.889 -0.972 -0.506 1.00 0.00 N ATOM 200 CA VAL A 12 3.193 -1.074 -1.160 1.00 0.00 C ATOM 201 C VAL A 12 3.775 0.321 -1.396 1.00 0.00 C ATOM 202 O VAL A 12 4.992 0.501 -1.404 1.00 0.00 O ATOM 203 CB VAL A 12 3.060 -1.822 -2.497 1.00 0.00 C ATOM 204 CG1 VAL A 12 4.340 -1.649 -3.329 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.833 -3.314 -2.231 1.00 0.00 C ATOM 0 H VAL A 12 1.163 -1.565 -0.907 1.00 0.00 H new ATOM 0 HA VAL A 12 3.867 -1.632 -0.510 1.00 0.00 H new ATOM 0 HB VAL A 12 2.214 -1.411 -3.047 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.235 -2.183 -4.274 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.505 -0.590 -3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.190 -2.052 -2.777 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.739 -3.843 -3.180 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.678 -3.717 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.920 -3.445 -1.650 1.00 0.00 H new ATOM 215 N GLY A 13 2.898 1.302 -1.575 1.00 0.00 N ATOM 216 CA GLY A 13 3.336 2.676 -1.794 1.00 0.00 C ATOM 217 C GLY A 13 3.860 3.294 -0.500 1.00 0.00 C ATOM 218 O GLY A 13 4.785 4.105 -0.515 1.00 0.00 O ATOM 0 H GLY A 13 1.886 1.174 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.117 2.696 -2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.506 3.270 -2.175 1.00 0.00 H new ATOM 222 N LYS A 14 3.250 2.910 0.617 1.00 0.00 N ATOM 223 CA LYS A 14 3.654 3.443 1.914 1.00 0.00 C ATOM 224 C LYS A 14 5.102 3.073 2.225 1.00 0.00 C ATOM 225 O LYS A 14 5.879 3.911 2.682 1.00 0.00 O ATOM 226 CB LYS A 14 2.743 2.903 3.020 1.00 0.00 C ATOM 227 CG LYS A 14 1.344 3.507 2.875 1.00 0.00 C ATOM 228 CD LYS A 14 0.445 2.979 3.994 1.00 0.00 C ATOM 229 CE LYS A 14 -0.922 3.660 3.917 1.00 0.00 C ATOM 230 NZ LYS A 14 -1.574 3.323 2.620 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.482 2.239 0.651 1.00 0.00 H new ATOM 0 HA LYS A 14 3.567 4.529 1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.688 1.816 2.961 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.157 3.149 3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.399 4.595 2.920 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.923 3.249 1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.330 1.899 3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.904 3.170 4.964 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.549 3.334 4.747 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.808 4.740 4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.604 3.271 2.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.352 4.058 1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.221 2.405 2.282 1.00 0.00 H new ATOM 244 N THR A 15 5.461 1.817 1.971 1.00 0.00 N ATOM 245 CA THR A 15 6.825 1.363 2.225 1.00 0.00 C ATOM 246 C THR A 15 7.802 2.011 1.249 1.00 0.00 C ATOM 247 O THR A 15 8.879 2.457 1.636 1.00 0.00 O ATOM 248 CB THR A 15 6.898 -0.160 2.083 1.00 0.00 C ATOM 249 OG1 THR A 15 6.272 -0.551 0.869 1.00 0.00 O ATOM 250 CG2 THR A 15 6.186 -0.820 3.265 1.00 0.00 C ATOM 0 H THR A 15 4.836 1.104 1.595 1.00 0.00 H new ATOM 0 HA THR A 15 7.100 1.652 3.239 1.00 0.00 H new ATOM 0 HB THR A 15 7.941 -0.475 2.071 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.319 -1.525 0.776 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.239 -1.904 3.162 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.669 -0.519 4.195 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.142 -0.508 3.281 1.00 0.00 H new ATOM 258 N ILE A 16 7.410 2.060 -0.020 1.00 0.00 N ATOM 259 CA ILE A 16 8.253 2.659 -1.052 1.00 0.00 C ATOM 260 C ILE A 16 8.446 4.149 -0.785 1.00 0.00 C ATOM 261 O ILE A 16 9.554 4.674 -0.898 1.00 0.00 O ATOM 262 CB ILE A 16 7.621 2.453 -2.433 1.00 0.00 C ATOM 263 CG1 ILE A 16 7.653 0.962 -2.789 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.411 3.238 -3.484 1.00 0.00 C ATOM 265 CD1 ILE A 16 6.791 0.708 -4.028 1.00 0.00 C ATOM 0 H ILE A 16 6.520 1.695 -0.358 1.00 0.00 H new ATOM 0 HA ILE A 16 9.227 2.171 -1.030 1.00 0.00 H new ATOM 0 HB ILE A 16 6.590 2.806 -2.414 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.679 0.645 -2.977 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.285 0.370 -1.951 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.959 3.089 -4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.395 4.299 -3.234 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.442 2.885 -3.502 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.816 -0.353 -4.278 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.763 1.008 -3.824 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.179 1.287 -4.866 1.00 0.00 H new ATOM 277 N HIS A 17 7.359 4.821 -0.428 1.00 0.00 N ATOM 278 CA HIS A 17 7.406 6.252 -0.145 1.00 0.00 C ATOM 279 C HIS A 17 8.382 6.545 0.992 1.00 0.00 C ATOM 280 O HIS A 17 9.037 7.587 1.006 1.00 0.00 O ATOM 281 CB HIS A 17 6.012 6.758 0.233 1.00 0.00 C ATOM 282 CG HIS A 17 6.035 8.257 0.334 1.00 0.00 C ATOM 283 ND1 HIS A 17 6.556 8.918 1.436 1.00 0.00 N ATOM 284 CD2 HIS A 17 5.608 9.241 -0.523 1.00 0.00 C ATOM 285 CE1 HIS A 17 6.429 10.238 1.216 1.00 0.00 C ATOM 286 NE2 HIS A 17 5.857 10.491 0.035 1.00 0.00 N ATOM 0 H HIS A 17 6.435 4.400 -0.327 1.00 0.00 H new ATOM 0 HA HIS A 17 7.748 6.767 -1.043 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.284 6.444 -0.515 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.701 6.323 1.183 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.148 9.070 -1.485 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.750 11.001 1.909 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.648 11.404 -0.370 1.00 0.00 H new ATOM 294 N ARG A 18 8.465 5.627 1.949 1.00 0.00 N ATOM 295 CA ARG A 18 9.355 5.806 3.092 1.00 0.00 C ATOM 296 C ARG A 18 10.791 6.043 2.623 1.00 0.00 C ATOM 297 O ARG A 18 11.481 6.923 3.137 1.00 0.00 O ATOM 298 CB ARG A 18 9.313 4.561 3.988 1.00 0.00 C ATOM 299 CG ARG A 18 10.029 4.837 5.328 1.00 0.00 C ATOM 300 CD ARG A 18 9.055 5.475 6.326 1.00 0.00 C ATOM 301 NE ARG A 18 9.706 5.646 7.621 1.00 0.00 N ATOM 302 CZ ARG A 18 10.484 6.692 7.871 1.00 0.00 C ATOM 303 NH1 ARG A 18 10.695 7.585 6.942 1.00 0.00 N ATOM 304 NH2 ARG A 18 11.041 6.828 9.043 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.932 4.758 1.957 1.00 0.00 H new ATOM 0 HA ARG A 18 9.018 6.675 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.278 4.274 4.174 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.790 3.723 3.480 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.423 3.907 5.737 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.880 5.499 5.165 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.717 6.440 5.950 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.170 4.848 6.435 1.00 0.00 H new ATOM 0 HE ARG A 18 9.560 4.947 8.349 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.262 7.479 6.025 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.293 8.389 7.134 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.879 6.130 9.769 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.639 7.632 9.233 1.00 0.00 H new ATOM 318 N LEU A 19 11.236 5.255 1.650 1.00 0.00 N ATOM 319 CA LEU A 19 12.596 5.395 1.132 1.00 0.00 C ATOM 320 C LEU A 19 12.787 6.786 0.529 1.00 0.00 C ATOM 321 O LEU A 19 13.820 7.425 0.733 1.00 0.00 O ATOM 322 CB LEU A 19 12.867 4.327 0.060 1.00 0.00 C ATOM 323 CG LEU A 19 13.227 2.993 0.725 1.00 0.00 C ATOM 324 CD1 LEU A 19 12.043 2.499 1.563 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.556 1.961 -0.358 1.00 0.00 C ATOM 0 H LEU A 19 10.684 4.520 1.207 1.00 0.00 H new ATOM 0 HA LEU A 19 13.298 5.261 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.987 4.202 -0.571 1.00 0.00 H new ATOM 0 HB3 LEU A 19 13.681 4.650 -0.589 1.00 0.00 H new ATOM 0 HG LEU A 19 14.092 3.131 1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.301 1.551 2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.809 3.235 2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.175 2.359 0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.813 1.011 0.111 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.690 1.824 -1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.400 2.313 -0.951 1.00 0.00 H new ATOM 337 N VAL A 20 11.787 7.250 -0.212 1.00 0.00 N ATOM 338 CA VAL A 20 11.862 8.566 -0.834 1.00 0.00 C ATOM 339 C VAL A 20 11.975 9.649 0.234 1.00 0.00 C ATOM 340 O VAL A 20 12.786 10.568 0.119 1.00 0.00 O ATOM 341 CB VAL A 20 10.616 8.811 -1.690 1.00 0.00 C ATOM 342 CG1 VAL A 20 10.638 10.240 -2.241 1.00 0.00 C ATOM 343 CG2 VAL A 20 10.597 7.820 -2.855 1.00 0.00 C ATOM 0 H VAL A 20 10.923 6.740 -0.395 1.00 0.00 H new ATOM 0 HA VAL A 20 12.747 8.603 -1.469 1.00 0.00 H new ATOM 0 HB VAL A 20 9.726 8.674 -1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.749 10.409 -2.849 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.651 10.949 -1.413 1.00 0.00 H new ATOM 0 HG13 VAL A 20 11.529 10.380 -2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.711 7.993 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.490 7.958 -3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.577 6.802 -2.466 1.00 0.00 H new ATOM 353 N THR A 21 11.158 9.531 1.276 1.00 0.00 N ATOM 354 CA THR A 21 11.173 10.501 2.365 1.00 0.00 C ATOM 355 C THR A 21 12.439 10.343 3.204 1.00 0.00 C ATOM 356 O THR A 21 12.633 11.049 4.193 1.00 0.00 O ATOM 357 CB THR A 21 9.934 10.310 3.254 1.00 0.00 C ATOM 358 OG1 THR A 21 8.817 9.989 2.438 1.00 0.00 O ATOM 359 CG2 THR A 21 9.641 11.598 4.032 1.00 0.00 C ATOM 0 H THR A 21 10.480 8.777 1.389 1.00 0.00 H new ATOM 0 HA THR A 21 11.159 11.503 1.937 1.00 0.00 H new ATOM 0 HB THR A 21 10.122 9.502 3.961 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.325 9.241 2.836 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.761 11.452 4.659 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.497 11.847 4.660 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.456 12.412 3.331 1.00 0.00 H new