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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 4 HIS : no HE2:sc= -1.59 K(o=-1.6,f=-3.3!) USER MOD Single : A 11 HIS : no HD1:sc= -12.1! C(o=-12!,f=-6.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 39:sc= -1.44! USER MOD Single : A 17 HIS : no HD1:sc= -4.42! C(o=-4.4!,f=-2!) USER MOD Single : A 21 THR OG1 : rot -90:sc= 0.971 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.204 14.925 2.061 1.00 0.00 N ATOM 2 CA PHE A 1 12.304 13.779 3.009 1.00 0.00 C ATOM 3 C PHE A 1 11.005 12.967 2.997 1.00 0.00 C ATOM 4 O PHE A 1 10.025 13.338 3.611 1.00 0.00 O ATOM 5 CB PHE A 1 12.524 14.416 4.381 1.00 0.00 C ATOM 6 CG PHE A 1 13.670 13.723 5.081 1.00 0.00 C ATOM 7 CD1 PHE A 1 13.649 12.333 5.247 1.00 0.00 C ATOM 8 CD2 PHE A 1 14.751 14.469 5.562 1.00 0.00 C ATOM 9 CE1 PHE A 1 14.711 11.690 5.895 1.00 0.00 C ATOM 10 CE2 PHE A 1 15.813 13.827 6.210 1.00 0.00 C ATOM 11 CZ PHE A 1 15.793 12.437 6.376 1.00 0.00 C ATOM 0 H1 PHE A 1 13.091 15.468 2.078 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.036 14.566 1.099 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.415 15.541 2.343 1.00 0.00 H new ATOM 0 HA PHE A 1 13.110 13.094 2.744 1.00 0.00 H new ATOM 0 HB2 PHE A 1 12.741 15.478 4.270 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.617 14.337 4.980 1.00 0.00 H new ATOM 0 HD1 PHE A 1 12.814 11.757 4.876 1.00 0.00 H new ATOM 0 HD2 PHE A 1 14.766 15.541 5.433 1.00 0.00 H new ATOM 0 HE1 PHE A 1 14.695 10.618 6.024 1.00 0.00 H new ATOM 0 HE2 PHE A 1 16.647 14.404 6.582 1.00 0.00 H new ATOM 0 HZ PHE A 1 16.612 11.941 6.875 1.00 0.00 H new ATOM 23 N PHE A 2 10.991 11.862 2.303 1.00 0.00 N ATOM 24 CA PHE A 2 9.756 11.029 2.252 1.00 0.00 C ATOM 25 C PHE A 2 9.635 10.183 3.523 1.00 0.00 C ATOM 26 O PHE A 2 9.424 8.987 3.465 1.00 0.00 O ATOM 27 CB PHE A 2 9.939 10.133 1.028 1.00 0.00 C ATOM 28 CG PHE A 2 10.025 10.987 -0.214 1.00 0.00 C ATOM 29 CD1 PHE A 2 9.133 12.051 -0.395 1.00 0.00 C ATOM 30 CD2 PHE A 2 10.993 10.713 -1.188 1.00 0.00 C ATOM 31 CE1 PHE A 2 9.211 12.843 -1.547 1.00 0.00 C ATOM 32 CE2 PHE A 2 11.072 11.505 -2.340 1.00 0.00 C ATOM 33 CZ PHE A 2 10.181 12.570 -2.519 1.00 0.00 C ATOM 0 H PHE A 2 11.781 11.500 1.769 1.00 0.00 H new ATOM 0 HA PHE A 2 8.851 11.633 2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.844 9.535 1.134 1.00 0.00 H new ATOM 0 HB3 PHE A 2 9.105 9.437 0.946 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.384 12.261 0.355 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.679 9.890 -1.051 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.523 13.664 -1.686 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.820 11.294 -3.090 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.242 13.181 -3.407 1.00 0.00 H new ATOM 43 N HIS A 3 9.767 10.792 4.668 1.00 0.00 N ATOM 44 CA HIS A 3 9.660 10.019 5.939 1.00 0.00 C ATOM 45 C HIS A 3 8.768 10.757 6.939 1.00 0.00 C ATOM 46 O HIS A 3 8.045 10.153 7.706 1.00 0.00 O ATOM 47 CB HIS A 3 11.092 9.924 6.467 1.00 0.00 C ATOM 48 CG HIS A 3 11.086 9.262 7.817 1.00 0.00 C ATOM 49 ND1 HIS A 3 10.345 8.121 8.078 1.00 0.00 N ATOM 50 CD2 HIS A 3 11.725 9.570 8.993 1.00 0.00 C ATOM 51 CE1 HIS A 3 10.554 7.786 9.364 1.00 0.00 C ATOM 52 NE2 HIS A 3 11.388 8.637 9.968 1.00 0.00 N ATOM 0 H HIS A 3 9.944 11.790 4.780 1.00 0.00 H new ATOM 0 HA HIS A 3 9.215 9.036 5.785 1.00 0.00 H new ATOM 0 HB2 HIS A 3 11.710 9.354 5.773 1.00 0.00 H new ATOM 0 HB3 HIS A 3 11.531 10.919 6.540 1.00 0.00 H new ATOM 0 HD2 HIS A 3 12.389 10.409 9.139 1.00 0.00 H new ATOM 0 HE1 HIS A 3 10.103 6.933 9.849 1.00 0.00 H new ATOM 0 HE2 HIS A 3 11.709 8.609 10.936 1.00 0.00 H new ATOM 60 N HIS A 4 8.814 12.060 6.938 1.00 0.00 N ATOM 61 CA HIS A 4 7.970 12.838 7.888 1.00 0.00 C ATOM 62 C HIS A 4 6.594 13.111 7.272 1.00 0.00 C ATOM 63 O HIS A 4 5.614 13.277 7.970 1.00 0.00 O ATOM 64 CB HIS A 4 8.732 14.146 8.109 1.00 0.00 C ATOM 65 CG HIS A 4 7.821 15.160 8.742 1.00 0.00 C ATOM 66 ND1 HIS A 4 6.815 14.803 9.627 1.00 0.00 N ATOM 67 CD2 HIS A 4 7.751 16.526 8.628 1.00 0.00 C ATOM 68 CE1 HIS A 4 6.189 15.931 10.007 1.00 0.00 C ATOM 69 NE2 HIS A 4 6.720 17.012 9.427 1.00 0.00 N ATOM 0 H HIS A 4 9.400 12.621 6.320 1.00 0.00 H new ATOM 0 HA HIS A 4 7.796 12.305 8.823 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.597 13.971 8.748 1.00 0.00 H new ATOM 0 HB3 HIS A 4 9.109 14.524 7.159 1.00 0.00 H new ATOM 0 HD1 HIS A 4 6.591 13.857 9.934 1.00 0.00 H new ATOM 0 HD2 HIS A 4 8.398 17.132 8.011 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.358 15.960 10.697 1.00 0.00 H new ATOM 77 N ILE A 5 6.517 13.159 5.972 1.00 0.00 N ATOM 78 CA ILE A 5 5.208 13.423 5.312 1.00 0.00 C ATOM 79 C ILE A 5 4.354 12.151 5.295 1.00 0.00 C ATOM 80 O ILE A 5 3.142 12.209 5.241 1.00 0.00 O ATOM 81 CB ILE A 5 5.567 13.847 3.888 1.00 0.00 C ATOM 82 CG1 ILE A 5 6.022 12.624 3.086 1.00 0.00 C ATOM 83 CG2 ILE A 5 6.699 14.875 3.932 1.00 0.00 C ATOM 84 CD1 ILE A 5 4.903 12.189 2.138 1.00 0.00 C ATOM 0 H ILE A 5 7.304 13.027 5.337 1.00 0.00 H new ATOM 0 HA ILE A 5 4.628 14.184 5.833 1.00 0.00 H new ATOM 0 HB ILE A 5 4.691 14.288 3.411 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.922 12.862 2.518 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.278 11.808 3.762 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.955 15.178 2.917 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.376 15.747 4.500 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.573 14.433 4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.227 11.319 1.567 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.015 11.934 2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.668 13.004 1.454 1.00 0.00 H new ATOM 96 N PHE A 6 4.977 11.005 5.336 1.00 0.00 N ATOM 97 CA PHE A 6 4.197 9.735 5.317 1.00 0.00 C ATOM 98 C PHE A 6 4.863 8.684 6.208 1.00 0.00 C ATOM 99 O PHE A 6 5.560 9.005 7.152 1.00 0.00 O ATOM 100 CB PHE A 6 4.217 9.284 3.857 1.00 0.00 C ATOM 101 CG PHE A 6 2.802 9.148 3.353 1.00 0.00 C ATOM 102 CD1 PHE A 6 1.942 8.204 3.925 1.00 0.00 C ATOM 103 CD2 PHE A 6 2.349 9.967 2.312 1.00 0.00 C ATOM 104 CE1 PHE A 6 0.629 8.078 3.457 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.036 9.842 1.843 1.00 0.00 C ATOM 106 CZ PHE A 6 0.175 8.897 2.416 1.00 0.00 C ATOM 0 H PHE A 6 5.990 10.893 5.382 1.00 0.00 H new ATOM 0 HA PHE A 6 3.183 9.871 5.693 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.763 10.006 3.250 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.740 8.332 3.767 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.292 7.572 4.728 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.013 10.696 1.871 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.034 7.349 3.899 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.687 10.474 1.040 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.838 8.800 2.055 1.00 0.00 H new ATOM 116 N ARG A 7 4.654 7.430 5.915 1.00 0.00 N ATOM 117 CA ARG A 7 5.272 6.354 6.742 1.00 0.00 C ATOM 118 C ARG A 7 5.679 5.175 5.852 1.00 0.00 C ATOM 119 O ARG A 7 5.699 5.291 4.643 1.00 0.00 O ATOM 120 CB ARG A 7 4.178 5.934 7.724 1.00 0.00 C ATOM 121 CG ARG A 7 2.992 5.355 6.951 1.00 0.00 C ATOM 122 CD ARG A 7 2.393 4.186 7.735 1.00 0.00 C ATOM 123 NE ARG A 7 1.758 4.810 8.929 1.00 0.00 N ATOM 124 CZ ARG A 7 0.839 5.723 8.778 1.00 0.00 C ATOM 125 NH1 ARG A 7 0.195 5.819 7.647 1.00 0.00 N ATOM 126 NH2 ARG A 7 0.564 6.540 9.758 1.00 0.00 N ATOM 0 H ARG A 7 4.081 7.103 5.137 1.00 0.00 H new ATOM 0 HA ARG A 7 6.173 6.690 7.256 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.567 5.193 8.423 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.857 6.792 8.315 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.237 6.125 6.792 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.316 5.018 5.966 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.661 3.643 7.137 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.162 3.470 8.025 1.00 0.00 H new ATOM 0 HE ARG A 7 2.042 4.523 9.866 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.410 5.180 6.882 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.524 6.533 7.528 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.068 6.464 10.642 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.155 7.254 9.640 1.00 0.00 H new ATOM 140 N PRO A 8 5.991 4.076 6.485 1.00 0.00 N ATOM 141 CA PRO A 8 6.397 2.884 5.695 1.00 0.00 C ATOM 142 C PRO A 8 5.341 1.779 5.807 1.00 0.00 C ATOM 143 O PRO A 8 4.800 1.324 4.820 1.00 0.00 O ATOM 144 CB PRO A 8 7.710 2.444 6.335 1.00 0.00 C ATOM 145 CG PRO A 8 7.650 2.968 7.731 1.00 0.00 C ATOM 146 CD PRO A 8 6.815 4.218 7.696 1.00 0.00 C ATOM 0 HA PRO A 8 6.502 3.100 4.632 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.811 1.359 6.324 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.567 2.849 5.797 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.211 2.229 8.402 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.651 3.183 8.105 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.196 4.307 8.589 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.439 5.111 7.650 1.00 0.00 H new ATOM 154 N ILE A 9 5.049 1.342 7.001 1.00 0.00 N ATOM 155 CA ILE A 9 4.031 0.264 7.172 1.00 0.00 C ATOM 156 C ILE A 9 2.621 0.828 6.971 1.00 0.00 C ATOM 157 O ILE A 9 1.897 1.065 7.917 1.00 0.00 O ATOM 158 CB ILE A 9 4.212 -0.226 8.608 1.00 0.00 C ATOM 159 CG1 ILE A 9 5.641 -0.741 8.794 1.00 0.00 C ATOM 160 CG2 ILE A 9 3.223 -1.357 8.892 1.00 0.00 C ATOM 161 CD1 ILE A 9 6.312 0.014 9.943 1.00 0.00 C ATOM 0 H ILE A 9 5.470 1.683 7.865 1.00 0.00 H new ATOM 0 HA ILE A 9 4.156 -0.540 6.447 1.00 0.00 H new ATOM 0 HB ILE A 9 4.028 0.598 9.298 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.629 -1.810 9.006 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.210 -0.605 7.874 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.353 -1.706 9.917 1.00 0.00 H new ATOM 0 HG22 ILE A 9 2.205 -0.992 8.760 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.405 -2.181 8.202 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.330 -0.354 10.075 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.338 1.079 9.713 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.747 -0.145 10.862 1.00 0.00 H new ATOM 173 N VAL A 10 2.225 1.045 5.746 1.00 0.00 N ATOM 174 CA VAL A 10 0.862 1.594 5.492 1.00 0.00 C ATOM 175 C VAL A 10 -0.199 0.707 6.149 1.00 0.00 C ATOM 176 O VAL A 10 -0.014 -0.484 6.315 1.00 0.00 O ATOM 177 CB VAL A 10 0.695 1.591 3.975 1.00 0.00 C ATOM 178 CG1 VAL A 10 1.129 0.239 3.407 1.00 0.00 C ATOM 179 CG2 VAL A 10 -0.776 1.838 3.643 1.00 0.00 C ATOM 0 H VAL A 10 2.785 0.866 4.912 1.00 0.00 H new ATOM 0 HA VAL A 10 0.744 2.595 5.908 1.00 0.00 H new ATOM 0 HB VAL A 10 1.313 2.373 3.535 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.007 0.243 2.324 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.175 0.060 3.654 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.514 -0.551 3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.910 1.838 2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.386 1.049 4.084 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.083 2.803 4.047 1.00 0.00 H new ATOM 189 N HIS A 11 -1.309 1.280 6.533 1.00 0.00 N ATOM 190 CA HIS A 11 -2.373 0.471 7.193 1.00 0.00 C ATOM 191 C HIS A 11 -2.914 -0.609 6.248 1.00 0.00 C ATOM 192 O HIS A 11 -2.235 -1.575 5.961 1.00 0.00 O ATOM 193 CB HIS A 11 -3.454 1.478 7.599 1.00 0.00 C ATOM 194 CG HIS A 11 -3.782 2.343 6.426 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.505 3.519 6.531 1.00 0.00 N ATOM 196 CD2 HIS A 11 -3.487 2.195 5.108 1.00 0.00 C ATOM 197 CE1 HIS A 11 -4.619 4.030 5.291 1.00 0.00 C ATOM 198 NE2 HIS A 11 -4.014 3.258 4.382 1.00 0.00 N ATOM 0 H HIS A 11 -1.524 2.271 6.418 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.996 -0.071 8.061 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.347 0.954 7.941 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.105 2.089 8.431 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.926 1.374 4.687 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.135 4.950 5.059 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.952 3.414 3.376 1.00 0.00 H new ATOM 206 N VAL A 12 -4.126 -0.482 5.774 1.00 0.00 N ATOM 207 CA VAL A 12 -4.671 -1.536 4.874 1.00 0.00 C ATOM 208 C VAL A 12 -3.628 -1.969 3.850 1.00 0.00 C ATOM 209 O VAL A 12 -3.679 -3.071 3.343 1.00 0.00 O ATOM 210 CB VAL A 12 -5.887 -0.930 4.192 1.00 0.00 C ATOM 211 CG1 VAL A 12 -7.075 -1.035 5.141 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.624 0.539 3.848 1.00 0.00 C ATOM 0 H VAL A 12 -4.754 0.297 5.969 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.943 -2.430 5.435 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.097 -1.467 3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.958 -0.605 4.668 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.263 -2.083 5.374 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.855 -0.493 6.061 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.502 0.961 3.360 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.414 1.095 4.762 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.768 0.608 3.177 1.00 0.00 H new ATOM 222 N GLY A 13 -2.661 -1.137 3.558 1.00 0.00 N ATOM 223 CA GLY A 13 -1.610 -1.562 2.593 1.00 0.00 C ATOM 224 C GLY A 13 -1.188 -2.968 3.001 1.00 0.00 C ATOM 225 O GLY A 13 -0.975 -3.839 2.181 1.00 0.00 O ATOM 0 H GLY A 13 -2.556 -0.197 3.940 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.994 -1.553 1.573 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.761 -0.879 2.620 1.00 0.00 H new ATOM 229 N LYS A 14 -1.127 -3.199 4.286 1.00 0.00 N ATOM 230 CA LYS A 14 -0.788 -4.556 4.785 1.00 0.00 C ATOM 231 C LYS A 14 -2.052 -5.421 4.747 1.00 0.00 C ATOM 232 O LYS A 14 -1.995 -6.613 4.520 1.00 0.00 O ATOM 233 CB LYS A 14 -0.311 -4.351 6.224 1.00 0.00 C ATOM 234 CG LYS A 14 1.075 -4.976 6.394 1.00 0.00 C ATOM 235 CD LYS A 14 2.144 -3.968 5.965 1.00 0.00 C ATOM 236 CE LYS A 14 2.134 -3.830 4.441 1.00 0.00 C ATOM 237 NZ LYS A 14 3.527 -3.442 4.082 1.00 0.00 N ATOM 0 H LYS A 14 -1.299 -2.502 5.010 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.024 -5.054 4.188 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.273 -3.287 6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.015 -4.806 6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.230 -5.267 7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.153 -5.883 5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.954 -3.000 6.430 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.126 -4.297 6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.849 -4.766 3.961 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.418 -3.075 4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.601 -3.328 3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.768 -2.544 4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.186 -4.183 4.396 1.00 0.00 H new ATOM 251 N THR A 15 -3.199 -4.821 4.959 1.00 0.00 N ATOM 252 CA THR A 15 -4.463 -5.609 4.921 1.00 0.00 C ATOM 253 C THR A 15 -4.518 -6.431 3.632 1.00 0.00 C ATOM 254 O THR A 15 -4.133 -7.582 3.602 1.00 0.00 O ATOM 255 CB THR A 15 -5.602 -4.588 4.949 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.776 -4.112 6.276 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.892 -5.265 4.479 1.00 0.00 C ATOM 0 H THR A 15 -3.311 -3.826 5.155 1.00 0.00 H new ATOM 0 HA THR A 15 -4.534 -6.301 5.760 1.00 0.00 H new ATOM 0 HB THR A 15 -5.364 -3.752 4.292 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.900 -4.000 6.701 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.709 -4.543 4.496 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.758 -5.637 3.463 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.129 -6.097 5.142 1.00 0.00 H new ATOM 265 N ILE A 16 -4.993 -5.846 2.566 1.00 0.00 N ATOM 266 CA ILE A 16 -5.067 -6.594 1.282 1.00 0.00 C ATOM 267 C ILE A 16 -3.755 -7.344 1.049 1.00 0.00 C ATOM 268 O ILE A 16 -3.718 -8.352 0.373 1.00 0.00 O ATOM 269 CB ILE A 16 -5.287 -5.528 0.208 1.00 0.00 C ATOM 270 CG1 ILE A 16 -4.046 -4.642 0.104 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.495 -4.668 0.584 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.435 -4.783 -1.292 1.00 0.00 C ATOM 0 H ILE A 16 -5.332 -4.885 2.530 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.866 -7.336 1.273 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.468 -6.013 -0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.312 -3.602 0.293 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.317 -4.928 0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.653 -3.908 -0.181 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.381 -5.298 0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.313 -4.185 1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.550 -4.151 -1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.155 -5.822 -1.463 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.165 -4.476 -2.041 1.00 0.00 H new ATOM 284 N HIS A 17 -2.679 -6.871 1.622 1.00 0.00 N ATOM 285 CA HIS A 17 -1.378 -7.569 1.451 1.00 0.00 C ATOM 286 C HIS A 17 -1.396 -8.857 2.261 1.00 0.00 C ATOM 287 O HIS A 17 -0.792 -9.844 1.894 1.00 0.00 O ATOM 288 CB HIS A 17 -0.332 -6.598 2.000 1.00 0.00 C ATOM 289 CG HIS A 17 0.989 -7.303 2.147 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.168 -6.777 1.643 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.334 -8.490 2.742 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.157 -7.638 1.941 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.704 -8.700 2.612 1.00 0.00 N ATOM 0 H HIS A 17 -2.649 -6.031 2.200 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.169 -7.835 0.415 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.227 -5.745 1.330 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.656 -6.207 2.965 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.647 -9.160 3.237 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.192 -7.489 1.671 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.245 -9.494 2.955 1.00 0.00 H new ATOM 301 N ARG A 18 -2.087 -8.858 3.362 1.00 0.00 N ATOM 302 CA ARG A 18 -2.139 -10.088 4.193 1.00 0.00 C ATOM 303 C ARG A 18 -3.098 -11.102 3.572 1.00 0.00 C ATOM 304 O ARG A 18 -3.056 -12.276 3.878 1.00 0.00 O ATOM 305 CB ARG A 18 -2.650 -9.627 5.554 1.00 0.00 C ATOM 306 CG ARG A 18 -2.911 -10.852 6.425 1.00 0.00 C ATOM 307 CD ARG A 18 -4.354 -11.322 6.223 1.00 0.00 C ATOM 308 NE ARG A 18 -4.767 -11.875 7.542 1.00 0.00 N ATOM 309 CZ ARG A 18 -5.002 -13.152 7.670 1.00 0.00 C ATOM 310 NH1 ARG A 18 -5.607 -13.802 6.714 1.00 0.00 N ATOM 311 NH2 ARG A 18 -4.633 -13.779 8.752 1.00 0.00 N ATOM 0 H ARG A 18 -2.616 -8.064 3.722 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.168 -10.576 4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.918 -8.975 6.030 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.565 -9.046 5.436 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.217 -11.651 6.165 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.739 -10.609 7.474 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.999 -10.497 5.921 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.417 -12.078 5.441 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.866 -11.255 8.346 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.896 -13.312 5.867 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.791 -14.800 6.813 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.160 -13.271 9.500 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.817 -14.777 8.851 1.00 0.00 H new ATOM 325 N LEU A 19 -3.962 -10.661 2.701 1.00 0.00 N ATOM 326 CA LEU A 19 -4.920 -11.612 2.071 1.00 0.00 C ATOM 327 C LEU A 19 -4.286 -12.265 0.845 1.00 0.00 C ATOM 328 O LEU A 19 -4.604 -13.383 0.490 1.00 0.00 O ATOM 329 CB LEU A 19 -6.126 -10.765 1.675 1.00 0.00 C ATOM 330 CG LEU A 19 -6.955 -10.449 2.920 1.00 0.00 C ATOM 331 CD1 LEU A 19 -6.406 -9.188 3.588 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.413 -10.218 2.515 1.00 0.00 C ATOM 0 H LEU A 19 -4.046 -9.690 2.400 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.203 -12.420 2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.795 -9.841 1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.735 -11.298 0.945 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.899 -11.285 3.618 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.996 -8.961 4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.367 -9.351 3.874 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.464 -8.352 2.891 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.006 -9.993 3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.469 -9.381 1.819 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.804 -11.116 2.036 1.00 0.00 H new ATOM 344 N VAL A 20 -3.380 -11.586 0.205 1.00 0.00 N ATOM 345 CA VAL A 20 -2.716 -12.186 -0.987 1.00 0.00 C ATOM 346 C VAL A 20 -1.792 -13.296 -0.518 1.00 0.00 C ATOM 347 O VAL A 20 -1.603 -14.297 -1.180 1.00 0.00 O ATOM 348 CB VAL A 20 -1.896 -11.059 -1.639 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.632 -9.737 -1.506 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.536 -10.926 -0.948 1.00 0.00 C ATOM 0 H VAL A 20 -3.070 -10.646 0.452 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.434 -12.603 -1.693 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.755 -11.305 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.044 -8.945 -1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.600 -9.808 -2.001 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.780 -9.508 -0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.034 -10.125 -1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.685 -10.694 0.107 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.012 -11.864 -1.039 1.00 0.00 H new ATOM 360 N THR A 21 -1.198 -13.106 0.626 1.00 0.00 N ATOM 361 CA THR A 21 -0.268 -14.127 1.143 1.00 0.00 C ATOM 362 C THR A 21 -1.021 -15.141 2.005 1.00 0.00 C ATOM 363 O THR A 21 -0.854 -16.337 1.867 1.00 0.00 O ATOM 364 CB THR A 21 0.749 -13.351 1.980 1.00 0.00 C ATOM 365 OG1 THR A 21 0.094 -12.281 2.646 1.00 0.00 O ATOM 366 CG2 THR A 21 1.844 -12.794 1.070 1.00 0.00 C ATOM 0 H THR A 21 -1.321 -12.286 1.220 1.00 0.00 H new ATOM 0 HA THR A 21 0.213 -14.691 0.344 1.00 0.00 H new ATOM 0 HB THR A 21 1.197 -14.018 2.717 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.108 -11.484 2.077 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.568 -12.241 1.668 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.347 -13.616 0.560 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.399 -12.127 0.331 1.00 0.00 H new ATOM 374 N GLY A 22 -1.848 -14.668 2.894 1.00 0.00 N ATOM 375 CA GLY A 22 -2.615 -15.600 3.770 1.00 0.00 C ATOM 376 C GLY A 22 -3.731 -16.261 2.959 1.00 0.00 C ATOM 377 O GLY A 22 -4.698 -15.582 2.657 1.00 0.00 O ATOM 378 OXT GLY A 22 -3.598 -17.434 2.655 1.00 0.00 O ATOM 0 H GLY A 22 -2.027 -13.677 3.053 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.950 -16.360 4.180 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.038 -15.057 4.615 1.00 0.00 H new TER 382 GLY A 22