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+ 148:sc= 0.982 (180deg=0.323) USER MOD Single : A 3 HIS : no HD1:sc= -0.195 X(o=-0.19,f=-0.38) USER MOD Single : A 4 HIS : no HD1:sc= -0.137 X(o=-0.14,f=0) 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 110:sc= 1.31 USER MOD Single : A 17 HIS : no HD1:sc= -0.267 X(o=-0.27,f=-0.14) USER MOD Single : A 21 THR OG1 : rot 82:sc= 0.977 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.254 15.587 -0.166 1.00 0.00 N ATOM 2 CA PHE A 1 0.136 14.633 -0.423 1.00 0.00 C ATOM 3 C PHE A 1 0.231 13.440 0.532 1.00 0.00 C ATOM 4 O PHE A 1 0.125 12.298 0.129 1.00 0.00 O ATOM 5 CB PHE A 1 0.327 14.181 -1.871 1.00 0.00 C ATOM 6 CG PHE A 1 0.264 15.383 -2.783 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.970 15.977 -3.075 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.441 15.904 -3.335 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.028 17.092 -3.919 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.382 17.020 -4.180 1.00 0.00 C ATOM 11 CZ PHE A 1 0.148 17.614 -4.471 1.00 0.00 C ATOM 0 H1 PHE A 1 1.526 16.051 -1.056 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.946 16.306 0.520 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.070 15.070 0.218 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.842 15.088 -0.265 1.00 0.00 H new ATOM 0 HB2 PHE A 1 1.286 13.676 -1.983 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.445 13.462 -2.144 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.877 15.575 -2.649 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.393 15.446 -3.110 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.980 17.550 -4.144 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.289 17.422 -4.607 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.103 18.475 -5.121 1.00 0.00 H new ATOM 23 N PHE A 2 0.430 13.696 1.797 1.00 0.00 N ATOM 24 CA PHE A 2 0.531 12.579 2.779 1.00 0.00 C ATOM 25 C PHE A 2 -0.600 11.573 2.553 1.00 0.00 C ATOM 26 O PHE A 2 -0.440 10.386 2.756 1.00 0.00 O ATOM 27 CB PHE A 2 0.394 13.242 4.151 1.00 0.00 C ATOM 28 CG PHE A 2 1.761 13.626 4.665 1.00 0.00 C ATOM 29 CD1 PHE A 2 2.773 13.983 3.767 1.00 0.00 C ATOM 30 CD2 PHE A 2 2.015 13.627 6.043 1.00 0.00 C ATOM 31 CE1 PHE A 2 4.040 14.341 4.244 1.00 0.00 C ATOM 32 CE2 PHE A 2 3.282 13.984 6.520 1.00 0.00 C ATOM 33 CZ PHE A 2 4.294 14.341 5.622 1.00 0.00 C ATOM 0 H PHE A 2 0.527 14.631 2.193 1.00 0.00 H new ATOM 0 HA PHE A 2 1.468 12.030 2.685 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.240 14.126 4.078 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.090 12.560 4.850 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.577 13.982 2.705 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.234 13.353 6.737 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.821 14.617 3.550 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.478 13.984 7.582 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.271 14.617 5.991 1.00 0.00 H new ATOM 43 N HIS A 3 -1.742 12.040 2.133 1.00 0.00 N ATOM 44 CA HIS A 3 -2.883 11.112 1.892 1.00 0.00 C ATOM 45 C HIS A 3 -2.449 9.971 0.971 1.00 0.00 C ATOM 46 O HIS A 3 -2.293 8.843 1.396 1.00 0.00 O ATOM 47 CB HIS A 3 -3.960 11.966 1.222 1.00 0.00 C ATOM 48 CG HIS A 3 -5.303 11.631 1.809 1.00 0.00 C ATOM 49 ND1 HIS A 3 -6.416 11.386 1.019 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.728 11.496 3.107 1.00 0.00 C ATOM 51 CE1 HIS A 3 -7.446 11.119 1.841 1.00 0.00 C ATOM 52 NE2 HIS A 3 -7.083 11.172 3.125 1.00 0.00 N ATOM 0 H HIS A 3 -1.935 13.024 1.946 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.245 10.656 2.813 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.742 13.024 1.366 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.966 11.785 0.147 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.107 11.622 3.981 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -8.446 10.889 1.504 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.671 11.010 3.943 1.00 0.00 H new ATOM 60 N HIS A 4 -2.254 10.259 -0.284 1.00 0.00 N ATOM 61 CA HIS A 4 -1.831 9.201 -1.244 1.00 0.00 C ATOM 62 C HIS A 4 -0.792 8.280 -0.606 1.00 0.00 C ATOM 63 O HIS A 4 -1.024 7.101 -0.420 1.00 0.00 O ATOM 64 CB HIS A 4 -1.219 9.960 -2.419 1.00 0.00 C ATOM 65 CG HIS A 4 -2.316 10.495 -3.298 1.00 0.00 C ATOM 66 ND1 HIS A 4 -2.147 10.687 -4.659 1.00 0.00 N ATOM 67 CD2 HIS A 4 -3.603 10.885 -3.021 1.00 0.00 C ATOM 68 CE1 HIS A 4 -3.303 11.171 -5.148 1.00 0.00 C ATOM 69 NE2 HIS A 4 -4.224 11.312 -4.191 1.00 0.00 N ATOM 0 H HIS A 4 -2.370 11.188 -0.690 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.665 8.569 -1.550 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.600 10.779 -2.053 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.568 9.300 -2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.063 10.864 -2.044 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.466 11.416 -6.187 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.178 11.658 -4.295 1.00 0.00 H new ATOM 77 N ILE A 5 0.349 8.805 -0.271 1.00 0.00 N ATOM 78 CA ILE A 5 1.402 7.956 0.354 1.00 0.00 C ATOM 79 C ILE A 5 0.782 7.045 1.412 1.00 0.00 C ATOM 80 O ILE A 5 0.781 5.837 1.286 1.00 0.00 O ATOM 81 CB ILE A 5 2.380 8.940 0.996 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.918 9.892 -0.074 1.00 0.00 C ATOM 83 CG2 ILE A 5 3.542 8.169 1.623 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.565 11.332 0.302 1.00 0.00 C ATOM 0 H ILE A 5 0.601 9.785 -0.402 1.00 0.00 H new ATOM 0 HA ILE A 5 1.897 7.310 -0.371 1.00 0.00 H new ATOM 0 HB ILE A 5 1.866 9.512 1.768 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.999 9.783 -0.163 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.491 9.643 -1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.239 8.871 2.081 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.159 7.489 2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.057 7.597 0.852 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.948 12.011 -0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.482 11.435 0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.013 11.577 1.265 1.00 0.00 H new ATOM 96 N PHE A 6 0.254 7.619 2.452 1.00 0.00 N ATOM 97 CA PHE A 6 -0.370 6.796 3.528 1.00 0.00 C ATOM 98 C PHE A 6 -1.311 5.743 2.932 1.00 0.00 C ATOM 99 O PHE A 6 -1.623 4.754 3.565 1.00 0.00 O ATOM 100 CB PHE A 6 -1.155 7.795 4.381 1.00 0.00 C ATOM 101 CG PHE A 6 -0.754 7.645 5.828 1.00 0.00 C ATOM 102 CD1 PHE A 6 -1.223 6.558 6.573 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.086 8.593 6.424 1.00 0.00 C ATOM 104 CE1 PHE A 6 -0.852 6.418 7.915 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.458 8.453 7.766 1.00 0.00 C ATOM 106 CZ PHE A 6 -0.012 7.365 8.512 1.00 0.00 C ATOM 0 H PHE A 6 0.226 8.627 2.607 1.00 0.00 H new ATOM 0 HA PHE A 6 0.375 6.252 4.109 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.959 8.812 4.042 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.225 7.623 4.269 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.871 5.827 6.113 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.447 9.432 5.848 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.214 5.579 8.490 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.107 9.184 8.226 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.274 7.257 9.548 1.00 0.00 H new ATOM 116 N ARG A 7 -1.774 5.944 1.727 1.00 0.00 N ATOM 117 CA ARG A 7 -2.698 4.945 1.113 1.00 0.00 C ATOM 118 C ARG A 7 -1.912 3.813 0.443 1.00 0.00 C ATOM 119 O ARG A 7 -2.071 2.655 0.773 1.00 0.00 O ATOM 120 CB ARG A 7 -3.490 5.724 0.062 1.00 0.00 C ATOM 121 CG ARG A 7 -3.974 7.048 0.653 1.00 0.00 C ATOM 122 CD ARG A 7 -5.502 7.097 0.617 1.00 0.00 C ATOM 123 NE ARG A 7 -5.827 8.210 -0.318 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.093 7.955 -1.570 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.607 6.885 -2.138 1.00 0.00 N ATOM 126 NH2 ARG A 7 -6.846 8.773 -2.256 1.00 0.00 N ATOM 0 H ARG A 7 -1.554 6.752 1.144 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.342 4.483 1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.866 5.912 -0.811 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.342 5.134 -0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.621 7.151 1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.560 7.883 0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.920 6.153 0.268 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.915 7.281 1.609 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.842 9.172 0.020 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.018 6.246 -1.603 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.816 6.687 -3.117 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.225 9.610 -1.813 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.055 8.575 -3.235 1.00 0.00 H new ATOM 140 N ALA A 8 -1.084 4.141 -0.509 1.00 0.00 N ATOM 141 CA ALA A 8 -0.304 3.084 -1.220 1.00 0.00 C ATOM 142 C ALA A 8 0.761 2.466 -0.310 1.00 0.00 C ATOM 143 O ALA A 8 1.133 1.323 -0.475 1.00 0.00 O ATOM 144 CB ALA A 8 0.353 3.808 -2.396 1.00 0.00 C ATOM 0 H ALA A 8 -0.912 5.095 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.943 2.260 -1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.948 3.100 -2.973 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.418 4.239 -3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.998 4.602 -2.020 1.00 0.00 H new ATOM 150 N ILE A 9 1.266 3.207 0.638 1.00 0.00 N ATOM 151 CA ILE A 9 2.318 2.646 1.539 1.00 0.00 C ATOM 152 C ILE A 9 1.683 1.781 2.640 1.00 0.00 C ATOM 153 O ILE A 9 2.175 0.721 2.971 1.00 0.00 O ATOM 154 CB ILE A 9 3.039 3.883 2.113 1.00 0.00 C ATOM 155 CG1 ILE A 9 4.428 3.976 1.485 1.00 0.00 C ATOM 156 CG2 ILE A 9 3.187 3.786 3.637 1.00 0.00 C ATOM 157 CD1 ILE A 9 5.152 2.644 1.674 1.00 0.00 C ATOM 0 H ILE A 9 0.999 4.173 0.829 1.00 0.00 H new ATOM 0 HA ILE A 9 3.014 1.988 1.019 1.00 0.00 H new ATOM 0 HB ILE A 9 2.446 4.768 1.882 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.346 4.212 0.424 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.997 4.782 1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.699 4.673 4.010 1.00 0.00 H new ATOM 0 HG22 ILE A 9 2.200 3.717 4.095 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.767 2.899 3.890 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.145 2.703 1.228 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.245 2.428 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.584 1.849 1.191 1.00 0.00 H new ATOM 169 N VAL A 10 0.608 2.233 3.213 1.00 0.00 N ATOM 170 CA VAL A 10 -0.048 1.443 4.296 1.00 0.00 C ATOM 171 C VAL A 10 -0.579 0.114 3.747 1.00 0.00 C ATOM 172 O VAL A 10 -0.319 -0.941 4.292 1.00 0.00 O ATOM 173 CB VAL A 10 -1.201 2.317 4.782 1.00 0.00 C ATOM 174 CG1 VAL A 10 -2.133 1.489 5.667 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.643 3.490 5.591 1.00 0.00 C ATOM 0 H VAL A 10 0.152 3.115 2.981 1.00 0.00 H new ATOM 0 HA VAL A 10 0.647 1.197 5.099 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.756 2.695 3.924 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.956 2.114 6.014 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.530 0.651 5.094 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.578 1.111 6.526 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.465 4.116 5.939 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.088 3.109 6.449 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.022 4.082 4.962 1.00 0.00 H new ATOM 185 N HIS A 11 -1.326 0.157 2.678 1.00 0.00 N ATOM 186 CA HIS A 11 -1.878 -1.105 2.104 1.00 0.00 C ATOM 187 C HIS A 11 -0.745 -2.044 1.679 1.00 0.00 C ATOM 188 O HIS A 11 -0.686 -3.185 2.092 1.00 0.00 O ATOM 189 CB HIS A 11 -2.693 -0.663 0.889 1.00 0.00 C ATOM 190 CG HIS A 11 -4.159 -0.822 1.190 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.877 -1.939 0.795 1.00 0.00 N ATOM 192 CD2 HIS A 11 -5.053 -0.015 1.849 1.00 0.00 C ATOM 193 CE1 HIS A 11 -6.145 -1.776 1.216 1.00 0.00 C ATOM 194 NE2 HIS A 11 -6.306 -0.619 1.865 1.00 0.00 N ATOM 0 H HIS A 11 -1.578 1.009 2.177 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.483 -1.653 2.826 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.470 0.376 0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.422 -1.260 0.018 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.819 0.943 2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.936 -2.493 1.050 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.163 -0.257 2.282 1.00 0.00 H new ATOM 202 N VAL A 12 0.156 -1.578 0.858 1.00 0.00 N ATOM 203 CA VAL A 12 1.278 -2.454 0.412 1.00 0.00 C ATOM 204 C VAL A 12 1.989 -3.061 1.624 1.00 0.00 C ATOM 205 O VAL A 12 2.311 -4.231 1.645 1.00 0.00 O ATOM 206 CB VAL A 12 2.224 -1.532 -0.356 1.00 0.00 C ATOM 207 CG1 VAL A 12 2.705 -0.414 0.568 1.00 0.00 C ATOM 208 CG2 VAL A 12 3.428 -2.336 -0.847 1.00 0.00 C ATOM 0 H VAL A 12 0.165 -0.632 0.477 1.00 0.00 H new ATOM 0 HA VAL A 12 0.931 -3.284 -0.203 1.00 0.00 H new ATOM 0 HB VAL A 12 1.700 -1.101 -1.209 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.380 0.245 0.021 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.848 0.158 0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.230 -0.846 1.419 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.104 -1.680 -1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.952 -2.765 0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.088 -3.137 -1.504 1.00 0.00 H new ATOM 218 N ALA A 13 2.238 -2.274 2.634 1.00 0.00 N ATOM 219 CA ALA A 13 2.930 -2.809 3.843 1.00 0.00 C ATOM 220 C ALA A 13 2.052 -3.848 4.548 1.00 0.00 C ATOM 221 O ALA A 13 2.366 -5.022 4.579 1.00 0.00 O ATOM 222 CB ALA A 13 3.146 -1.592 4.744 1.00 0.00 C ATOM 0 H ALA A 13 1.993 -1.285 2.676 1.00 0.00 H new ATOM 0 HA ALA A 13 3.867 -3.307 3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.652 -1.902 5.659 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.758 -0.857 4.222 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.182 -1.149 4.995 1.00 0.00 H new ATOM 228 N LYS A 14 0.956 -3.425 5.117 1.00 0.00 N ATOM 229 CA LYS A 14 0.061 -4.387 5.825 1.00 0.00 C ATOM 230 C LYS A 14 -0.151 -5.648 4.981 1.00 0.00 C ATOM 231 O LYS A 14 0.300 -6.720 5.327 1.00 0.00 O ATOM 232 CB LYS A 14 -1.261 -3.638 6.003 1.00 0.00 C ATOM 233 CG LYS A 14 -2.215 -4.482 6.851 1.00 0.00 C ATOM 234 CD LYS A 14 -1.507 -4.919 8.134 1.00 0.00 C ATOM 235 CE LYS A 14 -0.931 -3.690 8.842 1.00 0.00 C ATOM 236 NZ LYS A 14 -0.478 -4.188 10.171 1.00 0.00 N ATOM 0 H LYS A 14 0.641 -2.455 5.123 1.00 0.00 H new ATOM 0 HA LYS A 14 0.483 -4.713 6.776 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.084 -2.676 6.484 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.708 -3.431 5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.108 -3.907 7.094 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.542 -5.356 6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.207 -5.436 8.791 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.710 -5.624 7.900 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.103 -3.262 8.278 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.682 -2.908 8.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.070 -3.402 10.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.289 -4.584 10.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.242 -4.927 10.038 1.00 0.00 H new ATOM 250 N THR A 15 -0.837 -5.524 3.879 1.00 0.00 N ATOM 251 CA THR A 15 -1.086 -6.712 3.010 1.00 0.00 C ATOM 252 C THR A 15 0.167 -7.576 2.903 1.00 0.00 C ATOM 253 O THR A 15 0.189 -8.706 3.342 1.00 0.00 O ATOM 254 CB THR A 15 -1.413 -6.132 1.651 1.00 0.00 C ATOM 255 OG1 THR A 15 -2.359 -5.081 1.792 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.983 -7.230 0.752 1.00 0.00 C ATOM 0 H THR A 15 -1.238 -4.649 3.540 1.00 0.00 H new ATOM 0 HA THR A 15 -1.881 -7.343 3.408 1.00 0.00 H new ATOM 0 HB THR A 15 -0.505 -5.733 1.199 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.924 -4.223 1.606 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.219 -6.813 -0.227 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.247 -8.026 0.639 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.890 -7.634 1.202 1.00 0.00 H new ATOM 264 N ILE A 16 1.215 -7.057 2.321 1.00 0.00 N ATOM 265 CA ILE A 16 2.459 -7.864 2.202 1.00 0.00 C ATOM 266 C ILE A 16 2.740 -8.517 3.550 1.00 0.00 C ATOM 267 O ILE A 16 3.024 -9.695 3.636 1.00 0.00 O ATOM 268 CB ILE A 16 3.552 -6.856 1.825 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.554 -6.647 0.306 1.00 0.00 C ATOM 270 CG2 ILE A 16 4.923 -7.384 2.260 1.00 0.00 C ATOM 271 CD1 ILE A 16 2.117 -6.496 -0.204 1.00 0.00 C ATOM 0 H ILE A 16 1.262 -6.117 1.927 1.00 0.00 H new ATOM 0 HA ILE A 16 2.396 -8.660 1.460 1.00 0.00 H new ATOM 0 HB ILE A 16 3.351 -5.910 2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.133 -5.759 0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.036 -7.492 -0.185 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.694 -6.662 1.989 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.930 -7.533 3.340 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.122 -8.333 1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.128 -6.348 -1.284 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.550 -7.396 0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.649 -5.636 0.275 1.00 0.00 H new ATOM 283 N HIS A 17 2.632 -7.763 4.608 1.00 0.00 N ATOM 284 CA HIS A 17 2.859 -8.345 5.954 1.00 0.00 C ATOM 285 C HIS A 17 1.746 -9.346 6.250 1.00 0.00 C ATOM 286 O HIS A 17 1.925 -10.288 6.997 1.00 0.00 O ATOM 287 CB HIS A 17 2.802 -7.163 6.922 1.00 0.00 C ATOM 288 CG HIS A 17 4.104 -7.062 7.668 1.00 0.00 C ATOM 289 ND1 HIS A 17 4.177 -6.580 8.965 1.00 0.00 N ATOM 290 CD2 HIS A 17 5.391 -7.380 7.312 1.00 0.00 C ATOM 291 CE1 HIS A 17 5.469 -6.620 9.340 1.00 0.00 C ATOM 292 NE2 HIS A 17 6.252 -7.099 8.369 1.00 0.00 N ATOM 0 H HIS A 17 2.397 -6.771 4.596 1.00 0.00 H new ATOM 0 HA HIS A 17 3.810 -8.872 6.037 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.612 -6.240 6.375 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.978 -7.293 7.623 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.690 -7.786 6.357 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.829 -6.304 10.308 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.263 -7.230 8.396 1.00 0.00 H new ATOM 300 N ARG A 18 0.599 -9.162 5.649 1.00 0.00 N ATOM 301 CA ARG A 18 -0.515 -10.121 5.880 1.00 0.00 C ATOM 302 C ARG A 18 -0.300 -11.356 5.005 1.00 0.00 C ATOM 303 O ARG A 18 -0.447 -12.478 5.447 1.00 0.00 O ATOM 304 CB ARG A 18 -1.788 -9.375 5.467 1.00 0.00 C ATOM 305 CG ARG A 18 -3.007 -10.278 5.658 1.00 0.00 C ATOM 306 CD ARG A 18 -2.895 -10.997 6.997 1.00 0.00 C ATOM 307 NE ARG A 18 -4.116 -11.842 7.088 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.255 -11.310 7.442 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.365 -10.015 7.562 1.00 0.00 N ATOM 310 NH2 ARG A 18 -6.288 -12.075 7.670 1.00 0.00 N ATOM 0 H ARG A 18 0.389 -8.393 5.012 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.576 -10.457 6.915 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.899 -8.469 6.063 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.715 -9.063 4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.922 -9.686 5.625 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.068 -11.003 4.847 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.991 -11.604 7.044 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.845 -10.287 7.822 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.064 -12.838 6.874 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.560 -9.416 7.379 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.256 -9.602 7.839 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.205 -13.087 7.572 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.178 -11.661 7.947 1.00 0.00 H new ATOM 324 N LEU A 19 0.071 -11.155 3.769 1.00 0.00 N ATOM 325 CA LEU A 19 0.320 -12.314 2.869 1.00 0.00 C ATOM 326 C LEU A 19 1.642 -12.976 3.259 1.00 0.00 C ATOM 327 O LEU A 19 1.807 -14.174 3.148 1.00 0.00 O ATOM 328 CB LEU A 19 0.406 -11.721 1.462 1.00 0.00 C ATOM 329 CG LEU A 19 0.478 -12.849 0.431 1.00 0.00 C ATOM 330 CD1 LEU A 19 1.847 -13.528 0.508 1.00 0.00 C ATOM 331 CD2 LEU A 19 -0.617 -13.877 0.722 1.00 0.00 C ATOM 0 H LEU A 19 0.212 -10.238 3.345 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.460 -13.073 2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.463 -11.093 1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.286 -11.083 1.379 1.00 0.00 H new ATOM 0 HG LEU A 19 0.334 -12.436 -0.567 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.897 -14.331 -0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.628 -12.797 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.993 -13.940 1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.566 -14.681 -0.012 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.473 -14.289 1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.593 -13.395 0.665 1.00 0.00 H new ATOM 343 N VAL A 20 2.581 -12.198 3.727 1.00 0.00 N ATOM 344 CA VAL A 20 3.891 -12.777 4.138 1.00 0.00 C ATOM 345 C VAL A 20 3.738 -13.512 5.471 1.00 0.00 C ATOM 346 O VAL A 20 4.428 -14.474 5.746 1.00 0.00 O ATOM 347 CB VAL A 20 4.826 -11.577 4.294 1.00 0.00 C ATOM 348 CG1 VAL A 20 6.083 -12.004 5.054 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.219 -11.054 2.910 1.00 0.00 C ATOM 0 H VAL A 20 2.497 -11.188 3.842 1.00 0.00 H new ATOM 0 HA VAL A 20 4.273 -13.496 3.414 1.00 0.00 H new ATOM 0 HB VAL A 20 4.317 -10.789 4.849 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.749 -11.149 5.165 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.803 -12.376 6.039 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.593 -12.792 4.500 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.885 -10.199 3.020 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.728 -11.842 2.355 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.324 -10.749 2.369 1.00 0.00 H new ATOM 359 N THR A 21 2.832 -13.067 6.299 1.00 0.00 N ATOM 360 CA THR A 21 2.626 -13.738 7.614 1.00 0.00 C ATOM 361 C THR A 21 1.837 -15.035 7.423 1.00 0.00 C ATOM 362 O THR A 21 1.925 -15.951 8.216 1.00 0.00 O ATOM 363 CB THR A 21 1.823 -12.738 8.447 1.00 0.00 C ATOM 364 OG1 THR A 21 2.666 -11.664 8.840 1.00 0.00 O ATOM 365 CG2 THR A 21 1.267 -13.435 9.689 1.00 0.00 C ATOM 0 H THR A 21 2.225 -12.267 6.121 1.00 0.00 H new ATOM 0 HA THR A 21 3.567 -14.005 8.096 1.00 0.00 H new ATOM 0 HB THR A 21 0.997 -12.351 7.851 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.731 -11.014 8.109 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.695 -12.721 10.282 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.618 -14.257 9.385 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.091 -13.825 10.287 1.00 0.00 H new ATOM 373 N GLY A 22 1.064 -15.119 6.376 1.00 0.00 N ATOM 374 CA GLY A 22 0.267 -16.355 6.132 1.00 0.00 C ATOM 375 C GLY A 22 -0.358 -16.292 4.737 1.00 0.00 C ATOM 376 O GLY A 22 -1.571 -16.381 4.649 1.00 0.00 O ATOM 377 OXT GLY A 22 0.388 -16.155 3.781 1.00 0.00 O ATOM 0 H GLY A 22 0.949 -14.384 5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.905 -17.235 6.217 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.513 -16.453 6.887 1.00 0.00 H new TER 381 GLY A 22