USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 191 hydrogens (1 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 1 PHE N :NH3+ 178:sc= 1.02 (180deg=0.0753) USER MOD Set 1.2: A 4 HIS : no HD1:sc= 0.955 K(o=2,f=-10!) USER MOD Single : A 3 HIS : no HD1:sc= 0.0974 K(o=0.097,f=-1.4) 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 -71:sc= 1.08 USER MOD Single : A 17 HIS : no HD1:sc= -0.344 X(o=-0.34,f=-0.065) USER MOD Single : A 21 THR OG1 : rot 110:sc= 0.837 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.767 3.479 14.839 1.00 0.00 N ATOM 2 CA PHE A 1 -15.183 2.616 13.763 1.00 0.00 C ATOM 3 C PHE A 1 -13.950 3.299 13.169 1.00 0.00 C ATOM 4 O PHE A 1 -12.866 2.728 13.179 1.00 0.00 O ATOM 5 CB PHE A 1 -16.239 2.373 12.670 1.00 0.00 C ATOM 6 CG PHE A 1 -17.375 1.551 13.242 1.00 0.00 C ATOM 7 CD1 PHE A 1 -17.227 0.192 13.397 1.00 0.00 C ATOM 8 CD2 PHE A 1 -18.549 2.161 13.616 1.00 0.00 C ATOM 9 CE1 PHE A 1 -18.255 -0.555 13.925 1.00 0.00 C ATOM 10 CE2 PHE A 1 -19.575 1.414 14.145 1.00 0.00 C ATOM 11 CZ PHE A 1 -19.427 0.056 14.299 1.00 0.00 C ATOM 0 H1 PHE A 1 -16.624 3.029 15.218 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.072 3.599 15.603 1.00 0.00 H new ATOM 0 H3 PHE A 1 -16.011 4.410 14.444 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.884 1.657 14.185 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -16.617 3.325 12.296 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -15.790 1.853 11.824 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -16.305 -0.288 13.105 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -18.665 3.228 13.494 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -18.140 -1.622 14.045 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -20.497 1.894 14.439 1.00 0.00 H new ATOM 0 HZ PHE A 1 -20.233 -0.531 14.714 1.00 0.00 H new ATOM 23 N PHE A 2 -14.113 4.524 12.657 1.00 0.00 N ATOM 24 CA PHE A 2 -12.985 5.257 12.063 1.00 0.00 C ATOM 25 C PHE A 2 -11.895 5.532 13.103 1.00 0.00 C ATOM 26 O PHE A 2 -10.710 5.341 12.840 1.00 0.00 O ATOM 27 CB PHE A 2 -13.478 6.582 11.466 1.00 0.00 C ATOM 28 CG PHE A 2 -14.460 6.302 10.349 1.00 0.00 C ATOM 29 CD1 PHE A 2 -14.019 5.757 9.166 1.00 0.00 C ATOM 30 CD2 PHE A 2 -15.793 6.592 10.518 1.00 0.00 C ATOM 31 CE1 PHE A 2 -14.912 5.502 8.152 1.00 0.00 C ATOM 32 CE2 PHE A 2 -16.686 6.338 9.503 1.00 0.00 C ATOM 33 CZ PHE A 2 -16.245 5.793 8.320 1.00 0.00 C ATOM 0 H PHE A 2 -15.001 5.025 12.641 1.00 0.00 H new ATOM 0 HA PHE A 2 -12.557 4.638 11.274 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -13.953 7.186 12.239 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.634 7.158 11.086 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -12.972 5.529 9.033 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -16.139 7.019 11.448 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -14.566 5.073 7.223 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -17.733 6.567 9.635 1.00 0.00 H new ATOM 0 HZ PHE A 2 -16.946 5.594 7.523 1.00 0.00 H new ATOM 43 N HIS A 3 -12.314 5.971 14.288 1.00 0.00 N ATOM 44 CA HIS A 3 -11.383 6.269 15.382 1.00 0.00 C ATOM 45 C HIS A 3 -10.591 5.015 15.776 1.00 0.00 C ATOM 46 O HIS A 3 -9.398 5.084 16.067 1.00 0.00 O ATOM 47 CB HIS A 3 -12.164 6.782 16.596 1.00 0.00 C ATOM 48 CG HIS A 3 -12.827 8.087 16.256 1.00 0.00 C ATOM 49 ND1 HIS A 3 -13.987 8.146 15.499 1.00 0.00 N ATOM 50 CD2 HIS A 3 -12.515 9.387 16.567 1.00 0.00 C ATOM 51 CE1 HIS A 3 -14.328 9.443 15.381 1.00 0.00 C ATOM 52 NE2 HIS A 3 -13.465 10.242 16.014 1.00 0.00 N ATOM 0 H HIS A 3 -13.295 6.130 14.519 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.683 7.033 15.044 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -12.913 6.049 16.895 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -11.492 6.914 17.444 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -11.662 9.699 17.152 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.194 9.795 14.840 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -13.495 11.260 16.079 1.00 0.00 H new ATOM 60 N HIS A 4 -11.276 3.872 15.765 1.00 0.00 N ATOM 61 CA HIS A 4 -10.661 2.588 16.107 1.00 0.00 C ATOM 62 C HIS A 4 -9.632 2.174 15.043 1.00 0.00 C ATOM 63 O HIS A 4 -8.545 1.692 15.365 1.00 0.00 O ATOM 64 CB HIS A 4 -11.757 1.518 16.206 1.00 0.00 C ATOM 65 CG HIS A 4 -12.816 1.971 17.177 1.00 0.00 C ATOM 66 ND1 HIS A 4 -13.858 2.802 16.796 1.00 0.00 N ATOM 67 CD2 HIS A 4 -12.998 1.731 18.516 1.00 0.00 C ATOM 68 CE1 HIS A 4 -14.614 3.030 17.886 1.00 0.00 C ATOM 69 NE2 HIS A 4 -14.133 2.400 18.962 1.00 0.00 N ATOM 0 H HIS A 4 -12.264 3.808 15.521 1.00 0.00 H new ATOM 0 HA HIS A 4 -10.146 2.687 17.062 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.199 1.343 15.225 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.328 0.572 16.535 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -12.357 1.116 19.130 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -15.501 3.647 17.891 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -14.516 2.408 19.907 1.00 0.00 H new ATOM 77 N ILE A 5 -10.003 2.372 13.778 1.00 0.00 N ATOM 78 CA ILE A 5 -9.134 2.028 12.644 1.00 0.00 C ATOM 79 C ILE A 5 -7.858 2.880 12.628 1.00 0.00 C ATOM 80 O ILE A 5 -6.762 2.356 12.426 1.00 0.00 O ATOM 81 CB ILE A 5 -9.898 2.209 11.321 1.00 0.00 C ATOM 82 CG1 ILE A 5 -11.000 1.146 11.214 1.00 0.00 C ATOM 83 CG2 ILE A 5 -8.933 2.056 10.138 1.00 0.00 C ATOM 84 CD1 ILE A 5 -11.973 1.521 10.090 1.00 0.00 C ATOM 0 H ILE A 5 -10.903 2.770 13.508 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.839 0.985 12.758 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.343 3.204 11.300 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.558 0.169 11.015 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.535 1.067 12.160 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.479 2.185 9.204 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.150 2.811 10.208 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.483 1.063 10.161 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.754 0.764 10.017 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.425 2.489 10.308 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.433 1.577 9.145 1.00 0.00 H new ATOM 96 N PHE A 6 -7.997 4.186 12.873 1.00 0.00 N ATOM 97 CA PHE A 6 -6.836 5.084 12.907 1.00 0.00 C ATOM 98 C PHE A 6 -5.939 4.782 14.114 1.00 0.00 C ATOM 99 O PHE A 6 -4.713 4.840 14.016 1.00 0.00 O ATOM 100 CB PHE A 6 -7.296 6.549 12.954 1.00 0.00 C ATOM 101 CG PHE A 6 -7.845 6.961 11.603 1.00 0.00 C ATOM 102 CD1 PHE A 6 -7.040 6.909 10.490 1.00 0.00 C ATOM 103 CD2 PHE A 6 -9.146 7.392 11.491 1.00 0.00 C ATOM 104 CE1 PHE A 6 -7.536 7.290 9.265 1.00 0.00 C ATOM 105 CE2 PHE A 6 -9.642 7.773 10.267 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.837 7.721 9.153 1.00 0.00 C ATOM 0 H PHE A 6 -8.892 4.643 13.049 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.258 4.918 11.998 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.061 6.675 13.721 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.460 7.193 13.228 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.019 6.569 10.577 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.779 7.431 12.365 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.903 7.251 8.391 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.663 8.113 10.180 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.227 8.019 8.191 1.00 0.00 H new ATOM 116 N ARG A 7 -6.562 4.450 15.247 1.00 0.00 N ATOM 117 CA ARG A 7 -5.821 4.128 16.472 1.00 0.00 C ATOM 118 C ARG A 7 -4.954 2.875 16.281 1.00 0.00 C ATOM 119 O ARG A 7 -3.803 2.837 16.716 1.00 0.00 O ATOM 120 CB ARG A 7 -6.800 3.911 17.634 1.00 0.00 C ATOM 121 CG ARG A 7 -6.018 3.652 18.928 1.00 0.00 C ATOM 122 CD ARG A 7 -6.990 3.395 20.081 1.00 0.00 C ATOM 123 NE ARG A 7 -6.249 3.271 21.340 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.687 2.125 21.712 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.795 1.069 20.952 1.00 0.00 N ATOM 126 NH2 ARG A 7 -5.027 2.057 22.835 1.00 0.00 N ATOM 0 H ARG A 7 -7.576 4.397 15.343 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.164 4.967 16.702 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.438 4.787 17.753 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.454 3.066 17.418 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.358 2.794 18.799 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.385 4.509 19.158 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.709 4.211 20.151 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.559 2.485 19.893 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.162 4.086 21.947 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.310 1.124 20.073 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.364 0.189 21.237 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.942 2.883 23.428 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.596 1.178 23.121 1.00 0.00 H new ATOM 140 N GLY A 8 -5.515 1.858 15.621 1.00 0.00 N ATOM 141 CA GLY A 8 -4.787 0.608 15.364 1.00 0.00 C ATOM 142 C GLY A 8 -3.574 0.833 14.459 1.00 0.00 C ATOM 143 O GLY A 8 -2.538 0.195 14.632 1.00 0.00 O ATOM 0 H GLY A 8 -6.467 1.873 15.255 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.460 0.177 16.310 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.458 -0.115 14.900 1.00 0.00 H new ATOM 147 N ILE A 9 -3.706 1.766 13.513 1.00 0.00 N ATOM 148 CA ILE A 9 -2.600 2.089 12.601 1.00 0.00 C ATOM 149 C ILE A 9 -1.433 2.712 13.378 1.00 0.00 C ATOM 150 O ILE A 9 -0.271 2.349 13.179 1.00 0.00 O ATOM 151 CB ILE A 9 -3.082 3.053 11.506 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.066 2.327 10.579 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.883 3.546 10.683 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.805 3.350 9.710 1.00 0.00 C ATOM 0 H ILE A 9 -4.557 2.307 13.357 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.254 1.168 12.132 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.577 3.904 11.973 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.531 1.618 9.948 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.780 1.752 11.169 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.230 4.229 9.908 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.182 4.065 11.337 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.385 2.694 10.220 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.503 2.832 9.052 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.354 4.042 10.349 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.085 3.905 9.109 1.00 0.00 H new ATOM 166 N VAL A 10 -1.764 3.646 14.272 1.00 0.00 N ATOM 167 CA VAL A 10 -0.760 4.326 15.099 1.00 0.00 C ATOM 168 C VAL A 10 -0.071 3.340 16.052 1.00 0.00 C ATOM 169 O VAL A 10 1.148 3.373 16.214 1.00 0.00 O ATOM 170 CB VAL A 10 -1.424 5.455 15.903 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.408 6.081 16.864 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.939 6.532 14.942 1.00 0.00 C ATOM 0 H VAL A 10 -2.722 3.951 14.443 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.002 4.748 14.439 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.255 5.043 16.475 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.887 6.880 17.430 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.041 5.319 17.552 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.427 6.489 16.295 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.410 7.333 15.512 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.105 6.937 14.368 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.669 6.093 14.261 1.00 0.00 H new ATOM 182 N HIS A 11 -0.862 2.460 16.671 1.00 0.00 N ATOM 183 CA HIS A 11 -0.322 1.460 17.602 1.00 0.00 C ATOM 184 C HIS A 11 0.647 0.509 16.879 1.00 0.00 C ATOM 185 O HIS A 11 1.752 0.252 17.357 1.00 0.00 O ATOM 186 CB HIS A 11 -1.479 0.663 18.227 1.00 0.00 C ATOM 187 CG HIS A 11 -0.938 -0.333 19.218 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.522 0.039 20.487 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.726 -1.686 19.137 1.00 0.00 C ATOM 190 CE1 HIS A 11 -0.086 -1.069 21.113 1.00 0.00 C ATOM 191 NE2 HIS A 11 -0.187 -2.149 20.334 1.00 0.00 N ATOM 0 H HIS A 11 -1.874 2.418 16.547 1.00 0.00 H new ATOM 0 HA HIS A 11 0.231 1.974 18.388 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.174 1.341 18.722 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.039 0.146 17.448 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.944 -2.299 18.275 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.299 -1.083 22.122 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.075 -3.107 20.566 1.00 0.00 H new ATOM 199 N VAL A 12 0.218 -0.009 15.728 1.00 0.00 N ATOM 200 CA VAL A 12 1.050 -0.935 14.945 1.00 0.00 C ATOM 201 C VAL A 12 2.360 -0.261 14.511 1.00 0.00 C ATOM 202 O VAL A 12 3.440 -0.835 14.667 1.00 0.00 O ATOM 203 CB VAL A 12 0.272 -1.419 13.710 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.215 -2.152 12.749 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.835 -2.383 14.149 1.00 0.00 C ATOM 0 H VAL A 12 -0.693 0.192 15.316 1.00 0.00 H new ATOM 0 HA VAL A 12 1.298 -1.791 15.573 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.162 -0.556 13.206 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.655 -2.491 11.878 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.008 -1.475 12.430 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.654 -3.012 13.255 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.387 -2.726 13.274 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.391 -3.239 14.657 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.516 -1.870 14.829 1.00 0.00 H new ATOM 215 N GLY A 13 2.259 0.966 13.992 1.00 0.00 N ATOM 216 CA GLY A 13 3.445 1.720 13.554 1.00 0.00 C ATOM 217 C GLY A 13 4.383 2.024 14.724 1.00 0.00 C ATOM 218 O GLY A 13 5.604 2.022 14.571 1.00 0.00 O ATOM 0 H GLY A 13 1.375 1.459 13.864 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.981 1.148 12.796 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.131 2.653 13.086 1.00 0.00 H new ATOM 222 N LYS A 14 3.795 2.279 15.892 1.00 0.00 N ATOM 223 CA LYS A 14 4.568 2.583 17.099 1.00 0.00 C ATOM 224 C LYS A 14 5.456 1.393 17.496 1.00 0.00 C ATOM 225 O LYS A 14 6.587 1.577 17.949 1.00 0.00 O ATOM 226 CB LYS A 14 3.613 2.932 18.251 1.00 0.00 C ATOM 227 CG LYS A 14 4.415 3.410 19.466 1.00 0.00 C ATOM 228 CD LYS A 14 3.450 3.831 20.580 1.00 0.00 C ATOM 229 CE LYS A 14 4.248 4.326 21.788 1.00 0.00 C ATOM 230 NZ LYS A 14 3.305 4.763 22.860 1.00 0.00 N ATOM 0 H LYS A 14 2.784 2.281 16.030 1.00 0.00 H new ATOM 0 HA LYS A 14 5.214 3.436 16.891 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.917 3.709 17.935 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.017 2.059 18.518 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.070 2.614 19.819 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.054 4.248 19.187 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.786 4.618 20.222 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.820 2.989 20.867 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.896 3.532 22.160 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.894 5.154 21.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.846 5.100 23.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.705 5.533 22.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.707 3.961 23.144 1.00 0.00 H new ATOM 244 N THR A 15 4.940 0.174 17.312 1.00 0.00 N ATOM 245 CA THR A 15 5.701 -1.040 17.646 1.00 0.00 C ATOM 246 C THR A 15 6.903 -1.213 16.712 1.00 0.00 C ATOM 247 O THR A 15 7.980 -1.625 17.143 1.00 0.00 O ATOM 248 CB THR A 15 4.805 -2.284 17.545 1.00 0.00 C ATOM 249 OG1 THR A 15 4.373 -2.464 16.201 1.00 0.00 O ATOM 250 CG2 THR A 15 3.583 -2.125 18.451 1.00 0.00 C ATOM 0 H THR A 15 4.008 -0.001 16.937 1.00 0.00 H new ATOM 0 HA THR A 15 6.059 -0.929 18.670 1.00 0.00 H new ATOM 0 HB THR A 15 5.379 -3.155 17.862 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.729 -1.763 15.968 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.954 -3.012 18.372 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.909 -2.002 19.484 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.014 -1.248 18.143 1.00 0.00 H new ATOM 258 N ILE A 16 6.706 -0.885 15.433 1.00 0.00 N ATOM 259 CA ILE A 16 7.779 -0.997 14.436 1.00 0.00 C ATOM 260 C ILE A 16 8.926 -0.036 14.775 1.00 0.00 C ATOM 261 O ILE A 16 10.096 -0.421 14.765 1.00 0.00 O ATOM 262 CB ILE A 16 7.220 -0.682 13.037 1.00 0.00 C ATOM 263 CG1 ILE A 16 6.200 -1.759 12.624 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.361 -0.641 12.013 1.00 0.00 C ATOM 265 CD1 ILE A 16 6.871 -3.139 12.529 1.00 0.00 C ATOM 0 H ILE A 16 5.820 -0.541 15.063 1.00 0.00 H new ATOM 0 HA ILE A 16 8.167 -2.015 14.446 1.00 0.00 H new ATOM 0 HB ILE A 16 6.727 0.290 13.067 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.387 -1.794 13.350 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.758 -1.498 11.663 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.956 -0.418 11.026 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.076 0.132 12.296 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.863 -1.608 11.989 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.131 -3.884 12.236 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.667 -3.106 11.785 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.291 -3.407 13.498 1.00 0.00 H new ATOM 277 N HIS A 17 8.573 1.216 15.074 1.00 0.00 N ATOM 278 CA HIS A 17 9.568 2.240 15.416 1.00 0.00 C ATOM 279 C HIS A 17 10.346 1.863 16.683 1.00 0.00 C ATOM 280 O HIS A 17 11.560 2.071 16.758 1.00 0.00 O ATOM 281 CB HIS A 17 8.877 3.593 15.618 1.00 0.00 C ATOM 282 CG HIS A 17 8.437 4.137 14.287 1.00 0.00 C ATOM 283 ND1 HIS A 17 9.343 4.528 13.314 1.00 0.00 N ATOM 284 CD2 HIS A 17 7.192 4.369 13.755 1.00 0.00 C ATOM 285 CE1 HIS A 17 8.638 4.971 12.257 1.00 0.00 C ATOM 286 NE2 HIS A 17 7.321 4.895 12.473 1.00 0.00 N ATOM 0 H HIS A 17 7.608 1.547 15.087 1.00 0.00 H new ATOM 0 HA HIS A 17 10.276 2.309 14.590 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.017 3.479 16.278 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.559 4.293 16.101 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.255 4.173 14.256 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.082 5.343 11.345 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.572 5.165 11.835 1.00 0.00 H new ATOM 294 N ARG A 18 9.641 1.305 17.670 1.00 0.00 N ATOM 295 CA ARG A 18 10.273 0.892 18.928 1.00 0.00 C ATOM 296 C ARG A 18 11.251 -0.270 18.705 1.00 0.00 C ATOM 297 O ARG A 18 12.350 -0.275 19.258 1.00 0.00 O ATOM 298 CB ARG A 18 9.191 0.486 19.943 1.00 0.00 C ATOM 299 CG ARG A 18 9.836 -0.007 21.252 1.00 0.00 C ATOM 300 CD ARG A 18 10.559 1.146 21.958 1.00 0.00 C ATOM 301 NE ARG A 18 11.976 1.159 21.580 1.00 0.00 N ATOM 302 CZ ARG A 18 12.865 1.924 22.207 1.00 0.00 C ATOM 303 NH1 ARG A 18 12.487 2.685 23.198 1.00 0.00 N ATOM 304 NH2 ARG A 18 14.115 1.914 21.832 1.00 0.00 N ATOM 0 H ARG A 18 8.637 1.129 17.624 1.00 0.00 H new ATOM 0 HA ARG A 18 10.841 1.736 19.319 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.540 1.336 20.149 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.565 -0.300 19.521 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.071 -0.421 21.908 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.541 -0.810 21.038 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.094 2.095 21.690 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.464 1.038 23.038 1.00 0.00 H new ATOM 0 HE ARG A 18 12.289 0.564 20.813 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.510 2.693 23.491 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.169 3.272 23.679 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.410 1.319 21.058 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.797 2.501 22.313 1.00 0.00 H new ATOM 318 N LEU A 19 10.836 -1.252 17.904 1.00 0.00 N ATOM 319 CA LEU A 19 11.678 -2.422 17.622 1.00 0.00 C ATOM 320 C LEU A 19 12.944 -2.030 16.848 1.00 0.00 C ATOM 321 O LEU A 19 14.042 -2.489 17.162 1.00 0.00 O ATOM 322 CB LEU A 19 10.866 -3.452 16.820 1.00 0.00 C ATOM 323 CG LEU A 19 11.694 -4.724 16.591 1.00 0.00 C ATOM 324 CD1 LEU A 19 11.963 -5.412 17.932 1.00 0.00 C ATOM 325 CD2 LEU A 19 10.918 -5.680 15.682 1.00 0.00 C ATOM 0 H LEU A 19 9.928 -1.264 17.440 1.00 0.00 H new ATOM 0 HA LEU A 19 11.993 -2.857 18.571 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.949 -3.699 17.355 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.570 -3.025 15.862 1.00 0.00 H new ATOM 0 HG LEU A 19 12.641 -4.457 16.122 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.551 -6.315 17.766 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.514 -4.735 18.584 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.016 -5.677 18.401 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.505 -6.584 15.519 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.971 -5.943 16.154 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.724 -5.195 14.725 1.00 0.00 H new ATOM 337 N VAL A 20 12.775 -1.176 15.840 1.00 0.00 N ATOM 338 CA VAL A 20 13.901 -0.714 15.019 1.00 0.00 C ATOM 339 C VAL A 20 14.853 0.183 15.824 1.00 0.00 C ATOM 340 O VAL A 20 16.074 0.042 15.743 1.00 0.00 O ATOM 341 CB VAL A 20 13.367 0.053 13.799 1.00 0.00 C ATOM 342 CG1 VAL A 20 14.528 0.698 13.034 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.627 -0.911 12.865 1.00 0.00 C ATOM 0 H VAL A 20 11.871 -0.788 15.570 1.00 0.00 H new ATOM 0 HA VAL A 20 14.463 -1.588 14.690 1.00 0.00 H new ATOM 0 HB VAL A 20 12.684 0.829 14.144 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.139 1.239 12.171 1.00 0.00 H new ATOM 0 HG12 VAL A 20 15.055 1.391 13.690 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.216 -0.077 12.696 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.250 -0.363 12.001 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.311 -1.690 12.530 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.793 -1.366 13.399 1.00 0.00 H new ATOM 353 N THR A 21 14.280 1.111 16.592 1.00 0.00 N ATOM 354 CA THR A 21 15.068 2.043 17.408 1.00 0.00 C ATOM 355 C THR A 21 15.691 1.355 18.628 1.00 0.00 C ATOM 356 O THR A 21 14.978 0.792 19.460 1.00 0.00 O ATOM 357 CB THR A 21 14.163 3.183 17.889 1.00 0.00 C ATOM 358 OG1 THR A 21 13.364 3.638 16.807 1.00 0.00 O ATOM 359 CG2 THR A 21 15.015 4.341 18.410 1.00 0.00 C ATOM 0 H THR A 21 13.271 1.239 16.668 1.00 0.00 H new ATOM 0 HA THR A 21 15.877 2.425 16.786 1.00 0.00 H new ATOM 0 HB THR A 21 13.524 2.818 18.693 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.431 3.381 16.959 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.365 5.147 18.750 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.629 3.995 19.241 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.659 4.707 17.611 1.00 0.00 H new ATOM 367 N GLY A 22 17.016 1.417 18.750 1.00 0.00 N ATOM 368 CA GLY A 22 17.697 0.798 19.890 1.00 0.00 C ATOM 369 C GLY A 22 19.193 0.662 19.624 1.00 0.00 C ATOM 370 O GLY A 22 19.992 1.441 20.134 1.00 0.00 O ATOM 0 H GLY A 22 17.634 1.882 18.085 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.536 1.399 20.785 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.268 -0.185 20.085 1.00 0.00 H new HETATM 374 N NH2 A 23 19.627 -0.292 18.852 1.00 0.00 N TER 376 NH2 A 23