USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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+ 160:sc= 0.0558 (180deg=0.00361) USER MOD Single : A 3 HIS : no HD1:sc= -0.277 X(o=-0.28,f=-0.73) USER MOD Single : A 4 HIS : no HD1:sc= -0.601 X(o=-0.6,f=-0.13) USER MOD Single : A 11 HIS : no HD1:sc= -0.0131 X(o=-0.013,f=-0.013) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00869 X(o=-0.0087,f=-0.15) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.348 14.358 5.898 1.00 0.00 N ATOM 2 CA PHE A 1 3.057 14.854 5.454 1.00 0.00 C ATOM 3 C PHE A 1 2.187 13.716 4.918 1.00 0.00 C ATOM 4 O PHE A 1 2.660 12.873 4.157 1.00 0.00 O ATOM 5 CB PHE A 1 3.325 15.851 4.325 1.00 0.00 C ATOM 6 CG PHE A 1 3.887 17.193 4.799 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.246 17.894 5.772 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.030 17.683 4.249 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.767 19.138 6.213 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.552 18.929 4.690 1.00 0.00 C ATOM 11 CZ PHE A 1 4.910 19.630 5.662 1.00 0.00 C ATOM 0 H1 PHE A 1 5.028 15.144 5.934 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.252 13.939 6.845 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.690 13.635 5.233 1.00 0.00 H new ATOM 0 HA PHE A 1 2.529 15.316 6.288 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.025 15.405 3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.396 16.029 3.783 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.339 17.503 6.210 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.541 17.126 3.478 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.257 19.694 6.986 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.459 19.319 4.253 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.307 20.577 5.997 1.00 0.00 H new ATOM 21 N PHE A 2 0.929 13.728 5.335 1.00 0.00 N ATOM 22 CA PHE A 2 -0.011 12.707 4.906 1.00 0.00 C ATOM 23 C PHE A 2 -1.444 13.086 5.286 1.00 0.00 C ATOM 24 O PHE A 2 -2.358 12.973 4.471 1.00 0.00 O ATOM 25 CB PHE A 2 0.370 11.414 5.630 1.00 0.00 C ATOM 26 CG PHE A 2 1.541 10.666 4.991 1.00 0.00 C ATOM 27 CD1 PHE A 2 1.549 10.434 3.651 1.00 0.00 C ATOM 28 CD2 PHE A 2 2.574 10.231 5.762 1.00 0.00 C ATOM 29 CE1 PHE A 2 2.636 9.738 3.057 1.00 0.00 C ATOM 30 CE2 PHE A 2 3.660 9.536 5.169 1.00 0.00 C ATOM 31 CZ PHE A 2 3.668 9.304 3.829 1.00 0.00 C ATOM 0 H PHE A 2 0.539 14.429 5.965 1.00 0.00 H new ATOM 0 HA PHE A 2 0.032 12.595 3.823 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.623 11.649 6.664 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.498 10.755 5.656 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.729 10.779 3.038 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.568 10.415 6.826 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.643 9.554 1.993 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.480 9.191 5.782 1.00 0.00 H new ATOM 0 HZ PHE A 2 4.494 8.775 3.378 1.00 0.00 H new ATOM 41 N HIS A 3 -1.596 13.529 6.526 1.00 0.00 N ATOM 42 CA HIS A 3 -2.902 13.926 7.025 1.00 0.00 C ATOM 43 C HIS A 3 -3.916 12.815 6.748 1.00 0.00 C ATOM 44 O HIS A 3 -4.987 13.069 6.200 1.00 0.00 O ATOM 45 CB HIS A 3 -3.322 15.273 6.433 1.00 0.00 C ATOM 46 CG HIS A 3 -4.620 15.809 6.987 1.00 0.00 C ATOM 47 ND1 HIS A 3 -5.801 15.811 6.265 1.00 0.00 N ATOM 48 CD2 HIS A 3 -4.911 16.359 8.201 1.00 0.00 C ATOM 49 CE1 HIS A 3 -6.752 16.341 7.019 1.00 0.00 C ATOM 50 NE2 HIS A 3 -6.199 16.680 8.218 1.00 0.00 N ATOM 0 H HIS A 3 -0.836 13.622 7.200 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.856 14.067 8.105 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.532 16.001 6.617 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.415 15.170 5.352 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.212 16.508 9.011 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -7.784 16.480 6.734 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.694 17.110 9.000 1.00 0.00 H new ATOM 58 N HIS A 4 -3.541 11.605 7.141 1.00 0.00 N ATOM 59 CA HIS A 4 -4.406 10.454 6.942 1.00 0.00 C ATOM 60 C HIS A 4 -4.521 10.151 5.447 1.00 0.00 C ATOM 61 O HIS A 4 -5.484 10.561 4.800 1.00 0.00 O ATOM 62 CB HIS A 4 -5.764 10.673 7.610 1.00 0.00 C ATOM 63 CG HIS A 4 -5.686 10.915 9.098 1.00 0.00 C ATOM 64 ND1 HIS A 4 -6.789 10.833 9.930 1.00 0.00 N ATOM 65 CD2 HIS A 4 -4.626 11.237 9.894 1.00 0.00 C ATOM 66 CE1 HIS A 4 -6.398 11.096 11.169 1.00 0.00 C ATOM 67 NE2 HIS A 4 -5.058 11.347 11.144 1.00 0.00 N ATOM 0 H HIS A 4 -2.652 11.398 7.595 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.969 9.578 7.421 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.255 11.524 7.139 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.392 9.801 7.427 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.608 11.378 9.563 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.030 11.109 12.045 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.482 11.581 11.953 1.00 0.00 H new ATOM 75 N ILE A 5 -3.527 9.434 4.943 1.00 0.00 N ATOM 76 CA ILE A 5 -3.506 9.071 3.536 1.00 0.00 C ATOM 77 C ILE A 5 -2.818 7.714 3.375 1.00 0.00 C ATOM 78 O ILE A 5 -3.484 6.691 3.227 1.00 0.00 O ATOM 79 CB ILE A 5 -2.867 10.186 2.705 1.00 0.00 C ATOM 80 CG1 ILE A 5 -3.776 11.415 2.645 1.00 0.00 C ATOM 81 CG2 ILE A 5 -2.490 9.683 1.309 1.00 0.00 C ATOM 82 CD1 ILE A 5 -3.120 12.545 1.850 1.00 0.00 C ATOM 0 H ILE A 5 -2.731 9.095 5.483 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.521 8.962 3.155 1.00 0.00 H new ATOM 0 HB ILE A 5 -1.944 10.492 3.197 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.727 11.146 2.185 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.997 11.758 3.656 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.038 10.495 0.739 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.778 8.862 1.398 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.385 9.333 0.794 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.788 13.406 1.823 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.182 12.828 2.327 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.923 12.207 0.833 1.00 0.00 H new ATOM 94 N PHE A 6 -1.494 7.749 3.409 1.00 0.00 N ATOM 95 CA PHE A 6 -0.709 6.534 3.270 1.00 0.00 C ATOM 96 C PHE A 6 -0.727 5.717 4.563 1.00 0.00 C ATOM 97 O PHE A 6 -0.407 4.530 4.556 1.00 0.00 O ATOM 98 CB PHE A 6 0.728 6.963 2.970 1.00 0.00 C ATOM 99 CG PHE A 6 1.712 5.796 2.845 1.00 0.00 C ATOM 100 CD1 PHE A 6 1.894 5.186 1.643 1.00 0.00 C ATOM 101 CD2 PHE A 6 2.404 5.371 3.935 1.00 0.00 C ATOM 102 CE1 PHE A 6 2.806 4.104 1.528 1.00 0.00 C ATOM 103 CE2 PHE A 6 3.316 4.290 3.820 1.00 0.00 C ATOM 104 CZ PHE A 6 3.499 3.679 2.618 1.00 0.00 C ATOM 0 H PHE A 6 -0.945 8.600 3.531 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.122 5.913 2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.739 7.536 2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.070 7.630 3.761 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.345 5.524 0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.260 5.856 4.889 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.949 3.618 0.574 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.865 3.952 4.687 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.194 2.857 2.530 1.00 0.00 H new ATOM 114 N ARG A 7 -1.102 6.388 5.643 1.00 0.00 N ATOM 115 CA ARG A 7 -1.165 5.739 6.942 1.00 0.00 C ATOM 116 C ARG A 7 -2.246 4.658 6.943 1.00 0.00 C ATOM 117 O ARG A 7 -2.211 3.739 7.762 1.00 0.00 O ATOM 118 CB ARG A 7 -1.465 6.751 8.049 1.00 0.00 C ATOM 119 CG ARG A 7 -0.179 7.410 8.552 1.00 0.00 C ATOM 120 CD ARG A 7 0.254 6.814 9.893 1.00 0.00 C ATOM 121 NE ARG A 7 1.292 7.666 10.516 1.00 0.00 N ATOM 122 CZ ARG A 7 1.651 7.596 11.814 1.00 0.00 C ATOM 123 NH1 ARG A 7 1.058 6.708 12.642 1.00 0.00 N ATOM 124 NH2 ARG A 7 2.591 8.405 12.264 1.00 0.00 N ATOM 0 H ARG A 7 -1.365 7.374 5.645 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.193 5.285 7.134 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.147 7.514 7.674 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.970 6.252 8.876 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.614 7.275 7.817 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.334 8.483 8.660 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.606 6.730 10.557 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.641 5.806 9.744 1.00 0.00 H new ATOM 0 HE ARG A 7 1.766 8.350 9.926 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.333 6.084 12.287 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.335 6.661 13.623 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.035 9.072 11.633 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.873 8.364 13.243 1.00 0.00 H new ATOM 137 N GLY A 8 -3.183 4.801 6.017 1.00 0.00 N ATOM 138 CA GLY A 8 -4.273 3.848 5.901 1.00 0.00 C ATOM 139 C GLY A 8 -3.895 2.692 4.972 1.00 0.00 C ATOM 140 O GLY A 8 -4.495 1.620 5.033 1.00 0.00 O ATOM 0 H GLY A 8 -3.209 5.563 5.340 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.527 3.459 6.887 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.161 4.351 5.519 1.00 0.00 H new ATOM 144 N ILE A 9 -2.902 2.949 4.134 1.00 0.00 N ATOM 145 CA ILE A 9 -2.436 1.944 3.194 1.00 0.00 C ATOM 146 C ILE A 9 -1.435 1.024 3.893 1.00 0.00 C ATOM 147 O ILE A 9 -0.814 0.175 3.254 1.00 0.00 O ATOM 148 CB ILE A 9 -1.883 2.607 1.931 1.00 0.00 C ATOM 149 CG1 ILE A 9 -3.010 3.208 1.088 1.00 0.00 C ATOM 150 CG2 ILE A 9 -1.027 1.627 1.126 1.00 0.00 C ATOM 151 CD1 ILE A 9 -3.685 2.136 0.231 1.00 0.00 C ATOM 0 H ILE A 9 -2.407 3.839 4.086 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.266 1.320 2.862 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.234 3.428 2.234 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.748 3.675 1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.610 3.993 0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.647 2.124 0.234 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.190 1.288 1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.633 0.770 0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.482 2.590 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.950 1.688 -0.437 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.105 1.365 0.877 1.00 0.00 H new ATOM 163 N VAL A 10 -1.308 1.221 5.197 1.00 0.00 N ATOM 164 CA VAL A 10 -0.393 0.418 5.990 1.00 0.00 C ATOM 165 C VAL A 10 -1.056 -0.917 6.332 1.00 0.00 C ATOM 166 O VAL A 10 -0.462 -1.977 6.140 1.00 0.00 O ATOM 167 CB VAL A 10 0.050 1.200 7.229 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.790 0.293 8.215 1.00 0.00 C ATOM 169 CG2 VAL A 10 0.910 2.403 6.840 1.00 0.00 C ATOM 0 H VAL A 10 -1.824 1.925 5.724 1.00 0.00 H new ATOM 0 HA VAL A 10 0.510 0.196 5.421 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.845 1.575 7.725 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.094 0.874 9.086 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.131 -0.516 8.530 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.673 -0.125 7.732 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.211 2.941 7.739 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.797 2.059 6.309 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.335 3.068 6.195 1.00 0.00 H new ATOM 179 N HIS A 11 -2.280 -0.822 6.833 1.00 0.00 N ATOM 180 CA HIS A 11 -3.031 -2.010 7.203 1.00 0.00 C ATOM 181 C HIS A 11 -3.385 -2.806 5.946 1.00 0.00 C ATOM 182 O HIS A 11 -3.455 -4.033 5.982 1.00 0.00 O ATOM 183 CB HIS A 11 -4.259 -1.638 8.036 1.00 0.00 C ATOM 184 CG HIS A 11 -3.959 -0.720 9.197 1.00 0.00 C ATOM 185 ND1 HIS A 11 -3.016 -1.020 10.165 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.486 0.492 9.534 1.00 0.00 C ATOM 187 CE1 HIS A 11 -2.986 -0.026 11.041 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.898 0.910 10.648 1.00 0.00 N ATOM 0 H HIS A 11 -2.770 0.059 6.991 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.416 -2.651 7.835 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.993 -1.159 7.388 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.717 -2.551 8.417 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.252 1.022 8.987 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.351 0.033 11.913 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.095 1.787 11.131 1.00 0.00 H new ATOM 196 N VAL A 12 -3.601 -2.074 4.863 1.00 0.00 N ATOM 197 CA VAL A 12 -3.947 -2.695 3.595 1.00 0.00 C ATOM 198 C VAL A 12 -2.731 -3.447 3.052 1.00 0.00 C ATOM 199 O VAL A 12 -2.748 -4.672 2.949 1.00 0.00 O ATOM 200 CB VAL A 12 -4.482 -1.641 2.625 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.201 -2.298 1.444 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.398 -0.649 3.342 1.00 0.00 C ATOM 0 H VAL A 12 -3.543 -1.056 4.837 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.745 -3.425 3.732 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.631 -1.085 2.232 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.572 -1.527 0.769 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.506 -2.945 0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.038 -2.891 1.812 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.764 0.089 2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.243 -1.183 3.777 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.841 -0.145 4.132 1.00 0.00 H new ATOM 212 N GLY A 13 -1.702 -2.681 2.718 1.00 0.00 N ATOM 213 CA GLY A 13 -0.479 -3.259 2.188 1.00 0.00 C ATOM 214 C GLY A 13 -0.042 -4.471 3.013 1.00 0.00 C ATOM 215 O GLY A 13 0.404 -5.475 2.461 1.00 0.00 O ATOM 0 H GLY A 13 -1.691 -1.665 2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.633 -3.557 1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.312 -2.509 2.190 1.00 0.00 H new ATOM 219 N LYS A 14 -0.185 -4.335 4.324 1.00 0.00 N ATOM 220 CA LYS A 14 0.189 -5.407 5.231 1.00 0.00 C ATOM 221 C LYS A 14 -0.758 -6.592 5.033 1.00 0.00 C ATOM 222 O LYS A 14 -0.340 -7.747 5.119 1.00 0.00 O ATOM 223 CB LYS A 14 0.240 -4.895 6.672 1.00 0.00 C ATOM 224 CG LYS A 14 1.573 -4.202 6.961 1.00 0.00 C ATOM 225 CD LYS A 14 1.447 -3.241 8.145 1.00 0.00 C ATOM 226 CE LYS A 14 2.761 -2.496 8.389 1.00 0.00 C ATOM 227 NZ LYS A 14 3.653 -3.291 9.263 1.00 0.00 N ATOM 0 H LYS A 14 -0.554 -3.500 4.779 1.00 0.00 H new ATOM 0 HA LYS A 14 1.195 -5.762 5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.581 -4.198 6.843 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.101 -5.727 7.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.337 -4.950 7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.901 -3.655 6.077 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.649 -2.524 7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.168 -3.796 9.041 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.256 -2.298 7.438 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.558 -1.529 8.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.540 -2.771 9.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.185 -3.458 10.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.861 -4.203 8.809 1.00 0.00 H new ATOM 240 N THR A 15 -2.015 -6.267 4.772 1.00 0.00 N ATOM 241 CA THR A 15 -3.025 -7.290 4.561 1.00 0.00 C ATOM 242 C THR A 15 -2.626 -8.200 3.397 1.00 0.00 C ATOM 243 O THR A 15 -2.478 -9.408 3.572 1.00 0.00 O ATOM 244 CB THR A 15 -4.370 -6.591 4.352 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.289 -7.371 5.114 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.878 -6.715 2.914 1.00 0.00 C ATOM 0 H THR A 15 -2.358 -5.309 4.702 1.00 0.00 H new ATOM 0 HA THR A 15 -3.114 -7.944 5.429 1.00 0.00 H new ATOM 0 HB THR A 15 -4.275 -5.537 4.613 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.187 -6.987 5.036 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.835 -6.202 2.821 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.156 -6.264 2.233 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.005 -7.768 2.662 1.00 0.00 H new ATOM 254 N ILE A 16 -2.464 -7.585 2.235 1.00 0.00 N ATOM 255 CA ILE A 16 -2.086 -8.325 1.043 1.00 0.00 C ATOM 256 C ILE A 16 -0.868 -9.196 1.354 1.00 0.00 C ATOM 257 O ILE A 16 -0.910 -10.413 1.177 1.00 0.00 O ATOM 258 CB ILE A 16 -1.876 -7.371 -0.135 1.00 0.00 C ATOM 259 CG1 ILE A 16 -3.008 -6.346 -0.221 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.702 -8.146 -1.443 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.579 -5.003 0.374 1.00 0.00 C ATOM 0 H ILE A 16 -2.588 -6.582 2.093 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.889 -8.997 0.740 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.954 -6.816 0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.301 -6.209 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.883 -6.720 0.310 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.554 -7.445 -2.264 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.835 -8.801 -1.365 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.593 -8.745 -1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.402 -4.293 0.300 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.310 -5.139 1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.719 -4.620 -0.175 1.00 0.00 H new ATOM 273 N HIS A 17 0.188 -8.540 1.812 1.00 0.00 N ATOM 274 CA HIS A 17 1.415 -9.240 2.150 1.00 0.00 C ATOM 275 C HIS A 17 1.119 -10.327 3.185 1.00 0.00 C ATOM 276 O HIS A 17 1.914 -11.246 3.371 1.00 0.00 O ATOM 277 CB HIS A 17 2.492 -8.257 2.614 1.00 0.00 C ATOM 278 CG HIS A 17 2.815 -7.179 1.608 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.311 -5.938 1.971 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.708 -7.168 0.248 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.491 -5.222 0.871 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.115 -5.985 -0.196 1.00 0.00 N ATOM 0 H HIS A 17 0.219 -7.531 1.957 1.00 0.00 H new ATOM 0 HA HIS A 17 1.812 -9.732 1.262 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.165 -7.787 3.542 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.402 -8.812 2.841 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.352 -7.984 -0.364 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.869 -4.211 0.827 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.142 -5.694 -1.173 1.00 0.00 H new ATOM 290 N ARG A 18 -0.030 -10.186 3.831 1.00 0.00 N ATOM 291 CA ARG A 18 -0.442 -11.144 4.842 1.00 0.00 C ATOM 292 C ARG A 18 -1.100 -12.359 4.185 1.00 0.00 C ATOM 293 O ARG A 18 -1.098 -13.452 4.750 1.00 0.00 O ATOM 294 CB ARG A 18 -1.423 -10.513 5.832 1.00 0.00 C ATOM 295 CG ARG A 18 -0.893 -10.604 7.264 1.00 0.00 C ATOM 296 CD ARG A 18 -1.881 -9.984 8.255 1.00 0.00 C ATOM 297 NE ARG A 18 -1.742 -10.631 9.579 1.00 0.00 N ATOM 298 CZ ARG A 18 -2.564 -10.399 10.624 1.00 0.00 C ATOM 299 NH1 ARG A 18 -3.592 -9.531 10.508 1.00 0.00 N ATOM 300 NH2 ARG A 18 -2.347 -11.032 11.762 1.00 0.00 N ATOM 0 H ARG A 18 -0.688 -9.423 3.673 1.00 0.00 H new ATOM 0 HA ARG A 18 0.450 -11.459 5.384 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.590 -9.469 5.568 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.387 -11.017 5.765 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.717 -11.648 7.525 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.067 -10.092 7.334 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.697 -8.913 8.343 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.900 -10.103 7.888 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.977 -11.293 9.710 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.752 -9.045 9.626 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.209 -9.361 11.303 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.567 -11.685 11.842 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.959 -10.868 12.561 1.00 0.00 H new ATOM 313 N LEU A 19 -1.648 -12.127 3.002 1.00 0.00 N ATOM 314 CA LEU A 19 -2.310 -13.189 2.262 1.00 0.00 C ATOM 315 C LEU A 19 -1.541 -13.457 0.967 1.00 0.00 C ATOM 316 O LEU A 19 -1.977 -14.253 0.136 1.00 0.00 O ATOM 317 CB LEU A 19 -3.785 -12.851 2.043 1.00 0.00 C ATOM 318 CG LEU A 19 -4.795 -13.771 2.732 1.00 0.00 C ATOM 319 CD1 LEU A 19 -4.696 -15.198 2.187 1.00 0.00 C ATOM 320 CD2 LEU A 19 -4.629 -13.726 4.252 1.00 0.00 C ATOM 0 H LEU A 19 -1.648 -11.219 2.537 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.302 -14.116 2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.958 -11.832 2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.985 -12.863 0.972 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.798 -13.408 2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.424 -15.832 2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.901 -15.194 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.693 -15.586 2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.359 -14.389 4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.623 -14.050 4.518 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.787 -12.707 4.605 1.00 0.00 H new ATOM 332 N VAL A 20 -0.411 -12.777 0.835 1.00 0.00 N ATOM 333 CA VAL A 20 0.422 -12.933 -0.344 1.00 0.00 C ATOM 334 C VAL A 20 0.681 -14.420 -0.589 1.00 0.00 C ATOM 335 O VAL A 20 0.392 -14.936 -1.668 1.00 0.00 O ATOM 336 CB VAL A 20 1.710 -12.120 -0.186 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.431 -12.483 1.113 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.628 -12.307 -1.396 1.00 0.00 C ATOM 0 H VAL A 20 -0.054 -12.117 1.526 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.088 -12.543 -1.225 1.00 0.00 H new ATOM 0 HB VAL A 20 1.438 -11.066 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.342 -11.892 1.201 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.779 -12.274 1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.686 -13.543 1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.535 -11.719 -1.259 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.890 -13.360 -1.495 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.114 -11.975 -2.298 1.00 0.00 H new ATOM 348 N THR A 21 1.224 -15.070 0.431 1.00 0.00 N ATOM 349 CA THR A 21 1.526 -16.488 0.340 1.00 0.00 C ATOM 350 C THR A 21 0.259 -17.283 0.015 1.00 0.00 C ATOM 351 O THR A 21 0.325 -18.482 -0.251 1.00 0.00 O ATOM 352 CB THR A 21 2.192 -16.915 1.650 1.00 0.00 C ATOM 353 OG1 THR A 21 3.157 -17.883 1.249 1.00 0.00 O ATOM 354 CG2 THR A 21 1.242 -17.692 2.564 1.00 0.00 C ATOM 0 H THR A 21 1.462 -14.640 1.325 1.00 0.00 H new ATOM 0 HA THR A 21 2.219 -16.693 -0.476 1.00 0.00 H new ATOM 0 HB THR A 21 2.560 -16.033 2.175 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.637 -18.212 2.037 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.764 -17.971 3.479 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.384 -17.067 2.812 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.900 -18.592 2.053 1.00 0.00 H new ATOM 362 N GLY A 22 -0.865 -16.582 0.048 1.00 0.00 N ATOM 363 CA GLY A 22 -2.145 -17.207 -0.240 1.00 0.00 C ATOM 364 C GLY A 22 -2.204 -18.625 0.333 1.00 0.00 C ATOM 365 O GLY A 22 -2.837 -19.506 -0.246 1.00 0.00 O ATOM 0 H GLY A 22 -0.916 -15.588 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.950 -16.606 0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.304 -17.240 -1.318 1.00 0.00 H new TER 369 GLY A 22