USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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 GLU N :NH3+ -118:sc= -0.0324 (180deg=-0.367) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -90:sc= -0.99 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.095 K(o=-0.095,f=-1.6!) USER MOD Single : A 23 SER OG : rot -39:sc= 0.00201 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.337 0.693 -6.569 1.00 0.00 N ATOM 2 CA GLU A 1 12.417 1.254 -5.545 1.00 0.00 C ATOM 3 C GLU A 1 13.160 1.576 -4.253 1.00 0.00 C ATOM 4 O GLU A 1 14.040 0.828 -3.827 1.00 0.00 O ATOM 5 CB GLU A 1 11.308 0.235 -5.276 1.00 0.00 C ATOM 6 CG GLU A 1 10.365 0.037 -6.452 1.00 0.00 C ATOM 7 CD GLU A 1 9.936 -1.407 -6.618 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.717 -2.306 -6.241 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.818 -1.640 -7.124 1.00 0.00 O ATOM 0 H1 GLU A 1 13.363 1.324 -7.395 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.293 0.609 -6.168 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.000 -0.247 -6.861 1.00 0.00 H new ATOM 0 HA GLU A 1 11.991 2.185 -5.919 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.761 -0.723 -5.019 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.732 0.558 -4.409 1.00 0.00 H new ATOM 0 HG2 GLU A 1 9.482 0.661 -6.314 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.854 0.374 -7.366 1.00 0.00 H new ATOM 18 N THR A 2 12.800 2.695 -3.633 1.00 0.00 N ATOM 19 CA THR A 2 13.433 3.118 -2.389 1.00 0.00 C ATOM 20 C THR A 2 12.741 2.484 -1.184 1.00 0.00 C ATOM 21 O THR A 2 11.602 2.028 -1.281 1.00 0.00 O ATOM 22 CB THR A 2 13.398 4.642 -2.268 1.00 0.00 C ATOM 23 OG1 THR A 2 12.072 5.099 -2.067 1.00 0.00 O ATOM 24 CG2 THR A 2 13.948 5.351 -3.486 1.00 0.00 C ATOM 0 H THR A 2 12.073 3.325 -3.972 1.00 0.00 H new ATOM 0 HA THR A 2 14.471 2.786 -2.406 1.00 0.00 H new ATOM 0 HB THR A 2 14.031 4.879 -1.413 1.00 0.00 H new ATOM 0 HG1 THR A 2 12.071 6.076 -1.990 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.894 6.429 -3.335 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.986 5.058 -3.640 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.360 5.078 -4.362 1.00 0.00 H new ATOM 32 N PRO A 3 13.424 2.447 -0.026 1.00 0.00 N ATOM 33 CA PRO A 3 12.868 1.865 1.200 1.00 0.00 C ATOM 34 C PRO A 3 11.485 2.416 1.527 1.00 0.00 C ATOM 35 O PRO A 3 10.560 1.661 1.830 1.00 0.00 O ATOM 36 CB PRO A 3 13.876 2.275 2.276 1.00 0.00 C ATOM 37 CG PRO A 3 15.160 2.453 1.542 1.00 0.00 C ATOM 38 CD PRO A 3 14.789 2.969 0.178 1.00 0.00 C ATOM 0 HA PRO A 3 12.731 0.787 1.114 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.572 3.197 2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.964 1.511 3.048 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.812 3.156 2.061 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.702 1.510 1.469 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.812 4.058 0.140 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.476 2.609 -0.588 1.00 0.00 H new ATOM 46 N ALA A 4 11.349 3.737 1.461 1.00 0.00 N ATOM 47 CA ALA A 4 10.076 4.389 1.747 1.00 0.00 C ATOM 48 C ALA A 4 8.977 3.869 0.828 1.00 0.00 C ATOM 49 O ALA A 4 7.863 3.590 1.272 1.00 0.00 O ATOM 50 CB ALA A 4 10.214 5.898 1.608 1.00 0.00 C ATOM 0 H ALA A 4 12.104 4.376 1.212 1.00 0.00 H new ATOM 0 HA ALA A 4 9.796 4.154 2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.257 6.372 1.824 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.965 6.261 2.309 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.519 6.143 0.591 1.00 0.00 H new ATOM 56 N GLN A 5 9.300 3.736 -0.455 1.00 0.00 N ATOM 57 CA GLN A 5 8.341 3.244 -1.436 1.00 0.00 C ATOM 58 C GLN A 5 7.884 1.833 -1.081 1.00 0.00 C ATOM 59 O GLN A 5 6.710 1.494 -1.228 1.00 0.00 O ATOM 60 CB GLN A 5 8.958 3.262 -2.837 1.00 0.00 C ATOM 61 CG GLN A 5 8.092 3.959 -3.874 1.00 0.00 C ATOM 62 CD GLN A 5 8.797 5.128 -4.535 1.00 0.00 C ATOM 63 OE1 GLN A 5 8.307 6.257 -4.511 1.00 0.00 O ATOM 64 NE2 GLN A 5 9.954 4.861 -5.129 1.00 0.00 N ATOM 0 H GLN A 5 10.218 3.962 -0.838 1.00 0.00 H new ATOM 0 HA GLN A 5 7.472 3.902 -1.425 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.927 3.759 -2.792 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.140 2.236 -3.158 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.796 3.239 -4.638 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.177 4.313 -3.399 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.322 3.910 -5.124 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.475 5.607 -5.590 1.00 0.00 H new ATOM 73 N ARG A 6 8.821 1.016 -0.610 1.00 0.00 N ATOM 74 CA ARG A 6 8.516 -0.357 -0.229 1.00 0.00 C ATOM 75 C ARG A 6 7.534 -0.387 0.938 1.00 0.00 C ATOM 76 O ARG A 6 6.433 -0.927 0.823 1.00 0.00 O ATOM 77 CB ARG A 6 9.799 -1.102 0.148 1.00 0.00 C ATOM 78 CG ARG A 6 10.326 -2.003 -0.958 1.00 0.00 C ATOM 79 CD ARG A 6 9.993 -3.463 -0.694 1.00 0.00 C ATOM 80 NE ARG A 6 9.658 -4.179 -1.922 1.00 0.00 N ATOM 81 CZ ARG A 6 9.006 -5.339 -1.950 1.00 0.00 C ATOM 82 NH1 ARG A 6 8.617 -5.917 -0.820 1.00 0.00 N ATOM 83 NH2 ARG A 6 8.742 -5.923 -3.111 1.00 0.00 N ATOM 0 H ARG A 6 9.798 1.282 -0.483 1.00 0.00 H new ATOM 0 HA ARG A 6 8.056 -0.854 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.568 -0.375 0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.612 -1.704 1.037 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.897 -1.698 -1.913 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.406 -1.885 -1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.843 -3.947 -0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.155 -3.524 0.001 1.00 0.00 H new ATOM 0 HE ARG A 6 9.940 -3.766 -2.811 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.817 -5.472 0.076 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.118 -6.806 -0.847 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.039 -5.483 -3.982 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.242 -6.812 -3.133 1.00 0.00 H new ATOM 97 N GLN A 7 7.938 0.201 2.060 1.00 0.00 N ATOM 98 CA GLN A 7 7.092 0.245 3.247 1.00 0.00 C ATOM 99 C GLN A 7 5.769 0.938 2.941 1.00 0.00 C ATOM 100 O GLN A 7 4.708 0.508 3.397 1.00 0.00 O ATOM 101 CB GLN A 7 7.812 0.969 4.386 1.00 0.00 C ATOM 102 CG GLN A 7 7.567 0.347 5.752 1.00 0.00 C ATOM 103 CD GLN A 7 7.372 1.386 6.838 1.00 0.00 C ATOM 104 OE1 GLN A 7 8.130 2.352 6.933 1.00 0.00 O ATOM 105 NE2 GLN A 7 6.352 1.192 7.666 1.00 0.00 N ATOM 0 H GLN A 7 8.845 0.653 2.172 1.00 0.00 H new ATOM 0 HA GLN A 7 6.883 -0.779 3.555 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.883 0.972 4.184 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.488 2.010 4.406 1.00 0.00 H new ATOM 0 HG2 GLN A 7 6.686 -0.292 5.703 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.410 -0.292 6.013 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.749 0.377 7.550 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.171 1.858 8.418 1.00 0.00 H new ATOM 114 N ALA A 8 5.839 2.012 2.161 1.00 0.00 N ATOM 115 CA ALA A 8 4.649 2.765 1.786 1.00 0.00 C ATOM 116 C ALA A 8 3.635 1.863 1.093 1.00 0.00 C ATOM 117 O ALA A 8 2.433 1.952 1.345 1.00 0.00 O ATOM 118 CB ALA A 8 5.023 3.933 0.887 1.00 0.00 C ATOM 0 H ALA A 8 6.709 2.380 1.776 1.00 0.00 H new ATOM 0 HA ALA A 8 4.192 3.157 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.124 4.486 0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.709 4.594 1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.505 3.558 -0.016 1.00 0.00 H new ATOM 124 N ARG A 9 4.130 0.988 0.224 1.00 0.00 N ATOM 125 CA ARG A 9 3.270 0.061 -0.499 1.00 0.00 C ATOM 126 C ARG A 9 2.723 -1.004 0.443 1.00 0.00 C ATOM 127 O ARG A 9 1.601 -1.482 0.274 1.00 0.00 O ATOM 128 CB ARG A 9 4.041 -0.598 -1.645 1.00 0.00 C ATOM 129 CG ARG A 9 3.211 -0.795 -2.902 1.00 0.00 C ATOM 130 CD ARG A 9 4.084 -0.835 -4.146 1.00 0.00 C ATOM 131 NE ARG A 9 4.536 0.497 -4.541 1.00 0.00 N ATOM 132 CZ ARG A 9 5.049 0.782 -5.736 1.00 0.00 C ATOM 133 NH1 ARG A 9 5.177 -0.167 -6.654 1.00 0.00 N ATOM 134 NH2 ARG A 9 5.434 2.020 -6.013 1.00 0.00 N ATOM 0 H ARG A 9 5.122 0.902 0.004 1.00 0.00 H new ATOM 0 HA ARG A 9 2.433 0.622 -0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.910 0.014 -1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.415 -1.566 -1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.645 -1.723 -2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.486 0.014 -2.991 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.949 -1.471 -3.961 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.526 -1.286 -4.966 1.00 0.00 H new ATOM 0 HE ARG A 9 4.454 1.253 -3.861 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.882 -1.121 -6.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.571 0.057 -7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.337 2.753 -5.311 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.827 2.239 -6.928 1.00 0.00 H new ATOM 148 N LEU A 10 3.523 -1.367 1.442 1.00 0.00 N ATOM 149 CA LEU A 10 3.122 -2.368 2.418 1.00 0.00 C ATOM 150 C LEU A 10 1.887 -1.909 3.185 1.00 0.00 C ATOM 151 O LEU A 10 0.866 -2.597 3.211 1.00 0.00 O ATOM 152 CB LEU A 10 4.270 -2.640 3.390 1.00 0.00 C ATOM 153 CG LEU A 10 5.498 -3.311 2.773 1.00 0.00 C ATOM 154 CD1 LEU A 10 6.680 -3.245 3.729 1.00 0.00 C ATOM 155 CD2 LEU A 10 5.186 -4.753 2.404 1.00 0.00 C ATOM 0 H LEU A 10 4.454 -0.980 1.594 1.00 0.00 H new ATOM 0 HA LEU A 10 2.876 -3.288 1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.578 -1.695 3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.899 -3.270 4.199 1.00 0.00 H new ATOM 0 HG LEU A 10 5.765 -2.774 1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.544 -3.727 3.273 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.917 -2.203 3.943 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.426 -3.757 4.657 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.070 -5.216 1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.894 -5.303 3.299 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.370 -4.775 1.682 1.00 0.00 H new ATOM 167 N LEU A 11 1.987 -0.737 3.804 1.00 0.00 N ATOM 168 CA LEU A 11 0.880 -0.179 4.568 1.00 0.00 C ATOM 169 C LEU A 11 -0.313 0.106 3.664 1.00 0.00 C ATOM 170 O LEU A 11 -1.449 -0.243 3.988 1.00 0.00 O ATOM 171 CB LEU A 11 1.318 1.099 5.270 1.00 0.00 C ATOM 172 CG LEU A 11 0.567 1.420 6.564 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.933 1.473 6.315 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.899 0.401 7.643 1.00 0.00 C ATOM 0 H LEU A 11 2.825 -0.156 3.791 1.00 0.00 H new ATOM 0 HA LEU A 11 0.578 -0.912 5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.382 1.025 5.495 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.195 1.934 4.580 1.00 0.00 H new ATOM 0 HG LEU A 11 0.889 2.402 6.912 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.449 1.703 7.247 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.153 2.246 5.579 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.274 0.508 5.940 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.355 0.647 8.555 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.610 -0.594 7.305 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.970 0.419 7.843 1.00 0.00 H new ATOM 185 N ARG A 12 -0.048 0.741 2.527 1.00 0.00 N ATOM 186 CA ARG A 12 -1.099 1.071 1.573 1.00 0.00 C ATOM 187 C ARG A 12 -1.763 -0.193 1.040 1.00 0.00 C ATOM 188 O ARG A 12 -2.985 -0.252 0.897 1.00 0.00 O ATOM 189 CB ARG A 12 -0.528 1.891 0.414 1.00 0.00 C ATOM 190 CG ARG A 12 -1.589 2.429 -0.532 1.00 0.00 C ATOM 191 CD ARG A 12 -1.292 3.861 -0.948 1.00 0.00 C ATOM 192 NE ARG A 12 -1.714 4.131 -2.320 1.00 0.00 N ATOM 193 CZ ARG A 12 -1.018 3.768 -3.395 1.00 0.00 C ATOM 194 NH1 ARG A 12 0.133 3.120 -3.262 1.00 0.00 N ATOM 195 NH2 ARG A 12 -1.474 4.052 -4.607 1.00 0.00 N ATOM 0 H ARG A 12 0.886 1.037 2.244 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.852 1.665 2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.044 2.726 0.818 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.169 1.271 -0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.643 1.796 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.565 2.385 -0.049 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.800 4.548 -0.271 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.223 4.052 -0.853 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.594 4.627 -2.463 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.489 2.898 -2.332 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.662 2.844 -4.090 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.358 4.549 -4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.941 3.774 -5.431 1.00 0.00 H new ATOM 209 N MET A 13 -0.952 -1.206 0.750 1.00 0.00 N ATOM 210 CA MET A 13 -1.464 -2.471 0.237 1.00 0.00 C ATOM 211 C MET A 13 -2.435 -3.099 1.232 1.00 0.00 C ATOM 212 O MET A 13 -3.596 -3.350 0.908 1.00 0.00 O ATOM 213 CB MET A 13 -0.312 -3.436 -0.052 1.00 0.00 C ATOM 214 CG MET A 13 -0.766 -4.785 -0.587 1.00 0.00 C ATOM 215 SD MET A 13 0.490 -6.065 -0.401 1.00 0.00 S ATOM 216 CE MET A 13 -0.164 -6.983 0.990 1.00 0.00 C ATOM 0 H MET A 13 0.061 -1.175 0.862 1.00 0.00 H new ATOM 0 HA MET A 13 -1.997 -2.272 -0.693 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.363 -2.977 -0.774 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.259 -3.591 0.863 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.672 -5.092 -0.065 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.024 -4.685 -1.641 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.505 -7.811 1.226 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.246 -6.324 1.855 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.150 -7.374 0.737 1.00 0.00 H new ATOM 226 N SER A 14 -1.953 -3.344 2.446 1.00 0.00 N ATOM 227 CA SER A 14 -2.780 -3.934 3.489 1.00 0.00 C ATOM 228 C SER A 14 -3.907 -2.985 3.883 1.00 0.00 C ATOM 229 O SER A 14 -4.989 -3.419 4.278 1.00 0.00 O ATOM 230 CB SER A 14 -1.929 -4.275 4.714 1.00 0.00 C ATOM 231 OG SER A 14 -1.565 -5.645 4.718 1.00 0.00 O ATOM 0 H SER A 14 -0.994 -3.143 2.730 1.00 0.00 H new ATOM 0 HA SER A 14 -3.219 -4.852 3.098 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.031 -3.657 4.720 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.484 -4.040 5.623 1.00 0.00 H new ATOM 0 HG SER A 14 -1.020 -5.836 5.510 1.00 0.00 H new ATOM 237 N ALA A 15 -3.646 -1.686 3.767 1.00 0.00 N ATOM 238 CA ALA A 15 -4.638 -0.673 4.105 1.00 0.00 C ATOM 239 C ALA A 15 -5.886 -0.826 3.244 1.00 0.00 C ATOM 240 O ALA A 15 -6.974 -1.104 3.751 1.00 0.00 O ATOM 241 CB ALA A 15 -4.046 0.718 3.939 1.00 0.00 C ATOM 0 H ALA A 15 -2.755 -1.311 3.441 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.927 -0.810 5.147 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.797 1.466 4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.185 0.828 4.598 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.731 0.858 2.905 1.00 0.00 H new ATOM 247 N TYR A 16 -5.721 -0.647 1.937 1.00 0.00 N ATOM 248 CA TYR A 16 -6.833 -0.770 1.003 1.00 0.00 C ATOM 249 C TYR A 16 -7.438 -2.168 1.066 1.00 0.00 C ATOM 250 O TYR A 16 -8.638 -2.348 0.856 1.00 0.00 O ATOM 251 CB TYR A 16 -6.367 -0.468 -0.422 1.00 0.00 C ATOM 252 CG TYR A 16 -7.501 -0.273 -1.403 1.00 0.00 C ATOM 253 CD1 TYR A 16 -8.322 -1.333 -1.764 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.750 0.972 -1.967 1.00 0.00 C ATOM 255 CE1 TYR A 16 -9.360 -1.159 -2.660 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.785 1.155 -2.863 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.587 0.087 -3.207 1.00 0.00 C ATOM 258 OH TYR A 16 -10.619 0.265 -4.099 1.00 0.00 O ATOM 0 H TYR A 16 -4.828 -0.416 1.502 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.597 -0.047 1.287 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.750 0.430 -0.410 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.734 -1.285 -0.769 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.147 -2.310 -1.338 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.124 1.811 -1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.990 -1.994 -2.930 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.965 2.130 -3.292 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.295 0.105 -5.010 1.00 0.00 H new ATOM 268 N ALA A 17 -6.598 -3.156 1.362 1.00 0.00 N ATOM 269 CA ALA A 17 -7.048 -4.539 1.459 1.00 0.00 C ATOM 270 C ALA A 17 -8.150 -4.682 2.503 1.00 0.00 C ATOM 271 O ALA A 17 -9.260 -5.113 2.193 1.00 0.00 O ATOM 272 CB ALA A 17 -5.877 -5.451 1.795 1.00 0.00 C ATOM 0 H ALA A 17 -5.602 -3.023 1.539 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.457 -4.834 0.493 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.226 -6.481 1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.121 -5.376 1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.443 -5.150 2.749 1.00 0.00 H new ATOM 278 N ALA A 18 -7.836 -4.313 3.740 1.00 0.00 N ATOM 279 CA ALA A 18 -8.800 -4.395 4.829 1.00 0.00 C ATOM 280 C ALA A 18 -9.983 -3.467 4.578 1.00 0.00 C ATOM 281 O ALA A 18 -11.113 -3.765 4.966 1.00 0.00 O ATOM 282 CB ALA A 18 -8.132 -4.056 6.153 1.00 0.00 C ATOM 0 H ALA A 18 -6.921 -3.954 4.013 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.174 -5.418 4.877 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.865 -4.121 6.957 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.321 -4.760 6.342 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.731 -3.044 6.109 1.00 0.00 H new ATOM 288 N LYS A 19 -9.714 -2.342 3.924 1.00 0.00 N ATOM 289 CA LYS A 19 -10.753 -1.367 3.617 1.00 0.00 C ATOM 290 C LYS A 19 -11.728 -1.907 2.569 1.00 0.00 C ATOM 291 O LYS A 19 -12.791 -1.328 2.347 1.00 0.00 O ATOM 292 CB LYS A 19 -10.127 -0.063 3.121 1.00 0.00 C ATOM 293 CG LYS A 19 -11.075 1.124 3.169 1.00 0.00 C ATOM 294 CD LYS A 19 -11.414 1.511 4.601 1.00 0.00 C ATOM 295 CE LYS A 19 -12.910 1.703 4.790 1.00 0.00 C ATOM 296 NZ LYS A 19 -13.533 0.553 5.501 1.00 0.00 N ATOM 0 H LYS A 19 -8.784 -2.083 3.596 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.310 -1.173 4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.247 0.161 3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.783 -0.202 2.096 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.621 1.974 2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.991 0.881 2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.057 0.738 5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.893 2.432 4.863 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.090 2.619 5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.385 1.829 3.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.553 0.723 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.384 -0.317 4.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.098 0.448 6.440 1.00 0.00 H new ATOM 310 N ARG A 20 -11.361 -3.015 1.929 1.00 0.00 N ATOM 311 CA ARG A 20 -12.205 -3.626 0.908 1.00 0.00 C ATOM 312 C ARG A 20 -12.395 -2.684 -0.277 1.00 0.00 C ATOM 313 O ARG A 20 -12.457 -1.465 -0.111 1.00 0.00 O ATOM 314 CB ARG A 20 -13.562 -4.008 1.502 1.00 0.00 C ATOM 315 CG ARG A 20 -14.531 -4.593 0.487 1.00 0.00 C ATOM 316 CD ARG A 20 -15.909 -4.810 1.093 1.00 0.00 C ATOM 317 NE ARG A 20 -16.815 -3.701 0.805 1.00 0.00 N ATOM 318 CZ ARG A 20 -17.260 -3.405 -0.414 1.00 0.00 C ATOM 319 NH1 ARG A 20 -16.886 -4.131 -1.460 1.00 0.00 N ATOM 320 NH2 ARG A 20 -18.083 -2.380 -0.587 1.00 0.00 N ATOM 0 H ARG A 20 -10.484 -3.507 2.100 1.00 0.00 H new ATOM 0 HA ARG A 20 -11.708 -4.528 0.551 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -13.407 -4.732 2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -14.013 -3.124 1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.610 -3.924 -0.370 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.142 -5.541 0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -16.334 -5.735 0.705 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.815 -4.931 2.172 1.00 0.00 H new ATOM 0 HE ARG A 20 -17.125 -3.119 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.254 -4.921 -1.332 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.231 -3.899 -2.391 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -18.374 -1.819 0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -18.425 -2.152 -1.521 1.00 0.00 H new ATOM 334 N GLN A 21 -12.486 -3.257 -1.472 1.00 0.00 N ATOM 335 CA GLN A 21 -12.667 -2.470 -2.687 1.00 0.00 C ATOM 336 C GLN A 21 -14.083 -1.906 -2.764 1.00 0.00 C ATOM 337 O GLN A 21 -14.915 -2.390 -3.532 1.00 0.00 O ATOM 338 CB GLN A 21 -12.377 -3.326 -3.921 1.00 0.00 C ATOM 339 CG GLN A 21 -11.744 -2.551 -5.065 1.00 0.00 C ATOM 340 CD GLN A 21 -11.077 -3.454 -6.083 1.00 0.00 C ATOM 341 OE1 GLN A 21 -10.654 -4.565 -5.761 1.00 0.00 O ATOM 342 NE2 GLN A 21 -10.978 -2.981 -7.320 1.00 0.00 N ATOM 0 H GLN A 21 -12.437 -4.264 -1.626 1.00 0.00 H new ATOM 0 HA GLN A 21 -11.965 -1.636 -2.659 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -11.715 -4.144 -3.638 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -13.308 -3.775 -4.268 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -12.509 -1.953 -5.561 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -11.007 -1.856 -4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -11.342 -2.055 -7.542 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.538 -3.544 -8.048 1.00 0.00 H new ATOM 351 N ALA A 22 -14.349 -0.879 -1.964 1.00 0.00 N ATOM 352 CA ALA A 22 -15.663 -0.248 -1.943 1.00 0.00 C ATOM 353 C ALA A 22 -15.990 0.381 -3.292 1.00 0.00 C ATOM 354 O ALA A 22 -16.757 -0.174 -4.079 1.00 0.00 O ATOM 355 CB ALA A 22 -15.728 0.797 -0.839 1.00 0.00 C ATOM 0 H ALA A 22 -13.672 -0.466 -1.322 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.407 -1.018 -1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.715 1.261 -0.834 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.547 0.320 0.124 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.970 1.560 -1.015 1.00 0.00 H new ATOM 361 N SER A 23 -15.403 1.543 -3.552 1.00 0.00 N ATOM 362 CA SER A 23 -15.629 2.252 -4.806 1.00 0.00 C ATOM 363 C SER A 23 -14.457 2.055 -5.761 1.00 0.00 C ATOM 364 O SER A 23 -14.621 2.343 -6.965 1.00 0.00 O ATOM 365 CB SER A 23 -15.842 3.743 -4.541 1.00 0.00 C ATOM 366 OG SER A 23 -16.567 4.351 -5.597 1.00 0.00 O ATOM 367 OXT SER A 23 -13.384 1.616 -5.297 1.00 0.00 O ATOM 0 H SER A 23 -14.766 2.015 -2.910 1.00 0.00 H new ATOM 0 HA SER A 23 -16.525 1.841 -5.271 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.381 3.875 -3.603 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.877 4.237 -4.427 1.00 0.00 H new ATOM 0 HG SER A 23 -16.266 3.984 -6.454 1.00 0.00 H new TER 373 SER A 23