USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -1.12 USER MOD Single : A 5 GLN : amide:sc= -0.278 X(o=-0.28,f=-0.074) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) 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 179:sc= -1.33 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.95 X(o=-0.95,f=-0.51) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.195 1.786 -6.473 1.00 0.00 N ATOM 2 CA GLU A 1 13.413 1.071 -5.431 1.00 0.00 C ATOM 3 C GLU A 1 14.039 1.251 -4.051 1.00 0.00 C ATOM 4 O GLU A 1 15.003 0.569 -3.702 1.00 0.00 O ATOM 5 CB GLU A 1 13.355 -0.414 -5.798 1.00 0.00 C ATOM 6 CG GLU A 1 11.948 -0.988 -5.788 1.00 0.00 C ATOM 7 CD GLU A 1 11.116 -0.512 -6.963 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.443 0.553 -7.529 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.139 -1.204 -7.318 1.00 0.00 O ATOM 0 H1 GLU A 1 13.746 1.646 -7.401 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.222 2.802 -6.251 1.00 0.00 H new ATOM 0 H3 GLU A 1 15.165 1.411 -6.497 1.00 0.00 H new ATOM 0 HA GLU A 1 12.406 1.487 -5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.788 -0.552 -6.789 1.00 0.00 H new ATOM 0 HB3 GLU A 1 13.973 -0.977 -5.099 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.003 -2.076 -5.804 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.452 -0.708 -4.859 1.00 0.00 H new ATOM 18 N THR A 2 13.485 2.174 -3.272 1.00 0.00 N ATOM 19 CA THR A 2 13.989 2.445 -1.931 1.00 0.00 C ATOM 20 C THR A 2 13.081 1.821 -0.873 1.00 0.00 C ATOM 21 O THR A 2 11.878 1.671 -1.087 1.00 0.00 O ATOM 22 CB THR A 2 14.098 3.954 -1.702 1.00 0.00 C ATOM 23 OG1 THR A 2 14.232 4.245 -0.323 1.00 0.00 O ATOM 24 CG2 THR A 2 12.904 4.727 -2.221 1.00 0.00 C ATOM 0 H THR A 2 12.687 2.747 -3.546 1.00 0.00 H new ATOM 0 HA THR A 2 14.979 1.998 -1.843 1.00 0.00 H new ATOM 0 HB THR A 2 14.982 4.266 -2.258 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.302 5.215 -0.199 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.046 5.790 -2.026 1.00 0.00 H new ATOM 0 HG22 THR A 2 12.804 4.565 -3.294 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.001 4.383 -1.717 1.00 0.00 H new ATOM 32 N PRO A 3 13.648 1.446 0.288 1.00 0.00 N ATOM 33 CA PRO A 3 12.883 0.835 1.380 1.00 0.00 C ATOM 34 C PRO A 3 11.604 1.603 1.696 1.00 0.00 C ATOM 35 O PRO A 3 10.570 1.007 2.001 1.00 0.00 O ATOM 36 CB PRO A 3 13.852 0.897 2.561 1.00 0.00 C ATOM 37 CG PRO A 3 15.204 0.862 1.938 1.00 0.00 C ATOM 38 CD PRO A 3 15.078 1.589 0.626 1.00 0.00 C ATOM 0 HA PRO A 3 12.551 -0.173 1.133 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.708 1.806 3.145 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.706 0.056 3.239 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.942 1.343 2.581 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.536 -0.165 1.784 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.366 2.636 0.718 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.717 1.149 -0.140 1.00 0.00 H new ATOM 46 N ALA A 4 11.680 2.927 1.620 1.00 0.00 N ATOM 47 CA ALA A 4 10.526 3.775 1.895 1.00 0.00 C ATOM 48 C ALA A 4 9.397 3.497 0.910 1.00 0.00 C ATOM 49 O ALA A 4 8.229 3.418 1.293 1.00 0.00 O ATOM 50 CB ALA A 4 10.925 5.242 1.845 1.00 0.00 C ATOM 0 H ALA A 4 12.528 3.436 1.370 1.00 0.00 H new ATOM 0 HA ALA A 4 10.165 3.544 2.897 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.054 5.863 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.695 5.435 2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.313 5.480 0.855 1.00 0.00 H new ATOM 56 N GLN A 5 9.753 3.347 -0.362 1.00 0.00 N ATOM 57 CA GLN A 5 8.771 3.076 -1.405 1.00 0.00 C ATOM 58 C GLN A 5 8.121 1.713 -1.196 1.00 0.00 C ATOM 59 O GLN A 5 6.898 1.580 -1.258 1.00 0.00 O ATOM 60 CB GLN A 5 9.433 3.133 -2.783 1.00 0.00 C ATOM 61 CG GLN A 5 8.541 3.726 -3.862 1.00 0.00 C ATOM 62 CD GLN A 5 9.323 4.502 -4.903 1.00 0.00 C ATOM 63 OE1 GLN A 5 9.188 4.263 -6.103 1.00 0.00 O ATOM 64 NE2 GLN A 5 10.148 5.438 -4.448 1.00 0.00 N ATOM 0 H GLN A 5 10.715 3.409 -0.695 1.00 0.00 H new ATOM 0 HA GLN A 5 7.996 3.841 -1.350 1.00 0.00 H new ATOM 0 HB2 GLN A 5 10.347 3.723 -2.714 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.726 2.125 -3.078 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.987 2.925 -4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.806 4.385 -3.399 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.229 5.603 -3.445 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.701 5.992 -5.102 1.00 0.00 H new ATOM 73 N ARG A 6 8.947 0.702 -0.946 1.00 0.00 N ATOM 74 CA ARG A 6 8.456 -0.652 -0.725 1.00 0.00 C ATOM 75 C ARG A 6 7.500 -0.695 0.463 1.00 0.00 C ATOM 76 O ARG A 6 6.372 -1.175 0.349 1.00 0.00 O ATOM 77 CB ARG A 6 9.628 -1.606 -0.488 1.00 0.00 C ATOM 78 CG ARG A 6 10.271 -2.111 -1.770 1.00 0.00 C ATOM 79 CD ARG A 6 10.097 -3.614 -1.934 1.00 0.00 C ATOM 80 NE ARG A 6 11.322 -4.259 -2.400 1.00 0.00 N ATOM 81 CZ ARG A 6 12.438 -4.340 -1.678 1.00 0.00 C ATOM 82 NH1 ARG A 6 12.487 -3.818 -0.459 1.00 0.00 N ATOM 83 NH2 ARG A 6 13.508 -4.944 -2.177 1.00 0.00 N ATOM 0 H ARG A 6 9.961 0.796 -0.892 1.00 0.00 H new ATOM 0 HA ARG A 6 7.913 -0.968 -1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.383 -1.098 0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.279 -2.459 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.830 -1.598 -2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.333 -1.866 -1.765 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.797 -4.050 -0.981 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.292 -3.811 -2.642 1.00 0.00 H new ATOM 0 HE ARG A 6 11.323 -4.671 -3.333 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.667 -3.352 -0.071 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.344 -3.883 0.090 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.476 -5.346 -3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.363 -5.006 -1.624 1.00 0.00 H new ATOM 97 N GLN A 7 7.959 -0.187 1.603 1.00 0.00 N ATOM 98 CA GLN A 7 7.143 -0.166 2.810 1.00 0.00 C ATOM 99 C GLN A 7 5.938 0.751 2.630 1.00 0.00 C ATOM 100 O GLN A 7 4.869 0.505 3.189 1.00 0.00 O ATOM 101 CB GLN A 7 7.978 0.292 4.008 1.00 0.00 C ATOM 102 CG GLN A 7 7.804 -0.583 5.239 1.00 0.00 C ATOM 103 CD GLN A 7 7.681 0.226 6.516 1.00 0.00 C ATOM 104 OE1 GLN A 7 6.638 0.219 7.170 1.00 0.00 O ATOM 105 NE2 GLN A 7 8.748 0.928 6.877 1.00 0.00 N ATOM 0 H GLN A 7 8.890 0.215 1.715 1.00 0.00 H new ATOM 0 HA GLN A 7 6.783 -1.178 2.997 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.030 0.302 3.725 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.706 1.317 4.259 1.00 0.00 H new ATOM 0 HG2 GLN A 7 6.915 -1.202 5.118 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.654 -1.260 5.322 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.592 0.904 6.304 1.00 0.00 H new ATOM 0 HE22 GLN A 7 8.724 1.491 7.727 1.00 0.00 H new ATOM 114 N ALA A 8 6.116 1.807 1.841 1.00 0.00 N ATOM 115 CA ALA A 8 5.041 2.756 1.582 1.00 0.00 C ATOM 116 C ALA A 8 3.848 2.057 0.941 1.00 0.00 C ATOM 117 O ALA A 8 2.771 1.971 1.534 1.00 0.00 O ATOM 118 CB ALA A 8 5.535 3.887 0.693 1.00 0.00 C ATOM 0 H ALA A 8 6.994 2.026 1.371 1.00 0.00 H new ATOM 0 HA ALA A 8 4.719 3.178 2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.720 4.587 0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.356 4.407 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.884 3.478 -0.255 1.00 0.00 H new ATOM 124 N ARG A 9 4.050 1.548 -0.271 1.00 0.00 N ATOM 125 CA ARG A 9 2.994 0.846 -0.987 1.00 0.00 C ATOM 126 C ARG A 9 2.497 -0.344 -0.172 1.00 0.00 C ATOM 127 O ARG A 9 1.336 -0.739 -0.275 1.00 0.00 O ATOM 128 CB ARG A 9 3.497 0.376 -2.353 1.00 0.00 C ATOM 129 CG ARG A 9 4.896 -0.214 -2.318 1.00 0.00 C ATOM 130 CD ARG A 9 4.919 -1.638 -2.850 1.00 0.00 C ATOM 131 NE ARG A 9 4.688 -1.688 -4.292 1.00 0.00 N ATOM 132 CZ ARG A 9 5.567 -1.265 -5.198 1.00 0.00 C ATOM 133 NH1 ARG A 9 6.732 -0.757 -4.817 1.00 0.00 N ATOM 134 NH2 ARG A 9 5.279 -1.348 -6.490 1.00 0.00 N ATOM 0 H ARG A 9 4.934 1.609 -0.776 1.00 0.00 H new ATOM 0 HA ARG A 9 2.164 1.536 -1.139 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.807 -0.370 -2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.485 1.218 -3.045 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.568 0.407 -2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.271 -0.202 -1.294 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.882 -2.095 -2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.157 -2.228 -2.340 1.00 0.00 H new ATOM 0 HE ARG A 9 3.802 -2.069 -4.624 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.959 -0.689 -3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.401 -0.435 -5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.384 -1.736 -6.789 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.952 -1.024 -7.184 1.00 0.00 H new ATOM 148 N LEU A 10 3.384 -0.905 0.647 1.00 0.00 N ATOM 149 CA LEU A 10 3.035 -2.041 1.489 1.00 0.00 C ATOM 150 C LEU A 10 1.900 -1.672 2.438 1.00 0.00 C ATOM 151 O LEU A 10 0.854 -2.322 2.459 1.00 0.00 O ATOM 152 CB LEU A 10 4.255 -2.502 2.289 1.00 0.00 C ATOM 153 CG LEU A 10 5.171 -3.490 1.565 1.00 0.00 C ATOM 154 CD1 LEU A 10 6.553 -3.500 2.201 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.565 -4.884 1.578 1.00 0.00 C ATOM 0 H LEU A 10 4.349 -0.590 0.744 1.00 0.00 H new ATOM 0 HA LEU A 10 2.704 -2.857 0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.840 -1.625 2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.910 -2.962 3.215 1.00 0.00 H new ATOM 0 HG LEU A 10 5.274 -3.170 0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.191 -4.209 1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.989 -2.503 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.470 -3.796 3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.230 -5.574 1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.433 -5.214 2.609 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.598 -4.865 1.076 1.00 0.00 H new ATOM 167 N LEU A 11 2.113 -0.616 3.218 1.00 0.00 N ATOM 168 CA LEU A 11 1.110 -0.149 4.162 1.00 0.00 C ATOM 169 C LEU A 11 -0.160 0.270 3.432 1.00 0.00 C ATOM 170 O LEU A 11 -1.265 -0.109 3.819 1.00 0.00 O ATOM 171 CB LEU A 11 1.655 1.019 4.974 1.00 0.00 C ATOM 172 CG LEU A 11 1.048 1.181 6.369 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.465 1.312 6.284 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.440 0.016 7.264 1.00 0.00 C ATOM 0 H LEU A 11 2.974 -0.069 3.213 1.00 0.00 H new ATOM 0 HA LEU A 11 0.867 -0.968 4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.733 0.898 5.076 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.489 1.939 4.414 1.00 0.00 H new ATOM 0 HG LEU A 11 1.444 2.096 6.810 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.877 1.426 7.287 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.721 2.185 5.685 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.882 0.418 5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.998 0.151 8.251 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.078 -0.915 6.828 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.525 -0.024 7.355 1.00 0.00 H new ATOM 185 N ARG A 12 0.007 1.049 2.366 1.00 0.00 N ATOM 186 CA ARG A 12 -1.126 1.513 1.575 1.00 0.00 C ATOM 187 C ARG A 12 -1.924 0.331 1.034 1.00 0.00 C ATOM 188 O ARG A 12 -3.154 0.322 1.086 1.00 0.00 O ATOM 189 CB ARG A 12 -0.643 2.395 0.421 1.00 0.00 C ATOM 190 CG ARG A 12 -0.782 3.883 0.695 1.00 0.00 C ATOM 191 CD ARG A 12 -2.061 4.442 0.093 1.00 0.00 C ATOM 192 NE ARG A 12 -2.454 5.703 0.716 1.00 0.00 N ATOM 193 CZ ARG A 12 -3.304 6.568 0.166 1.00 0.00 C ATOM 194 NH1 ARG A 12 -3.851 6.312 -1.016 1.00 0.00 N ATOM 195 NH2 ARG A 12 -3.608 7.692 0.801 1.00 0.00 N ATOM 0 H ARG A 12 0.915 1.371 2.032 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.776 2.103 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.403 2.168 0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.207 2.145 -0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.778 4.058 1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.077 4.412 0.283 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.921 4.595 -0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.864 3.715 0.209 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.054 5.935 1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.621 5.449 -1.508 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.501 6.979 -1.432 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.191 7.893 1.710 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.259 8.355 0.381 1.00 0.00 H new ATOM 209 N MET A 13 -1.213 -0.670 0.522 1.00 0.00 N ATOM 210 CA MET A 13 -1.854 -1.862 -0.020 1.00 0.00 C ATOM 211 C MET A 13 -2.715 -2.533 1.043 1.00 0.00 C ATOM 212 O MET A 13 -3.890 -2.823 0.814 1.00 0.00 O ATOM 213 CB MET A 13 -0.802 -2.845 -0.539 1.00 0.00 C ATOM 214 CG MET A 13 -1.370 -3.915 -1.457 1.00 0.00 C ATOM 215 SD MET A 13 -0.295 -5.356 -1.591 1.00 0.00 S ATOM 216 CE MET A 13 0.083 -5.334 -3.342 1.00 0.00 C ATOM 0 H MET A 13 -0.194 -0.678 0.472 1.00 0.00 H new ATOM 0 HA MET A 13 -2.493 -1.561 -0.850 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.031 -2.290 -1.074 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.317 -3.327 0.310 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.346 -4.228 -1.084 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.528 -3.491 -2.449 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.742 -6.168 -3.582 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.840 -5.424 -3.915 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.577 -4.396 -3.596 1.00 0.00 H new ATOM 226 N SER A 14 -2.125 -2.767 2.210 1.00 0.00 N ATOM 227 CA SER A 14 -2.839 -3.392 3.314 1.00 0.00 C ATOM 228 C SER A 14 -3.920 -2.457 3.846 1.00 0.00 C ATOM 229 O SER A 14 -4.964 -2.903 4.322 1.00 0.00 O ATOM 230 CB SER A 14 -1.866 -3.762 4.436 1.00 0.00 C ATOM 231 OG SER A 14 -2.079 -5.092 4.878 1.00 0.00 O ATOM 0 H SER A 14 -1.154 -2.533 2.415 1.00 0.00 H new ATOM 0 HA SER A 14 -3.313 -4.302 2.946 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.841 -3.653 4.083 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.991 -3.073 5.272 1.00 0.00 H new ATOM 0 HG SER A 14 -1.444 -5.305 5.594 1.00 0.00 H new ATOM 237 N ALA A 15 -3.662 -1.155 3.757 1.00 0.00 N ATOM 238 CA ALA A 15 -4.611 -0.152 4.222 1.00 0.00 C ATOM 239 C ALA A 15 -5.948 -0.295 3.504 1.00 0.00 C ATOM 240 O ALA A 15 -6.982 -0.521 4.133 1.00 0.00 O ATOM 241 CB ALA A 15 -4.045 1.246 4.016 1.00 0.00 C ATOM 0 H ALA A 15 -2.802 -0.771 3.366 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.779 -0.309 5.287 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.765 1.985 4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.116 1.349 4.577 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.849 1.407 2.956 1.00 0.00 H new ATOM 247 N TYR A 16 -5.918 -0.168 2.181 1.00 0.00 N ATOM 248 CA TYR A 16 -7.126 -0.290 1.375 1.00 0.00 C ATOM 249 C TYR A 16 -7.746 -1.674 1.540 1.00 0.00 C ATOM 250 O TYR A 16 -8.960 -1.841 1.421 1.00 0.00 O ATOM 251 CB TYR A 16 -6.808 -0.031 -0.099 1.00 0.00 C ATOM 252 CG TYR A 16 -8.010 -0.143 -1.010 1.00 0.00 C ATOM 253 CD1 TYR A 16 -8.507 -1.385 -1.386 1.00 0.00 C ATOM 254 CD2 TYR A 16 -8.648 0.992 -1.494 1.00 0.00 C ATOM 255 CE1 TYR A 16 -9.605 -1.492 -2.219 1.00 0.00 C ATOM 256 CE2 TYR A 16 -9.747 0.893 -2.326 1.00 0.00 C ATOM 257 CZ TYR A 16 -10.221 -0.350 -2.686 1.00 0.00 C ATOM 258 OH TYR A 16 -11.314 -0.453 -3.515 1.00 0.00 O ATOM 0 H TYR A 16 -5.070 0.019 1.645 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.844 0.455 1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.379 0.966 -0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.047 -0.739 -0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.028 -2.281 -1.021 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.279 1.968 -1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.978 -2.465 -2.503 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.232 1.786 -2.692 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.640 0.444 -3.740 1.00 0.00 H new ATOM 268 N ALA A 17 -6.902 -2.664 1.815 1.00 0.00 N ATOM 269 CA ALA A 17 -7.363 -4.034 1.999 1.00 0.00 C ATOM 270 C ALA A 17 -8.353 -4.129 3.155 1.00 0.00 C ATOM 271 O ALA A 17 -9.511 -4.502 2.966 1.00 0.00 O ATOM 272 CB ALA A 17 -6.179 -4.959 2.238 1.00 0.00 C ATOM 0 H ALA A 17 -5.894 -2.542 1.915 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.877 -4.345 1.089 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.536 -5.980 2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.508 -4.921 1.380 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.643 -4.640 3.132 1.00 0.00 H new ATOM 278 N ALA A 18 -7.889 -3.789 4.353 1.00 0.00 N ATOM 279 CA ALA A 18 -8.731 -3.835 5.542 1.00 0.00 C ATOM 280 C ALA A 18 -9.885 -2.843 5.438 1.00 0.00 C ATOM 281 O ALA A 18 -11.007 -3.136 5.851 1.00 0.00 O ATOM 282 CB ALA A 18 -7.902 -3.553 6.786 1.00 0.00 C ATOM 0 H ALA A 18 -6.933 -3.478 4.526 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.154 -4.837 5.618 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.543 -3.590 7.667 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.116 -4.303 6.877 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.452 -2.563 6.707 1.00 0.00 H new ATOM 288 N LYS A 19 -9.601 -1.668 4.885 1.00 0.00 N ATOM 289 CA LYS A 19 -10.615 -0.632 4.727 1.00 0.00 C ATOM 290 C LYS A 19 -11.781 -1.134 3.881 1.00 0.00 C ATOM 291 O LYS A 19 -12.934 -0.775 4.120 1.00 0.00 O ATOM 292 CB LYS A 19 -10.004 0.616 4.086 1.00 0.00 C ATOM 293 CG LYS A 19 -10.515 1.918 4.681 1.00 0.00 C ATOM 294 CD LYS A 19 -9.484 2.558 5.597 1.00 0.00 C ATOM 295 CE LYS A 19 -9.171 1.668 6.789 1.00 0.00 C ATOM 296 NZ LYS A 19 -8.431 2.404 7.852 1.00 0.00 N ATOM 0 H LYS A 19 -8.677 -1.410 4.539 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.993 -0.376 5.717 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.920 0.577 4.196 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.217 0.606 3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.769 2.610 3.878 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.431 1.728 5.240 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.569 2.753 5.037 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.855 3.521 5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.100 1.272 7.200 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.579 0.814 6.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.237 1.763 8.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.533 2.760 7.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.006 3.204 8.185 1.00 0.00 H new ATOM 310 N ARG A 20 -11.472 -1.966 2.892 1.00 0.00 N ATOM 311 CA ARG A 20 -12.494 -2.519 2.011 1.00 0.00 C ATOM 312 C ARG A 20 -13.241 -1.408 1.279 1.00 0.00 C ATOM 313 O ARG A 20 -14.012 -0.663 1.883 1.00 0.00 O ATOM 314 CB ARG A 20 -13.477 -3.372 2.815 1.00 0.00 C ATOM 315 CG ARG A 20 -14.604 -3.957 1.979 1.00 0.00 C ATOM 316 CD ARG A 20 -15.882 -3.146 2.120 1.00 0.00 C ATOM 317 NE ARG A 20 -16.652 -3.118 0.879 1.00 0.00 N ATOM 318 CZ ARG A 20 -17.430 -4.117 0.466 1.00 0.00 C ATOM 319 NH1 ARG A 20 -17.539 -5.225 1.188 1.00 0.00 N ATOM 320 NH2 ARG A 20 -18.099 -4.007 -0.673 1.00 0.00 N ATOM 0 H ARG A 20 -10.522 -2.272 2.681 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.001 -3.147 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.932 -4.185 3.294 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.905 -2.764 3.611 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.304 -3.986 0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.789 -4.986 2.286 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -16.494 -3.569 2.917 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.634 -2.127 2.416 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.590 -2.284 0.294 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -17.025 -5.315 2.065 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -18.136 -5.987 0.866 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -18.018 -3.158 -1.232 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -18.695 -4.771 -0.990 1.00 0.00 H new ATOM 334 N GLN A 21 -13.006 -1.304 -0.025 1.00 0.00 N ATOM 335 CA GLN A 21 -13.657 -0.284 -0.840 1.00 0.00 C ATOM 336 C GLN A 21 -13.952 -0.814 -2.239 1.00 0.00 C ATOM 337 O GLN A 21 -13.767 -0.111 -3.233 1.00 0.00 O ATOM 338 CB GLN A 21 -12.778 0.965 -0.928 1.00 0.00 C ATOM 339 CG GLN A 21 -13.566 2.264 -0.930 1.00 0.00 C ATOM 340 CD GLN A 21 -14.140 2.595 -2.294 1.00 0.00 C ATOM 341 OE1 GLN A 21 -15.343 2.811 -2.438 1.00 0.00 O ATOM 342 NE2 GLN A 21 -13.279 2.636 -3.304 1.00 0.00 N ATOM 0 H GLN A 21 -12.370 -1.913 -0.540 1.00 0.00 H new ATOM 0 HA GLN A 21 -14.602 -0.021 -0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -12.085 0.971 -0.087 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -12.177 0.913 -1.836 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -14.377 2.194 -0.206 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -12.918 3.078 -0.605 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -12.290 2.450 -3.139 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -13.607 2.853 -4.245 1.00 0.00 H new ATOM 351 N ALA A 22 -14.414 -2.059 -2.310 1.00 0.00 N ATOM 352 CA ALA A 22 -14.735 -2.684 -3.587 1.00 0.00 C ATOM 353 C ALA A 22 -15.789 -1.882 -4.343 1.00 0.00 C ATOM 354 O ALA A 22 -16.676 -1.278 -3.739 1.00 0.00 O ATOM 355 CB ALA A 22 -15.212 -4.112 -3.368 1.00 0.00 C ATOM 0 H ALA A 22 -14.574 -2.654 -1.497 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.829 -2.703 -4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.449 -4.568 -4.329 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.427 -4.687 -2.877 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -16.103 -4.106 -2.740 1.00 0.00 H new ATOM 361 N SER A 23 -15.686 -1.879 -5.668 1.00 0.00 N ATOM 362 CA SER A 23 -16.630 -1.151 -6.507 1.00 0.00 C ATOM 363 C SER A 23 -16.811 -1.846 -7.853 1.00 0.00 C ATOM 364 O SER A 23 -17.958 -1.892 -8.344 1.00 0.00 O ATOM 365 CB SER A 23 -16.149 0.285 -6.723 1.00 0.00 C ATOM 366 OG SER A 23 -14.747 0.329 -6.930 1.00 0.00 O ATOM 367 OXT SER A 23 -15.804 -2.338 -8.404 1.00 0.00 O ATOM 0 H SER A 23 -14.958 -2.373 -6.184 1.00 0.00 H new ATOM 0 HA SER A 23 -17.593 -1.132 -5.996 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.660 0.717 -7.583 1.00 0.00 H new ATOM 0 HB3 SER A 23 -16.411 0.893 -5.857 1.00 0.00 H new ATOM 0 HG SER A 23 -14.466 1.258 -7.067 1.00 0.00 H new TER 373 SER A 23