USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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+ -135:sc= 0.266 (180deg=0.0126) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.111 X(o=0.11,f=-0.012) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 1.17 K(o=1.2,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0.494 X(o=0.49,f=-0.0032) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= -0.0132 (180deg=-0.0862) USER MOD Single : A 22 GLN : amide:sc= 1.15 K(o=1.2,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.395 9.871 0.937 1.00 10.00 N ATOM 2 CA PHE A 1 0.066 8.470 0.941 1.00 10.00 C ATOM 3 C PHE A 1 -0.730 7.633 1.942 1.00 10.00 C ATOM 4 O PHE A 1 -1.233 8.159 2.932 1.00 10.00 O ATOM 5 CB PHE A 1 1.572 8.383 1.236 1.00 10.00 C ATOM 6 CG PHE A 1 2.027 9.095 2.501 1.00 10.00 C ATOM 7 CD1 PHE A 1 1.772 8.537 3.769 1.00 10.00 C ATOM 8 CD2 PHE A 1 2.729 10.312 2.408 1.00 10.00 C ATOM 9 CE1 PHE A 1 2.211 9.192 4.933 1.00 10.00 C ATOM 10 CE2 PHE A 1 3.176 10.962 3.571 1.00 10.00 C ATOM 11 CZ PHE A 1 2.918 10.402 4.834 1.00 10.00 C ATOM 0 H1 PHE A 1 -0.494 10.201 -0.044 1.00 10.00 H new ATOM 0 H2 PHE A 1 -1.314 9.935 1.419 1.00 10.00 H new ATOM 0 H3 PHE A 1 0.298 10.466 1.434 1.00 10.00 H new ATOM 0 HA PHE A 1 -0.107 8.062 -0.055 1.00 10.00 H new ATOM 0 HB2 PHE A 1 1.851 7.332 1.309 1.00 10.00 H new ATOM 0 HB3 PHE A 1 2.117 8.799 0.388 1.00 10.00 H new ATOM 0 HD1 PHE A 1 1.237 7.602 3.847 1.00 10.00 H new ATOM 0 HD2 PHE A 1 2.925 10.748 1.439 1.00 10.00 H new ATOM 0 HE1 PHE A 1 2.005 8.765 5.903 1.00 10.00 H new ATOM 0 HE2 PHE A 1 3.718 11.893 3.494 1.00 10.00 H new ATOM 0 HZ PHE A 1 3.263 10.901 5.727 1.00 10.00 H new ATOM 23 N VAL A 2 -0.814 6.322 1.706 1.00 10.00 N ATOM 24 CA VAL A 2 -1.347 5.390 2.687 1.00 10.00 C ATOM 25 C VAL A 2 -0.210 5.107 3.678 1.00 10.00 C ATOM 26 O VAL A 2 0.868 4.699 3.243 1.00 10.00 O ATOM 27 CB VAL A 2 -1.826 4.101 1.995 1.00 10.00 C ATOM 28 CG1 VAL A 2 -2.477 3.157 3.015 1.00 10.00 C ATOM 29 CG2 VAL A 2 -2.848 4.410 0.892 1.00 10.00 C ATOM 0 H VAL A 2 -0.515 5.884 0.834 1.00 10.00 H new ATOM 0 HA VAL A 2 -2.212 5.804 3.206 1.00 10.00 H new ATOM 0 HB VAL A 2 -0.952 3.625 1.551 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -2.810 2.250 2.510 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -1.751 2.897 3.786 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -3.333 3.652 3.475 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -3.168 3.480 0.421 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -3.712 4.913 1.327 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -2.391 5.057 0.143 1.00 10.00 H new ATOM 39 N PRO A 3 -0.385 5.321 4.990 1.00 10.00 N ATOM 40 CA PRO A 3 0.698 5.186 5.954 1.00 10.00 C ATOM 41 C PRO A 3 0.946 3.710 6.309 1.00 10.00 C ATOM 42 O PRO A 3 1.008 3.366 7.485 1.00 10.00 O ATOM 43 CB PRO A 3 0.243 6.025 7.155 1.00 10.00 C ATOM 44 CG PRO A 3 -1.276 5.847 7.128 1.00 10.00 C ATOM 45 CD PRO A 3 -1.584 5.839 5.631 1.00 10.00 C ATOM 0 HA PRO A 3 1.657 5.535 5.570 1.00 10.00 H new ATOM 0 HB2 PRO A 3 0.677 5.666 8.088 1.00 10.00 H new ATOM 0 HB3 PRO A 3 0.531 7.071 7.051 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -1.584 4.919 7.610 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -1.789 6.659 7.643 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -2.448 5.212 5.412 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -1.818 6.842 5.273 1.00 10.00 H new ATOM 53 N ILE A 4 1.133 2.841 5.308 1.00 10.00 N ATOM 54 CA ILE A 4 1.164 1.385 5.472 1.00 10.00 C ATOM 55 C ILE A 4 2.078 0.935 6.611 1.00 10.00 C ATOM 56 O ILE A 4 1.653 0.226 7.520 1.00 10.00 O ATOM 57 CB ILE A 4 1.500 0.652 4.151 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.246 1.461 3.070 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.202 0.131 3.521 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.630 1.987 3.454 1.00 10.00 C ATOM 0 H ILE A 4 1.270 3.138 4.342 1.00 10.00 H new ATOM 0 HA ILE A 4 0.151 1.097 5.753 1.00 10.00 H new ATOM 0 HB ILE A 4 2.191 -0.133 4.458 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.352 0.834 2.185 1.00 10.00 H new ATOM 0 HG13 ILE A 4 1.623 2.310 2.787 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.432 -0.387 2.590 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -0.285 -0.560 4.209 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.465 0.969 3.316 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.055 2.539 2.616 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.542 2.648 4.316 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.281 1.149 3.704 1.00 10.00 H new ATOM 72 N PHE A 5 3.327 1.385 6.556 1.00 10.00 N ATOM 73 CA PHE A 5 4.301 1.268 7.629 1.00 10.00 C ATOM 74 C PHE A 5 4.783 2.683 7.939 1.00 10.00 C ATOM 75 O PHE A 5 5.972 2.900 8.156 1.00 10.00 O ATOM 76 CB PHE A 5 5.464 0.362 7.192 1.00 10.00 C ATOM 77 CG PHE A 5 5.063 -0.938 6.516 1.00 10.00 C ATOM 78 CD1 PHE A 5 4.082 -1.769 7.089 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.655 -1.304 5.292 1.00 10.00 C ATOM 80 CE1 PHE A 5 3.657 -2.927 6.415 1.00 10.00 C ATOM 81 CE2 PHE A 5 5.233 -2.465 4.620 1.00 10.00 C ATOM 82 CZ PHE A 5 4.228 -3.273 5.179 1.00 10.00 C ATOM 0 H PHE A 5 3.700 1.858 5.733 1.00 10.00 H new ATOM 0 HA PHE A 5 3.864 0.814 8.519 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.103 0.924 6.510 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.066 0.124 8.069 1.00 10.00 H new ATOM 0 HD1 PHE A 5 3.655 -1.516 8.048 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.436 -0.691 4.868 1.00 10.00 H new ATOM 0 HE1 PHE A 5 2.890 -3.552 6.848 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.681 -2.736 3.675 1.00 10.00 H new ATOM 0 HZ PHE A 5 3.895 -4.159 4.659 1.00 10.00 H new ATOM 92 N THR A 6 3.863 3.651 7.862 1.00 10.00 N ATOM 93 CA THR A 6 4.188 5.071 7.914 1.00 10.00 C ATOM 94 C THR A 6 5.130 5.398 6.750 1.00 10.00 C ATOM 95 O THR A 6 6.315 5.645 6.953 1.00 10.00 O ATOM 96 CB THR A 6 4.750 5.455 9.294 1.00 10.00 C ATOM 97 OG1 THR A 6 3.890 4.945 10.294 1.00 10.00 O ATOM 98 CG2 THR A 6 4.827 6.977 9.464 1.00 10.00 C ATOM 0 H THR A 6 2.865 3.464 7.761 1.00 10.00 H new ATOM 0 HA THR A 6 3.290 5.677 7.793 1.00 10.00 H new ATOM 0 HB THR A 6 5.754 5.039 9.380 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.240 5.182 11.178 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.228 7.213 10.450 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.478 7.396 8.697 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.829 7.405 9.366 1.00 10.00 H new ATOM 106 N TYR A 7 4.569 5.372 5.533 1.00 10.00 N ATOM 107 CA TYR A 7 5.190 5.539 4.219 1.00 10.00 C ATOM 108 C TYR A 7 6.625 6.063 4.233 1.00 10.00 C ATOM 109 O TYR A 7 7.530 5.384 3.758 1.00 10.00 O ATOM 110 CB TYR A 7 4.296 6.442 3.362 1.00 10.00 C ATOM 111 CG TYR A 7 4.864 6.762 1.994 1.00 10.00 C ATOM 112 CD1 TYR A 7 4.929 5.760 1.010 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.422 8.029 1.741 1.00 10.00 C ATOM 114 CE1 TYR A 7 5.550 6.025 -0.223 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.039 8.295 0.507 1.00 10.00 C ATOM 116 CZ TYR A 7 6.104 7.292 -0.475 1.00 10.00 C ATOM 117 OH TYR A 7 6.710 7.538 -1.670 1.00 10.00 O ATOM 0 H TYR A 7 3.565 5.217 5.439 1.00 10.00 H new ATOM 0 HA TYR A 7 5.274 4.539 3.793 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.326 5.960 3.237 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.122 7.375 3.898 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.502 4.787 1.201 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.376 8.799 2.497 1.00 10.00 H new ATOM 0 HE1 TYR A 7 5.601 5.254 -0.978 1.00 10.00 H new ATOM 0 HE2 TYR A 7 6.463 9.269 0.313 1.00 10.00 H new ATOM 0 HH TYR A 7 7.039 8.461 -1.686 1.00 10.00 H new ATOM 127 N GLY A 8 6.813 7.277 4.751 1.00 10.00 N ATOM 128 CA GLY A 8 8.107 7.941 4.846 1.00 10.00 C ATOM 129 C GLY A 8 9.220 6.988 5.292 1.00 10.00 C ATOM 130 O GLY A 8 10.287 6.949 4.686 1.00 10.00 O ATOM 0 H GLY A 8 6.048 7.838 5.125 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.365 8.369 3.877 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.037 8.769 5.551 1.00 10.00 H new ATOM 134 N GLU A 9 8.963 6.192 6.330 1.00 10.00 N ATOM 135 CA GLU A 9 9.917 5.230 6.855 1.00 10.00 C ATOM 136 C GLU A 9 10.261 4.165 5.810 1.00 10.00 C ATOM 137 O GLU A 9 11.432 3.839 5.629 1.00 10.00 O ATOM 138 CB GLU A 9 9.371 4.598 8.143 1.00 10.00 C ATOM 139 CG GLU A 9 8.993 5.644 9.205 1.00 10.00 C ATOM 140 CD GLU A 9 10.139 6.606 9.505 1.00 10.00 C ATOM 141 OE1 GLU A 9 11.096 6.158 10.172 1.00 10.00 O ATOM 142 OE2 GLU A 9 10.045 7.765 9.045 1.00 10.00 O ATOM 0 H GLU A 9 8.075 6.201 6.832 1.00 10.00 H new ATOM 0 HA GLU A 9 10.843 5.753 7.096 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.494 3.996 7.904 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.119 3.921 8.556 1.00 10.00 H new ATOM 0 HG2 GLU A 9 8.127 6.210 8.862 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.698 5.136 10.123 1.00 10.00 H new ATOM 149 N LEU A 10 9.258 3.631 5.106 1.00 10.00 N ATOM 150 CA LEU A 10 9.484 2.651 4.050 1.00 10.00 C ATOM 151 C LEU A 10 10.292 3.294 2.922 1.00 10.00 C ATOM 152 O LEU A 10 11.248 2.712 2.416 1.00 10.00 O ATOM 153 CB LEU A 10 8.143 2.095 3.543 1.00 10.00 C ATOM 154 CG LEU A 10 8.288 1.083 2.392 1.00 10.00 C ATOM 155 CD1 LEU A 10 9.066 -0.170 2.816 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.899 0.683 1.883 1.00 10.00 C ATOM 0 H LEU A 10 8.276 3.866 5.253 1.00 10.00 H new ATOM 0 HA LEU A 10 10.057 1.812 4.444 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.621 1.617 4.372 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.519 2.924 3.210 1.00 10.00 H new ATOM 0 HG LEU A 10 8.856 1.566 1.597 1.00 10.00 H new ATOM 0 HD11 LEU A 10 9.142 -0.854 1.971 1.00 10.00 H new ATOM 0 HD12 LEU A 10 10.066 0.116 3.143 1.00 10.00 H new ATOM 0 HD13 LEU A 10 8.543 -0.663 3.636 1.00 10.00 H new ATOM 0 HD21 LEU A 10 7.003 -0.033 1.068 1.00 10.00 H new ATOM 0 HD22 LEU A 10 6.331 0.229 2.695 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.374 1.568 1.523 1.00 10.00 H new ATOM 168 N GLN A 11 9.911 4.509 2.526 1.00 10.00 N ATOM 169 CA GLN A 11 10.591 5.248 1.477 1.00 10.00 C ATOM 170 C GLN A 11 12.057 5.478 1.865 1.00 10.00 C ATOM 171 O GLN A 11 12.950 5.316 1.038 1.00 10.00 O ATOM 172 CB GLN A 11 9.809 6.539 1.190 1.00 10.00 C ATOM 173 CG GLN A 11 10.177 7.202 -0.145 1.00 10.00 C ATOM 174 CD GLN A 11 11.256 8.270 -0.004 1.00 10.00 C ATOM 175 OE1 GLN A 11 10.950 9.453 0.087 1.00 10.00 O ATOM 176 NE2 GLN A 11 12.524 7.877 0.008 1.00 10.00 N ATOM 0 H GLN A 11 9.117 5.005 2.930 1.00 10.00 H new ATOM 0 HA GLN A 11 10.616 4.680 0.547 1.00 10.00 H new ATOM 0 HB2 GLN A 11 8.742 6.315 1.192 1.00 10.00 H new ATOM 0 HB3 GLN A 11 9.987 7.248 1.998 1.00 10.00 H new ATOM 0 HG2 GLN A 11 10.520 6.437 -0.842 1.00 10.00 H new ATOM 0 HG3 GLN A 11 9.284 7.651 -0.579 1.00 10.00 H new ATOM 0 HE21 GLN A 11 12.751 6.886 -0.069 1.00 10.00 H new ATOM 0 HE22 GLN A 11 13.271 8.566 0.095 1.00 10.00 H new ATOM 185 N ARG A 12 12.322 5.840 3.120 1.00 10.00 N ATOM 186 CA ARG A 12 13.681 5.998 3.619 1.00 10.00 C ATOM 187 C ARG A 12 14.423 4.663 3.616 1.00 10.00 C ATOM 188 O ARG A 12 15.552 4.595 3.132 1.00 10.00 O ATOM 189 CB ARG A 12 13.654 6.632 5.009 1.00 10.00 C ATOM 190 CG ARG A 12 13.323 8.118 4.860 1.00 10.00 C ATOM 191 CD ARG A 12 12.963 8.746 6.213 1.00 10.00 C ATOM 192 NE ARG A 12 14.012 8.531 7.221 1.00 10.00 N ATOM 193 CZ ARG A 12 15.166 9.210 7.300 1.00 10.00 C ATOM 194 NH1 ARG A 12 15.461 10.153 6.400 1.00 10.00 N ATOM 195 NH2 ARG A 12 16.022 8.938 8.290 1.00 10.00 N ATOM 0 H ARG A 12 11.600 6.031 3.815 1.00 10.00 H new ATOM 0 HA ARG A 12 14.228 6.666 2.954 1.00 10.00 H new ATOM 0 HB2 ARG A 12 12.910 6.139 5.635 1.00 10.00 H new ATOM 0 HB3 ARG A 12 14.618 6.507 5.501 1.00 10.00 H new ATOM 0 HG2 ARG A 12 14.176 8.642 4.429 1.00 10.00 H new ATOM 0 HG3 ARG A 12 12.491 8.240 4.167 1.00 10.00 H new ATOM 0 HD2 ARG A 12 12.800 9.816 6.083 1.00 10.00 H new ATOM 0 HD3 ARG A 12 12.025 8.321 6.571 1.00 10.00 H new ATOM 0 HE ARG A 12 13.848 7.805 7.918 1.00 10.00 H new ATOM 0 HH11 ARG A 12 14.806 10.361 5.646 1.00 10.00 H new ATOM 0 HH12 ARG A 12 16.341 10.665 6.467 1.00 10.00 H new ATOM 0 HH21 ARG A 12 15.795 8.219 8.977 1.00 10.00 H new ATOM 0 HH22 ARG A 12 16.902 9.449 8.358 1.00 10.00 H new ATOM 209 N MET A 13 13.793 3.602 4.128 1.00 10.00 N ATOM 210 CA MET A 13 14.345 2.255 4.089 1.00 10.00 C ATOM 211 C MET A 13 14.766 1.906 2.660 1.00 10.00 C ATOM 212 O MET A 13 15.873 1.419 2.453 1.00 10.00 O ATOM 213 CB MET A 13 13.341 1.258 4.689 1.00 10.00 C ATOM 214 CG MET A 13 13.835 -0.196 4.653 1.00 10.00 C ATOM 215 SD MET A 13 13.590 -1.068 3.081 1.00 10.00 S ATOM 216 CE MET A 13 14.358 -2.653 3.476 1.00 10.00 C ATOM 0 H MET A 13 12.882 3.659 4.582 1.00 10.00 H new ATOM 0 HA MET A 13 15.244 2.198 4.703 1.00 10.00 H new ATOM 0 HB2 MET A 13 13.133 1.539 5.722 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.400 1.328 4.144 1.00 10.00 H new ATOM 0 HG2 MET A 13 14.899 -0.206 4.891 1.00 10.00 H new ATOM 0 HG3 MET A 13 13.327 -0.753 5.440 1.00 10.00 H new ATOM 0 HE1 MET A 13 14.294 -3.314 2.611 1.00 10.00 H new ATOM 0 HE2 MET A 13 15.405 -2.495 3.736 1.00 10.00 H new ATOM 0 HE3 MET A 13 13.839 -3.108 4.320 1.00 10.00 H new ATOM 226 N GLN A 14 13.914 2.195 1.671 1.00 10.00 N ATOM 227 CA GLN A 14 14.259 2.018 0.269 1.00 10.00 C ATOM 228 C GLN A 14 15.561 2.749 -0.066 1.00 10.00 C ATOM 229 O GLN A 14 16.435 2.153 -0.693 1.00 10.00 O ATOM 230 CB GLN A 14 13.098 2.470 -0.629 1.00 10.00 C ATOM 231 CG GLN A 14 13.374 2.240 -2.121 1.00 10.00 C ATOM 232 CD GLN A 14 12.313 2.918 -2.982 1.00 10.00 C ATOM 233 OE1 GLN A 14 11.497 2.254 -3.611 1.00 10.00 O ATOM 234 NE2 GLN A 14 12.317 4.248 -3.021 1.00 10.00 N ATOM 0 H GLN A 14 12.973 2.556 1.825 1.00 10.00 H new ATOM 0 HA GLN A 14 14.428 0.958 0.079 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.194 1.932 -0.344 1.00 10.00 H new ATOM 0 HB3 GLN A 14 12.905 3.529 -0.459 1.00 10.00 H new ATOM 0 HG2 GLN A 14 14.359 2.630 -2.377 1.00 10.00 H new ATOM 0 HG3 GLN A 14 13.390 1.171 -2.331 1.00 10.00 H new ATOM 0 HE21 GLN A 14 13.010 4.772 -2.486 1.00 10.00 H new ATOM 0 HE22 GLN A 14 11.627 4.744 -3.586 1.00 10.00 H new ATOM 243 N GLU A 15 15.720 4.018 0.336 1.00 10.00 N ATOM 244 CA GLU A 15 16.962 4.725 0.034 1.00 10.00 C ATOM 245 C GLU A 15 18.153 4.049 0.714 1.00 10.00 C ATOM 246 O GLU A 15 19.181 3.830 0.078 1.00 10.00 O ATOM 247 CB GLU A 15 16.894 6.213 0.403 1.00 10.00 C ATOM 248 CG GLU A 15 15.646 6.929 -0.126 1.00 10.00 C ATOM 249 CD GLU A 15 15.253 6.511 -1.543 1.00 10.00 C ATOM 250 OE1 GLU A 15 16.042 6.820 -2.461 1.00 10.00 O ATOM 251 OE2 GLU A 15 14.177 5.884 -1.683 1.00 10.00 O ATOM 0 H GLU A 15 15.026 4.557 0.854 1.00 10.00 H new ATOM 0 HA GLU A 15 17.102 4.672 -1.046 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.923 6.310 1.488 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.780 6.714 0.014 1.00 10.00 H new ATOM 0 HG2 GLU A 15 14.811 6.731 0.547 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.820 8.005 -0.109 1.00 10.00 H new ATOM 258 N LYS A 16 18.023 3.711 2.000 1.00 10.00 N ATOM 259 CA LYS A 16 19.079 3.024 2.737 1.00 10.00 C ATOM 260 C LYS A 16 19.468 1.720 2.033 1.00 10.00 C ATOM 261 O LYS A 16 20.650 1.425 1.874 1.00 10.00 O ATOM 262 CB LYS A 16 18.640 2.760 4.185 1.00 10.00 C ATOM 263 CG LYS A 16 18.385 4.036 5.003 1.00 10.00 C ATOM 264 CD LYS A 16 19.672 4.828 5.270 1.00 10.00 C ATOM 265 CE LYS A 16 19.390 5.993 6.225 1.00 10.00 C ATOM 266 NZ LYS A 16 20.612 6.770 6.494 1.00 10.00 N ATOM 0 H LYS A 16 17.188 3.905 2.553 1.00 10.00 H new ATOM 0 HA LYS A 16 19.959 3.667 2.762 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.730 2.160 4.174 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.407 2.168 4.684 1.00 10.00 H new ATOM 0 HG2 LYS A 16 17.676 4.670 4.471 1.00 10.00 H new ATOM 0 HG3 LYS A 16 17.923 3.769 5.953 1.00 10.00 H new ATOM 0 HD2 LYS A 16 20.429 4.172 5.700 1.00 10.00 H new ATOM 0 HD3 LYS A 16 20.075 5.208 4.331 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.630 6.644 5.794 1.00 10.00 H new ATOM 0 HE3 LYS A 16 18.987 5.609 7.162 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.390 7.552 7.143 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 21.328 6.152 6.927 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 20.982 7.155 5.602 1.00 10.00 H new ATOM 280 N GLU A 17 18.473 0.947 1.592 1.00 10.00 N ATOM 281 CA GLU A 17 18.689 -0.276 0.839 1.00 10.00 C ATOM 282 C GLU A 17 19.470 0.060 -0.436 1.00 10.00 C ATOM 283 O GLU A 17 20.554 -0.475 -0.657 1.00 10.00 O ATOM 284 CB GLU A 17 17.330 -0.953 0.587 1.00 10.00 C ATOM 285 CG GLU A 17 17.439 -2.398 0.081 1.00 10.00 C ATOM 286 CD GLU A 17 17.730 -2.482 -1.414 1.00 10.00 C ATOM 287 OE1 GLU A 17 16.790 -2.209 -2.191 1.00 10.00 O ATOM 288 OE2 GLU A 17 18.881 -2.825 -1.756 1.00 10.00 O ATOM 0 H GLU A 17 17.489 1.160 1.752 1.00 10.00 H new ATOM 0 HA GLU A 17 19.293 -0.995 1.391 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.754 -0.945 1.512 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.772 -0.365 -0.141 1.00 10.00 H new ATOM 0 HG2 GLU A 17 18.229 -2.911 0.629 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.509 -2.924 0.295 1.00 10.00 H new ATOM 295 N ARG A 18 18.949 0.982 -1.247 1.00 10.00 N ATOM 296 CA ARG A 18 19.574 1.404 -2.496 1.00 10.00 C ATOM 297 C ARG A 18 21.023 1.848 -2.284 1.00 10.00 C ATOM 298 O ARG A 18 21.886 1.564 -3.113 1.00 10.00 O ATOM 299 CB ARG A 18 18.724 2.510 -3.145 1.00 10.00 C ATOM 300 CG ARG A 18 19.041 2.759 -4.630 1.00 10.00 C ATOM 301 CD ARG A 18 18.232 1.873 -5.590 1.00 10.00 C ATOM 302 NE ARG A 18 18.561 0.448 -5.445 1.00 10.00 N ATOM 303 CZ ARG A 18 17.891 -0.462 -4.725 1.00 10.00 C ATOM 304 NH1 ARG A 18 16.748 -0.171 -4.096 1.00 10.00 N ATOM 305 NH2 ARG A 18 18.420 -1.679 -4.591 1.00 10.00 N ATOM 0 H ARG A 18 18.070 1.461 -1.050 1.00 10.00 H new ATOM 0 HA ARG A 18 19.614 0.552 -3.174 1.00 10.00 H new ATOM 0 HB2 ARG A 18 17.671 2.247 -3.049 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.872 3.438 -2.593 1.00 10.00 H new ATOM 0 HG2 ARG A 18 18.846 3.806 -4.864 1.00 10.00 H new ATOM 0 HG3 ARG A 18 20.104 2.587 -4.799 1.00 10.00 H new ATOM 0 HD2 ARG A 18 17.168 2.018 -5.405 1.00 10.00 H new ATOM 0 HD3 ARG A 18 18.423 2.185 -6.617 1.00 10.00 H new ATOM 0 HE ARG A 18 19.386 0.117 -5.945 1.00 10.00 H new ATOM 0 HH11 ARG A 18 16.358 0.770 -4.155 1.00 10.00 H new ATOM 0 HH12 ARG A 18 16.265 -0.890 -3.557 1.00 10.00 H new ATOM 0 HH21 ARG A 18 19.314 -1.898 -5.031 1.00 10.00 H new ATOM 0 HH22 ARG A 18 17.931 -2.391 -4.048 1.00 10.00 H new ATOM 319 N ASN A 19 21.301 2.522 -1.164 1.00 10.00 N ATOM 320 CA ASN A 19 22.641 2.974 -0.805 1.00 10.00 C ATOM 321 C ASN A 19 23.654 1.827 -0.868 1.00 10.00 C ATOM 322 O ASN A 19 24.809 2.069 -1.221 1.00 10.00 O ATOM 323 CB ASN A 19 22.633 3.616 0.591 1.00 10.00 C ATOM 324 CG ASN A 19 23.771 4.611 0.830 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.547 5.667 1.413 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.998 4.318 0.407 1.00 10.00 N ATOM 0 H ASN A 19 20.591 2.770 -0.475 1.00 10.00 H new ATOM 0 HA ASN A 19 22.948 3.725 -1.533 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.682 4.127 0.738 1.00 10.00 H new ATOM 0 HB3 ASN A 19 22.691 2.828 1.342 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.763 4.974 0.566 1.00 10.00 H new ATOM 0 HD22 ASN A 19 25.174 3.437 -0.077 1.00 10.00 H new ATOM 333 N LYS A 20 23.250 0.601 -0.513 1.00 10.00 N ATOM 334 CA LYS A 20 24.103 -0.577 -0.632 1.00 10.00 C ATOM 335 C LYS A 20 23.815 -1.321 -1.940 1.00 10.00 C ATOM 336 O LYS A 20 24.729 -1.566 -2.726 1.00 10.00 O ATOM 337 CB LYS A 20 24.024 -1.467 0.622 1.00 10.00 C ATOM 338 CG LYS A 20 22.608 -1.805 1.114 1.00 10.00 C ATOM 339 CD LYS A 20 22.622 -2.662 2.390 1.00 10.00 C ATOM 340 CE LYS A 20 23.306 -4.025 2.223 1.00 10.00 C ATOM 341 NZ LYS A 20 22.740 -4.798 1.103 1.00 10.00 N ATOM 0 H LYS A 20 22.323 0.403 -0.136 1.00 10.00 H new ATOM 0 HA LYS A 20 25.143 -0.254 -0.685 1.00 10.00 H new ATOM 0 HB2 LYS A 20 24.549 -2.400 0.416 1.00 10.00 H new ATOM 0 HB3 LYS A 20 24.561 -0.971 1.431 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.062 -0.881 1.306 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.070 -2.336 0.329 1.00 10.00 H new ATOM 0 HD2 LYS A 20 23.128 -2.108 3.181 1.00 10.00 H new ATOM 0 HD3 LYS A 20 21.595 -2.821 2.719 1.00 10.00 H new ATOM 0 HE2 LYS A 20 24.373 -3.876 2.057 1.00 10.00 H new ATOM 0 HE3 LYS A 20 23.203 -4.597 3.145 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 23.160 -5.749 1.090 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 21.710 -4.876 1.221 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 22.950 -4.315 0.206 1.00 10.00 H new ATOM 355 N GLY A 21 22.552 -1.663 -2.206 1.00 10.00 N ATOM 356 CA GLY A 21 22.146 -2.388 -3.402 1.00 10.00 C ATOM 357 C GLY A 21 22.071 -1.460 -4.613 1.00 10.00 C ATOM 358 O GLY A 21 21.030 -1.365 -5.261 1.00 10.00 O ATOM 0 H GLY A 21 21.775 -1.439 -1.585 1.00 10.00 H new ATOM 0 HA2 GLY A 21 22.854 -3.192 -3.601 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.174 -2.853 -3.236 1.00 10.00 H new ATOM 362 N GLN A 22 23.176 -0.783 -4.920 1.00 10.00 N ATOM 363 CA GLN A 22 23.244 0.194 -5.997 1.00 10.00 C ATOM 364 C GLN A 22 23.025 -0.484 -7.352 1.00 10.00 C ATOM 365 O GLN A 22 23.612 -1.572 -7.550 1.00 10.00 O ATOM 366 CB GLN A 22 24.593 0.923 -5.947 1.00 10.00 C ATOM 367 CG GLN A 22 24.760 1.704 -4.637 1.00 10.00 C ATOM 368 CD GLN A 22 26.111 2.409 -4.546 1.00 10.00 C ATOM 369 OE1 GLN A 22 26.757 2.677 -5.554 1.00 10.00 O ATOM 370 NE2 GLN A 22 26.554 2.717 -3.332 1.00 10.00 N ATOM 371 OXT GLN A 22 22.286 0.104 -8.171 1.00 10.00 O ATOM 0 H GLN A 22 24.057 -0.901 -4.420 1.00 10.00 H new ATOM 0 HA GLN A 22 22.450 0.930 -5.867 1.00 10.00 H new ATOM 0 HB2 GLN A 22 25.403 0.200 -6.047 1.00 10.00 H new ATOM 0 HB3 GLN A 22 24.670 1.607 -6.792 1.00 10.00 H new ATOM 0 HG2 GLN A 22 23.962 2.442 -4.553 1.00 10.00 H new ATOM 0 HG3 GLN A 22 24.652 1.021 -3.794 1.00 10.00 H new ATOM 0 HE21 GLN A 22 25.996 2.482 -2.511 1.00 10.00 H new ATOM 0 HE22 GLN A 22 27.452 3.188 -3.221 1.00 10.00 H new TER 380 GLN A 22