USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 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+ 165:sc= 0 (180deg=-0.141) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.457 X(o=-0.46,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 13 MET CE :methyl 135:sc= -0.0106 (180deg=-0.811) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.171 1.851 -7.022 1.00 0.00 N ATOM 2 CA GLU A 1 11.814 0.863 -5.970 1.00 0.00 C ATOM 3 C GLU A 1 12.747 0.975 -4.769 1.00 0.00 C ATOM 4 O GLU A 1 13.652 0.160 -4.594 1.00 0.00 O ATOM 5 CB GLU A 1 11.894 -0.541 -6.573 1.00 0.00 C ATOM 6 CG GLU A 1 13.258 -0.876 -7.155 1.00 0.00 C ATOM 7 CD GLU A 1 13.737 -2.259 -6.761 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.383 -2.717 -5.654 1.00 0.00 O ATOM 9 OE2 GLU A 1 14.466 -2.885 -7.559 1.00 0.00 O ATOM 0 H1 GLU A 1 11.701 1.594 -7.914 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.860 2.799 -6.728 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.202 1.852 -7.162 1.00 0.00 H new ATOM 0 HA GLU A 1 10.802 1.064 -5.618 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.647 -1.273 -5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.141 -0.635 -7.356 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.212 -0.808 -8.242 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.984 -0.135 -6.820 1.00 0.00 H new ATOM 18 N THR A 2 12.520 1.991 -3.943 1.00 0.00 N ATOM 19 CA THR A 2 13.339 2.211 -2.757 1.00 0.00 C ATOM 20 C THR A 2 12.614 1.736 -1.500 1.00 0.00 C ATOM 21 O THR A 2 11.397 1.556 -1.507 1.00 0.00 O ATOM 22 CB THR A 2 13.696 3.693 -2.626 1.00 0.00 C ATOM 23 OG1 THR A 2 12.585 4.437 -2.158 1.00 0.00 O ATOM 24 CG2 THR A 2 14.151 4.316 -3.928 1.00 0.00 C ATOM 0 H THR A 2 11.775 2.675 -4.073 1.00 0.00 H new ATOM 0 HA THR A 2 14.256 1.632 -2.866 1.00 0.00 H new ATOM 0 HB THR A 2 14.523 3.730 -1.916 1.00 0.00 H new ATOM 0 HG1 THR A 2 12.834 5.382 -2.079 1.00 0.00 H new ATOM 0 HG21 THR A 2 14.388 5.367 -3.765 1.00 0.00 H new ATOM 0 HG22 THR A 2 15.038 3.796 -4.290 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.355 4.234 -4.668 1.00 0.00 H new ATOM 32 N PRO A 3 13.356 1.526 -0.398 1.00 0.00 N ATOM 33 CA PRO A 3 12.776 1.070 0.869 1.00 0.00 C ATOM 34 C PRO A 3 11.583 1.919 1.298 1.00 0.00 C ATOM 35 O PRO A 3 10.577 1.396 1.778 1.00 0.00 O ATOM 36 CB PRO A 3 13.928 1.225 1.863 1.00 0.00 C ATOM 37 CG PRO A 3 15.160 1.114 1.034 1.00 0.00 C ATOM 38 CD PRO A 3 14.816 1.717 -0.301 1.00 0.00 C ATOM 0 HA PRO A 3 12.391 0.053 0.799 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.881 2.185 2.377 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.896 0.451 2.630 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.992 1.643 1.499 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.465 0.073 0.925 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.087 2.772 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.341 1.217 -1.115 1.00 0.00 H new ATOM 46 N ALA A 4 11.702 3.231 1.120 1.00 0.00 N ATOM 47 CA ALA A 4 10.633 4.151 1.487 1.00 0.00 C ATOM 48 C ALA A 4 9.375 3.880 0.669 1.00 0.00 C ATOM 49 O ALA A 4 8.294 3.678 1.223 1.00 0.00 O ATOM 50 CB ALA A 4 11.089 5.590 1.299 1.00 0.00 C ATOM 0 H ALA A 4 12.528 3.680 0.724 1.00 0.00 H new ATOM 0 HA ALA A 4 10.393 3.993 2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.281 6.267 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.957 5.782 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.357 5.753 0.255 1.00 0.00 H new ATOM 56 N GLN A 5 9.524 3.876 -0.651 1.00 0.00 N ATOM 57 CA GLN A 5 8.401 3.628 -1.547 1.00 0.00 C ATOM 58 C GLN A 5 7.803 2.248 -1.294 1.00 0.00 C ATOM 59 O GLN A 5 6.585 2.095 -1.202 1.00 0.00 O ATOM 60 CB GLN A 5 8.851 3.746 -3.006 1.00 0.00 C ATOM 61 CG GLN A 5 8.356 5.006 -3.696 1.00 0.00 C ATOM 62 CD GLN A 5 9.417 6.086 -3.768 1.00 0.00 C ATOM 63 OE1 GLN A 5 9.679 6.646 -4.832 1.00 0.00 O ATOM 64 NE2 GLN A 5 10.034 6.385 -2.631 1.00 0.00 N ATOM 0 H GLN A 5 10.412 4.042 -1.124 1.00 0.00 H new ATOM 0 HA GLN A 5 7.635 4.378 -1.351 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.940 3.725 -3.044 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.496 2.876 -3.558 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.026 4.758 -4.705 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.487 5.391 -3.162 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.785 5.895 -1.772 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.757 7.104 -2.617 1.00 0.00 H new ATOM 73 N ARG A 6 8.669 1.246 -1.180 1.00 0.00 N ATOM 74 CA ARG A 6 8.229 -0.122 -0.935 1.00 0.00 C ATOM 75 C ARG A 6 7.443 -0.214 0.368 1.00 0.00 C ATOM 76 O ARG A 6 6.266 -0.581 0.372 1.00 0.00 O ATOM 77 CB ARG A 6 9.434 -1.065 -0.886 1.00 0.00 C ATOM 78 CG ARG A 6 9.635 -1.865 -2.164 1.00 0.00 C ATOM 79 CD ARG A 6 9.480 -3.359 -1.923 1.00 0.00 C ATOM 80 NE ARG A 6 10.566 -4.128 -2.527 1.00 0.00 N ATOM 81 CZ ARG A 6 11.824 -4.101 -2.092 1.00 0.00 C ATOM 82 NH1 ARG A 6 12.158 -3.347 -1.052 1.00 0.00 N ATOM 83 NH2 ARG A 6 12.750 -4.831 -2.698 1.00 0.00 N ATOM 0 H ARG A 6 9.680 1.356 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 6 7.575 -0.421 -1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.333 -0.482 -0.687 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.311 -1.755 -0.051 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.913 -1.541 -2.914 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.627 -1.663 -2.568 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.452 -3.552 -0.851 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.527 -3.695 -2.332 1.00 0.00 H new ATOM 0 HE ARG A 6 10.347 -4.720 -3.328 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.449 -2.784 -0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.123 -3.330 -0.723 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.498 -5.413 -3.497 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.714 -4.811 -2.365 1.00 0.00 H new ATOM 97 N GLN A 7 8.100 0.126 1.475 1.00 0.00 N ATOM 98 CA GLN A 7 7.465 0.085 2.788 1.00 0.00 C ATOM 99 C GLN A 7 6.135 0.829 2.771 1.00 0.00 C ATOM 100 O GLN A 7 5.155 0.388 3.371 1.00 0.00 O ATOM 101 CB GLN A 7 8.390 0.691 3.845 1.00 0.00 C ATOM 102 CG GLN A 7 8.075 0.238 5.262 1.00 0.00 C ATOM 103 CD GLN A 7 8.339 1.318 6.292 1.00 0.00 C ATOM 104 OE1 GLN A 7 9.376 1.982 6.262 1.00 0.00 O ATOM 105 NE2 GLN A 7 7.400 1.500 7.213 1.00 0.00 N ATOM 0 H GLN A 7 9.073 0.433 1.488 1.00 0.00 H new ATOM 0 HA GLN A 7 7.274 -0.958 3.040 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.421 0.426 3.609 1.00 0.00 H new ATOM 0 HB3 GLN A 7 8.321 1.778 3.796 1.00 0.00 H new ATOM 0 HG2 GLN A 7 7.029 -0.065 5.319 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.675 -0.640 5.500 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.556 0.927 7.201 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.523 2.212 7.933 1.00 0.00 H new ATOM 114 N ALA A 8 6.108 1.957 2.069 1.00 0.00 N ATOM 115 CA ALA A 8 4.897 2.758 1.964 1.00 0.00 C ATOM 116 C ALA A 8 3.780 1.953 1.310 1.00 0.00 C ATOM 117 O ALA A 8 2.625 2.015 1.732 1.00 0.00 O ATOM 118 CB ALA A 8 5.169 4.029 1.174 1.00 0.00 C ATOM 0 H ALA A 8 6.910 2.335 1.566 1.00 0.00 H new ATOM 0 HA ALA A 8 4.578 3.036 2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.254 4.617 1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.938 4.613 1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.510 3.769 0.172 1.00 0.00 H new ATOM 124 N ARG A 9 4.139 1.190 0.283 1.00 0.00 N ATOM 125 CA ARG A 9 3.174 0.363 -0.427 1.00 0.00 C ATOM 126 C ARG A 9 2.605 -0.706 0.499 1.00 0.00 C ATOM 127 O ARG A 9 1.403 -0.974 0.489 1.00 0.00 O ATOM 128 CB ARG A 9 3.830 -0.292 -1.643 1.00 0.00 C ATOM 129 CG ARG A 9 3.829 0.589 -2.881 1.00 0.00 C ATOM 130 CD ARG A 9 3.712 -0.237 -4.152 1.00 0.00 C ATOM 131 NE ARG A 9 4.364 0.410 -5.288 1.00 0.00 N ATOM 132 CZ ARG A 9 3.914 1.521 -5.867 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.813 2.112 -5.420 1.00 0.00 N ATOM 134 NH2 ARG A 9 4.568 2.043 -6.896 1.00 0.00 N ATOM 0 H ARG A 9 5.092 1.128 -0.075 1.00 0.00 H new ATOM 0 HA ARG A 9 2.358 1.001 -0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.858 -0.554 -1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.310 -1.223 -1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.000 1.294 -2.826 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.746 1.177 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.158 -1.218 -3.989 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.659 -0.400 -4.383 1.00 0.00 H new ATOM 0 HE ARG A 9 5.214 -0.014 -5.659 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.307 1.715 -4.629 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.473 2.963 -5.868 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.415 1.593 -7.243 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.224 2.894 -7.340 1.00 0.00 H new ATOM 148 N LEU A 10 3.475 -1.308 1.305 1.00 0.00 N ATOM 149 CA LEU A 10 3.055 -2.340 2.243 1.00 0.00 C ATOM 150 C LEU A 10 2.042 -1.780 3.235 1.00 0.00 C ATOM 151 O LEU A 10 1.002 -2.390 3.489 1.00 0.00 O ATOM 152 CB LEU A 10 4.265 -2.904 2.993 1.00 0.00 C ATOM 153 CG LEU A 10 5.537 -3.070 2.157 1.00 0.00 C ATOM 154 CD1 LEU A 10 6.582 -3.857 2.931 1.00 0.00 C ATOM 155 CD2 LEU A 10 5.224 -3.754 0.834 1.00 0.00 C ATOM 0 H LEU A 10 4.473 -1.098 1.326 1.00 0.00 H new ATOM 0 HA LEU A 10 2.584 -3.145 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.487 -2.248 3.835 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.994 -3.875 3.408 1.00 0.00 H new ATOM 0 HG LEU A 10 5.939 -2.080 1.943 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.480 -3.966 2.323 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.829 -3.327 3.851 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.187 -4.843 3.175 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.141 -3.863 0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.797 -4.738 1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.510 -3.152 0.273 1.00 0.00 H new ATOM 167 N LEU A 11 2.350 -0.610 3.786 1.00 0.00 N ATOM 168 CA LEU A 11 1.466 0.042 4.742 1.00 0.00 C ATOM 169 C LEU A 11 0.099 0.298 4.120 1.00 0.00 C ATOM 170 O LEU A 11 -0.933 -0.019 4.712 1.00 0.00 O ATOM 171 CB LEU A 11 2.079 1.354 5.215 1.00 0.00 C ATOM 172 CG LEU A 11 1.637 1.816 6.604 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.120 1.891 6.688 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.192 0.893 7.679 1.00 0.00 C ATOM 0 H LEU A 11 3.207 -0.094 3.585 1.00 0.00 H new ATOM 0 HA LEU A 11 1.338 -0.619 5.599 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.164 1.251 5.212 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.831 2.133 4.494 1.00 0.00 H new ATOM 0 HG LEU A 11 2.037 2.816 6.775 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.173 2.222 7.684 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.251 2.599 5.947 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.304 0.906 6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.866 1.239 8.660 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.827 -0.120 7.512 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.281 0.898 7.636 1.00 0.00 H new ATOM 185 N ARG A 12 0.101 0.864 2.918 1.00 0.00 N ATOM 186 CA ARG A 12 -1.140 1.152 2.210 1.00 0.00 C ATOM 187 C ARG A 12 -1.815 -0.144 1.773 1.00 0.00 C ATOM 188 O ARG A 12 -3.041 -0.229 1.714 1.00 0.00 O ATOM 189 CB ARG A 12 -0.867 2.039 0.993 1.00 0.00 C ATOM 190 CG ARG A 12 -1.165 3.510 1.233 1.00 0.00 C ATOM 191 CD ARG A 12 -0.928 4.339 -0.019 1.00 0.00 C ATOM 192 NE ARG A 12 -2.060 4.279 -0.941 1.00 0.00 N ATOM 193 CZ ARG A 12 -2.203 3.353 -1.888 1.00 0.00 C ATOM 194 NH1 ARG A 12 -1.291 2.401 -2.044 1.00 0.00 N ATOM 195 NH2 ARG A 12 -3.265 3.378 -2.682 1.00 0.00 N ATOM 0 H ARG A 12 0.947 1.132 2.415 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.808 1.684 2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.178 1.931 0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.469 1.687 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.200 3.625 1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.536 3.882 2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.745 5.376 0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.030 3.983 -0.524 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.786 4.990 -0.854 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.472 2.374 -1.436 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.409 1.696 -2.772 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.971 4.105 -2.567 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.376 2.670 -3.408 1.00 0.00 H new ATOM 209 N MET A 13 -1.003 -1.155 1.474 1.00 0.00 N ATOM 210 CA MET A 13 -1.520 -2.451 1.051 1.00 0.00 C ATOM 211 C MET A 13 -2.442 -3.029 2.118 1.00 0.00 C ATOM 212 O MET A 13 -3.602 -3.341 1.848 1.00 0.00 O ATOM 213 CB MET A 13 -0.370 -3.420 0.773 1.00 0.00 C ATOM 214 CG MET A 13 -0.807 -4.700 0.078 1.00 0.00 C ATOM 215 SD MET A 13 0.562 -5.556 -0.724 1.00 0.00 S ATOM 216 CE MET A 13 1.605 -5.923 0.685 1.00 0.00 C ATOM 0 H MET A 13 0.015 -1.101 1.517 1.00 0.00 H new ATOM 0 HA MET A 13 -2.090 -2.310 0.133 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.376 -2.918 0.157 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.115 -3.675 1.715 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.269 -5.365 0.807 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.568 -4.464 -0.665 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.953 -6.954 0.621 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.462 -5.250 0.688 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.035 -5.789 1.604 1.00 0.00 H new ATOM 226 N SER A 14 -1.921 -3.159 3.334 1.00 0.00 N ATOM 227 CA SER A 14 -2.704 -3.686 4.443 1.00 0.00 C ATOM 228 C SER A 14 -3.869 -2.754 4.757 1.00 0.00 C ATOM 229 O SER A 14 -4.958 -3.202 5.116 1.00 0.00 O ATOM 230 CB SER A 14 -1.822 -3.862 5.682 1.00 0.00 C ATOM 231 OG SER A 14 -2.105 -5.083 6.341 1.00 0.00 O ATOM 0 H SER A 14 -0.962 -2.907 3.575 1.00 0.00 H new ATOM 0 HA SER A 14 -3.101 -4.660 4.155 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.772 -3.837 5.391 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.982 -3.030 6.367 1.00 0.00 H new ATOM 0 HG SER A 14 -1.527 -5.172 7.128 1.00 0.00 H new ATOM 237 N ALA A 15 -3.629 -1.455 4.610 1.00 0.00 N ATOM 238 CA ALA A 15 -4.655 -0.453 4.866 1.00 0.00 C ATOM 239 C ALA A 15 -5.834 -0.636 3.918 1.00 0.00 C ATOM 240 O ALA A 15 -6.965 -0.867 4.351 1.00 0.00 O ATOM 241 CB ALA A 15 -4.071 0.945 4.724 1.00 0.00 C ATOM 0 H ALA A 15 -2.731 -1.072 4.314 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.015 -0.580 5.887 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.847 1.685 4.918 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.259 1.075 5.440 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.687 1.078 3.712 1.00 0.00 H new ATOM 247 N TYR A 16 -5.560 -0.541 2.621 1.00 0.00 N ATOM 248 CA TYR A 16 -6.593 -0.705 1.608 1.00 0.00 C ATOM 249 C TYR A 16 -7.200 -2.102 1.686 1.00 0.00 C ATOM 250 O TYR A 16 -8.363 -2.305 1.340 1.00 0.00 O ATOM 251 CB TYR A 16 -6.014 -0.463 0.213 1.00 0.00 C ATOM 252 CG TYR A 16 -7.064 -0.358 -0.870 1.00 0.00 C ATOM 253 CD1 TYR A 16 -7.630 -1.498 -1.427 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.488 0.880 -1.334 1.00 0.00 C ATOM 255 CE1 TYR A 16 -8.590 -1.406 -2.417 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.448 0.980 -2.324 1.00 0.00 C ATOM 257 CZ TYR A 16 -8.996 -0.166 -2.861 1.00 0.00 C ATOM 258 OH TYR A 16 -9.951 -0.070 -3.847 1.00 0.00 O ATOM 0 H TYR A 16 -4.630 -0.351 2.248 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.377 0.028 1.796 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.426 0.455 0.227 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.330 -1.276 -0.033 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.315 -2.471 -1.081 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.061 1.779 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.020 -2.302 -2.841 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.767 1.950 -2.675 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.124 0.874 -4.044 1.00 0.00 H new ATOM 268 N ALA A 17 -6.403 -3.061 2.149 1.00 0.00 N ATOM 269 CA ALA A 17 -6.859 -4.438 2.279 1.00 0.00 C ATOM 270 C ALA A 17 -8.055 -4.526 3.221 1.00 0.00 C ATOM 271 O ALA A 17 -9.099 -5.073 2.867 1.00 0.00 O ATOM 272 CB ALA A 17 -5.726 -5.323 2.777 1.00 0.00 C ATOM 0 H ALA A 17 -5.438 -2.908 2.440 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.173 -4.790 1.296 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.080 -6.350 2.870 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.898 -5.287 2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.387 -4.967 3.750 1.00 0.00 H new ATOM 278 N ALA A 18 -7.894 -3.979 4.422 1.00 0.00 N ATOM 279 CA ALA A 18 -8.959 -3.990 5.415 1.00 0.00 C ATOM 280 C ALA A 18 -10.120 -3.104 4.979 1.00 0.00 C ATOM 281 O ALA A 18 -11.283 -3.494 5.080 1.00 0.00 O ATOM 282 CB ALA A 18 -8.425 -3.538 6.767 1.00 0.00 C ATOM 0 H ALA A 18 -7.035 -3.523 4.730 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.328 -5.011 5.507 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.232 -3.551 7.500 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.632 -4.213 7.089 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.029 -2.526 6.682 1.00 0.00 H new ATOM 288 N LYS A 19 -9.795 -1.911 4.492 1.00 0.00 N ATOM 289 CA LYS A 19 -10.811 -0.970 4.038 1.00 0.00 C ATOM 290 C LYS A 19 -11.595 -1.546 2.863 1.00 0.00 C ATOM 291 O LYS A 19 -12.823 -1.631 2.903 1.00 0.00 O ATOM 292 CB LYS A 19 -10.163 0.358 3.637 1.00 0.00 C ATOM 293 CG LYS A 19 -10.775 1.566 4.326 1.00 0.00 C ATOM 294 CD LYS A 19 -10.217 1.749 5.728 1.00 0.00 C ATOM 295 CE LYS A 19 -9.072 2.749 5.746 1.00 0.00 C ATOM 296 NZ LYS A 19 -8.149 2.516 6.891 1.00 0.00 N ATOM 0 H LYS A 19 -8.837 -1.574 4.402 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.503 -0.792 4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.099 0.318 3.869 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.249 0.483 2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.579 2.461 3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.857 1.448 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.009 2.090 6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.869 0.789 6.110 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.515 2.680 4.811 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.474 3.760 5.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.382 3.218 6.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.674 2.606 7.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.745 1.560 6.822 1.00 0.00 H new ATOM 310 N ARG A 20 -10.876 -1.943 1.818 1.00 0.00 N ATOM 311 CA ARG A 20 -11.497 -2.516 0.629 1.00 0.00 C ATOM 312 C ARG A 20 -12.559 -1.580 0.060 1.00 0.00 C ATOM 313 O ARG A 20 -13.685 -1.529 0.554 1.00 0.00 O ATOM 314 CB ARG A 20 -12.119 -3.872 0.960 1.00 0.00 C ATOM 315 CG ARG A 20 -12.754 -4.560 -0.237 1.00 0.00 C ATOM 316 CD ARG A 20 -11.721 -5.320 -1.055 1.00 0.00 C ATOM 317 NE ARG A 20 -12.337 -6.114 -2.115 1.00 0.00 N ATOM 318 CZ ARG A 20 -12.913 -7.298 -1.916 1.00 0.00 C ATOM 319 NH1 ARG A 20 -12.957 -7.826 -0.699 1.00 0.00 N ATOM 320 NH2 ARG A 20 -13.446 -7.956 -2.936 1.00 0.00 N ATOM 0 H ARG A 20 -9.859 -1.878 1.771 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.722 -2.652 -0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -11.350 -4.523 1.377 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.875 -3.736 1.733 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.527 -5.248 0.105 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -13.244 -3.818 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.016 -4.614 -1.494 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.149 -5.975 -0.398 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.325 -5.739 -3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.548 -7.324 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.399 -8.733 -0.552 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.415 -7.555 -3.874 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.887 -8.863 -2.783 1.00 0.00 H new ATOM 334 N GLN A 21 -12.191 -0.841 -0.982 1.00 0.00 N ATOM 335 CA GLN A 21 -13.111 0.094 -1.619 1.00 0.00 C ATOM 336 C GLN A 21 -13.587 -0.445 -2.966 1.00 0.00 C ATOM 337 O GLN A 21 -13.286 0.122 -4.017 1.00 0.00 O ATOM 338 CB GLN A 21 -12.438 1.455 -1.807 1.00 0.00 C ATOM 339 CG GLN A 21 -13.385 2.632 -1.635 1.00 0.00 C ATOM 340 CD GLN A 21 -12.655 3.931 -1.353 1.00 0.00 C ATOM 341 OE1 GLN A 21 -12.661 4.428 -0.227 1.00 0.00 O ATOM 342 NE2 GLN A 21 -12.020 4.488 -2.378 1.00 0.00 N ATOM 0 H GLN A 21 -11.262 -0.872 -1.403 1.00 0.00 H new ATOM 0 HA GLN A 21 -13.978 0.214 -0.970 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -11.621 1.549 -1.091 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -11.996 1.498 -2.802 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -13.985 2.745 -2.538 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -14.075 2.422 -0.818 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -12.041 4.041 -3.295 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.511 5.362 -2.248 1.00 0.00 H new ATOM 351 N ALA A 22 -14.332 -1.545 -2.926 1.00 0.00 N ATOM 352 CA ALA A 22 -14.849 -2.162 -4.142 1.00 0.00 C ATOM 353 C ALA A 22 -15.768 -1.205 -4.894 1.00 0.00 C ATOM 354 O ALA A 22 -16.044 -0.099 -4.429 1.00 0.00 O ATOM 355 CB ALA A 22 -15.586 -3.450 -3.807 1.00 0.00 C ATOM 0 H ALA A 22 -14.591 -2.027 -2.065 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.004 -2.397 -4.789 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.967 -3.900 -4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.902 -4.144 -3.319 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -16.418 -3.230 -3.138 1.00 0.00 H new ATOM 361 N SER A 23 -16.239 -1.639 -6.059 1.00 0.00 N ATOM 362 CA SER A 23 -17.128 -0.820 -6.875 1.00 0.00 C ATOM 363 C SER A 23 -16.451 0.487 -7.274 1.00 0.00 C ATOM 364 O SER A 23 -16.524 1.454 -6.486 1.00 0.00 O ATOM 365 CB SER A 23 -18.424 -0.527 -6.118 1.00 0.00 C ATOM 366 OG SER A 23 -19.305 0.260 -6.901 1.00 0.00 O ATOM 367 OXT SER A 23 -15.852 0.533 -8.369 1.00 0.00 O ATOM 0 H SER A 23 -16.020 -2.552 -6.458 1.00 0.00 H new ATOM 0 HA SER A 23 -17.364 -1.377 -7.782 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.911 -1.464 -5.848 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.196 -0.007 -5.188 1.00 0.00 H new ATOM 0 HG SER A 23 -20.127 0.432 -6.395 1.00 0.00 H new TER 373 SER A 23