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+ -163:sc=-0.00427 (180deg=-0.109) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.188 X(o=-0.19,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.193 X(o=-0.19,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 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -117:sc= -0.12 (180deg=-0.4) USER MOD Single : A 21 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.2) USER MOD Single : A 23 SER OG : rot -33:sc= 0.154! USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.431 1.696 -6.204 1.00 0.00 N ATOM 2 CA GLU A 1 12.615 1.817 -4.967 1.00 0.00 C ATOM 3 C GLU A 1 13.478 1.662 -3.719 1.00 0.00 C ATOM 4 O GLU A 1 14.284 0.736 -3.621 1.00 0.00 O ATOM 5 CB GLU A 1 11.528 0.740 -4.994 1.00 0.00 C ATOM 6 CG GLU A 1 10.419 1.022 -5.994 1.00 0.00 C ATOM 7 CD GLU A 1 9.177 1.597 -5.341 1.00 0.00 C ATOM 8 OE1 GLU A 1 8.669 0.977 -4.383 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.713 2.668 -5.786 1.00 0.00 O ATOM 0 H1 GLU A 1 12.899 2.082 -7.010 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.318 2.227 -6.088 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.647 0.694 -6.381 1.00 0.00 H new ATOM 0 HA GLU A 1 12.163 2.808 -4.932 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.985 -0.220 -5.232 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.094 0.648 -3.998 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.784 1.719 -6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.158 0.099 -6.512 1.00 0.00 H new ATOM 18 N THR A 2 13.303 2.573 -2.768 1.00 0.00 N ATOM 19 CA THR A 2 14.066 2.538 -1.526 1.00 0.00 C ATOM 20 C THR A 2 13.267 1.858 -0.417 1.00 0.00 C ATOM 21 O THR A 2 12.047 1.720 -0.515 1.00 0.00 O ATOM 22 CB THR A 2 14.449 3.956 -1.098 1.00 0.00 C ATOM 23 OG1 THR A 2 13.333 4.634 -0.550 1.00 0.00 O ATOM 24 CG2 THR A 2 14.986 4.800 -2.234 1.00 0.00 C ATOM 0 H THR A 2 12.639 3.345 -2.834 1.00 0.00 H new ATOM 0 HA THR A 2 14.974 1.962 -1.702 1.00 0.00 H new ATOM 0 HB THR A 2 15.237 3.830 -0.356 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.599 5.538 -0.281 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.238 5.793 -1.862 1.00 0.00 H new ATOM 0 HG22 THR A 2 15.879 4.330 -2.646 1.00 0.00 H new ATOM 0 HG23 THR A 2 14.228 4.886 -3.013 1.00 0.00 H new ATOM 32 N PRO A 3 13.946 1.421 0.658 1.00 0.00 N ATOM 33 CA PRO A 3 13.291 0.751 1.787 1.00 0.00 C ATOM 34 C PRO A 3 12.092 1.536 2.310 1.00 0.00 C ATOM 35 O PRO A 3 11.019 0.975 2.531 1.00 0.00 O ATOM 36 CB PRO A 3 14.392 0.686 2.847 1.00 0.00 C ATOM 37 CG PRO A 3 15.663 0.693 2.071 1.00 0.00 C ATOM 38 CD PRO A 3 15.403 1.544 0.858 1.00 0.00 C ATOM 0 HA PRO A 3 12.892 -0.224 1.507 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.338 1.536 3.527 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.304 -0.214 3.455 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.481 1.100 2.665 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.951 -0.318 1.784 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.700 2.580 1.023 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.959 1.188 -0.009 1.00 0.00 H new ATOM 46 N ALA A 4 12.281 2.838 2.502 1.00 0.00 N ATOM 47 CA ALA A 4 11.214 3.700 2.996 1.00 0.00 C ATOM 48 C ALA A 4 10.002 3.651 2.072 1.00 0.00 C ATOM 49 O ALA A 4 8.871 3.473 2.524 1.00 0.00 O ATOM 50 CB ALA A 4 11.714 5.129 3.140 1.00 0.00 C ATOM 0 H ALA A 4 13.163 3.318 2.323 1.00 0.00 H new ATOM 0 HA ALA A 4 10.907 3.335 3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.907 5.761 3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.546 5.154 3.844 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.048 5.497 2.170 1.00 0.00 H new ATOM 56 N GLN A 5 10.247 3.807 0.775 1.00 0.00 N ATOM 57 CA GLN A 5 9.177 3.776 -0.213 1.00 0.00 C ATOM 58 C GLN A 5 8.488 2.415 -0.220 1.00 0.00 C ATOM 59 O GLN A 5 7.272 2.323 -0.395 1.00 0.00 O ATOM 60 CB GLN A 5 9.730 4.092 -1.606 1.00 0.00 C ATOM 61 CG GLN A 5 8.936 5.154 -2.349 1.00 0.00 C ATOM 62 CD GLN A 5 9.476 5.417 -3.741 1.00 0.00 C ATOM 63 OE1 GLN A 5 8.728 5.423 -4.719 1.00 0.00 O ATOM 64 NE2 GLN A 5 10.782 5.637 -3.838 1.00 0.00 N ATOM 0 H GLN A 5 11.177 3.956 0.385 1.00 0.00 H new ATOM 0 HA GLN A 5 8.442 4.535 0.056 1.00 0.00 H new ATOM 0 HB2 GLN A 5 10.764 4.424 -1.511 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.742 3.178 -2.199 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.895 4.840 -2.420 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.951 6.081 -1.776 1.00 0.00 H new ATOM 0 HE21 GLN A 5 11.365 5.623 -3.001 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.202 5.820 -4.749 1.00 0.00 H new ATOM 73 N ARG A 6 9.274 1.361 -0.024 1.00 0.00 N ATOM 74 CA ARG A 6 8.745 0.005 -0.004 1.00 0.00 C ATOM 75 C ARG A 6 7.724 -0.161 1.117 1.00 0.00 C ATOM 76 O ARG A 6 6.612 -0.638 0.891 1.00 0.00 O ATOM 77 CB ARG A 6 9.882 -1.002 0.170 1.00 0.00 C ATOM 78 CG ARG A 6 10.618 -1.317 -1.122 1.00 0.00 C ATOM 79 CD ARG A 6 9.977 -2.482 -1.857 1.00 0.00 C ATOM 80 NE ARG A 6 10.310 -2.482 -3.279 1.00 0.00 N ATOM 81 CZ ARG A 6 9.795 -3.335 -4.162 1.00 0.00 C ATOM 82 NH1 ARG A 6 8.923 -4.257 -3.773 1.00 0.00 N ATOM 83 NH2 ARG A 6 10.153 -3.266 -5.437 1.00 0.00 N ATOM 0 H ARG A 6 10.281 1.422 0.123 1.00 0.00 H new ATOM 0 HA ARG A 6 8.246 -0.182 -0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.593 -0.612 0.898 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.478 -1.926 0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.620 -0.437 -1.765 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.659 -1.553 -0.901 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.306 -3.419 -1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.895 -2.434 -1.738 1.00 0.00 H new ATOM 0 HE ARG A 6 10.977 -1.787 -3.616 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.644 -4.314 -2.793 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.531 -4.908 -4.454 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.823 -2.559 -5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.759 -3.919 -6.114 1.00 0.00 H new ATOM 97 N GLN A 7 8.108 0.239 2.325 1.00 0.00 N ATOM 98 CA GLN A 7 7.223 0.137 3.479 1.00 0.00 C ATOM 99 C GLN A 7 5.955 0.954 3.257 1.00 0.00 C ATOM 100 O GLN A 7 4.863 0.548 3.658 1.00 0.00 O ATOM 101 CB GLN A 7 7.939 0.615 4.744 1.00 0.00 C ATOM 102 CG GLN A 7 7.511 -0.124 6.001 1.00 0.00 C ATOM 103 CD GLN A 7 8.234 0.367 7.240 1.00 0.00 C ATOM 104 OE1 GLN A 7 7.610 0.691 8.250 1.00 0.00 O ATOM 105 NE2 GLN A 7 9.559 0.424 7.168 1.00 0.00 N ATOM 0 H GLN A 7 9.025 0.636 2.530 1.00 0.00 H new ATOM 0 HA GLN A 7 6.946 -0.910 3.605 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.014 0.495 4.610 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.751 1.680 4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 7 6.437 -0.004 6.140 1.00 0.00 H new ATOM 0 HG3 GLN A 7 7.699 -1.190 5.873 1.00 0.00 H new ATOM 0 HE21 GLN A 7 10.036 0.145 6.310 1.00 0.00 H new ATOM 0 HE22 GLN A 7 10.100 0.746 7.970 1.00 0.00 H new ATOM 114 N ALA A 8 6.106 2.104 2.610 1.00 0.00 N ATOM 115 CA ALA A 8 4.972 2.974 2.326 1.00 0.00 C ATOM 116 C ALA A 8 3.949 2.252 1.458 1.00 0.00 C ATOM 117 O ALA A 8 2.777 2.141 1.820 1.00 0.00 O ATOM 118 CB ALA A 8 5.441 4.251 1.646 1.00 0.00 C ATOM 0 H ALA A 8 7.002 2.455 2.273 1.00 0.00 H new ATOM 0 HA ALA A 8 4.495 3.240 3.270 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.582 4.890 1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.137 4.777 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.941 4.002 0.710 1.00 0.00 H new ATOM 124 N ARG A 9 4.405 1.752 0.314 1.00 0.00 N ATOM 125 CA ARG A 9 3.535 1.028 -0.602 1.00 0.00 C ATOM 126 C ARG A 9 2.982 -0.224 0.069 1.00 0.00 C ATOM 127 O ARG A 9 1.867 -0.657 -0.220 1.00 0.00 O ATOM 128 CB ARG A 9 4.297 0.648 -1.873 1.00 0.00 C ATOM 129 CG ARG A 9 3.423 -0.008 -2.933 1.00 0.00 C ATOM 130 CD ARG A 9 3.362 0.822 -4.208 1.00 0.00 C ATOM 131 NE ARG A 9 2.028 1.372 -4.439 1.00 0.00 N ATOM 132 CZ ARG A 9 1.548 2.441 -3.809 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.289 3.080 -2.912 1.00 0.00 N ATOM 134 NH2 ARG A 9 0.324 2.874 -4.078 1.00 0.00 N ATOM 0 H ARG A 9 5.372 1.836 0.000 1.00 0.00 H new ATOM 0 HA ARG A 9 2.703 1.678 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.754 1.543 -2.294 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.108 -0.031 -1.611 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.813 -1.000 -3.163 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.416 -0.145 -2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.084 1.636 -4.146 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.651 0.204 -5.058 1.00 0.00 H new ATOM 0 HE ARG A 9 1.430 0.909 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.232 2.752 -2.703 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.916 3.899 -2.432 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.249 2.388 -4.768 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.045 3.693 -3.595 1.00 0.00 H new ATOM 148 N LEU A 10 3.770 -0.797 0.975 1.00 0.00 N ATOM 149 CA LEU A 10 3.363 -1.994 1.698 1.00 0.00 C ATOM 150 C LEU A 10 2.094 -1.732 2.500 1.00 0.00 C ATOM 151 O LEU A 10 1.081 -2.410 2.322 1.00 0.00 O ATOM 152 CB LEU A 10 4.485 -2.452 2.630 1.00 0.00 C ATOM 153 CG LEU A 10 5.544 -3.337 1.975 1.00 0.00 C ATOM 154 CD1 LEU A 10 6.883 -3.172 2.675 1.00 0.00 C ATOM 155 CD2 LEU A 10 5.103 -4.792 1.995 1.00 0.00 C ATOM 0 H LEU A 10 4.696 -0.449 1.225 1.00 0.00 H new ATOM 0 HA LEU A 10 3.158 -2.781 0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.975 -1.571 3.045 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.044 -2.996 3.466 1.00 0.00 H new ATOM 0 HG LEU A 10 5.662 -3.027 0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.625 -3.810 2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.202 -2.132 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.783 -3.456 3.723 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.868 -5.410 1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.959 -5.114 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.166 -4.896 1.448 1.00 0.00 H new ATOM 167 N LEU A 11 2.155 -0.736 3.380 1.00 0.00 N ATOM 168 CA LEU A 11 1.013 -0.374 4.206 1.00 0.00 C ATOM 169 C LEU A 11 -0.173 0.028 3.338 1.00 0.00 C ATOM 170 O LEU A 11 -1.296 -0.428 3.553 1.00 0.00 O ATOM 171 CB LEU A 11 1.383 0.767 5.144 1.00 0.00 C ATOM 172 CG LEU A 11 0.584 0.823 6.447 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.908 0.880 6.160 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.918 -0.368 7.333 1.00 0.00 C ATOM 0 H LEU A 11 2.986 -0.166 3.538 1.00 0.00 H new ATOM 0 HA LEU A 11 0.729 -1.243 4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.442 0.686 5.389 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.250 1.710 4.614 1.00 0.00 H new ATOM 0 HG LEU A 11 0.862 1.732 6.980 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.458 0.919 7.100 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.132 1.770 5.571 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.205 -0.008 5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.339 -0.309 8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.673 -1.292 6.809 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.982 -0.357 7.571 1.00 0.00 H new ATOM 185 N ARG A 12 0.086 0.880 2.352 1.00 0.00 N ATOM 186 CA ARG A 12 -0.959 1.338 1.446 1.00 0.00 C ATOM 187 C ARG A 12 -1.535 0.165 0.659 1.00 0.00 C ATOM 188 O ARG A 12 -2.737 0.108 0.399 1.00 0.00 O ATOM 189 CB ARG A 12 -0.408 2.397 0.488 1.00 0.00 C ATOM 190 CG ARG A 12 -1.259 3.654 0.417 1.00 0.00 C ATOM 191 CD ARG A 12 -0.426 4.873 0.053 1.00 0.00 C ATOM 192 NE ARG A 12 -0.774 6.037 0.865 1.00 0.00 N ATOM 193 CZ ARG A 12 0.009 7.104 1.005 1.00 0.00 C ATOM 194 NH1 ARG A 12 1.184 7.159 0.390 1.00 0.00 N ATOM 195 NH2 ARG A 12 -0.384 8.120 1.761 1.00 0.00 N ATOM 0 H ARG A 12 1.010 1.267 2.161 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.757 1.785 2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.600 2.668 0.800 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.328 1.966 -0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.049 3.518 -0.322 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.746 3.819 1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.631 4.642 0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.571 5.110 -1.001 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.670 6.031 1.353 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.491 6.381 -0.194 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.780 7.979 0.501 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.286 8.084 2.235 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.216 8.938 1.868 1.00 0.00 H new ATOM 209 N MET A 13 -0.668 -0.772 0.288 1.00 0.00 N ATOM 210 CA MET A 13 -1.089 -1.949 -0.463 1.00 0.00 C ATOM 211 C MET A 13 -2.122 -2.744 0.327 1.00 0.00 C ATOM 212 O MET A 13 -3.254 -2.928 -0.120 1.00 0.00 O ATOM 213 CB MET A 13 0.116 -2.834 -0.789 1.00 0.00 C ATOM 214 CG MET A 13 0.701 -2.582 -2.169 1.00 0.00 C ATOM 215 SD MET A 13 1.492 -4.045 -2.865 1.00 0.00 S ATOM 216 CE MET A 13 0.913 -3.971 -4.558 1.00 0.00 C ATOM 0 H MET A 13 0.330 -0.739 0.495 1.00 0.00 H new ATOM 0 HA MET A 13 -1.542 -1.616 -1.396 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.890 -2.669 -0.040 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.182 -3.880 -0.715 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.091 -2.248 -2.840 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.430 -1.774 -2.109 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.319 -4.813 -5.118 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.176 -4.016 -4.572 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.243 -3.038 -5.015 1.00 0.00 H new ATOM 226 N SER A 14 -1.725 -3.207 1.508 1.00 0.00 N ATOM 227 CA SER A 14 -2.619 -3.976 2.364 1.00 0.00 C ATOM 228 C SER A 14 -3.812 -3.127 2.791 1.00 0.00 C ATOM 229 O SER A 14 -4.913 -3.640 2.992 1.00 0.00 O ATOM 230 CB SER A 14 -1.869 -4.484 3.597 1.00 0.00 C ATOM 231 OG SER A 14 -1.352 -5.785 3.379 1.00 0.00 O ATOM 0 H SER A 14 -0.791 -3.063 1.893 1.00 0.00 H new ATOM 0 HA SER A 14 -2.985 -4.832 1.797 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.054 -3.801 3.838 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.540 -4.495 4.456 1.00 0.00 H new ATOM 0 HG SER A 14 -0.876 -6.086 4.181 1.00 0.00 H new ATOM 237 N ALA A 15 -3.583 -1.824 2.925 1.00 0.00 N ATOM 238 CA ALA A 15 -4.634 -0.898 3.324 1.00 0.00 C ATOM 239 C ALA A 15 -5.761 -0.877 2.297 1.00 0.00 C ATOM 240 O ALA A 15 -6.889 -1.276 2.588 1.00 0.00 O ATOM 241 CB ALA A 15 -4.061 0.498 3.512 1.00 0.00 C ATOM 0 H ALA A 15 -2.676 -1.386 2.762 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.048 -1.239 4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.857 1.181 3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.294 0.475 4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.621 0.840 2.575 1.00 0.00 H new ATOM 247 N TYR A 16 -5.446 -0.410 1.093 1.00 0.00 N ATOM 248 CA TYR A 16 -6.430 -0.338 0.019 1.00 0.00 C ATOM 249 C TYR A 16 -6.984 -1.722 -0.303 1.00 0.00 C ATOM 250 O TYR A 16 -8.121 -1.857 -0.754 1.00 0.00 O ATOM 251 CB TYR A 16 -5.805 0.278 -1.234 1.00 0.00 C ATOM 252 CG TYR A 16 -6.811 0.607 -2.314 1.00 0.00 C ATOM 253 CD1 TYR A 16 -7.658 1.701 -2.191 1.00 0.00 C ATOM 254 CD2 TYR A 16 -6.913 -0.178 -3.456 1.00 0.00 C ATOM 255 CE1 TYR A 16 -8.579 2.004 -3.176 1.00 0.00 C ATOM 256 CE2 TYR A 16 -7.831 0.119 -4.445 1.00 0.00 C ATOM 257 CZ TYR A 16 -8.662 1.210 -4.301 1.00 0.00 C ATOM 258 OH TYR A 16 -9.578 1.509 -5.283 1.00 0.00 O ATOM 0 H TYR A 16 -4.517 -0.076 0.837 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.252 0.295 0.354 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.274 1.188 -0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.064 -0.413 -1.637 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.596 2.325 -1.312 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.265 -1.034 -3.572 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.231 2.858 -3.065 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.897 -0.501 -5.327 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.507 0.853 -6.008 1.00 0.00 H new ATOM 268 N ALA A 17 -6.172 -2.750 -0.068 1.00 0.00 N ATOM 269 CA ALA A 17 -6.580 -4.125 -0.331 1.00 0.00 C ATOM 270 C ALA A 17 -7.873 -4.464 0.402 1.00 0.00 C ATOM 271 O ALA A 17 -8.914 -4.679 -0.220 1.00 0.00 O ATOM 272 CB ALA A 17 -5.473 -5.088 0.073 1.00 0.00 C ATOM 0 H ALA A 17 -5.227 -2.655 0.304 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.764 -4.226 -1.401 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.790 -6.111 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.572 -4.868 -0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.263 -4.976 1.137 1.00 0.00 H new ATOM 278 N ALA A 18 -7.801 -4.508 1.729 1.00 0.00 N ATOM 279 CA ALA A 18 -8.966 -4.818 2.547 1.00 0.00 C ATOM 280 C ALA A 18 -10.048 -3.756 2.382 1.00 0.00 C ATOM 281 O ALA A 18 -11.230 -4.074 2.251 1.00 0.00 O ATOM 282 CB ALA A 18 -8.566 -4.944 4.009 1.00 0.00 C ATOM 0 H ALA A 18 -6.948 -4.333 2.260 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.373 -5.771 2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.446 -5.176 4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.832 -5.743 4.118 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.132 -4.004 4.350 1.00 0.00 H new ATOM 288 N LYS A 19 -9.635 -2.493 2.391 1.00 0.00 N ATOM 289 CA LYS A 19 -10.566 -1.382 2.242 1.00 0.00 C ATOM 290 C LYS A 19 -11.222 -1.388 0.862 1.00 0.00 C ATOM 291 O LYS A 19 -12.236 -0.725 0.646 1.00 0.00 O ATOM 292 CB LYS A 19 -9.845 -0.052 2.469 1.00 0.00 C ATOM 293 CG LYS A 19 -10.681 0.974 3.215 1.00 0.00 C ATOM 294 CD LYS A 19 -10.371 0.971 4.703 1.00 0.00 C ATOM 295 CE LYS A 19 -10.704 -0.369 5.338 1.00 0.00 C ATOM 296 NZ LYS A 19 -12.169 -0.636 5.336 1.00 0.00 N ATOM 0 H LYS A 19 -8.660 -2.214 2.500 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.348 -1.500 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.928 -0.237 3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.552 0.362 1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.492 1.966 2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.739 0.763 3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.315 1.195 4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.939 1.760 5.196 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.189 -1.164 4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.333 -0.387 6.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.511 -0.702 6.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.662 0.139 4.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.358 -1.532 4.843 1.00 0.00 H new ATOM 310 N ARG A 20 -10.638 -2.138 -0.071 1.00 0.00 N ATOM 311 CA ARG A 20 -11.167 -2.225 -1.429 1.00 0.00 C ATOM 312 C ARG A 20 -12.654 -2.569 -1.421 1.00 0.00 C ATOM 313 O ARG A 20 -13.123 -3.324 -0.568 1.00 0.00 O ATOM 314 CB ARG A 20 -10.395 -3.275 -2.230 1.00 0.00 C ATOM 315 CG ARG A 20 -10.862 -3.409 -3.671 1.00 0.00 C ATOM 316 CD ARG A 20 -10.564 -4.793 -4.226 1.00 0.00 C ATOM 317 NE ARG A 20 -11.010 -4.935 -5.610 1.00 0.00 N ATOM 318 CZ ARG A 20 -10.334 -4.468 -6.658 1.00 0.00 C ATOM 319 NH1 ARG A 20 -9.184 -3.829 -6.484 1.00 0.00 N ATOM 320 NH2 ARG A 20 -10.810 -4.641 -7.883 1.00 0.00 N ATOM 0 H ARG A 20 -9.798 -2.694 0.090 1.00 0.00 H new ATOM 0 HA ARG A 20 -11.044 -1.250 -1.900 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.336 -3.018 -2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.492 -4.241 -1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.933 -3.216 -3.727 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.370 -2.655 -4.286 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.492 -4.983 -4.169 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.055 -5.545 -3.608 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.890 -5.420 -5.784 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.813 -3.693 -5.544 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.671 -3.474 -7.291 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.693 -5.131 -8.022 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.293 -4.284 -8.686 1.00 0.00 H new ATOM 334 N GLN A 21 -13.390 -2.011 -2.377 1.00 0.00 N ATOM 335 CA GLN A 21 -14.823 -2.257 -2.484 1.00 0.00 C ATOM 336 C GLN A 21 -15.555 -1.763 -1.239 1.00 0.00 C ATOM 337 O GLN A 21 -16.285 -2.516 -0.594 1.00 0.00 O ATOM 338 CB GLN A 21 -15.092 -3.749 -2.695 1.00 0.00 C ATOM 339 CG GLN A 21 -15.084 -4.166 -4.157 1.00 0.00 C ATOM 340 CD GLN A 21 -14.894 -5.659 -4.337 1.00 0.00 C ATOM 341 OE1 GLN A 21 -15.360 -6.458 -3.525 1.00 0.00 O ATOM 342 NE2 GLN A 21 -14.206 -6.043 -5.406 1.00 0.00 N ATOM 0 H GLN A 21 -13.016 -1.384 -3.090 1.00 0.00 H new ATOM 0 HA GLN A 21 -15.199 -1.704 -3.345 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -14.339 -4.325 -2.157 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -16.059 -4.001 -2.259 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -16.023 -3.864 -4.622 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -14.286 -3.637 -4.677 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -13.838 -5.346 -6.053 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -14.046 -7.035 -5.580 1.00 0.00 H new ATOM 351 N ALA A 22 -15.355 -0.491 -0.909 1.00 0.00 N ATOM 352 CA ALA A 22 -15.994 0.106 0.256 1.00 0.00 C ATOM 353 C ALA A 22 -17.488 0.306 0.020 1.00 0.00 C ATOM 354 O ALA A 22 -17.976 1.436 -0.019 1.00 0.00 O ATOM 355 CB ALA A 22 -15.328 1.430 0.601 1.00 0.00 C ATOM 0 H ALA A 22 -14.755 0.146 -1.433 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.875 -0.577 1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.815 1.866 1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.274 1.261 0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.417 2.113 -0.244 1.00 0.00 H new ATOM 361 N SER A 23 -18.211 -0.798 -0.137 1.00 0.00 N ATOM 362 CA SER A 23 -19.649 -0.744 -0.369 1.00 0.00 C ATOM 363 C SER A 23 -20.298 -2.095 -0.085 1.00 0.00 C ATOM 364 O SER A 23 -19.593 -2.993 0.421 1.00 0.00 O ATOM 365 CB SER A 23 -19.939 -0.319 -1.810 1.00 0.00 C ATOM 366 OG SER A 23 -19.070 0.722 -2.220 1.00 0.00 O ATOM 367 OXT SER A 23 -21.504 -2.243 -0.371 1.00 0.00 O ATOM 0 H SER A 23 -17.824 -1.741 -0.108 1.00 0.00 H new ATOM 0 HA SER A 23 -20.074 -0.007 0.313 1.00 0.00 H new ATOM 0 HB2 SER A 23 -19.825 -1.175 -2.475 1.00 0.00 H new ATOM 0 HB3 SER A 23 -20.974 0.013 -1.893 1.00 0.00 H new ATOM 0 HG SER A 23 -18.865 1.298 -1.454 1.00 0.00 H new TER 373 SER A 23