USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 159 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 ASN : amide:sc= -3.88! C(o=-3.9!,f=-4.8!) USER MOD Single : A 4 ASN : amide:sc= -0.0294 K(o=-0.029,f=-3!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 159:sc= -0.985 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.00113) USER MOD Single : A 22 THR OG1 : rot -70:sc= -2.01 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.097 -7.620 17.650 1.00 0.00 N ATOM 2 CA GLU A 1 -13.213 -6.776 16.864 1.00 0.00 C ATOM 3 C GLU A 1 -12.245 -6.024 17.780 1.00 0.00 C ATOM 4 O GLU A 1 -12.606 -5.008 18.371 1.00 0.00 O ATOM 5 CB GLU A 1 -14.013 -5.803 15.996 1.00 0.00 C ATOM 6 CG GLU A 1 -13.451 -5.749 14.573 1.00 0.00 C ATOM 7 CD GLU A 1 -14.433 -5.061 13.622 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.436 -5.719 13.269 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.158 -3.894 13.269 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.749 -8.125 17.016 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.533 -8.309 18.187 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.643 -7.031 18.310 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.632 -7.413 16.197 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.058 -6.111 15.967 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.986 -4.808 16.440 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.502 -5.212 14.573 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.245 -6.760 14.221 1.00 0.00 H new ATOM 16 N ASN A 2 -11.034 -6.554 17.868 1.00 0.00 N ATOM 17 CA ASN A 2 -10.010 -5.946 18.702 1.00 0.00 C ATOM 18 C ASN A 2 -8.637 -6.479 18.286 1.00 0.00 C ATOM 19 O ASN A 2 -8.461 -7.684 18.119 1.00 0.00 O ATOM 20 CB ASN A 2 -10.225 -6.290 20.177 1.00 0.00 C ATOM 21 CG ASN A 2 -11.653 -5.959 20.614 1.00 0.00 C ATOM 22 OD1 ASN A 2 -12.052 -4.810 20.704 1.00 0.00 O ATOM 23 ND2 ASN A 2 -12.399 -7.028 20.882 1.00 0.00 N ATOM 0 H ASN A 2 -10.739 -7.397 17.376 1.00 0.00 H new ATOM 0 HA ASN A 2 -10.067 -4.865 18.573 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -10.027 -7.350 20.340 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -9.515 -5.735 20.791 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -13.367 -6.912 21.183 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -12.003 -7.963 20.786 1.00 0.00 H new ATOM 30 N PHE A 3 -7.700 -5.554 18.133 1.00 0.00 N ATOM 31 CA PHE A 3 -6.349 -5.916 17.740 1.00 0.00 C ATOM 32 C PHE A 3 -6.364 -6.959 16.622 1.00 0.00 C ATOM 33 O PHE A 3 -6.409 -8.159 16.887 1.00 0.00 O ATOM 34 CB PHE A 3 -5.672 -6.518 18.973 1.00 0.00 C ATOM 35 CG PHE A 3 -4.318 -7.169 18.684 1.00 0.00 C ATOM 36 CD1 PHE A 3 -3.238 -6.394 18.398 1.00 0.00 C ATOM 37 CD2 PHE A 3 -4.196 -8.523 18.712 1.00 0.00 C ATOM 38 CE1 PHE A 3 -1.982 -6.999 18.129 1.00 0.00 C ATOM 39 CE2 PHE A 3 -2.939 -9.128 18.443 1.00 0.00 C ATOM 40 CZ PHE A 3 -1.859 -8.353 18.157 1.00 0.00 C ATOM 0 H PHE A 3 -7.850 -4.555 18.274 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.820 -5.037 17.373 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -5.535 -5.735 19.718 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -6.336 -7.263 19.412 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.336 -5.319 18.375 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.054 -9.138 18.939 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -1.124 -6.384 17.902 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.841 -10.203 18.466 1.00 0.00 H new ATOM 0 HZ PHE A 3 -0.903 -8.813 17.952 1.00 0.00 H new ATOM 50 N ASN A 4 -6.324 -6.463 15.393 1.00 0.00 N ATOM 51 CA ASN A 4 -6.333 -7.337 14.233 1.00 0.00 C ATOM 52 C ASN A 4 -4.945 -7.334 13.588 1.00 0.00 C ATOM 53 O ASN A 4 -4.803 -6.996 12.414 1.00 0.00 O ATOM 54 CB ASN A 4 -7.340 -6.856 13.187 1.00 0.00 C ATOM 55 CG ASN A 4 -7.286 -5.335 13.033 1.00 0.00 C ATOM 56 OD1 ASN A 4 -7.612 -4.581 13.936 1.00 0.00 O ATOM 57 ND2 ASN A 4 -6.857 -4.927 11.842 1.00 0.00 N ATOM 0 H ASN A 4 -6.285 -5.467 15.176 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.610 -8.337 14.567 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -7.128 -7.330 12.228 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -8.345 -7.160 13.478 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.785 -3.930 11.640 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.600 -5.611 11.131 1.00 0.00 H new ATOM 64 N GLY A 5 -3.957 -7.716 14.384 1.00 0.00 N ATOM 65 CA GLY A 5 -2.586 -7.761 13.906 1.00 0.00 C ATOM 66 C GLY A 5 -1.736 -6.677 14.572 1.00 0.00 C ATOM 67 O GLY A 5 -0.586 -6.920 14.935 1.00 0.00 O ATOM 0 H GLY A 5 -4.079 -7.997 15.357 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.157 -8.742 14.112 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.570 -7.627 12.824 1.00 0.00 H new ATOM 71 N GLY A 6 -2.335 -5.504 14.714 1.00 0.00 N ATOM 72 CA GLY A 6 -1.648 -4.382 15.330 1.00 0.00 C ATOM 73 C GLY A 6 -2.571 -3.167 15.440 1.00 0.00 C ATOM 74 O GLY A 6 -2.922 -2.747 16.542 1.00 0.00 O ATOM 0 H GLY A 6 -3.289 -5.306 14.413 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.296 -4.667 16.322 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.768 -4.122 14.742 1.00 0.00 H new ATOM 78 N CYS A 7 -2.938 -2.635 14.282 1.00 0.00 N ATOM 79 CA CYS A 7 -3.813 -1.477 14.235 1.00 0.00 C ATOM 80 C CYS A 7 -5.033 -1.760 15.113 1.00 0.00 C ATOM 81 O CYS A 7 -5.183 -2.864 15.637 1.00 0.00 O ATOM 82 CB CYS A 7 -4.212 -1.128 12.800 1.00 0.00 C ATOM 83 SG CYS A 7 -2.845 -0.507 11.753 1.00 0.00 S ATOM 0 H CYS A 7 -2.645 -2.985 13.370 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.285 -0.604 14.619 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.637 -2.015 12.330 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.999 -0.375 12.830 1.00 0.00 H new ATOM 88 N LEU A 8 -5.875 -0.745 15.248 1.00 0.00 N ATOM 89 CA LEU A 8 -7.077 -0.872 16.055 1.00 0.00 C ATOM 90 C LEU A 8 -8.153 -1.599 15.247 1.00 0.00 C ATOM 91 O LEU A 8 -8.680 -2.620 15.687 1.00 0.00 O ATOM 92 CB LEU A 8 -7.519 0.497 16.574 1.00 0.00 C ATOM 93 CG LEU A 8 -8.866 0.537 17.299 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.843 -0.351 18.545 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.270 1.975 17.628 1.00 0.00 C ATOM 0 H LEU A 8 -5.748 0.168 14.812 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.880 -1.476 16.941 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.752 0.871 17.253 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.562 1.186 15.731 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.626 0.135 16.630 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.812 -0.305 19.042 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.633 -1.380 18.254 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.068 -0.001 19.227 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.231 1.974 18.143 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.514 2.427 18.270 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.353 2.550 16.706 1.00 0.00 H new ATOM 107 N ALA A 9 -8.446 -1.047 14.079 1.00 0.00 N ATOM 108 CA ALA A 9 -9.450 -1.631 13.205 1.00 0.00 C ATOM 109 C ALA A 9 -9.900 -0.586 12.182 1.00 0.00 C ATOM 110 O ALA A 9 -10.713 0.284 12.494 1.00 0.00 O ATOM 111 CB ALA A 9 -10.612 -2.162 14.047 1.00 0.00 C ATOM 0 H ALA A 9 -8.006 -0.201 13.717 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.035 -2.474 12.653 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.365 -2.600 13.392 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.244 -2.922 14.736 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.055 -1.343 14.613 1.00 0.00 H new ATOM 117 N GLY A 10 -9.353 -0.706 10.982 1.00 0.00 N ATOM 118 CA GLY A 10 -9.688 0.217 9.911 1.00 0.00 C ATOM 119 C GLY A 10 -8.459 1.012 9.468 1.00 0.00 C ATOM 120 O GLY A 10 -8.272 1.259 8.277 1.00 0.00 O ATOM 0 H GLY A 10 -8.680 -1.429 10.727 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.093 -0.336 9.063 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.467 0.902 10.247 1.00 0.00 H new ATOM 124 N TYR A 11 -7.653 1.390 10.448 1.00 0.00 N ATOM 125 CA TYR A 11 -6.447 2.152 10.175 1.00 0.00 C ATOM 126 C TYR A 11 -5.531 1.400 9.207 1.00 0.00 C ATOM 127 O TYR A 11 -5.613 0.178 9.092 1.00 0.00 O ATOM 128 CB TYR A 11 -5.731 2.308 11.518 1.00 0.00 C ATOM 129 CG TYR A 11 -6.456 3.226 12.505 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.426 2.712 13.341 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.137 4.567 12.560 1.00 0.00 C ATOM 132 CE1 TYR A 11 -8.107 3.576 14.270 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.819 5.432 13.489 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.770 4.893 14.298 1.00 0.00 C ATOM 135 OH TYR A 11 -8.413 5.709 15.176 1.00 0.00 O ATOM 0 H TYR A 11 -7.812 1.182 11.434 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.695 3.111 9.720 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.613 1.324 11.972 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.729 2.700 11.341 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.674 1.662 13.299 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.376 4.968 11.907 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.868 3.187 14.930 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.580 6.484 13.542 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.069 6.622 15.086 1.00 0.00 H new ATOM 145 N MET A 12 -4.678 2.161 8.536 1.00 0.00 N ATOM 146 CA MET A 12 -3.748 1.581 7.582 1.00 0.00 C ATOM 147 C MET A 12 -2.306 1.711 8.075 1.00 0.00 C ATOM 148 O MET A 12 -2.031 2.460 9.013 1.00 0.00 O ATOM 149 CB MET A 12 -3.892 2.289 6.234 1.00 0.00 C ATOM 150 CG MET A 12 -3.664 3.794 6.377 1.00 0.00 C ATOM 151 SD MET A 12 -2.516 4.359 5.132 1.00 0.00 S ATOM 152 CE MET A 12 -3.332 5.860 4.617 1.00 0.00 C ATOM 0 H MET A 12 -4.612 3.174 8.634 1.00 0.00 H new ATOM 0 HA MET A 12 -3.981 0.522 7.473 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.176 1.875 5.524 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.887 2.105 5.827 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.611 4.325 6.278 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.275 4.018 7.370 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.745 6.344 3.837 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.323 5.621 4.230 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.428 6.533 5.469 1.00 0.00 H new ATOM 162 N ARG A 13 -1.422 0.971 7.423 1.00 0.00 N ATOM 163 CA ARG A 13 -0.014 0.994 7.783 1.00 0.00 C ATOM 164 C ARG A 13 0.790 1.761 6.731 1.00 0.00 C ATOM 165 O ARG A 13 0.990 1.273 5.620 1.00 0.00 O ATOM 166 CB ARG A 13 0.545 -0.424 7.908 1.00 0.00 C ATOM 167 CG ARG A 13 -0.178 -1.204 9.008 1.00 0.00 C ATOM 168 CD ARG A 13 0.816 -1.768 10.025 1.00 0.00 C ATOM 169 NE ARG A 13 0.627 -3.229 10.162 1.00 0.00 N ATOM 170 CZ ARG A 13 1.219 -4.140 9.378 1.00 0.00 C ATOM 171 NH1 ARG A 13 2.043 -3.746 8.397 1.00 0.00 N ATOM 172 NH2 ARG A 13 0.989 -5.445 9.575 1.00 0.00 N ATOM 0 H ARG A 13 -1.653 0.351 6.647 1.00 0.00 H new ATOM 0 HA ARG A 13 0.074 1.493 8.748 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.438 -0.946 6.957 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.611 -0.380 8.129 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.890 -0.551 9.513 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.751 -2.018 8.565 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.836 -1.553 9.706 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.675 -1.283 10.991 1.00 0.00 H new ATOM 0 HE ARG A 13 0.007 -3.564 10.900 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.219 -2.753 8.247 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.494 -4.440 7.800 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.363 -5.745 10.322 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.440 -6.138 8.978 1.00 0.00 H new ATOM 186 N THR A 14 1.228 2.949 7.120 1.00 0.00 N ATOM 187 CA THR A 14 2.007 3.788 6.226 1.00 0.00 C ATOM 188 C THR A 14 3.317 3.094 5.848 1.00 0.00 C ATOM 189 O THR A 14 3.396 1.866 5.850 1.00 0.00 O ATOM 190 CB THR A 14 2.212 5.143 6.907 1.00 0.00 C ATOM 191 OG1 THR A 14 3.060 4.849 8.014 1.00 0.00 O ATOM 192 CG2 THR A 14 0.931 5.675 7.551 1.00 0.00 C ATOM 0 H THR A 14 1.058 3.350 8.042 1.00 0.00 H new ATOM 0 HA THR A 14 1.482 3.957 5.286 1.00 0.00 H new ATOM 0 HB THR A 14 2.577 5.865 6.176 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.513 5.668 8.306 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.132 6.638 8.020 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.163 5.797 6.787 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.583 4.970 8.306 1.00 0.00 H new ATOM 200 N ALA A 15 4.312 3.909 5.530 1.00 0.00 N ATOM 201 CA ALA A 15 5.614 3.388 5.150 1.00 0.00 C ATOM 202 C ALA A 15 6.568 3.492 6.342 1.00 0.00 C ATOM 203 O ALA A 15 7.770 3.276 6.200 1.00 0.00 O ATOM 204 CB ALA A 15 6.128 4.145 3.924 1.00 0.00 C ATOM 0 H ALA A 15 4.243 4.927 5.528 1.00 0.00 H new ATOM 0 HA ALA A 15 5.542 2.335 4.877 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.105 3.755 3.638 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.430 4.015 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.216 5.205 4.162 1.00 0.00 H new ATOM 210 N ASP A 16 5.995 3.822 7.490 1.00 0.00 N ATOM 211 CA ASP A 16 6.779 3.958 8.706 1.00 0.00 C ATOM 212 C ASP A 16 6.360 2.874 9.701 1.00 0.00 C ATOM 213 O ASP A 16 7.085 2.586 10.652 1.00 0.00 O ATOM 214 CB ASP A 16 6.546 5.320 9.363 1.00 0.00 C ATOM 215 CG ASP A 16 7.635 6.361 9.099 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.821 5.988 9.232 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.258 7.506 8.769 1.00 0.00 O ATOM 0 H ASP A 16 4.997 3.999 7.604 1.00 0.00 H new ATOM 0 HA ASP A 16 7.832 3.862 8.441 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.593 5.717 9.013 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.455 5.176 10.440 1.00 0.00 H new ATOM 222 N GLY A 17 5.192 2.303 9.449 1.00 0.00 N ATOM 223 CA GLY A 17 4.669 1.257 10.311 1.00 0.00 C ATOM 224 C GLY A 17 3.651 1.823 11.303 1.00 0.00 C ATOM 225 O GLY A 17 3.134 1.096 12.150 1.00 0.00 O ATOM 0 H GLY A 17 4.593 2.545 8.660 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.200 0.482 9.705 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.488 0.785 10.854 1.00 0.00 H new ATOM 229 N ARG A 18 3.394 3.115 11.165 1.00 0.00 N ATOM 230 CA ARG A 18 2.448 3.788 12.039 1.00 0.00 C ATOM 231 C ARG A 18 1.024 3.630 11.502 1.00 0.00 C ATOM 232 O ARG A 18 0.721 4.077 10.397 1.00 0.00 O ATOM 233 CB ARG A 18 2.776 5.277 12.165 1.00 0.00 C ATOM 234 CG ARG A 18 2.322 6.045 10.923 1.00 0.00 C ATOM 235 CD ARG A 18 3.134 7.330 10.745 1.00 0.00 C ATOM 236 NE ARG A 18 2.734 8.326 11.764 1.00 0.00 N ATOM 237 CZ ARG A 18 3.502 9.353 12.152 1.00 0.00 C ATOM 238 NH1 ARG A 18 4.715 9.526 11.609 1.00 0.00 N ATOM 239 NH2 ARG A 18 3.057 10.208 13.083 1.00 0.00 N ATOM 0 H ARG A 18 3.825 3.714 10.461 1.00 0.00 H new ATOM 0 HA ARG A 18 2.522 3.327 13.024 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.288 5.687 13.049 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.849 5.406 12.305 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.434 5.415 10.041 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.263 6.289 11.009 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.198 7.113 10.835 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.975 7.735 9.746 1.00 0.00 H new ATOM 0 HE ARG A 18 1.817 8.224 12.198 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.054 8.876 10.900 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.299 10.308 11.905 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.134 10.077 13.496 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.642 10.990 13.378 1.00 0.00 H new ATOM 253 N CYS A 19 0.189 2.994 12.310 1.00 0.00 N ATOM 254 CA CYS A 19 -1.195 2.772 11.930 1.00 0.00 C ATOM 255 C CYS A 19 -1.868 4.134 11.745 1.00 0.00 C ATOM 256 O CYS A 19 -2.138 4.833 12.721 1.00 0.00 O ATOM 257 CB CYS A 19 -1.931 1.905 12.954 1.00 0.00 C ATOM 258 SG CYS A 19 -1.344 0.176 13.061 1.00 0.00 S ATOM 0 H CYS A 19 0.444 2.625 13.226 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.232 2.220 10.991 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.835 2.368 13.936 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.993 1.899 12.707 1.00 0.00 H new ATOM 263 N LYS A 20 -2.119 4.470 10.489 1.00 0.00 N ATOM 264 CA LYS A 20 -2.756 5.736 10.166 1.00 0.00 C ATOM 265 C LYS A 20 -4.238 5.496 9.872 1.00 0.00 C ATOM 266 O LYS A 20 -4.667 4.354 9.720 1.00 0.00 O ATOM 267 CB LYS A 20 -2.009 6.436 9.029 1.00 0.00 C ATOM 268 CG LYS A 20 -1.303 7.697 9.531 1.00 0.00 C ATOM 269 CD LYS A 20 -0.551 8.394 8.395 1.00 0.00 C ATOM 270 CE LYS A 20 -0.851 9.895 8.379 1.00 0.00 C ATOM 271 NZ LYS A 20 -2.010 10.182 7.504 1.00 0.00 N ATOM 0 H LYS A 20 -1.893 3.888 9.682 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.706 6.416 11.016 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.278 5.754 8.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.710 6.698 8.236 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.035 8.381 9.961 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.606 7.435 10.327 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.521 8.235 8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.836 7.952 7.440 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.058 10.242 9.392 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.023 10.443 8.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.296 11.175 7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.747 10.012 6.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.803 9.561 7.763 1.00 0.00 H new ATOM 285 N PRO A 21 -5.000 6.620 9.799 1.00 0.00 N ATOM 286 CA PRO A 21 -6.425 6.543 9.527 1.00 0.00 C ATOM 287 C PRO A 21 -6.686 6.228 8.052 1.00 0.00 C ATOM 288 O PRO A 21 -5.938 6.666 7.179 1.00 0.00 O ATOM 289 CB PRO A 21 -6.981 7.891 9.955 1.00 0.00 C ATOM 290 CG PRO A 21 -5.790 8.834 10.013 1.00 0.00 C ATOM 291 CD PRO A 21 -4.526 7.990 9.972 1.00 0.00 C ATOM 0 HA PRO A 21 -6.914 5.735 10.071 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.728 8.248 9.246 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.471 7.821 10.926 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.812 9.529 9.174 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.820 9.432 10.924 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.876 8.291 9.151 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.949 8.096 10.891 1.00 0.00 H new ATOM 299 N THR A 22 -7.749 5.473 7.820 1.00 0.00 N ATOM 300 CA THR A 22 -8.118 5.095 6.466 1.00 0.00 C ATOM 301 C THR A 22 -9.488 5.672 6.105 1.00 0.00 C ATOM 302 O THR A 22 -10.045 5.349 5.058 1.00 0.00 O ATOM 303 CB THR A 22 -8.056 3.569 6.368 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.661 3.277 6.381 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.532 3.051 5.010 1.00 0.00 C ATOM 0 H THR A 22 -8.367 5.112 8.547 1.00 0.00 H new ATOM 0 HA THR A 22 -7.423 5.511 5.736 1.00 0.00 H new ATOM 0 HB THR A 22 -8.664 3.129 7.158 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.257 3.573 5.539 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.468 1.963 4.993 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.565 3.356 4.846 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.902 3.464 4.222 1.00 0.00 H new ATOM 313 N PHE A 23 -9.990 6.517 6.995 1.00 0.00 N ATOM 314 CA PHE A 23 -11.286 7.142 6.783 1.00 0.00 C ATOM 315 C PHE A 23 -11.129 8.629 6.458 1.00 0.00 C ATOM 316 O PHE A 23 -10.090 9.224 6.739 1.00 0.00 O ATOM 317 CB PHE A 23 -12.070 6.998 8.089 1.00 0.00 C ATOM 318 CG PHE A 23 -11.362 7.591 9.309 1.00 0.00 C ATOM 319 CD1 PHE A 23 -11.570 8.890 9.651 1.00 0.00 C ATOM 320 CD2 PHE A 23 -10.524 6.817 10.051 1.00 0.00 C ATOM 321 CE1 PHE A 23 -10.912 9.440 10.784 1.00 0.00 C ATOM 322 CE2 PHE A 23 -9.868 7.367 11.184 1.00 0.00 C ATOM 323 CZ PHE A 23 -10.076 8.667 11.526 1.00 0.00 C ATOM 0 H PHE A 23 -9.524 6.783 7.862 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.798 6.666 5.947 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -13.040 7.482 7.974 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.261 5.940 8.271 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -12.235 9.504 9.062 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.358 5.785 9.778 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -11.076 10.472 11.055 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.204 6.753 11.774 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.577 9.085 12.388 1.00 0.00 H new TER 333 PHE A 23