USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 3 GLN : amide:sc= 0.729 K(o=0.73,f=-0.27) USER MOD Single : A 4 LYS NZ :NH3+ -173:sc=-0.00405 (180deg=-0.0462) USER MOD Single : A 6 MET CE :methyl 145:sc= -0.0779 (180deg=-0.424) USER MOD Single : A 8 THR OG1 : rot 163:sc= 1.03 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0138 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 82:sc= 0.174 USER MOD Single : A 17 LYS NZ :NH3+ 173:sc= -0.0011 (180deg=-0.0661) USER MOD Single : A 19 MET CE :methyl -134:sc= -1.38 (180deg=-2.34) USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0126) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -6.131 0.693 2.216 1.00 0.00 N ATOM 35 CA GLN A 3 -4.947 0.957 3.011 1.00 0.00 C ATOM 36 C GLN A 3 -4.253 2.232 2.594 1.00 0.00 C ATOM 37 O GLN A 3 -4.161 2.550 1.402 1.00 0.00 O ATOM 38 CB GLN A 3 -3.968 -0.220 3.000 1.00 0.00 C ATOM 39 CG GLN A 3 -4.572 -1.527 3.481 1.00 0.00 C ATOM 40 CD GLN A 3 -5.146 -1.415 4.869 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.319 -1.092 5.051 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.348 -1.679 5.853 1.00 0.00 N ATOM 0 HA GLN A 3 -5.295 1.088 4.035 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.591 -0.357 1.987 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.112 0.026 3.628 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.356 -1.838 2.790 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.808 -2.304 3.468 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.381 -1.944 5.668 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.687 -1.622 6.814 1.00 0.00 H new ATOM 51 N LYS A 4 -3.802 2.959 3.586 1.00 0.00 N ATOM 52 CA LYS A 4 -3.097 4.211 3.411 1.00 0.00 C ATOM 53 C LYS A 4 -1.595 3.922 3.431 1.00 0.00 C ATOM 54 O LYS A 4 -1.196 2.837 3.847 1.00 0.00 O ATOM 55 CB LYS A 4 -3.463 5.141 4.572 1.00 0.00 C ATOM 56 CG LYS A 4 -4.967 5.245 4.816 1.00 0.00 C ATOM 57 CD LYS A 4 -5.297 6.169 5.967 1.00 0.00 C ATOM 58 CE LYS A 4 -6.777 6.107 6.324 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.663 6.453 5.193 1.00 0.00 N ATOM 0 H LYS A 4 -3.916 2.692 4.564 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.368 4.684 2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.979 4.783 5.481 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.066 6.136 4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.456 5.606 3.911 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.369 4.253 5.022 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.700 5.896 6.837 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.027 7.192 5.703 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.018 5.103 6.672 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.973 6.788 7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.646 6.509 5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.379 7.372 4.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.588 5.722 4.457 1.00 0.00 H new ATOM 73 N TRP A 5 -0.767 4.902 3.051 1.00 0.00 N ATOM 74 CA TRP A 5 0.716 4.724 3.008 1.00 0.00 C ATOM 75 C TRP A 5 1.263 4.464 4.401 1.00 0.00 C ATOM 76 O TRP A 5 2.334 3.890 4.578 1.00 0.00 O ATOM 77 CB TRP A 5 1.424 5.973 2.419 1.00 0.00 C ATOM 78 CG TRP A 5 1.457 7.170 3.340 1.00 0.00 C ATOM 79 CD1 TRP A 5 0.451 8.038 3.594 1.00 0.00 C ATOM 80 CD2 TRP A 5 2.565 7.613 4.139 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.857 8.993 4.480 1.00 0.00 N ATOM 82 CE2 TRP A 5 2.146 8.754 4.833 1.00 0.00 C ATOM 83 CE3 TRP A 5 3.865 7.153 4.330 1.00 0.00 C ATOM 84 CZ2 TRP A 5 2.976 9.443 5.703 1.00 0.00 C ATOM 85 CZ3 TRP A 5 4.689 7.836 5.196 1.00 0.00 C ATOM 86 CH2 TRP A 5 4.241 8.967 5.871 1.00 0.00 C ATOM 0 H TRP A 5 -1.083 5.829 2.767 1.00 0.00 H new ATOM 0 HA TRP A 5 0.916 3.868 2.364 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.447 5.704 2.157 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.922 6.257 1.494 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.535 7.983 3.157 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.283 9.764 4.823 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.221 6.277 3.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.633 10.323 6.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 5.699 7.488 5.354 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.912 9.480 6.544 1.00 0.00 H new ATOM 97 N MET A 6 0.514 4.910 5.374 1.00 0.00 N ATOM 98 CA MET A 6 0.869 4.783 6.753 1.00 0.00 C ATOM 99 C MET A 6 0.588 3.356 7.248 1.00 0.00 C ATOM 100 O MET A 6 1.138 2.893 8.245 1.00 0.00 O ATOM 101 CB MET A 6 0.085 5.818 7.566 1.00 0.00 C ATOM 102 CG MET A 6 0.336 5.771 9.058 1.00 0.00 C ATOM 103 SD MET A 6 -0.452 7.134 9.950 1.00 0.00 S ATOM 104 CE MET A 6 -2.177 6.881 9.526 1.00 0.00 C ATOM 0 H MET A 6 -0.378 5.381 5.222 1.00 0.00 H new ATOM 0 HA MET A 6 1.936 4.969 6.879 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.336 6.814 7.200 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.980 5.671 7.385 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.032 4.824 9.453 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.410 5.797 9.241 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.804 7.153 10.375 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.436 7.503 8.669 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.340 5.833 9.276 1.00 0.00 H new ATOM 114 N TRP A 7 -0.236 2.663 6.516 1.00 0.00 N ATOM 115 CA TRP A 7 -0.641 1.317 6.862 1.00 0.00 C ATOM 116 C TRP A 7 0.094 0.311 5.974 1.00 0.00 C ATOM 117 O TRP A 7 0.827 0.693 5.048 1.00 0.00 O ATOM 118 CB TRP A 7 -2.170 1.148 6.716 1.00 0.00 C ATOM 119 CG TRP A 7 -3.015 2.035 7.619 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.597 2.816 8.670 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.435 2.206 7.549 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.674 3.469 9.230 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.806 3.108 8.562 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.426 1.690 6.722 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.123 3.497 8.762 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.732 2.076 6.925 1.00 0.00 C ATOM 127 CH2 TRP A 7 -7.068 2.972 7.936 1.00 0.00 C ATOM 0 H TRP A 7 -0.653 3.013 5.653 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.380 1.131 7.904 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.443 1.348 5.680 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.424 0.107 6.917 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.575 2.905 9.007 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.631 4.117 10.016 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.175 0.997 5.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.388 4.192 9.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.509 1.677 6.289 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.101 3.257 8.068 1.00 0.00 H new ATOM 138 N THR A 8 -0.057 -0.940 6.265 1.00 0.00 N ATOM 139 CA THR A 8 0.568 -1.987 5.505 1.00 0.00 C ATOM 140 C THR A 8 -0.537 -2.754 4.747 1.00 0.00 C ATOM 141 O THR A 8 -1.730 -2.502 5.012 1.00 0.00 O ATOM 142 CB THR A 8 1.341 -2.923 6.476 1.00 0.00 C ATOM 143 OG1 THR A 8 0.451 -3.470 7.466 1.00 0.00 O ATOM 144 CG2 THR A 8 2.450 -2.153 7.195 1.00 0.00 C ATOM 0 H THR A 8 -0.623 -1.273 7.045 1.00 0.00 H new ATOM 0 HA THR A 8 1.279 -1.584 4.784 1.00 0.00 H new ATOM 0 HB THR A 8 1.775 -3.729 5.884 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.871 -4.248 7.889 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.980 -2.824 7.870 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.148 -1.751 6.461 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.013 -1.334 7.767 1.00 0.00 H new ATOM 152 N CYS A 9 -0.213 -3.655 3.804 1.00 0.00 N ATOM 153 CA CYS A 9 -1.308 -4.362 3.151 1.00 0.00 C ATOM 154 C CYS A 9 -1.053 -5.850 3.065 1.00 0.00 C ATOM 155 O CYS A 9 0.014 -6.334 3.483 1.00 0.00 O ATOM 156 CB CYS A 9 -1.638 -3.761 1.790 1.00 0.00 C ATOM 157 SG CYS A 9 -0.258 -3.756 0.624 1.00 0.00 S ATOM 0 H CYS A 9 0.730 -3.895 3.498 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.189 -4.231 3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.467 -4.317 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.982 -2.736 1.932 1.00 0.00 H new ATOM 162 N ASP A 10 -2.023 -6.575 2.542 1.00 0.00 N ATOM 163 CA ASP A 10 -1.986 -8.028 2.458 1.00 0.00 C ATOM 164 C ASP A 10 -2.708 -8.448 1.214 1.00 0.00 C ATOM 165 O ASP A 10 -2.962 -7.618 0.337 1.00 0.00 O ATOM 166 CB ASP A 10 -2.700 -8.667 3.660 1.00 0.00 C ATOM 167 CG ASP A 10 -1.962 -8.568 4.960 1.00 0.00 C ATOM 168 OD1 ASP A 10 -1.240 -9.510 5.315 1.00 0.00 O ATOM 169 OD2 ASP A 10 -2.118 -7.573 5.667 1.00 0.00 O ATOM 0 H ASP A 10 -2.875 -6.167 2.156 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.945 -8.351 2.448 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.676 -8.196 3.777 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.879 -9.720 3.440 1.00 0.00 H new ATOM 174 N SER A 11 -3.045 -9.715 1.129 1.00 0.00 N ATOM 175 CA SER A 11 -3.800 -10.225 0.023 1.00 0.00 C ATOM 176 C SER A 11 -5.228 -9.694 0.083 1.00 0.00 C ATOM 177 O SER A 11 -5.784 -9.261 -0.928 1.00 0.00 O ATOM 178 CB SER A 11 -3.769 -11.753 0.051 1.00 0.00 C ATOM 179 OG SER A 11 -4.116 -12.247 1.344 1.00 0.00 O ATOM 0 H SER A 11 -2.800 -10.416 1.829 1.00 0.00 H new ATOM 0 HA SER A 11 -3.359 -9.891 -0.916 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.462 -12.148 -0.691 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.774 -12.105 -0.222 1.00 0.00 H new ATOM 0 HG SER A 11 -4.091 -13.227 1.337 1.00 0.00 H new ATOM 185 N GLU A 12 -5.803 -9.696 1.276 1.00 0.00 N ATOM 186 CA GLU A 12 -7.152 -9.222 1.444 1.00 0.00 C ATOM 187 C GLU A 12 -7.193 -7.735 1.742 1.00 0.00 C ATOM 188 O GLU A 12 -8.077 -7.036 1.260 1.00 0.00 O ATOM 189 CB GLU A 12 -7.895 -10.006 2.502 1.00 0.00 C ATOM 190 CG GLU A 12 -7.999 -11.486 2.202 1.00 0.00 C ATOM 191 CD GLU A 12 -8.873 -12.183 3.187 1.00 0.00 C ATOM 192 OE1 GLU A 12 -8.375 -12.606 4.241 1.00 0.00 O ATOM 193 OE2 GLU A 12 -10.101 -12.278 2.945 1.00 0.00 O ATOM 0 H GLU A 12 -5.353 -10.020 2.132 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.662 -9.383 0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.392 -9.873 3.460 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.899 -9.595 2.609 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.397 -11.627 1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.005 -11.932 2.217 1.00 0.00 H new ATOM 200 N ARG A 13 -6.259 -7.240 2.554 1.00 0.00 N ATOM 201 CA ARG A 13 -6.218 -5.805 2.797 1.00 0.00 C ATOM 202 C ARG A 13 -5.684 -5.109 1.559 1.00 0.00 C ATOM 203 O ARG A 13 -4.501 -5.238 1.223 1.00 0.00 O ATOM 204 CB ARG A 13 -5.391 -5.427 4.035 1.00 0.00 C ATOM 205 CG ARG A 13 -5.942 -5.960 5.351 1.00 0.00 C ATOM 206 CD ARG A 13 -5.204 -5.364 6.544 1.00 0.00 C ATOM 207 NE ARG A 13 -3.763 -5.640 6.504 1.00 0.00 N ATOM 208 CZ ARG A 13 -2.801 -4.894 7.067 1.00 0.00 C ATOM 209 NH1 ARG A 13 -3.099 -3.817 7.771 1.00 0.00 N ATOM 210 NH2 ARG A 13 -1.543 -5.256 6.930 1.00 0.00 N ATOM 0 H ARG A 13 -5.548 -7.789 3.037 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.235 -5.474 3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.375 -5.799 3.904 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.328 -4.341 4.096 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.004 -5.726 5.424 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.853 -7.046 5.371 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.364 -4.286 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.623 -5.767 7.466 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.466 -6.476 6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.073 -3.541 7.893 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.355 -3.261 8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.309 -6.096 6.400 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.802 -4.697 7.353 1.00 0.00 H new ATOM 224 N LYS A 14 -6.549 -4.374 0.910 1.00 0.00 N ATOM 225 CA LYS A 14 -6.259 -3.751 -0.362 1.00 0.00 C ATOM 226 C LYS A 14 -5.571 -2.430 -0.173 1.00 0.00 C ATOM 227 O LYS A 14 -6.058 -1.568 0.561 1.00 0.00 O ATOM 228 CB LYS A 14 -7.549 -3.535 -1.159 1.00 0.00 C ATOM 229 CG LYS A 14 -8.282 -4.811 -1.566 1.00 0.00 C ATOM 230 CD LYS A 14 -9.591 -4.499 -2.306 1.00 0.00 C ATOM 231 CE LYS A 14 -9.344 -3.718 -3.597 1.00 0.00 C ATOM 232 NZ LYS A 14 -10.601 -3.368 -4.292 1.00 0.00 N ATOM 0 H LYS A 14 -7.491 -4.186 1.253 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.597 -4.420 -0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.225 -2.920 -0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.311 -2.969 -2.059 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.637 -5.414 -2.205 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.498 -5.406 -0.679 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.108 -5.430 -2.538 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.248 -3.924 -1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.793 -2.806 -3.367 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.717 -4.311 -4.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.382 -2.840 -5.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.116 -4.238 -4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.190 -2.780 -3.669 1.00 0.00 H new ATOM 246 N CYS A 15 -4.454 -2.263 -0.816 1.00 0.00 N ATOM 247 CA CYS A 15 -3.743 -1.017 -0.742 1.00 0.00 C ATOM 248 C CYS A 15 -4.164 -0.174 -1.915 1.00 0.00 C ATOM 249 O CYS A 15 -4.378 -0.699 -3.012 1.00 0.00 O ATOM 250 CB CYS A 15 -2.240 -1.240 -0.748 1.00 0.00 C ATOM 251 SG CYS A 15 -1.258 0.237 -0.344 1.00 0.00 S ATOM 0 H CYS A 15 -4.013 -2.974 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.983 -0.509 0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.999 -2.028 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.943 -1.601 -1.733 1.00 0.00 H new ATOM 256 N CYS A 16 -4.303 1.094 -1.704 1.00 0.00 N ATOM 257 CA CYS A 16 -4.788 1.980 -2.737 1.00 0.00 C ATOM 258 C CYS A 16 -3.761 2.148 -3.867 1.00 0.00 C ATOM 259 O CYS A 16 -2.537 2.158 -3.632 1.00 0.00 O ATOM 260 CB CYS A 16 -5.158 3.341 -2.149 1.00 0.00 C ATOM 261 SG CYS A 16 -6.474 3.347 -0.862 1.00 0.00 S ATOM 0 H CYS A 16 -4.088 1.553 -0.819 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.682 1.526 -3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.259 3.784 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.475 3.991 -2.965 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.957 3.032 0.289 1.00 0.00 H new ATOM 266 N LYS A 17 -4.253 2.235 -5.092 1.00 0.00 N ATOM 267 CA LYS A 17 -3.402 2.461 -6.240 1.00 0.00 C ATOM 268 C LYS A 17 -2.748 3.814 -6.122 1.00 0.00 C ATOM 269 O LYS A 17 -3.374 4.779 -5.683 1.00 0.00 O ATOM 270 CB LYS A 17 -4.182 2.317 -7.538 1.00 0.00 C ATOM 271 CG LYS A 17 -4.597 0.887 -7.824 1.00 0.00 C ATOM 272 CD LYS A 17 -5.465 0.784 -9.059 1.00 0.00 C ATOM 273 CE LYS A 17 -5.710 -0.670 -9.450 1.00 0.00 C ATOM 274 NZ LYS A 17 -6.296 -1.475 -8.355 1.00 0.00 N ATOM 0 H LYS A 17 -5.245 2.151 -5.314 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.620 1.702 -6.262 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.071 2.945 -7.493 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.573 2.685 -8.364 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.707 0.271 -7.954 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.139 0.488 -6.966 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.419 1.279 -8.877 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.987 1.309 -9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.376 -0.701 -10.312 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.767 -1.121 -9.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.549 -2.418 -8.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.603 -1.572 -7.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.149 -1.002 -7.994 1.00 0.00 H new ATOM 288 N GLY A 18 -1.514 3.878 -6.494 1.00 0.00 N ATOM 289 CA GLY A 18 -0.719 5.049 -6.260 1.00 0.00 C ATOM 290 C GLY A 18 0.341 4.692 -5.256 1.00 0.00 C ATOM 291 O GLY A 18 1.303 5.445 -5.010 1.00 0.00 O ATOM 0 H GLY A 18 -1.022 3.122 -6.970 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.265 5.394 -7.189 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.340 5.864 -5.887 1.00 0.00 H new ATOM 295 N MET A 19 0.126 3.543 -4.653 1.00 0.00 N ATOM 296 CA MET A 19 1.034 2.919 -3.752 1.00 0.00 C ATOM 297 C MET A 19 1.264 1.505 -4.222 1.00 0.00 C ATOM 298 O MET A 19 0.482 0.972 -5.034 1.00 0.00 O ATOM 299 CB MET A 19 0.477 2.922 -2.327 1.00 0.00 C ATOM 300 CG MET A 19 0.482 4.289 -1.678 1.00 0.00 C ATOM 301 SD MET A 19 -0.351 4.349 -0.097 1.00 0.00 S ATOM 302 CE MET A 19 -2.028 3.994 -0.570 1.00 0.00 C ATOM 0 H MET A 19 -0.729 3.005 -4.793 1.00 0.00 H new ATOM 0 HA MET A 19 1.975 3.470 -3.737 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.544 2.541 -2.344 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.063 2.236 -1.715 1.00 0.00 H new ATOM 0 HG2 MET A 19 1.514 4.613 -1.545 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.009 5.002 -2.353 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.701 4.697 -0.079 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.129 4.090 -1.651 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.283 2.977 -0.270 1.00 0.00 H new ATOM 312 N VAL A 20 2.299 0.911 -3.736 1.00 0.00 N ATOM 313 CA VAL A 20 2.655 -0.436 -4.070 1.00 0.00 C ATOM 314 C VAL A 20 2.313 -1.286 -2.876 1.00 0.00 C ATOM 315 O VAL A 20 2.691 -0.953 -1.739 1.00 0.00 O ATOM 316 CB VAL A 20 4.183 -0.557 -4.368 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.566 -1.979 -4.769 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.608 0.431 -5.445 1.00 0.00 C ATOM 0 H VAL A 20 2.941 1.354 -3.079 1.00 0.00 H new ATOM 0 HA VAL A 20 2.118 -0.754 -4.963 1.00 0.00 H new ATOM 0 HB VAL A 20 4.713 -0.315 -3.447 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.637 -2.025 -4.969 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.318 -2.665 -3.959 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.017 -2.264 -5.666 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.676 0.326 -5.634 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.056 0.229 -6.363 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.397 1.447 -5.111 1.00 0.00 H new ATOM 328 N CYS A 21 1.586 -2.340 -3.112 1.00 0.00 N ATOM 329 CA CYS A 21 1.143 -3.190 -2.053 1.00 0.00 C ATOM 330 C CYS A 21 2.201 -4.227 -1.769 1.00 0.00 C ATOM 331 O CYS A 21 2.733 -4.859 -2.692 1.00 0.00 O ATOM 332 CB CYS A 21 -0.186 -3.867 -2.409 1.00 0.00 C ATOM 333 SG CYS A 21 -0.964 -4.753 -1.005 1.00 0.00 S ATOM 0 H CYS A 21 1.286 -2.631 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 21 0.979 -2.584 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.880 -3.112 -2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.017 -4.572 -3.223 1.00 0.00 H new ATOM 338 N ARG A 22 2.527 -4.381 -0.513 1.00 0.00 N ATOM 339 CA ARG A 22 3.501 -5.317 -0.076 1.00 0.00 C ATOM 340 C ARG A 22 3.379 -5.370 1.451 1.00 0.00 C ATOM 341 O ARG A 22 2.281 -5.024 2.019 1.00 0.00 O ATOM 342 CB ARG A 22 4.908 -4.822 -0.501 1.00 0.00 C ATOM 343 CG ARG A 22 5.927 -5.924 -0.764 1.00 0.00 C ATOM 344 CD ARG A 22 5.530 -6.769 -1.969 1.00 0.00 C ATOM 345 NE ARG A 22 6.512 -7.817 -2.265 1.00 0.00 N ATOM 346 CZ ARG A 22 6.434 -8.673 -3.304 1.00 0.00 C ATOM 347 NH1 ARG A 22 5.446 -8.567 -4.191 1.00 0.00 N ATOM 348 NH2 ARG A 22 7.350 -9.619 -3.464 1.00 0.00 N ATOM 0 H ARG A 22 2.107 -3.842 0.244 1.00 0.00 H new ATOM 0 HA ARG A 22 3.353 -6.306 -0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.807 -4.219 -1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.297 -4.167 0.279 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.908 -5.482 -0.935 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.013 -6.560 0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.558 -7.227 -1.784 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.417 -6.124 -2.840 1.00 0.00 H new ATOM 0 HE ARG A 22 7.313 -7.905 -1.639 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.743 -7.835 -4.086 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.392 -9.217 -4.975 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.119 -9.702 -2.799 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.285 -10.263 -4.252 1.00 0.00 H new ATOM 362 N LEU A 23 4.473 -5.774 2.114 1.00 0.00 N ATOM 363 CA LEU A 23 4.568 -5.841 3.563 1.00 0.00 C ATOM 364 C LEU A 23 4.062 -4.528 4.157 1.00 0.00 C ATOM 365 O LEU A 23 3.372 -4.532 5.153 1.00 0.00 O ATOM 366 CB LEU A 23 6.039 -6.167 3.970 1.00 0.00 C ATOM 367 CG LEU A 23 6.353 -6.503 5.457 1.00 0.00 C ATOM 368 CD1 LEU A 23 7.738 -7.119 5.557 1.00 0.00 C ATOM 369 CD2 LEU A 23 6.308 -5.266 6.352 1.00 0.00 C ATOM 0 H LEU A 23 5.328 -6.067 1.640 1.00 0.00 H new ATOM 0 HA LEU A 23 3.942 -6.640 3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.368 -7.012 3.365 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.655 -5.313 3.688 1.00 0.00 H new ATOM 0 HG LEU A 23 5.588 -7.200 5.798 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.957 -7.354 6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.774 -8.033 4.964 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.478 -6.413 5.181 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.534 -5.552 7.379 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.045 -4.540 6.007 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.314 -4.822 6.309 1.00 0.00 H new ATOM 381 N TRP A 24 4.350 -3.430 3.490 1.00 0.00 N ATOM 382 CA TRP A 24 3.829 -2.147 3.863 1.00 0.00 C ATOM 383 C TRP A 24 3.352 -1.462 2.582 1.00 0.00 C ATOM 384 O TRP A 24 3.670 -1.943 1.489 1.00 0.00 O ATOM 385 CB TRP A 24 4.903 -1.294 4.579 1.00 0.00 C ATOM 386 CG TRP A 24 5.984 -0.764 3.683 1.00 0.00 C ATOM 387 CD1 TRP A 24 6.020 0.469 3.122 1.00 0.00 C ATOM 388 CD2 TRP A 24 7.164 -1.440 3.244 1.00 0.00 C ATOM 389 NE1 TRP A 24 7.153 0.607 2.349 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.870 -0.551 2.413 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.690 -2.707 3.473 1.00 0.00 C ATOM 392 CZ2 TRP A 24 9.071 -0.893 1.810 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.882 -3.048 2.876 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.561 -2.144 2.054 1.00 0.00 C ATOM 0 H TRP A 24 4.956 -3.411 2.670 1.00 0.00 H new ATOM 0 HA TRP A 24 3.004 -2.263 4.566 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.412 -0.453 5.069 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.363 -1.896 5.363 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.269 1.233 3.260 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.412 1.438 1.817 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.172 -3.411 4.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.598 -0.198 1.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.300 -4.030 3.045 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.495 -2.442 1.601 1.00 0.00 H new ATOM 405 N CYS A 25 2.583 -0.401 2.694 1.00 0.00 N ATOM 406 CA CYS A 25 2.192 0.354 1.519 1.00 0.00 C ATOM 407 C CYS A 25 3.258 1.372 1.183 1.00 0.00 C ATOM 408 O CYS A 25 3.507 2.306 1.950 1.00 0.00 O ATOM 409 CB CYS A 25 0.829 1.029 1.688 1.00 0.00 C ATOM 410 SG CYS A 25 -0.590 -0.106 1.554 1.00 0.00 S ATOM 0 H CYS A 25 2.218 -0.042 3.576 1.00 0.00 H new ATOM 0 HA CYS A 25 2.092 -0.349 0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.797 1.519 2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.727 1.810 0.935 1.00 0.00 H new ATOM 415 N LYS A 26 3.898 1.172 0.064 1.00 0.00 N ATOM 416 CA LYS A 26 4.976 2.019 -0.389 1.00 0.00 C ATOM 417 C LYS A 26 4.434 2.996 -1.408 1.00 0.00 C ATOM 418 O LYS A 26 3.937 2.594 -2.448 1.00 0.00 O ATOM 419 CB LYS A 26 6.098 1.144 -0.981 1.00 0.00 C ATOM 420 CG LYS A 26 7.237 1.897 -1.659 1.00 0.00 C ATOM 421 CD LYS A 26 8.331 0.932 -2.090 1.00 0.00 C ATOM 422 CE LYS A 26 9.389 1.594 -2.964 1.00 0.00 C ATOM 423 NZ LYS A 26 10.032 2.758 -2.322 1.00 0.00 N ATOM 0 H LYS A 26 3.684 0.404 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 26 5.397 2.586 0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.517 0.533 -0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.656 0.461 -1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.858 2.437 -2.526 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.648 2.640 -0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.808 0.512 -1.205 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.883 0.101 -2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.153 0.859 -3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.930 1.912 -3.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.798 3.111 -2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.327 3.510 -2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.424 2.474 -1.401 1.00 0.00 H new ATOM 437 N LYS A 27 4.513 4.262 -1.113 1.00 0.00 N ATOM 438 CA LYS A 27 3.945 5.263 -1.987 1.00 0.00 C ATOM 439 C LYS A 27 4.878 5.669 -3.103 1.00 0.00 C ATOM 440 O LYS A 27 6.113 5.632 -2.959 1.00 0.00 O ATOM 441 CB LYS A 27 3.439 6.483 -1.202 1.00 0.00 C ATOM 442 CG LYS A 27 4.476 7.167 -0.322 1.00 0.00 C ATOM 443 CD LYS A 27 3.867 8.367 0.383 1.00 0.00 C ATOM 444 CE LYS A 27 4.851 9.035 1.325 1.00 0.00 C ATOM 445 NZ LYS A 27 4.262 10.224 1.986 1.00 0.00 N ATOM 0 H LYS A 27 4.964 4.631 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 27 3.083 4.795 -2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.049 7.214 -1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.604 6.170 -0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.859 6.461 0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.323 7.486 -0.929 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.529 9.090 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.987 8.050 0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.171 8.320 2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.741 9.332 0.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.965 10.652 2.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.979 10.918 1.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.427 9.937 2.536 1.00 0.00 H new