USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 Set 1.1: A 14 CYS SG : rot -171:sc= -0.226 USER MOD Set 1.2: A 17 CYS SG : rot -97:sc= -5.35! USER MOD Set 1.3: A 21 ASN : amide:sc= -8.6! C(o=-20!,f=-16!) USER MOD Set 1.4: A 28 CYS SG : rot 139:sc= -3.18! USER MOD Set 1.5: A 31 CYS SG : rot -44:sc= -2.94! USER MOD Single : A 11 THR OG1 : rot -26:sc= 0.117 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.25 K(o=-0.25,f=-1.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 35 LYS NZ :NH3+ -166:sc=-0.00296 (180deg=-0.107) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.107 4.390 7.087 1.00 0.00 N ATOM 109 CA THR A 11 1.915 3.181 7.187 1.00 0.00 C ATOM 110 C THR A 11 1.039 1.947 7.370 1.00 0.00 C ATOM 111 O THR A 11 0.078 1.966 8.138 1.00 0.00 O ATOM 112 CB THR A 11 2.912 3.267 8.358 1.00 0.00 C ATOM 113 OG1 THR A 11 2.214 3.547 9.576 1.00 0.00 O ATOM 114 CG2 THR A 11 3.954 4.347 8.104 1.00 0.00 C ATOM 0 HA THR A 11 2.470 3.094 6.253 1.00 0.00 H new ATOM 0 HB THR A 11 3.421 2.307 8.444 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.378 4.016 9.373 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.647 4.389 8.944 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.504 4.115 7.192 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.459 5.312 7.994 1.00 0.00 H new ATOM 122 N TRP A 12 1.378 0.877 6.660 1.00 0.00 N ATOM 123 CA TRP A 12 0.621 -0.367 6.745 1.00 0.00 C ATOM 124 C TRP A 12 1.491 -1.498 7.283 1.00 0.00 C ATOM 125 O TRP A 12 2.568 -1.770 6.753 1.00 0.00 O ATOM 126 CB TRP A 12 0.064 -0.744 5.372 1.00 0.00 C ATOM 127 CG TRP A 12 1.086 -0.678 4.278 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.551 0.446 3.657 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.767 -1.783 3.674 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.481 0.107 2.704 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.632 -1.255 2.695 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.733 -3.167 3.866 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.452 -2.063 1.912 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.547 -3.967 3.087 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.398 -3.414 2.121 1.00 0.00 C ATOM 0 H TRP A 12 2.171 0.846 6.020 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.208 -0.212 7.435 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.344 -1.754 5.418 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.763 -0.077 5.128 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.234 1.454 3.882 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.978 0.763 2.101 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.082 -3.603 4.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.107 -1.638 1.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.527 -5.038 3.225 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.023 -4.067 1.530 1.00 0.00 H new ATOM 146 N ASP A 13 1.018 -2.153 8.337 1.00 0.00 N ATOM 147 CA ASP A 13 1.753 -3.256 8.945 1.00 0.00 C ATOM 148 C ASP A 13 1.694 -4.500 8.063 1.00 0.00 C ATOM 149 O ASP A 13 0.618 -4.923 7.640 1.00 0.00 O ATOM 150 CB ASP A 13 1.188 -3.571 10.331 1.00 0.00 C ATOM 151 CG ASP A 13 2.241 -4.115 11.275 1.00 0.00 C ATOM 152 OD1 ASP A 13 2.582 -5.311 11.160 1.00 0.00 O ATOM 153 OD2 ASP A 13 2.726 -3.344 12.130 1.00 0.00 O ATOM 0 H ASP A 13 0.129 -1.939 8.788 1.00 0.00 H new ATOM 0 HA ASP A 13 2.795 -2.953 9.046 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.754 -2.667 10.758 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.381 -4.297 10.235 1.00 0.00 H new ATOM 158 N CYS A 14 2.857 -5.080 7.790 1.00 0.00 N ATOM 159 CA CYS A 14 2.940 -6.274 6.957 1.00 0.00 C ATOM 160 C CYS A 14 2.200 -7.441 7.605 1.00 0.00 C ATOM 161 O CYS A 14 1.834 -7.383 8.779 1.00 0.00 O ATOM 162 CB CYS A 14 4.402 -6.654 6.717 1.00 0.00 C ATOM 163 SG CYS A 14 4.651 -7.822 5.341 1.00 0.00 S ATOM 0 H CYS A 14 3.756 -4.743 8.134 1.00 0.00 H new ATOM 0 HA CYS A 14 2.468 -6.052 6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.974 -5.748 6.518 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.807 -7.092 7.629 1.00 0.00 H new ATOM 0 HG CYS A 14 5.886 -8.227 5.334 1.00 0.00 H new ATOM 168 N ASP A 15 1.983 -8.499 6.832 1.00 0.00 N ATOM 169 CA ASP A 15 1.288 -9.681 7.330 1.00 0.00 C ATOM 170 C ASP A 15 2.255 -10.849 7.499 1.00 0.00 C ATOM 171 O ASP A 15 2.090 -11.681 8.392 1.00 0.00 O ATOM 172 CB ASP A 15 0.157 -10.073 6.377 1.00 0.00 C ATOM 173 CG ASP A 15 0.667 -10.473 5.007 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.220 -9.603 4.302 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.514 -11.657 4.640 1.00 0.00 O ATOM 0 H ASP A 15 2.278 -8.563 5.858 1.00 0.00 H new ATOM 0 HA ASP A 15 0.864 -9.439 8.305 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.407 -10.901 6.808 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.534 -9.236 6.274 1.00 0.00 H new ATOM 180 N THR A 16 3.264 -10.906 6.636 1.00 0.00 N ATOM 181 CA THR A 16 4.256 -11.972 6.688 1.00 0.00 C ATOM 182 C THR A 16 5.262 -11.733 7.808 1.00 0.00 C ATOM 183 O THR A 16 5.315 -12.487 8.780 1.00 0.00 O ATOM 184 CB THR A 16 5.013 -12.101 5.353 1.00 0.00 C ATOM 185 OG1 THR A 16 4.093 -12.393 4.294 1.00 0.00 O ATOM 186 CG2 THR A 16 6.066 -13.196 5.431 1.00 0.00 C ATOM 0 H THR A 16 3.416 -10.225 5.892 1.00 0.00 H new ATOM 0 HA THR A 16 3.714 -12.898 6.881 1.00 0.00 H new ATOM 0 HB THR A 16 5.511 -11.153 5.151 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.582 -12.472 3.448 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.587 -13.268 4.476 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.781 -12.957 6.218 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.585 -14.148 5.655 1.00 0.00 H new ATOM 194 N CYS A 17 6.058 -10.679 7.667 1.00 0.00 N ATOM 195 CA CYS A 17 7.063 -10.340 8.667 1.00 0.00 C ATOM 196 C CYS A 17 6.495 -9.376 9.704 1.00 0.00 C ATOM 197 O CYS A 17 7.007 -9.274 10.820 1.00 0.00 O ATOM 198 CB CYS A 17 8.291 -9.719 7.996 1.00 0.00 C ATOM 199 SG CYS A 17 7.986 -8.084 7.255 1.00 0.00 S ATOM 0 H CYS A 17 6.027 -10.044 6.869 1.00 0.00 H new ATOM 0 HA CYS A 17 7.359 -11.258 9.174 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.088 -9.629 8.734 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.650 -10.396 7.221 1.00 0.00 H new ATOM 0 HG CYS A 17 7.754 -8.220 5.983 1.00 0.00 H new ATOM 204 N LEU A 18 5.433 -8.670 9.328 1.00 0.00 N ATOM 205 CA LEU A 18 4.794 -7.714 10.226 1.00 0.00 C ATOM 206 C LEU A 18 5.708 -6.523 10.493 1.00 0.00 C ATOM 207 O LEU A 18 5.783 -6.024 11.616 1.00 0.00 O ATOM 208 CB LEU A 18 4.422 -8.393 11.545 1.00 0.00 C ATOM 209 CG LEU A 18 3.647 -9.705 11.430 1.00 0.00 C ATOM 210 CD1 LEU A 18 3.760 -10.507 12.718 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.188 -9.435 11.094 1.00 0.00 C ATOM 0 H LEU A 18 4.997 -8.742 8.409 1.00 0.00 H new ATOM 0 HA LEU A 18 3.887 -7.350 9.744 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.339 -8.584 12.103 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.829 -7.695 12.135 1.00 0.00 H new ATOM 0 HG LEU A 18 4.083 -10.292 10.621 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.202 -11.438 12.617 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.808 -10.732 12.916 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.351 -9.927 13.545 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.652 -10.381 11.016 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.740 -8.827 11.880 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.126 -8.903 10.145 1.00 0.00 H new ATOM 223 N VAL A 19 6.400 -6.069 9.452 1.00 0.00 N ATOM 224 CA VAL A 19 7.306 -4.934 9.573 1.00 0.00 C ATOM 225 C VAL A 19 6.648 -3.650 9.082 1.00 0.00 C ATOM 226 O VAL A 19 5.863 -3.667 8.134 1.00 0.00 O ATOM 227 CB VAL A 19 8.607 -5.167 8.782 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.350 -5.051 7.287 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.682 -4.186 9.224 1.00 0.00 C ATOM 0 H VAL A 19 6.350 -6.471 8.516 1.00 0.00 H new ATOM 0 HA VAL A 19 7.547 -4.833 10.631 1.00 0.00 H new ATOM 0 HB VAL A 19 8.962 -6.177 8.989 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.280 -5.218 6.744 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.614 -5.797 6.985 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.971 -4.055 7.059 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.594 -4.365 8.655 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.339 -3.167 9.048 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.885 -4.322 10.286 1.00 0.00 H new ATOM 239 N GLN A 20 6.974 -2.537 9.732 1.00 0.00 N ATOM 240 CA GLN A 20 6.413 -1.244 9.360 1.00 0.00 C ATOM 241 C GLN A 20 6.830 -0.856 7.946 1.00 0.00 C ATOM 242 O GLN A 20 8.014 -0.673 7.665 1.00 0.00 O ATOM 243 CB GLN A 20 6.861 -0.167 10.350 1.00 0.00 C ATOM 244 CG GLN A 20 5.925 1.029 10.412 1.00 0.00 C ATOM 245 CD GLN A 20 6.559 2.232 11.082 1.00 0.00 C ATOM 246 OE1 GLN A 20 7.675 2.155 11.596 1.00 0.00 O ATOM 247 NE2 GLN A 20 5.848 3.354 11.080 1.00 0.00 N ATOM 0 H GLN A 20 7.623 -2.505 10.518 1.00 0.00 H new ATOM 0 HA GLN A 20 5.326 -1.326 9.389 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.939 -0.608 11.344 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.858 0.176 10.074 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.620 1.300 9.401 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.021 0.750 10.954 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.927 3.373 10.642 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.223 4.196 11.516 1.00 0.00 H new ATOM 256 N ASN A 21 5.849 -0.733 7.057 1.00 0.00 N ATOM 257 CA ASN A 21 6.115 -0.368 5.671 1.00 0.00 C ATOM 258 C ASN A 21 5.755 1.093 5.414 1.00 0.00 C ATOM 259 O ASN A 21 5.074 1.727 6.220 1.00 0.00 O ATOM 260 CB ASN A 21 5.326 -1.273 4.723 1.00 0.00 C ATOM 261 CG ASN A 21 5.135 -2.669 5.283 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.020 -3.192 5.310 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.225 -3.280 5.732 1.00 0.00 N ATOM 0 H ASN A 21 4.863 -0.881 7.272 1.00 0.00 H new ATOM 0 HA ASN A 21 7.181 -0.499 5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.351 -0.827 4.526 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.847 -1.336 3.767 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.159 -4.221 6.119 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.128 -2.808 5.690 1.00 0.00 H new ATOM 270 N LYS A 22 6.217 1.621 4.286 1.00 0.00 N ATOM 271 CA LYS A 22 5.943 3.005 3.920 1.00 0.00 C ATOM 272 C LYS A 22 4.631 3.116 3.149 1.00 0.00 C ATOM 273 O LYS A 22 4.222 2.197 2.439 1.00 0.00 O ATOM 274 CB LYS A 22 7.090 3.569 3.078 1.00 0.00 C ATOM 275 CG LYS A 22 8.319 3.936 3.893 1.00 0.00 C ATOM 276 CD LYS A 22 9.122 5.039 3.224 1.00 0.00 C ATOM 277 CE LYS A 22 10.078 5.704 4.203 1.00 0.00 C ATOM 278 NZ LYS A 22 11.383 4.990 4.275 1.00 0.00 N ATOM 0 H LYS A 22 6.784 1.111 3.609 1.00 0.00 H new ATOM 0 HA LYS A 22 5.855 3.585 4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.371 2.835 2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.739 4.454 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.014 4.259 4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.947 3.055 4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.685 4.625 2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.443 5.786 2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.246 6.738 3.901 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.623 5.731 5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.006 5.474 4.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.226 4.010 4.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.829 4.987 3.336 1.00 0.00 H new ATOM 292 N PRO A 23 3.956 4.266 3.290 1.00 0.00 N ATOM 293 CA PRO A 23 2.682 4.524 2.613 1.00 0.00 C ATOM 294 C PRO A 23 2.850 4.693 1.107 1.00 0.00 C ATOM 295 O PRO A 23 1.903 4.508 0.343 1.00 0.00 O ATOM 296 CB PRO A 23 2.201 5.831 3.247 1.00 0.00 C ATOM 297 CG PRO A 23 3.445 6.505 3.715 1.00 0.00 C ATOM 298 CD PRO A 23 4.385 5.404 4.121 1.00 0.00 C ATOM 0 HA PRO A 23 1.983 3.695 2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.664 6.447 2.525 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.518 5.642 4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.879 7.116 2.924 1.00 0.00 H new ATOM 0 HG3 PRO A 23 3.237 7.170 4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.424 5.672 3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.304 5.178 5.184 1.00 0.00 H new ATOM 306 N GLU A 24 4.061 5.045 0.687 1.00 0.00 N ATOM 307 CA GLU A 24 4.351 5.238 -0.729 1.00 0.00 C ATOM 308 C GLU A 24 5.017 4.000 -1.323 1.00 0.00 C ATOM 309 O GLU A 24 5.615 4.058 -2.396 1.00 0.00 O ATOM 310 CB GLU A 24 5.253 6.459 -0.925 1.00 0.00 C ATOM 311 CG GLU A 24 6.679 6.245 -0.446 1.00 0.00 C ATOM 312 CD GLU A 24 6.882 6.677 0.993 1.00 0.00 C ATOM 313 OE1 GLU A 24 5.998 6.395 1.829 1.00 0.00 O ATOM 314 OE2 GLU A 24 7.926 7.298 1.284 1.00 0.00 O ATOM 0 H GLU A 24 4.856 5.202 1.306 1.00 0.00 H new ATOM 0 HA GLU A 24 3.407 5.405 -1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.269 6.722 -1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.823 7.307 -0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.937 5.191 -0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.361 6.802 -1.088 1.00 0.00 H new ATOM 321 N ALA A 25 4.907 2.880 -0.615 1.00 0.00 N ATOM 322 CA ALA A 25 5.496 1.627 -1.072 1.00 0.00 C ATOM 323 C ALA A 25 4.416 0.629 -1.477 1.00 0.00 C ATOM 324 O ALA A 25 3.370 0.538 -0.835 1.00 0.00 O ATOM 325 CB ALA A 25 6.384 1.036 0.012 1.00 0.00 C ATOM 0 H ALA A 25 4.416 2.815 0.277 1.00 0.00 H new ATOM 0 HA ALA A 25 6.106 1.839 -1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.817 0.101 -0.342 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.183 1.738 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.789 0.845 0.905 1.00 0.00 H new ATOM 331 N ILE A 26 4.678 -0.116 -2.546 1.00 0.00 N ATOM 332 CA ILE A 26 3.728 -1.108 -3.036 1.00 0.00 C ATOM 333 C ILE A 26 3.980 -2.470 -2.400 1.00 0.00 C ATOM 334 O ILE A 26 3.059 -3.273 -2.240 1.00 0.00 O ATOM 335 CB ILE A 26 3.801 -1.248 -4.568 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.093 -1.958 -4.976 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.710 0.119 -5.230 1.00 0.00 C ATOM 338 CD1 ILE A 26 4.942 -3.458 -5.107 1.00 0.00 C ATOM 0 H ILE A 26 5.539 -0.052 -3.089 1.00 0.00 H new ATOM 0 HA ILE A 26 2.734 -0.758 -2.758 1.00 0.00 H new ATOM 0 HB ILE A 26 2.956 -1.850 -4.904 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.437 -1.551 -5.927 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.866 -1.742 -4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.763 0.003 -6.313 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.765 0.591 -4.961 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.537 0.743 -4.891 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.897 -3.896 -5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.628 -3.877 -4.151 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.193 -3.683 -5.866 1.00 0.00 H new ATOM 350 N LYS A 27 5.232 -2.726 -2.037 1.00 0.00 N ATOM 351 CA LYS A 27 5.606 -3.991 -1.414 1.00 0.00 C ATOM 352 C LYS A 27 6.388 -3.753 -0.127 1.00 0.00 C ATOM 353 O LYS A 27 6.712 -2.615 0.214 1.00 0.00 O ATOM 354 CB LYS A 27 6.440 -4.832 -2.383 1.00 0.00 C ATOM 355 CG LYS A 27 7.890 -4.393 -2.477 1.00 0.00 C ATOM 356 CD LYS A 27 8.649 -5.194 -3.521 1.00 0.00 C ATOM 357 CE LYS A 27 8.268 -4.772 -4.932 1.00 0.00 C ATOM 358 NZ LYS A 27 9.380 -4.996 -5.897 1.00 0.00 N ATOM 0 H LYS A 27 6.006 -2.074 -2.163 1.00 0.00 H new ATOM 0 HA LYS A 27 4.692 -4.531 -1.168 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.405 -5.875 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.989 -4.783 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.935 -3.333 -2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.371 -4.512 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.721 -5.059 -3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.441 -6.256 -3.389 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.390 -5.332 -5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.992 -3.717 -4.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.081 -4.696 -6.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.210 -4.442 -5.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.626 -6.006 -5.915 1.00 0.00 H new ATOM 372 N CYS A 28 6.691 -4.834 0.584 1.00 0.00 N ATOM 373 CA CYS A 28 7.437 -4.744 1.834 1.00 0.00 C ATOM 374 C CYS A 28 8.922 -4.516 1.565 1.00 0.00 C ATOM 375 O CYS A 28 9.380 -4.610 0.427 1.00 0.00 O ATOM 376 CB CYS A 28 7.246 -6.018 2.659 1.00 0.00 C ATOM 377 SG CYS A 28 7.576 -5.808 4.438 1.00 0.00 S ATOM 0 H CYS A 28 6.431 -5.783 0.316 1.00 0.00 H new ATOM 0 HA CYS A 28 7.053 -3.894 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.223 -6.372 2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.904 -6.794 2.267 1.00 0.00 H new ATOM 0 HG CYS A 28 6.680 -6.452 5.125 1.00 0.00 H new ATOM 382 N VAL A 29 9.669 -4.215 2.623 1.00 0.00 N ATOM 383 CA VAL A 29 11.102 -3.975 2.503 1.00 0.00 C ATOM 384 C VAL A 29 11.904 -5.109 3.132 1.00 0.00 C ATOM 385 O VAL A 29 13.035 -5.381 2.729 1.00 0.00 O ATOM 386 CB VAL A 29 11.506 -2.645 3.167 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.124 -2.645 4.639 1.00 0.00 C ATOM 388 CG2 VAL A 29 12.997 -2.395 2.995 1.00 0.00 C ATOM 0 H VAL A 29 9.305 -4.132 3.572 1.00 0.00 H new ATOM 0 HA VAL A 29 11.326 -3.923 1.438 1.00 0.00 H new ATOM 0 HB VAL A 29 10.966 -1.835 2.676 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.417 -1.697 5.091 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.046 -2.775 4.735 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.635 -3.463 5.147 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.265 -1.451 3.470 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.558 -3.207 3.458 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.238 -2.348 1.933 1.00 0.00 H new ATOM 398 N ALA A 30 11.311 -5.767 4.123 1.00 0.00 N ATOM 399 CA ALA A 30 11.969 -6.873 4.807 1.00 0.00 C ATOM 400 C ALA A 30 11.773 -8.182 4.049 1.00 0.00 C ATOM 401 O ALA A 30 12.730 -8.769 3.545 1.00 0.00 O ATOM 402 CB ALA A 30 11.444 -7.001 6.229 1.00 0.00 C ATOM 0 H ALA A 30 10.376 -5.553 4.470 1.00 0.00 H new ATOM 0 HA ALA A 30 13.038 -6.661 4.843 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.944 -7.831 6.728 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.641 -6.078 6.774 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.370 -7.186 6.205 1.00 0.00 H new ATOM 408 N CYS A 31 10.526 -8.634 3.973 1.00 0.00 N ATOM 409 CA CYS A 31 10.203 -9.874 3.277 1.00 0.00 C ATOM 410 C CYS A 31 9.968 -9.620 1.791 1.00 0.00 C ATOM 411 O CYS A 31 9.988 -10.546 0.982 1.00 0.00 O ATOM 412 CB CYS A 31 8.964 -10.524 3.897 1.00 0.00 C ATOM 413 SG CYS A 31 7.443 -9.536 3.728 1.00 0.00 S ATOM 0 H CYS A 31 9.722 -8.160 4.385 1.00 0.00 H new ATOM 0 HA CYS A 31 11.051 -10.551 3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.806 -11.497 3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.152 -10.704 4.956 1.00 0.00 H new ATOM 0 HG CYS A 31 7.703 -8.290 3.994 1.00 0.00 H new ATOM 418 N GLU A 32 9.744 -8.357 1.441 1.00 0.00 N ATOM 419 CA GLU A 32 9.504 -7.981 0.053 1.00 0.00 C ATOM 420 C GLU A 32 8.222 -8.621 -0.470 1.00 0.00 C ATOM 421 O GLU A 32 8.162 -9.074 -1.614 1.00 0.00 O ATOM 422 CB GLU A 32 10.689 -8.395 -0.823 1.00 0.00 C ATOM 423 CG GLU A 32 11.761 -7.325 -0.942 1.00 0.00 C ATOM 424 CD GLU A 32 11.466 -6.323 -2.040 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.542 -6.703 -3.227 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.160 -5.157 -1.712 1.00 0.00 O ATOM 0 H GLU A 32 9.724 -7.578 2.099 1.00 0.00 H new ATOM 0 HA GLU A 32 9.392 -6.898 0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.135 -9.300 -0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.324 -8.644 -1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.852 -6.800 0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.723 -7.800 -1.137 1.00 0.00 H new ATOM 433 N THR A 33 7.197 -8.656 0.375 1.00 0.00 N ATOM 434 CA THR A 33 5.916 -9.242 0.001 1.00 0.00 C ATOM 435 C THR A 33 4.973 -8.186 -0.565 1.00 0.00 C ATOM 436 O THR A 33 4.912 -7.053 -0.087 1.00 0.00 O ATOM 437 CB THR A 33 5.239 -9.927 1.202 1.00 0.00 C ATOM 438 OG1 THR A 33 4.139 -10.728 0.753 1.00 0.00 O ATOM 439 CG2 THR A 33 4.746 -8.897 2.206 1.00 0.00 C ATOM 0 H THR A 33 7.229 -8.285 1.325 1.00 0.00 H new ATOM 0 HA THR A 33 6.122 -9.990 -0.765 1.00 0.00 H new ATOM 0 HB THR A 33 5.976 -10.564 1.692 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.715 -11.162 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.271 -9.405 3.045 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.589 -8.309 2.568 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.023 -8.238 1.726 1.00 0.00 H new ATOM 447 N PRO A 34 4.219 -8.563 -1.608 1.00 0.00 N ATOM 448 CA PRO A 34 3.263 -7.663 -2.261 1.00 0.00 C ATOM 449 C PRO A 34 2.060 -7.354 -1.376 1.00 0.00 C ATOM 450 O PRO A 34 1.525 -8.238 -0.707 1.00 0.00 O ATOM 451 CB PRO A 34 2.828 -8.447 -3.501 1.00 0.00 C ATOM 452 CG PRO A 34 3.043 -9.877 -3.141 1.00 0.00 C ATOM 453 CD PRO A 34 4.239 -9.898 -2.230 1.00 0.00 C ATOM 0 HA PRO A 34 3.705 -6.693 -2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.784 -8.253 -3.745 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.417 -8.166 -4.374 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.166 -10.290 -2.643 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.219 -10.481 -4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.162 -10.690 -1.485 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.162 -10.070 -2.783 1.00 0.00 H new ATOM 461 N LYS A 35 1.638 -6.094 -1.379 1.00 0.00 N ATOM 462 CA LYS A 35 0.497 -5.668 -0.578 1.00 0.00 C ATOM 463 C LYS A 35 -0.763 -6.431 -0.976 1.00 0.00 C ATOM 464 O LYS A 35 -1.030 -6.662 -2.155 1.00 0.00 O ATOM 465 CB LYS A 35 0.267 -4.164 -0.740 1.00 0.00 C ATOM 466 CG LYS A 35 -0.497 -3.537 0.414 1.00 0.00 C ATOM 467 CD LYS A 35 -0.639 -2.035 0.237 1.00 0.00 C ATOM 468 CE LYS A 35 -1.675 -1.457 1.190 1.00 0.00 C ATOM 469 NZ LYS A 35 -3.062 -1.817 0.787 1.00 0.00 N ATOM 0 H LYS A 35 2.069 -5.350 -1.927 1.00 0.00 H new ATOM 0 HA LYS A 35 0.718 -5.885 0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.232 -3.666 -0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.280 -3.986 -1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.485 -3.991 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.020 -3.747 1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.324 -1.555 0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.926 -1.814 -0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.484 -1.822 2.199 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.576 -0.372 1.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.740 -1.223 1.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.178 -1.662 -0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.239 -2.818 1.008 1.00 0.00 H new