USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 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 159:sc= 0.00205 USER MOD Set 1.2: A 17 CYS SG : rot -44:sc= -1.82 USER MOD Set 1.3: A 21 ASN : amide:sc= -4.47! C(o=-8!,f=-4.4!) USER MOD Set 1.4: A 28 CYS SG : rot -100:sc= -1.1! USER MOD Set 1.5: A 31 CYS SG : rot -57:sc= -0.564 USER MOD Single : A 11 THR OG1 : rot -27:sc= 0.0818 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -3.74! K(o=-3.7!,f=-1.1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.974) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.813 USER MOD Single : A 35 LYS NZ :NH3+ -160:sc= -0.0833 (180deg=-0.355) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 0.725 4.257 6.913 1.00 0.00 N ATOM 109 CA THR A 11 1.570 3.069 6.899 1.00 0.00 C ATOM 110 C THR A 11 0.738 1.801 7.052 1.00 0.00 C ATOM 111 O THR A 11 -0.216 1.763 7.830 1.00 0.00 O ATOM 112 CB THR A 11 2.623 3.116 8.022 1.00 0.00 C ATOM 113 OG1 THR A 11 1.981 3.290 9.290 1.00 0.00 O ATOM 114 CG2 THR A 11 3.612 4.249 7.789 1.00 0.00 C ATOM 0 HA THR A 11 2.078 3.053 5.935 1.00 0.00 H new ATOM 0 HB THR A 11 3.168 2.172 8.018 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.128 3.756 9.164 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.346 4.263 8.595 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.121 4.098 6.837 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.078 5.199 7.768 1.00 0.00 H new ATOM 122 N TRP A 12 1.105 0.765 6.306 1.00 0.00 N ATOM 123 CA TRP A 12 0.391 -0.506 6.360 1.00 0.00 C ATOM 124 C TRP A 12 1.239 -1.578 7.037 1.00 0.00 C ATOM 125 O TRP A 12 2.350 -1.873 6.597 1.00 0.00 O ATOM 126 CB TRP A 12 0.006 -0.958 4.950 1.00 0.00 C ATOM 127 CG TRP A 12 1.163 -0.984 3.998 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.773 0.093 3.420 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.847 -2.144 3.512 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.795 -0.328 2.604 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.861 -1.695 2.643 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.703 -3.517 3.727 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.724 -2.573 1.991 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.559 -4.386 3.079 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.560 -3.912 2.220 1.00 0.00 C ATOM 0 H TRP A 12 1.892 0.780 5.657 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.515 -0.361 6.948 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.434 -1.954 5.003 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.762 -0.290 4.559 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.493 1.124 3.581 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.406 0.279 2.058 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.936 -3.892 4.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.495 -2.210 1.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.455 -5.449 3.237 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.214 -4.617 1.729 1.00 0.00 H new ATOM 146 N ASP A 13 0.707 -2.157 8.108 1.00 0.00 N ATOM 147 CA ASP A 13 1.415 -3.197 8.845 1.00 0.00 C ATOM 148 C ASP A 13 1.484 -4.487 8.033 1.00 0.00 C ATOM 149 O ASP A 13 0.526 -4.857 7.353 1.00 0.00 O ATOM 150 CB ASP A 13 0.727 -3.460 10.186 1.00 0.00 C ATOM 151 CG ASP A 13 -0.779 -3.567 10.052 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.422 -2.543 9.740 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.315 -4.676 10.260 1.00 0.00 O ATOM 0 H ASP A 13 -0.212 -1.924 8.485 1.00 0.00 H new ATOM 0 HA ASP A 13 2.432 -2.850 9.029 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.117 -4.382 10.617 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.971 -2.656 10.880 1.00 0.00 H new ATOM 158 N CYS A 14 2.624 -5.167 8.107 1.00 0.00 N ATOM 159 CA CYS A 14 2.819 -6.414 7.379 1.00 0.00 C ATOM 160 C CYS A 14 2.377 -7.609 8.218 1.00 0.00 C ATOM 161 O CYS A 14 2.221 -7.503 9.435 1.00 0.00 O ATOM 162 CB CYS A 14 4.288 -6.572 6.981 1.00 0.00 C ATOM 163 SG CYS A 14 4.600 -7.931 5.809 1.00 0.00 S ATOM 0 H CYS A 14 3.427 -4.874 8.664 1.00 0.00 H new ATOM 0 HA CYS A 14 2.207 -6.379 6.478 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.636 -5.638 6.539 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.881 -6.739 7.880 1.00 0.00 H new ATOM 0 HG CYS A 14 5.724 -7.722 5.191 1.00 0.00 H new ATOM 168 N ASP A 15 2.177 -8.746 7.560 1.00 0.00 N ATOM 169 CA ASP A 15 1.755 -9.962 8.244 1.00 0.00 C ATOM 170 C ASP A 15 2.834 -11.036 8.161 1.00 0.00 C ATOM 171 O ASP A 15 2.986 -11.853 9.070 1.00 0.00 O ATOM 172 CB ASP A 15 0.450 -10.485 7.642 1.00 0.00 C ATOM 173 CG ASP A 15 0.075 -11.855 8.171 1.00 0.00 C ATOM 174 OD1 ASP A 15 0.571 -12.227 9.255 1.00 0.00 O ATOM 175 OD2 ASP A 15 -0.713 -12.555 7.502 1.00 0.00 O ATOM 0 H ASP A 15 2.301 -8.850 6.553 1.00 0.00 H new ATOM 0 HA ASP A 15 1.590 -9.719 9.294 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.354 -9.782 7.860 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.547 -10.532 6.557 1.00 0.00 H new ATOM 180 N THR A 16 3.584 -11.030 7.062 1.00 0.00 N ATOM 181 CA THR A 16 4.648 -12.005 6.858 1.00 0.00 C ATOM 182 C THR A 16 5.781 -11.800 7.858 1.00 0.00 C ATOM 183 O THR A 16 6.084 -12.685 8.658 1.00 0.00 O ATOM 184 CB THR A 16 5.218 -11.923 5.430 1.00 0.00 C ATOM 185 OG1 THR A 16 4.181 -12.169 4.474 1.00 0.00 O ATOM 186 CG2 THR A 16 6.342 -12.931 5.237 1.00 0.00 C ATOM 0 H THR A 16 3.474 -10.361 6.300 1.00 0.00 H new ATOM 0 HA THR A 16 4.207 -12.990 7.010 1.00 0.00 H new ATOM 0 HB THR A 16 5.620 -10.921 5.280 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.551 -12.113 3.568 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.729 -12.854 4.221 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.143 -12.723 5.947 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.960 -13.938 5.405 1.00 0.00 H new ATOM 194 N CYS A 17 6.403 -10.627 7.807 1.00 0.00 N ATOM 195 CA CYS A 17 7.503 -10.304 8.708 1.00 0.00 C ATOM 196 C CYS A 17 7.018 -9.444 9.872 1.00 0.00 C ATOM 197 O CYS A 17 7.717 -9.284 10.873 1.00 0.00 O ATOM 198 CB CYS A 17 8.615 -9.577 7.950 1.00 0.00 C ATOM 199 SG CYS A 17 8.138 -7.932 7.328 1.00 0.00 S ATOM 0 H CYS A 17 6.164 -9.884 7.151 1.00 0.00 H new ATOM 0 HA CYS A 17 7.897 -11.238 9.109 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.478 -9.469 8.607 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.930 -10.194 7.109 1.00 0.00 H new ATOM 0 HG CYS A 17 6.957 -7.998 6.788 1.00 0.00 H new ATOM 204 N LEU A 18 5.818 -8.892 9.732 1.00 0.00 N ATOM 205 CA LEU A 18 5.238 -8.048 10.771 1.00 0.00 C ATOM 206 C LEU A 18 6.068 -6.783 10.970 1.00 0.00 C ATOM 207 O LEU A 18 6.247 -6.317 12.095 1.00 0.00 O ATOM 208 CB LEU A 18 5.141 -8.820 12.088 1.00 0.00 C ATOM 209 CG LEU A 18 4.311 -10.104 12.053 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.507 -10.901 13.333 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.839 -9.782 11.844 1.00 0.00 C ATOM 0 H LEU A 18 5.228 -9.014 8.909 1.00 0.00 H new ATOM 0 HA LEU A 18 4.237 -7.758 10.453 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.150 -9.072 12.414 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.718 -8.158 12.844 1.00 0.00 H new ATOM 0 HG LEU A 18 4.652 -10.712 11.215 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.909 -11.811 13.290 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.559 -11.163 13.441 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.193 -10.301 14.187 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.264 -10.708 11.822 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.484 -9.154 12.661 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.713 -9.254 10.899 1.00 0.00 H new ATOM 223 N VAL A 19 6.569 -6.231 9.870 1.00 0.00 N ATOM 224 CA VAL A 19 7.377 -5.018 9.923 1.00 0.00 C ATOM 225 C VAL A 19 6.660 -3.851 9.255 1.00 0.00 C ATOM 226 O VAL A 19 6.045 -4.010 8.200 1.00 0.00 O ATOM 227 CB VAL A 19 8.744 -5.224 9.243 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.548 -3.933 9.259 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.512 -6.348 9.922 1.00 0.00 C ATOM 0 H VAL A 19 6.430 -6.604 8.931 1.00 0.00 H new ATOM 0 HA VAL A 19 7.535 -4.788 10.977 1.00 0.00 H new ATOM 0 HB VAL A 19 8.575 -5.506 8.204 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.510 -4.098 8.774 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.001 -3.157 8.724 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.710 -3.618 10.290 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.475 -6.480 9.429 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.672 -6.097 10.971 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.940 -7.273 9.853 1.00 0.00 H new ATOM 239 N GLN A 20 6.743 -2.678 9.875 1.00 0.00 N ATOM 240 CA GLN A 20 6.102 -1.484 9.340 1.00 0.00 C ATOM 241 C GLN A 20 6.574 -1.203 7.917 1.00 0.00 C ATOM 242 O GLN A 20 7.716 -1.492 7.564 1.00 0.00 O ATOM 243 CB GLN A 20 6.394 -0.277 10.234 1.00 0.00 C ATOM 244 CG GLN A 20 5.477 0.907 9.977 1.00 0.00 C ATOM 245 CD GLN A 20 5.772 2.082 10.888 1.00 0.00 C ATOM 246 OE1 GLN A 20 6.319 1.914 11.979 1.00 0.00 O ATOM 247 NE2 GLN A 20 5.410 3.281 10.446 1.00 0.00 N ATOM 0 H GLN A 20 7.248 -2.530 10.749 1.00 0.00 H new ATOM 0 HA GLN A 20 5.026 -1.660 9.319 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.301 -0.578 11.278 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.427 0.035 10.083 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.580 1.222 8.939 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.441 0.596 10.115 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.959 3.374 9.536 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.583 4.108 11.017 1.00 0.00 H new ATOM 256 N ASN A 21 5.686 -0.640 7.104 1.00 0.00 N ATOM 257 CA ASN A 21 6.012 -0.322 5.718 1.00 0.00 C ATOM 258 C ASN A 21 5.512 1.071 5.348 1.00 0.00 C ATOM 259 O ASN A 21 4.537 1.565 5.916 1.00 0.00 O ATOM 260 CB ASN A 21 5.401 -1.362 4.777 1.00 0.00 C ATOM 261 CG ASN A 21 5.360 -2.747 5.394 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.313 -3.392 5.430 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.505 -3.210 5.883 1.00 0.00 N ATOM 0 H ASN A 21 4.735 -0.395 7.381 1.00 0.00 H new ATOM 0 HA ASN A 21 7.097 -0.339 5.613 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.389 -1.056 4.510 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.978 -1.396 3.853 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.540 -4.136 6.310 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.349 -2.640 5.831 1.00 0.00 H new ATOM 270 N LYS A 22 6.185 1.700 4.391 1.00 0.00 N ATOM 271 CA LYS A 22 5.810 3.036 3.942 1.00 0.00 C ATOM 272 C LYS A 22 4.550 2.987 3.083 1.00 0.00 C ATOM 273 O LYS A 22 4.285 2.010 2.383 1.00 0.00 O ATOM 274 CB LYS A 22 6.955 3.671 3.151 1.00 0.00 C ATOM 275 CG LYS A 22 8.196 3.938 3.985 1.00 0.00 C ATOM 276 CD LYS A 22 9.154 4.879 3.274 1.00 0.00 C ATOM 277 CE LYS A 22 9.966 4.151 2.214 1.00 0.00 C ATOM 278 NZ LYS A 22 11.236 3.603 2.766 1.00 0.00 N ATOM 0 H LYS A 22 6.994 1.306 3.911 1.00 0.00 H new ATOM 0 HA LYS A 22 5.605 3.644 4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.219 3.016 2.321 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.610 4.610 2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.906 4.369 4.943 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.701 2.996 4.199 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.592 5.690 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.827 5.333 4.001 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.372 3.339 1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.191 4.835 1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.760 3.115 2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.815 4.381 3.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.021 2.931 3.530 1.00 0.00 H new ATOM 292 N PRO A 23 3.755 4.066 3.136 1.00 0.00 N ATOM 293 CA PRO A 23 2.511 4.171 2.367 1.00 0.00 C ATOM 294 C PRO A 23 2.765 4.310 0.870 1.00 0.00 C ATOM 295 O PRO A 23 1.911 3.968 0.053 1.00 0.00 O ATOM 296 CB PRO A 23 1.859 5.441 2.919 1.00 0.00 C ATOM 297 CG PRO A 23 2.993 6.253 3.442 1.00 0.00 C ATOM 298 CD PRO A 23 4.009 5.267 3.950 1.00 0.00 C ATOM 0 HA PRO A 23 1.893 3.279 2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.314 5.976 2.141 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.143 5.208 3.707 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.417 6.881 2.659 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.662 6.918 4.240 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.027 5.634 3.818 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.878 5.067 5.013 1.00 0.00 H new ATOM 306 N GLU A 24 3.944 4.813 0.519 1.00 0.00 N ATOM 307 CA GLU A 24 4.309 4.996 -0.881 1.00 0.00 C ATOM 308 C GLU A 24 4.761 3.678 -1.504 1.00 0.00 C ATOM 309 O GLU A 24 4.520 3.422 -2.683 1.00 0.00 O ATOM 310 CB GLU A 24 5.421 6.040 -1.009 1.00 0.00 C ATOM 311 CG GLU A 24 5.017 7.422 -0.522 1.00 0.00 C ATOM 312 CD GLU A 24 5.988 8.501 -0.959 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.461 8.443 -2.113 1.00 0.00 O ATOM 314 OE2 GLU A 24 6.274 9.406 -0.147 1.00 0.00 O ATOM 0 H GLU A 24 4.662 5.101 1.184 1.00 0.00 H new ATOM 0 HA GLU A 24 3.426 5.347 -1.416 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.290 5.704 -0.443 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.727 6.107 -2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.022 7.659 -0.899 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.953 7.415 0.566 1.00 0.00 H new ATOM 321 N ALA A 25 5.417 2.846 -0.701 1.00 0.00 N ATOM 322 CA ALA A 25 5.901 1.554 -1.172 1.00 0.00 C ATOM 323 C ALA A 25 4.742 0.619 -1.498 1.00 0.00 C ATOM 324 O ALA A 25 3.735 0.593 -0.788 1.00 0.00 O ATOM 325 CB ALA A 25 6.815 0.923 -0.132 1.00 0.00 C ATOM 0 H ALA A 25 5.625 3.044 0.278 1.00 0.00 H new ATOM 0 HA ALA A 25 6.469 1.718 -2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.169 -0.041 -0.496 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.667 1.578 0.049 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.264 0.780 0.797 1.00 0.00 H new ATOM 331 N ILE A 26 4.889 -0.146 -2.574 1.00 0.00 N ATOM 332 CA ILE A 26 3.854 -1.082 -2.993 1.00 0.00 C ATOM 333 C ILE A 26 4.025 -2.434 -2.308 1.00 0.00 C ATOM 334 O ILE A 26 3.048 -3.123 -2.015 1.00 0.00 O ATOM 335 CB ILE A 26 3.865 -1.288 -4.519 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.230 -1.806 -4.976 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.519 0.011 -5.231 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.208 -2.435 -6.351 1.00 0.00 C ATOM 0 H ILE A 26 5.715 -0.136 -3.172 1.00 0.00 H new ATOM 0 HA ILE A 26 2.898 -0.647 -2.700 1.00 0.00 H new ATOM 0 HB ILE A 26 3.111 -2.032 -4.776 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.942 -0.981 -4.974 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.591 -2.540 -4.255 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.531 -0.151 -6.309 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.526 0.341 -4.924 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.252 0.775 -4.971 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.209 -2.780 -6.610 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.521 -3.281 -6.353 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.878 -1.698 -7.083 1.00 0.00 H new ATOM 350 N LYS A 27 5.275 -2.807 -2.052 1.00 0.00 N ATOM 351 CA LYS A 27 5.576 -4.075 -1.398 1.00 0.00 C ATOM 352 C LYS A 27 6.526 -3.868 -0.223 1.00 0.00 C ATOM 353 O LYS A 27 7.283 -2.897 -0.186 1.00 0.00 O ATOM 354 CB LYS A 27 6.192 -5.055 -2.399 1.00 0.00 C ATOM 355 CG LYS A 27 7.402 -4.498 -3.130 1.00 0.00 C ATOM 356 CD LYS A 27 8.657 -4.586 -2.278 1.00 0.00 C ATOM 357 CE LYS A 27 9.908 -4.688 -3.137 1.00 0.00 C ATOM 358 NZ LYS A 27 10.229 -6.100 -3.485 1.00 0.00 N ATOM 0 H LYS A 27 6.096 -2.249 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 27 4.642 -4.491 -1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.483 -5.964 -1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.435 -5.338 -3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.552 -5.048 -4.059 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.218 -3.459 -3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.725 -3.707 -1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.593 -5.454 -1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.768 -4.111 -4.051 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.750 -4.244 -2.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.133 -6.369 -3.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.475 -6.724 -3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.304 -6.195 -4.518 1.00 0.00 H new ATOM 372 N CYS A 28 6.484 -4.787 0.736 1.00 0.00 N ATOM 373 CA CYS A 28 7.341 -4.707 1.912 1.00 0.00 C ATOM 374 C CYS A 28 8.805 -4.555 1.509 1.00 0.00 C ATOM 375 O CYS A 28 9.155 -4.693 0.336 1.00 0.00 O ATOM 376 CB CYS A 28 7.167 -5.953 2.782 1.00 0.00 C ATOM 377 SG CYS A 28 7.435 -5.662 4.560 1.00 0.00 S ATOM 0 H CYS A 28 5.864 -5.597 0.721 1.00 0.00 H new ATOM 0 HA CYS A 28 7.047 -3.828 2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.161 -6.347 2.637 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.862 -6.721 2.442 1.00 0.00 H new ATOM 0 HG CYS A 28 8.629 -6.057 4.889 1.00 0.00 H new ATOM 382 N VAL A 29 9.657 -4.271 2.489 1.00 0.00 N ATOM 383 CA VAL A 29 11.083 -4.102 2.237 1.00 0.00 C ATOM 384 C VAL A 29 11.882 -5.274 2.795 1.00 0.00 C ATOM 385 O VAL A 29 12.871 -5.703 2.201 1.00 0.00 O ATOM 386 CB VAL A 29 11.611 -2.794 2.857 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.425 -2.805 4.366 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.073 -2.585 2.493 1.00 0.00 C ATOM 0 H VAL A 29 9.384 -4.153 3.465 1.00 0.00 H new ATOM 0 HA VAL A 29 11.211 -4.061 1.155 1.00 0.00 H new ATOM 0 HB VAL A 29 11.036 -1.962 2.451 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.804 -1.873 4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.365 -2.905 4.601 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.972 -3.645 4.794 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.430 -1.657 2.939 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.665 -3.419 2.870 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.174 -2.529 1.409 1.00 0.00 H new ATOM 398 N ALA A 30 11.446 -5.790 3.940 1.00 0.00 N ATOM 399 CA ALA A 30 12.119 -6.915 4.577 1.00 0.00 C ATOM 400 C ALA A 30 11.780 -8.226 3.875 1.00 0.00 C ATOM 401 O ALA A 30 12.653 -8.878 3.302 1.00 0.00 O ATOM 402 CB ALA A 30 11.743 -6.990 6.049 1.00 0.00 C ATOM 0 H ALA A 30 10.629 -5.446 4.445 1.00 0.00 H new ATOM 0 HA ALA A 30 13.194 -6.757 4.496 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.253 -7.835 6.512 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.041 -6.068 6.548 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.665 -7.121 6.143 1.00 0.00 H new ATOM 408 N CYS A 31 10.508 -8.607 3.925 1.00 0.00 N ATOM 409 CA CYS A 31 10.054 -9.840 3.295 1.00 0.00 C ATOM 410 C CYS A 31 9.800 -9.630 1.805 1.00 0.00 C ATOM 411 O CYS A 31 9.791 -10.582 1.027 1.00 0.00 O ATOM 412 CB CYS A 31 8.779 -10.345 3.975 1.00 0.00 C ATOM 413 SG CYS A 31 7.349 -9.232 3.792 1.00 0.00 S ATOM 0 H CYS A 31 9.773 -8.079 4.396 1.00 0.00 H new ATOM 0 HA CYS A 31 10.840 -10.587 3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.522 -11.321 3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.979 -10.491 5.037 1.00 0.00 H new ATOM 0 HG CYS A 31 7.650 -8.058 4.261 1.00 0.00 H new ATOM 418 N GLU A 32 9.594 -8.375 1.418 1.00 0.00 N ATOM 419 CA GLU A 32 9.340 -8.039 0.022 1.00 0.00 C ATOM 420 C GLU A 32 8.039 -8.674 -0.462 1.00 0.00 C ATOM 421 O GLU A 32 7.994 -9.291 -1.528 1.00 0.00 O ATOM 422 CB GLU A 32 10.504 -8.501 -0.857 1.00 0.00 C ATOM 423 CG GLU A 32 11.822 -7.820 -0.530 1.00 0.00 C ATOM 424 CD GLU A 32 12.967 -8.320 -1.388 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.918 -9.491 -1.820 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.913 -7.541 -1.629 1.00 0.00 O ATOM 0 H GLU A 32 9.598 -7.575 2.051 1.00 0.00 H new ATOM 0 HA GLU A 32 9.246 -6.956 -0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.625 -9.579 -0.748 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.257 -8.312 -1.902 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.714 -6.744 -0.666 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.061 -7.986 0.520 1.00 0.00 H new ATOM 433 N THR A 33 6.982 -8.521 0.329 1.00 0.00 N ATOM 434 CA THR A 33 5.681 -9.080 -0.017 1.00 0.00 C ATOM 435 C THR A 33 4.784 -8.029 -0.660 1.00 0.00 C ATOM 436 O THR A 33 4.756 -6.868 -0.252 1.00 0.00 O ATOM 437 CB THR A 33 4.970 -9.655 1.223 1.00 0.00 C ATOM 438 OG1 THR A 33 4.018 -10.648 0.825 1.00 0.00 O ATOM 439 CG2 THR A 33 4.267 -8.555 2.003 1.00 0.00 C ATOM 0 H THR A 33 7.001 -8.014 1.214 1.00 0.00 H new ATOM 0 HA THR A 33 5.862 -9.884 -0.730 1.00 0.00 H new ATOM 0 HB THR A 33 5.722 -10.111 1.867 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.572 -11.010 1.619 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.772 -8.986 2.874 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.999 -7.816 2.330 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.525 -8.074 1.365 1.00 0.00 H new ATOM 447 N PRO A 34 4.033 -8.442 -1.691 1.00 0.00 N ATOM 448 CA PRO A 34 3.120 -7.551 -2.413 1.00 0.00 C ATOM 449 C PRO A 34 1.915 -7.149 -1.569 1.00 0.00 C ATOM 450 O PRO A 34 1.104 -7.992 -1.184 1.00 0.00 O ATOM 451 CB PRO A 34 2.676 -8.393 -3.612 1.00 0.00 C ATOM 452 CG PRO A 34 2.836 -9.804 -3.163 1.00 0.00 C ATOM 453 CD PRO A 34 4.016 -9.812 -2.232 1.00 0.00 C ATOM 0 HA PRO A 34 3.600 -6.612 -2.689 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.643 -8.179 -3.885 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.287 -8.185 -4.490 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.937 -10.156 -2.657 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.004 -10.467 -4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.900 -10.554 -1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.941 -10.048 -2.758 1.00 0.00 H new ATOM 461 N LYS A 35 1.803 -5.856 -1.285 1.00 0.00 N ATOM 462 CA LYS A 35 0.696 -5.340 -0.488 1.00 0.00 C ATOM 463 C LYS A 35 -0.632 -5.530 -1.214 1.00 0.00 C ATOM 464 O LYS A 35 -0.747 -5.300 -2.418 1.00 0.00 O ATOM 465 CB LYS A 35 0.912 -3.858 -0.176 1.00 0.00 C ATOM 466 CG LYS A 35 -0.057 -3.306 0.856 1.00 0.00 C ATOM 467 CD LYS A 35 -0.049 -1.787 0.871 1.00 0.00 C ATOM 468 CE LYS A 35 -1.272 -1.230 1.585 1.00 0.00 C ATOM 469 NZ LYS A 35 -2.528 -1.518 0.838 1.00 0.00 N ATOM 0 H LYS A 35 2.466 -5.145 -1.595 1.00 0.00 H new ATOM 0 HA LYS A 35 0.662 -5.900 0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.931 -3.716 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.815 -3.283 -1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.064 -3.663 0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.209 -3.682 1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.855 -1.432 1.365 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.021 -1.412 -0.152 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.337 -1.660 2.584 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.161 -0.153 1.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.274 -0.862 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.361 -1.397 -0.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.827 -2.496 1.026 1.00 0.00 H new