USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 43 THR OG1 : rot 180:sc= 0.201 USER MOD Set 1.2: A 46 GLN : amide:sc= 1.19 K(o=1.4,f=-0.8) USER MOD Set 2.1: A 10 THR OG1 : rot -91:sc= 0.112 USER MOD Set 2.2: A 13 GLN : amide:sc= 0.621 K(o=0.73,f=-0.47) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.205 K(o=-0.21,f=-0.91) USER MOD Single : A 22 ASN : amide:sc= 1.22 K(o=1.2,f=-0.28) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.178 USER MOD Single : A 32 THR OG1 : rot 160:sc= 0.0222 USER MOD Single : A 34 CYS SG : rot 74:sc= 0.882 USER MOD Single : A 47 THR OG1 : rot -140:sc= 0.0285 USER MOD Single : A 48 GLN : amide:sc= -0.445 K(o=-0.44,f=-1.4) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.96! K(o=-3!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 9.870 -1.826 0.487 1.00 0.00 N ATOM 105 CA PRO A 9 9.216 -2.409 1.656 1.00 0.00 C ATOM 106 C PRO A 9 9.633 -3.855 1.893 1.00 0.00 C ATOM 107 O PRO A 9 9.369 -4.740 1.072 1.00 0.00 O ATOM 108 CB PRO A 9 7.715 -2.334 1.325 1.00 0.00 C ATOM 109 CG PRO A 9 7.610 -1.465 0.113 1.00 0.00 C ATOM 110 CD PRO A 9 8.919 -1.599 -0.608 1.00 0.00 C ATOM 0 HA PRO A 9 9.486 -1.877 2.568 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.307 -3.326 1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.151 -1.914 2.158 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.781 -1.779 -0.522 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.423 -0.428 0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.909 -2.429 -1.314 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.162 -0.701 -1.176 1.00 0.00 H new ATOM 118 N THR A 10 10.285 -4.080 3.017 1.00 0.00 N ATOM 119 CA THR A 10 10.714 -5.408 3.409 1.00 0.00 C ATOM 120 C THR A 10 9.546 -6.209 3.980 1.00 0.00 C ATOM 121 O THR A 10 8.424 -5.702 4.064 1.00 0.00 O ATOM 122 CB THR A 10 11.830 -5.302 4.455 1.00 0.00 C ATOM 123 OG1 THR A 10 11.648 -4.109 5.232 1.00 0.00 O ATOM 124 CG2 THR A 10 13.190 -5.267 3.781 1.00 0.00 C ATOM 0 H THR A 10 10.532 -3.348 3.683 1.00 0.00 H new ATOM 0 HA THR A 10 11.088 -5.926 2.526 1.00 0.00 H new ATOM 0 HB THR A 10 11.784 -6.175 5.106 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.140 -3.370 4.817 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.970 -5.192 4.539 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.333 -6.180 3.203 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.245 -4.404 3.117 1.00 0.00 H new ATOM 132 N GLU A 11 9.813 -7.448 4.377 1.00 0.00 N ATOM 133 CA GLU A 11 8.790 -8.320 4.946 1.00 0.00 C ATOM 134 C GLU A 11 8.120 -7.660 6.147 1.00 0.00 C ATOM 135 O GLU A 11 6.894 -7.660 6.268 1.00 0.00 O ATOM 136 CB GLU A 11 9.413 -9.650 5.370 1.00 0.00 C ATOM 137 CG GLU A 11 9.303 -10.737 4.317 1.00 0.00 C ATOM 138 CD GLU A 11 7.905 -11.299 4.225 1.00 0.00 C ATOM 139 OE1 GLU A 11 7.569 -12.210 5.010 1.00 0.00 O ATOM 140 OE2 GLU A 11 7.129 -10.827 3.371 1.00 0.00 O ATOM 0 H GLU A 11 10.737 -7.875 4.315 1.00 0.00 H new ATOM 0 HA GLU A 11 8.033 -8.501 4.183 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.465 -9.490 5.606 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.930 -9.992 6.285 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.595 -10.333 3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.001 -11.540 4.551 1.00 0.00 H new ATOM 147 N ASP A 12 8.946 -7.096 7.020 1.00 0.00 N ATOM 148 CA ASP A 12 8.478 -6.410 8.222 1.00 0.00 C ATOM 149 C ASP A 12 7.616 -5.206 7.856 1.00 0.00 C ATOM 150 O ASP A 12 6.581 -4.949 8.472 1.00 0.00 O ATOM 151 CB ASP A 12 9.690 -5.956 9.040 1.00 0.00 C ATOM 152 CG ASP A 12 9.344 -5.576 10.464 1.00 0.00 C ATOM 153 OD1 ASP A 12 8.336 -6.079 10.999 1.00 0.00 O ATOM 154 OD2 ASP A 12 10.104 -4.788 11.067 1.00 0.00 O ATOM 0 H ASP A 12 9.961 -7.100 6.916 1.00 0.00 H new ATOM 0 HA ASP A 12 7.869 -7.096 8.810 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.430 -6.756 9.055 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.154 -5.102 8.546 1.00 0.00 H new ATOM 159 N GLN A 13 8.042 -4.489 6.828 1.00 0.00 N ATOM 160 CA GLN A 13 7.372 -3.285 6.392 1.00 0.00 C ATOM 161 C GLN A 13 6.040 -3.586 5.720 1.00 0.00 C ATOM 162 O GLN A 13 5.082 -2.824 5.857 1.00 0.00 O ATOM 163 CB GLN A 13 8.282 -2.519 5.446 1.00 0.00 C ATOM 164 CG GLN A 13 8.737 -1.206 6.033 1.00 0.00 C ATOM 165 CD GLN A 13 9.344 -1.341 7.407 1.00 0.00 C ATOM 166 OE1 GLN A 13 10.093 -2.276 7.688 1.00 0.00 O ATOM 167 NE2 GLN A 13 9.033 -0.398 8.275 1.00 0.00 N ATOM 0 H GLN A 13 8.864 -4.730 6.275 1.00 0.00 H new ATOM 0 HA GLN A 13 7.156 -2.678 7.271 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.153 -3.130 5.208 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.756 -2.334 4.509 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.468 -0.752 5.364 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.887 -0.526 6.085 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.408 0.360 8.002 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.417 -0.427 9.219 1.00 0.00 H new ATOM 176 N VAL A 14 5.985 -4.694 4.993 1.00 0.00 N ATOM 177 CA VAL A 14 4.756 -5.124 4.338 1.00 0.00 C ATOM 178 C VAL A 14 3.638 -5.317 5.365 1.00 0.00 C ATOM 179 O VAL A 14 2.468 -5.069 5.076 1.00 0.00 O ATOM 180 CB VAL A 14 4.984 -6.427 3.536 1.00 0.00 C ATOM 181 CG1 VAL A 14 3.667 -7.080 3.138 1.00 0.00 C ATOM 182 CG2 VAL A 14 5.825 -6.138 2.304 1.00 0.00 C ATOM 0 H VAL A 14 6.781 -5.314 4.841 1.00 0.00 H new ATOM 0 HA VAL A 14 4.454 -4.343 3.640 1.00 0.00 H new ATOM 0 HB VAL A 14 5.516 -7.128 4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.868 -7.992 2.576 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.096 -7.324 4.034 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.092 -6.392 2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.981 -7.061 1.745 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.309 -5.414 1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.789 -5.731 2.609 1.00 0.00 H new ATOM 192 N GLU A 15 4.015 -5.709 6.576 1.00 0.00 N ATOM 193 CA GLU A 15 3.049 -5.910 7.649 1.00 0.00 C ATOM 194 C GLU A 15 2.420 -4.579 8.052 1.00 0.00 C ATOM 195 O GLU A 15 1.200 -4.454 8.161 1.00 0.00 O ATOM 196 CB GLU A 15 3.726 -6.560 8.855 1.00 0.00 C ATOM 197 CG GLU A 15 3.110 -7.890 9.249 1.00 0.00 C ATOM 198 CD GLU A 15 1.819 -7.725 10.022 1.00 0.00 C ATOM 199 OE1 GLU A 15 1.876 -7.324 11.205 1.00 0.00 O ATOM 200 OE2 GLU A 15 0.742 -8.001 9.454 1.00 0.00 O ATOM 0 H GLU A 15 4.983 -5.894 6.840 1.00 0.00 H new ATOM 0 HA GLU A 15 2.262 -6.573 7.289 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.782 -6.709 8.632 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.672 -5.878 9.703 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.920 -8.479 8.352 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.822 -8.452 9.853 1.00 0.00 H new ATOM 207 N ILE A 16 3.271 -3.579 8.248 1.00 0.00 N ATOM 208 CA ILE A 16 2.832 -2.241 8.612 1.00 0.00 C ATOM 209 C ILE A 16 2.001 -1.625 7.484 1.00 0.00 C ATOM 210 O ILE A 16 1.049 -0.874 7.721 1.00 0.00 O ATOM 211 CB ILE A 16 4.057 -1.347 8.913 1.00 0.00 C ATOM 212 CG1 ILE A 16 4.887 -1.949 10.051 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.633 0.069 9.260 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.330 -1.499 10.056 1.00 0.00 C ATOM 0 H ILE A 16 4.283 -3.674 8.159 1.00 0.00 H new ATOM 0 HA ILE A 16 2.211 -2.309 9.505 1.00 0.00 H new ATOM 0 HB ILE A 16 4.671 -1.302 8.013 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.429 -1.681 11.003 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.855 -3.036 9.976 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.516 0.673 9.466 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.086 0.501 8.422 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.992 0.051 10.141 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.854 -1.966 10.890 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.805 -1.791 9.119 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.373 -0.415 10.163 1.00 0.00 H new ATOM 226 N LEU A 17 2.370 -1.966 6.259 1.00 0.00 N ATOM 227 CA LEU A 17 1.692 -1.468 5.073 1.00 0.00 C ATOM 228 C LEU A 17 0.314 -2.102 4.922 1.00 0.00 C ATOM 229 O LEU A 17 -0.677 -1.401 4.718 1.00 0.00 O ATOM 230 CB LEU A 17 2.538 -1.771 3.835 1.00 0.00 C ATOM 231 CG LEU A 17 3.065 -0.552 3.075 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.126 0.670 3.971 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.434 -0.850 2.493 1.00 0.00 C ATOM 0 H LEU A 17 3.147 -2.595 6.059 1.00 0.00 H new ATOM 0 HA LEU A 17 1.562 -0.391 5.177 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.388 -2.381 4.139 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.942 -2.374 3.149 1.00 0.00 H new ATOM 0 HG LEU A 17 2.373 -0.335 2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.504 1.520 3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.127 0.898 4.343 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.790 0.472 4.812 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.799 0.025 1.955 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.126 -1.095 3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.362 -1.694 1.807 1.00 0.00 H new ATOM 245 N GLU A 18 0.262 -3.426 5.029 1.00 0.00 N ATOM 246 CA GLU A 18 -0.985 -4.164 4.866 1.00 0.00 C ATOM 247 C GLU A 18 -2.025 -3.717 5.888 1.00 0.00 C ATOM 248 O GLU A 18 -3.169 -3.430 5.527 1.00 0.00 O ATOM 249 CB GLU A 18 -0.739 -5.671 4.989 1.00 0.00 C ATOM 250 CG GLU A 18 -1.696 -6.515 4.160 1.00 0.00 C ATOM 251 CD GLU A 18 -2.973 -6.846 4.905 1.00 0.00 C ATOM 252 OE1 GLU A 18 -2.936 -6.923 6.149 1.00 0.00 O ATOM 253 OE2 GLU A 18 -4.021 -7.033 4.250 1.00 0.00 O ATOM 0 H GLU A 18 1.073 -4.012 5.229 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.371 -3.951 3.869 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.284 -5.890 4.682 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.827 -5.961 6.036 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.943 -5.982 3.242 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.199 -7.440 3.868 1.00 0.00 H new ATOM 260 N TYR A 19 -1.616 -3.641 7.155 1.00 0.00 N ATOM 261 CA TYR A 19 -2.508 -3.207 8.225 1.00 0.00 C ATOM 262 C TYR A 19 -3.124 -1.855 7.885 1.00 0.00 C ATOM 263 O TYR A 19 -4.321 -1.643 8.062 1.00 0.00 O ATOM 264 CB TYR A 19 -1.746 -3.123 9.559 1.00 0.00 C ATOM 265 CG TYR A 19 -2.266 -2.058 10.509 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.463 -2.232 11.194 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.565 -0.871 10.707 1.00 0.00 C ATOM 268 CE1 TYR A 19 -3.943 -1.260 12.051 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.040 0.105 11.564 1.00 0.00 C ATOM 270 CZ TYR A 19 -3.231 -0.093 12.232 1.00 0.00 C ATOM 271 OH TYR A 19 -3.710 0.878 13.087 1.00 0.00 O ATOM 0 H TYR A 19 -0.672 -3.875 7.463 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.308 -3.941 8.327 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.797 -4.092 10.055 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.694 -2.926 9.352 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.027 -3.142 11.054 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.635 -0.710 10.182 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.873 -1.414 12.578 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.481 1.018 11.710 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.089 1.636 13.102 1.00 0.00 H new ATOM 281 N ASN A 20 -2.296 -0.951 7.377 1.00 0.00 N ATOM 282 CA ASN A 20 -2.742 0.393 7.041 1.00 0.00 C ATOM 283 C ASN A 20 -3.680 0.370 5.842 1.00 0.00 C ATOM 284 O ASN A 20 -4.840 0.767 5.943 1.00 0.00 O ATOM 285 CB ASN A 20 -1.543 1.285 6.725 1.00 0.00 C ATOM 286 CG ASN A 20 -1.159 2.182 7.879 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.847 3.153 8.188 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.050 1.859 8.522 1.00 0.00 N ATOM 0 H ASN A 20 -1.309 -1.126 7.189 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.278 0.793 7.902 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.691 0.659 6.458 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.773 1.899 5.854 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.266 2.425 9.310 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.490 1.044 8.231 1.00 0.00 H new ATOM 295 N PHE A 21 -3.170 -0.137 4.724 1.00 0.00 N ATOM 296 CA PHE A 21 -3.878 -0.116 3.445 1.00 0.00 C ATOM 297 C PHE A 21 -5.256 -0.771 3.548 1.00 0.00 C ATOM 298 O PHE A 21 -6.235 -0.266 3.001 1.00 0.00 O ATOM 299 CB PHE A 21 -3.014 -0.818 2.388 1.00 0.00 C ATOM 300 CG PHE A 21 -3.741 -1.242 1.143 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.907 -0.359 0.092 1.00 0.00 C ATOM 302 CD2 PHE A 21 -4.238 -2.532 1.015 1.00 0.00 C ATOM 303 CE1 PHE A 21 -4.562 -0.745 -1.060 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.893 -2.924 -0.136 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.054 -2.029 -1.177 1.00 0.00 C ATOM 0 H PHE A 21 -2.251 -0.576 4.678 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.046 0.921 3.153 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.201 -0.149 2.104 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.559 -1.699 2.841 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.519 0.646 0.174 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.111 -3.236 1.824 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.689 -0.042 -1.870 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.279 -3.929 -0.223 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.563 -2.334 -2.079 1.00 0.00 H new ATOM 315 N ASN A 22 -5.334 -1.881 4.267 1.00 0.00 N ATOM 316 CA ASN A 22 -6.585 -2.624 4.371 1.00 0.00 C ATOM 317 C ASN A 22 -7.517 -2.013 5.415 1.00 0.00 C ATOM 318 O ASN A 22 -8.663 -2.438 5.560 1.00 0.00 O ATOM 319 CB ASN A 22 -6.311 -4.091 4.709 1.00 0.00 C ATOM 320 CG ASN A 22 -7.090 -5.040 3.820 1.00 0.00 C ATOM 321 OD1 ASN A 22 -8.237 -4.775 3.460 1.00 0.00 O ATOM 322 ND2 ASN A 22 -6.474 -6.154 3.463 1.00 0.00 N ATOM 0 H ASN A 22 -4.554 -2.286 4.784 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.081 -2.567 3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.245 -4.293 4.606 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.571 -4.276 5.751 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.950 -6.832 2.867 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.523 -6.336 3.783 1.00 0.00 H new ATOM 329 N LYS A 23 -7.028 -1.012 6.134 1.00 0.00 N ATOM 330 CA LYS A 23 -7.815 -0.376 7.180 1.00 0.00 C ATOM 331 C LYS A 23 -8.342 0.984 6.730 1.00 0.00 C ATOM 332 O LYS A 23 -9.544 1.147 6.523 1.00 0.00 O ATOM 333 CB LYS A 23 -6.987 -0.215 8.454 1.00 0.00 C ATOM 334 CG LYS A 23 -7.400 -1.154 9.575 1.00 0.00 C ATOM 335 CD LYS A 23 -8.239 -0.443 10.624 1.00 0.00 C ATOM 336 CE LYS A 23 -7.370 0.352 11.584 1.00 0.00 C ATOM 337 NZ LYS A 23 -8.171 1.303 12.395 1.00 0.00 N ATOM 0 H LYS A 23 -6.093 -0.624 6.012 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.668 -1.023 7.388 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.937 -0.386 8.218 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.072 0.814 8.804 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.966 -1.988 9.161 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.510 -1.574 10.044 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.947 0.225 10.134 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.824 -1.175 11.181 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.839 -0.333 12.246 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.615 0.901 11.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.543 1.826 13.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.658 1.972 11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.875 0.777 12.952 1.00 0.00 H new ATOM 351 N VAL A 24 -7.437 1.946 6.559 1.00 0.00 N ATOM 352 CA VAL A 24 -7.825 3.330 6.283 1.00 0.00 C ATOM 353 C VAL A 24 -8.543 3.467 4.941 1.00 0.00 C ATOM 354 O VAL A 24 -9.735 3.783 4.895 1.00 0.00 O ATOM 355 CB VAL A 24 -6.605 4.299 6.335 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.365 3.685 5.702 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.921 5.633 5.670 1.00 0.00 C ATOM 0 H VAL A 24 -6.430 1.794 6.607 1.00 0.00 H new ATOM 0 HA VAL A 24 -8.521 3.612 7.073 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.396 4.477 7.390 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.538 4.393 5.759 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.098 2.772 6.235 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.569 3.449 4.658 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.048 6.283 5.725 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.183 5.466 4.625 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.758 6.106 6.183 1.00 0.00 H new ATOM 447 N PRO A 30 -3.241 11.757 0.937 1.00 0.00 N ATOM 448 CA PRO A 30 -2.173 12.623 1.447 1.00 0.00 C ATOM 449 C PRO A 30 -2.122 12.632 2.974 1.00 0.00 C ATOM 450 O PRO A 30 -1.051 12.761 3.569 1.00 0.00 O ATOM 451 CB PRO A 30 -2.543 14.013 0.916 1.00 0.00 C ATOM 452 CG PRO A 30 -4.002 13.943 0.631 1.00 0.00 C ATOM 453 CD PRO A 30 -4.280 12.523 0.227 1.00 0.00 C ATOM 0 HA PRO A 30 -1.188 12.284 1.126 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.321 14.787 1.650 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.977 14.255 0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.584 14.219 1.510 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.277 14.636 -0.164 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -5.282 12.210 0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.209 12.391 -0.853 1.00 0.00 H new ATOM 461 N THR A 31 -3.285 12.493 3.593 1.00 0.00 N ATOM 462 CA THR A 31 -3.396 12.465 5.041 1.00 0.00 C ATOM 463 C THR A 31 -2.643 11.273 5.622 1.00 0.00 C ATOM 464 O THR A 31 -1.871 11.410 6.571 1.00 0.00 O ATOM 465 CB THR A 31 -4.873 12.382 5.453 1.00 0.00 C ATOM 466 OG1 THR A 31 -5.694 12.416 4.275 1.00 0.00 O ATOM 467 CG2 THR A 31 -5.249 13.533 6.371 1.00 0.00 C ATOM 0 H THR A 31 -4.176 12.397 3.105 1.00 0.00 H new ATOM 0 HA THR A 31 -2.956 13.383 5.432 1.00 0.00 H new ATOM 0 HB THR A 31 -5.032 11.449 5.994 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.638 12.362 4.532 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.300 13.450 6.647 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.634 13.497 7.270 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.083 14.479 5.855 1.00 0.00 H new ATOM 475 N THR A 32 -2.864 10.112 5.025 1.00 0.00 N ATOM 476 CA THR A 32 -2.274 8.874 5.497 1.00 0.00 C ATOM 477 C THR A 32 -0.811 8.732 5.077 1.00 0.00 C ATOM 478 O THR A 32 0.039 8.397 5.899 1.00 0.00 O ATOM 479 CB THR A 32 -3.066 7.668 4.964 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.439 8.042 4.765 1.00 0.00 O ATOM 481 CG2 THR A 32 -2.982 6.490 5.927 1.00 0.00 C ATOM 0 H THR A 32 -3.456 10.004 4.202 1.00 0.00 H new ATOM 0 HA THR A 32 -2.315 8.901 6.586 1.00 0.00 H new ATOM 0 HB THR A 32 -2.630 7.361 4.013 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.863 7.412 4.146 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.551 5.651 5.526 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.940 6.196 6.052 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.395 6.780 6.893 1.00 0.00 H new ATOM 489 N LEU A 33 -0.526 9.029 3.810 1.00 0.00 N ATOM 490 CA LEU A 33 0.766 8.706 3.203 1.00 0.00 C ATOM 491 C LEU A 33 1.944 9.263 3.994 1.00 0.00 C ATOM 492 O LEU A 33 2.760 8.505 4.514 1.00 0.00 O ATOM 493 CB LEU A 33 0.820 9.247 1.771 1.00 0.00 C ATOM 494 CG LEU A 33 0.136 8.382 0.713 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.340 8.987 -0.666 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.669 6.960 0.756 1.00 0.00 C ATOM 0 H LEU A 33 -1.177 9.496 3.179 1.00 0.00 H new ATOM 0 HA LEU A 33 0.852 7.619 3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.362 10.236 1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.865 9.376 1.489 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.932 8.350 0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.151 8.363 -1.413 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.089 9.989 -0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.406 9.043 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.169 6.361 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.742 6.968 0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.479 6.530 1.739 1.00 0.00 H new ATOM 508 N CYS A 34 2.014 10.576 4.107 1.00 0.00 N ATOM 509 CA CYS A 34 3.166 11.226 4.714 1.00 0.00 C ATOM 510 C CYS A 34 3.270 10.929 6.212 1.00 0.00 C ATOM 511 O CYS A 34 4.372 10.830 6.758 1.00 0.00 O ATOM 512 CB CYS A 34 3.089 12.732 4.469 1.00 0.00 C ATOM 513 SG CYS A 34 2.135 13.179 2.997 1.00 0.00 S ATOM 0 H CYS A 34 1.287 11.216 3.787 1.00 0.00 H new ATOM 0 HA CYS A 34 4.066 10.825 4.248 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.642 13.211 5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.100 13.128 4.371 1.00 0.00 H new ATOM 0 HG CYS A 34 0.868 13.008 3.232 1.00 0.00 H new ATOM 519 N LEU A 35 2.129 10.757 6.870 1.00 0.00 N ATOM 520 CA LEU A 35 2.114 10.561 8.309 1.00 0.00 C ATOM 521 C LEU A 35 2.563 9.143 8.673 1.00 0.00 C ATOM 522 O LEU A 35 3.426 8.962 9.534 1.00 0.00 O ATOM 523 CB LEU A 35 0.719 10.878 8.877 1.00 0.00 C ATOM 524 CG LEU A 35 0.016 9.740 9.621 1.00 0.00 C ATOM 525 CD1 LEU A 35 0.320 9.797 11.111 1.00 0.00 C ATOM 526 CD2 LEU A 35 -1.485 9.793 9.386 1.00 0.00 C ATOM 0 H LEU A 35 1.209 10.750 6.430 1.00 0.00 H new ATOM 0 HA LEU A 35 2.825 11.251 8.762 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.810 11.726 9.556 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.079 11.196 8.054 1.00 0.00 H new ATOM 0 HG LEU A 35 0.396 8.796 9.229 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.191 8.978 11.618 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.395 9.706 11.267 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.026 10.748 11.517 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.966 8.976 9.923 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.876 10.744 9.746 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.690 9.697 8.320 1.00 0.00 H new ATOM 538 N ILE A 36 2.009 8.141 7.999 1.00 0.00 N ATOM 539 CA ILE A 36 2.323 6.759 8.334 1.00 0.00 C ATOM 540 C ILE A 36 3.673 6.351 7.764 1.00 0.00 C ATOM 541 O ILE A 36 4.320 5.455 8.295 1.00 0.00 O ATOM 542 CB ILE A 36 1.234 5.764 7.869 1.00 0.00 C ATOM 543 CG1 ILE A 36 1.247 5.601 6.347 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.137 6.211 8.351 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.137 4.162 5.897 1.00 0.00 C ATOM 0 H ILE A 36 1.350 8.257 7.229 1.00 0.00 H new ATOM 0 HA ILE A 36 2.362 6.714 9.422 1.00 0.00 H new ATOM 0 HB ILE A 36 1.455 4.792 8.310 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.422 6.171 5.921 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.168 6.029 5.951 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.891 5.499 8.015 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.142 6.258 9.440 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.362 7.197 7.944 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.152 4.119 4.808 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.976 3.591 6.294 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.203 3.736 6.264 1.00 0.00 H new ATOM 557 N ALA A 37 4.103 7.010 6.690 1.00 0.00 N ATOM 558 CA ALA A 37 5.412 6.738 6.108 1.00 0.00 C ATOM 559 C ALA A 37 6.515 7.033 7.117 1.00 0.00 C ATOM 560 O ALA A 37 7.377 6.195 7.367 1.00 0.00 O ATOM 561 CB ALA A 37 5.621 7.556 4.843 1.00 0.00 C ATOM 0 H ALA A 37 3.566 7.732 6.209 1.00 0.00 H new ATOM 0 HA ALA A 37 5.454 5.681 5.844 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.604 7.337 4.426 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.852 7.301 4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.557 8.618 5.081 1.00 0.00 H new ATOM 567 N ALA A 38 6.462 8.218 7.714 1.00 0.00 N ATOM 568 CA ALA A 38 7.456 8.625 8.700 1.00 0.00 C ATOM 569 C ALA A 38 7.441 7.683 9.904 1.00 0.00 C ATOM 570 O ALA A 38 8.494 7.309 10.428 1.00 0.00 O ATOM 571 CB ALA A 38 7.203 10.061 9.140 1.00 0.00 C ATOM 0 H ALA A 38 5.740 8.915 7.532 1.00 0.00 H new ATOM 0 HA ALA A 38 8.443 8.570 8.240 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.952 10.353 9.876 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.266 10.723 8.276 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.210 10.136 9.583 1.00 0.00 H new ATOM 577 N GLU A 39 6.241 7.283 10.314 1.00 0.00 N ATOM 578 CA GLU A 39 6.070 6.396 11.459 1.00 0.00 C ATOM 579 C GLU A 39 6.592 4.991 11.148 1.00 0.00 C ATOM 580 O GLU A 39 7.218 4.345 11.993 1.00 0.00 O ATOM 581 CB GLU A 39 4.589 6.333 11.853 1.00 0.00 C ATOM 582 CG GLU A 39 4.335 5.594 13.157 1.00 0.00 C ATOM 583 CD GLU A 39 3.404 4.414 12.983 1.00 0.00 C ATOM 584 OE1 GLU A 39 3.553 3.676 11.988 1.00 0.00 O ATOM 585 OE2 GLU A 39 2.518 4.219 13.837 1.00 0.00 O ATOM 0 H GLU A 39 5.368 7.562 9.867 1.00 0.00 H new ATOM 0 HA GLU A 39 6.648 6.796 12.292 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.202 7.348 11.939 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.030 5.845 11.054 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.284 5.247 13.565 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.909 6.284 13.885 1.00 0.00 H new ATOM 592 N ALA A 40 6.343 4.530 9.931 1.00 0.00 N ATOM 593 CA ALA A 40 6.717 3.182 9.523 1.00 0.00 C ATOM 594 C ALA A 40 8.115 3.135 8.915 1.00 0.00 C ATOM 595 O ALA A 40 8.468 2.167 8.252 1.00 0.00 O ATOM 596 CB ALA A 40 5.700 2.635 8.532 1.00 0.00 C ATOM 0 H ALA A 40 5.880 5.074 9.203 1.00 0.00 H new ATOM 0 HA ALA A 40 6.727 2.560 10.418 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.989 1.627 8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.716 2.607 8.999 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.666 3.278 7.653 1.00 0.00 H new ATOM 602 N GLY A 41 8.896 4.189 9.121 1.00 0.00 N ATOM 603 CA GLY A 41 10.266 4.217 8.623 1.00 0.00 C ATOM 604 C GLY A 41 10.343 4.120 7.108 1.00 0.00 C ATOM 605 O GLY A 41 11.360 3.698 6.551 1.00 0.00 O ATOM 0 H GLY A 41 8.608 5.028 9.624 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.748 5.139 8.949 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.825 3.392 9.064 1.00 0.00 H new ATOM 609 N LEU A 42 9.263 4.508 6.450 1.00 0.00 N ATOM 610 CA LEU A 42 9.161 4.449 5.005 1.00 0.00 C ATOM 611 C LEU A 42 9.222 5.854 4.420 1.00 0.00 C ATOM 612 O LEU A 42 9.369 6.833 5.156 1.00 0.00 O ATOM 613 CB LEU A 42 7.849 3.778 4.614 1.00 0.00 C ATOM 614 CG LEU A 42 7.940 2.276 4.385 1.00 0.00 C ATOM 615 CD1 LEU A 42 7.031 1.557 5.357 1.00 0.00 C ATOM 616 CD2 LEU A 42 7.576 1.921 2.955 1.00 0.00 C ATOM 0 H LEU A 42 8.429 4.875 6.908 1.00 0.00 H new ATOM 0 HA LEU A 42 9.994 3.868 4.609 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.114 3.968 5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.475 4.247 3.704 1.00 0.00 H new ATOM 0 HG LEU A 42 8.969 1.959 4.555 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.098 0.482 5.191 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.336 1.786 6.378 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.003 1.884 5.204 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.649 0.842 2.818 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.556 2.245 2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.261 2.421 2.270 1.00 0.00 H new ATOM 628 N THR A 43 9.115 5.958 3.108 1.00 0.00 N ATOM 629 CA THR A 43 9.033 7.257 2.461 1.00 0.00 C ATOM 630 C THR A 43 7.728 7.382 1.686 1.00 0.00 C ATOM 631 O THR A 43 7.060 6.380 1.418 1.00 0.00 O ATOM 632 CB THR A 43 10.217 7.512 1.511 1.00 0.00 C ATOM 633 OG1 THR A 43 10.882 6.281 1.204 1.00 0.00 O ATOM 634 CG2 THR A 43 11.208 8.490 2.125 1.00 0.00 C ATOM 0 H THR A 43 9.083 5.162 2.470 1.00 0.00 H new ATOM 0 HA THR A 43 9.069 8.007 3.251 1.00 0.00 H new ATOM 0 HB THR A 43 9.823 7.947 0.593 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.632 6.457 0.598 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.035 8.653 1.433 1.00 0.00 H new ATOM 0 HG22 THR A 43 10.708 9.438 2.323 1.00 0.00 H new ATOM 0 HG23 THR A 43 11.592 8.081 3.059 1.00 0.00 H new ATOM 642 N GLU A 44 7.384 8.610 1.325 1.00 0.00 N ATOM 643 CA GLU A 44 6.116 8.910 0.670 1.00 0.00 C ATOM 644 C GLU A 44 5.924 8.084 -0.602 1.00 0.00 C ATOM 645 O GLU A 44 4.876 7.463 -0.802 1.00 0.00 O ATOM 646 CB GLU A 44 6.058 10.399 0.339 1.00 0.00 C ATOM 647 CG GLU A 44 6.010 11.294 1.571 1.00 0.00 C ATOM 648 CD GLU A 44 6.906 12.512 1.452 1.00 0.00 C ATOM 649 OE1 GLU A 44 6.947 13.123 0.363 1.00 0.00 O ATOM 650 OE2 GLU A 44 7.564 12.873 2.451 1.00 0.00 O ATOM 0 H GLU A 44 7.975 9.427 1.477 1.00 0.00 H new ATOM 0 HA GLU A 44 5.310 8.648 1.355 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.930 10.664 -0.259 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.179 10.593 -0.275 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.983 11.620 1.737 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.307 10.715 2.446 1.00 0.00 H new ATOM 657 N GLU A 45 6.943 8.076 -1.452 1.00 0.00 N ATOM 658 CA GLU A 45 6.898 7.336 -2.709 1.00 0.00 C ATOM 659 C GLU A 45 6.713 5.845 -2.454 1.00 0.00 C ATOM 660 O GLU A 45 5.894 5.197 -3.102 1.00 0.00 O ATOM 661 CB GLU A 45 8.178 7.565 -3.518 1.00 0.00 C ATOM 662 CG GLU A 45 8.701 8.991 -3.459 1.00 0.00 C ATOM 663 CD GLU A 45 9.662 9.206 -2.310 1.00 0.00 C ATOM 664 OE1 GLU A 45 9.197 9.545 -1.202 1.00 0.00 O ATOM 665 OE2 GLU A 45 10.880 9.025 -2.511 1.00 0.00 O ATOM 0 H GLU A 45 7.817 8.577 -1.293 1.00 0.00 H new ATOM 0 HA GLU A 45 6.046 7.704 -3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.952 6.890 -3.153 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.990 7.301 -4.559 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.201 9.231 -4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.861 9.679 -3.361 1.00 0.00 H new ATOM 672 N GLN A 46 7.469 5.318 -1.500 1.00 0.00 N ATOM 673 CA GLN A 46 7.403 3.907 -1.141 1.00 0.00 C ATOM 674 C GLN A 46 5.984 3.487 -0.778 1.00 0.00 C ATOM 675 O GLN A 46 5.451 2.523 -1.328 1.00 0.00 O ATOM 676 CB GLN A 46 8.315 3.639 0.046 1.00 0.00 C ATOM 677 CG GLN A 46 9.791 3.691 -0.283 1.00 0.00 C ATOM 678 CD GLN A 46 10.608 2.878 0.696 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.638 1.655 0.629 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.264 3.553 1.624 1.00 0.00 N ATOM 0 H GLN A 46 8.143 5.854 -0.954 1.00 0.00 H new ATOM 0 HA GLN A 46 7.724 3.328 -2.007 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.102 4.370 0.826 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.080 2.657 0.456 1.00 0.00 H new ATOM 0 HG2 GLN A 46 9.953 3.315 -1.293 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.131 4.726 -0.270 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.213 4.572 1.646 1.00 0.00 H new ATOM 0 HE22 GLN A 46 11.821 3.055 2.319 1.00 0.00 H new ATOM 689 N THR A 47 5.379 4.216 0.151 1.00 0.00 N ATOM 690 CA THR A 47 4.045 3.891 0.629 1.00 0.00 C ATOM 691 C THR A 47 3.016 3.991 -0.491 1.00 0.00 C ATOM 692 O THR A 47 2.182 3.104 -0.658 1.00 0.00 O ATOM 693 CB THR A 47 3.639 4.821 1.784 1.00 0.00 C ATOM 694 OG1 THR A 47 4.786 5.119 2.590 1.00 0.00 O ATOM 695 CG2 THR A 47 2.563 4.182 2.645 1.00 0.00 C ATOM 0 H THR A 47 5.794 5.039 0.589 1.00 0.00 H new ATOM 0 HA THR A 47 4.070 2.862 0.988 1.00 0.00 H new ATOM 0 HB THR A 47 3.238 5.741 1.359 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.530 5.118 3.536 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.294 4.861 3.454 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.683 3.978 2.035 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.939 3.249 3.064 1.00 0.00 H new ATOM 703 N GLN A 48 3.099 5.059 -1.272 1.00 0.00 N ATOM 704 CA GLN A 48 2.150 5.291 -2.353 1.00 0.00 C ATOM 705 C GLN A 48 2.296 4.230 -3.446 1.00 0.00 C ATOM 706 O GLN A 48 1.301 3.690 -3.937 1.00 0.00 O ATOM 707 CB GLN A 48 2.356 6.699 -2.927 1.00 0.00 C ATOM 708 CG GLN A 48 1.687 6.935 -4.271 1.00 0.00 C ATOM 709 CD GLN A 48 2.583 7.693 -5.227 1.00 0.00 C ATOM 710 OE1 GLN A 48 3.011 7.158 -6.249 1.00 0.00 O ATOM 711 NE2 GLN A 48 2.877 8.940 -4.901 1.00 0.00 N ATOM 0 H GLN A 48 3.815 5.780 -1.177 1.00 0.00 H new ATOM 0 HA GLN A 48 1.138 5.216 -1.955 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.975 7.428 -2.212 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.425 6.883 -3.030 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.414 5.977 -4.713 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.762 7.492 -4.122 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.501 9.345 -4.044 1.00 0.00 H new ATOM 0 HE22 GLN A 48 3.480 9.497 -5.507 1.00 0.00 H new ATOM 720 N LYS A 49 3.541 3.917 -3.801 1.00 0.00 N ATOM 721 CA LYS A 49 3.825 2.936 -4.846 1.00 0.00 C ATOM 722 C LYS A 49 3.332 1.552 -4.440 1.00 0.00 C ATOM 723 O LYS A 49 2.957 0.739 -5.291 1.00 0.00 O ATOM 724 CB LYS A 49 5.327 2.887 -5.141 1.00 0.00 C ATOM 725 CG LYS A 49 5.728 3.612 -6.416 1.00 0.00 C ATOM 726 CD LYS A 49 5.517 5.113 -6.294 1.00 0.00 C ATOM 727 CE LYS A 49 6.447 5.885 -7.214 1.00 0.00 C ATOM 728 NZ LYS A 49 6.038 5.770 -8.638 1.00 0.00 N ATOM 0 H LYS A 49 4.372 4.331 -3.378 1.00 0.00 H new ATOM 0 HA LYS A 49 3.296 3.243 -5.748 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.867 3.324 -4.301 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.639 1.845 -5.213 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.775 3.408 -6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.144 3.228 -7.253 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.482 5.356 -6.534 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.686 5.422 -5.262 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.456 6.935 -6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.465 5.513 -7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.698 6.310 -9.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 6.053 4.770 -8.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.076 6.149 -8.755 1.00 0.00 H new ATOM 742 N TRP A 50 3.346 1.283 -3.143 1.00 0.00 N ATOM 743 CA TRP A 50 2.861 0.013 -2.631 1.00 0.00 C ATOM 744 C TRP A 50 1.337 0.017 -2.553 1.00 0.00 C ATOM 745 O TRP A 50 0.687 -0.903 -3.043 1.00 0.00 O ATOM 746 CB TRP A 50 3.469 -0.286 -1.257 1.00 0.00 C ATOM 747 CG TRP A 50 3.091 -1.638 -0.732 1.00 0.00 C ATOM 748 CD1 TRP A 50 3.772 -2.809 -0.898 1.00 0.00 C ATOM 749 CD2 TRP A 50 1.933 -1.956 0.041 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.105 -3.831 -0.272 1.00 0.00 N ATOM 751 CE2 TRP A 50 1.973 -3.333 0.307 1.00 0.00 C ATOM 752 CE3 TRP A 50 0.869 -1.205 0.530 1.00 0.00 C ATOM 753 CZ2 TRP A 50 0.983 -3.977 1.038 1.00 0.00 C ATOM 754 CZ3 TRP A 50 -0.111 -1.838 1.257 1.00 0.00 C ATOM 755 CH2 TRP A 50 -0.052 -3.213 1.507 1.00 0.00 C ATOM 0 H TRP A 50 3.687 1.926 -2.429 1.00 0.00 H new ATOM 0 HA TRP A 50 3.170 -0.774 -3.319 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.555 -0.219 -1.324 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.145 0.477 -0.549 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.699 -2.915 -1.442 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.406 -4.805 -0.244 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.814 -0.143 0.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.028 -5.039 1.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.941 -1.264 1.642 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.838 -3.681 2.081 1.00 0.00 H new ATOM 766 N PHE A 51 0.775 1.073 -1.962 1.00 0.00 N ATOM 767 CA PHE A 51 -0.678 1.182 -1.775 1.00 0.00 C ATOM 768 C PHE A 51 -1.405 1.018 -3.110 1.00 0.00 C ATOM 769 O PHE A 51 -2.349 0.237 -3.230 1.00 0.00 O ATOM 770 CB PHE A 51 -1.041 2.548 -1.174 1.00 0.00 C ATOM 771 CG PHE A 51 -1.237 2.545 0.321 1.00 0.00 C ATOM 772 CD1 PHE A 51 -0.228 2.117 1.164 1.00 0.00 C ATOM 773 CD2 PHE A 51 -2.430 2.985 0.880 1.00 0.00 C ATOM 774 CE1 PHE A 51 -0.400 2.119 2.535 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.609 2.992 2.253 1.00 0.00 C ATOM 776 CZ PHE A 51 -1.590 2.558 3.080 1.00 0.00 C ATOM 0 H PHE A 51 1.303 1.868 -1.603 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.988 0.390 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -0.254 3.260 -1.422 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.956 2.906 -1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 51 0.707 1.776 0.745 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.227 3.326 0.236 1.00 0.00 H new ATOM 0 HE1 PHE A 51 0.396 1.777 3.180 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.541 3.335 2.676 1.00 0.00 H new ATOM 0 HZ PHE A 51 -1.725 2.562 4.152 1.00 0.00 H new ATOM 786 N LYS A 52 -0.925 1.736 -4.118 1.00 0.00 N ATOM 787 CA LYS A 52 -1.547 1.728 -5.436 1.00 0.00 C ATOM 788 C LYS A 52 -1.399 0.368 -6.119 1.00 0.00 C ATOM 789 O LYS A 52 -2.258 -0.037 -6.901 1.00 0.00 O ATOM 790 CB LYS A 52 -0.939 2.825 -6.312 1.00 0.00 C ATOM 791 CG LYS A 52 -1.956 3.847 -6.795 1.00 0.00 C ATOM 792 CD LYS A 52 -2.182 3.737 -8.294 1.00 0.00 C ATOM 793 CE LYS A 52 -3.384 2.864 -8.617 1.00 0.00 C ATOM 794 NZ LYS A 52 -3.433 2.497 -10.054 1.00 0.00 N ATOM 0 H LYS A 52 -0.102 2.334 -4.047 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.612 1.921 -5.303 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.159 3.338 -5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.459 2.365 -7.176 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.900 3.699 -6.271 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.610 4.851 -6.550 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.331 4.732 -8.714 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.292 3.321 -8.767 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.347 1.958 -8.012 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.299 3.391 -8.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.267 1.902 -10.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.494 3.360 -10.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.572 1.971 -10.308 1.00 0.00 H new ATOM 808 N GLN A 53 -0.319 -0.340 -5.809 1.00 0.00 N ATOM 809 CA GLN A 53 -0.053 -1.627 -6.444 1.00 0.00 C ATOM 810 C GLN A 53 -0.963 -2.712 -5.870 1.00 0.00 C ATOM 811 O GLN A 53 -1.368 -3.631 -6.581 1.00 0.00 O ATOM 812 CB GLN A 53 1.433 -2.005 -6.306 1.00 0.00 C ATOM 813 CG GLN A 53 1.727 -3.075 -5.262 1.00 0.00 C ATOM 814 CD GLN A 53 3.208 -3.227 -4.969 1.00 0.00 C ATOM 815 OE1 GLN A 53 3.710 -4.340 -4.794 1.00 0.00 O ATOM 816 NE2 GLN A 53 3.918 -2.110 -4.908 1.00 0.00 N ATOM 0 H GLN A 53 0.382 -0.049 -5.128 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.274 -1.540 -7.508 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.796 -2.352 -7.273 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.000 -1.108 -6.056 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.203 -2.827 -4.339 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.331 -4.030 -5.607 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.465 -1.209 -5.059 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.918 -2.151 -4.710 1.00 0.00 H new ATOM 825 N ARG A 54 -1.304 -2.594 -4.588 1.00 0.00 N ATOM 826 CA ARG A 54 -2.185 -3.572 -3.953 1.00 0.00 C ATOM 827 C ARG A 54 -3.642 -3.281 -4.289 1.00 0.00 C ATOM 828 O ARG A 54 -4.501 -4.144 -4.128 1.00 0.00 O ATOM 829 CB ARG A 54 -2.006 -3.602 -2.433 1.00 0.00 C ATOM 830 CG ARG A 54 -0.573 -3.424 -1.968 1.00 0.00 C ATOM 831 CD ARG A 54 0.314 -4.612 -2.323 1.00 0.00 C ATOM 832 NE ARG A 54 -0.142 -5.858 -1.723 1.00 0.00 N ATOM 833 CZ ARG A 54 -0.257 -7.004 -2.392 1.00 0.00 C ATOM 834 NH1 ARG A 54 0.085 -7.073 -3.676 1.00 0.00 N ATOM 835 NH2 ARG A 54 -0.702 -8.087 -1.769 1.00 0.00 N ATOM 0 H ARG A 54 -0.989 -1.842 -3.976 1.00 0.00 H new ATOM 0 HA ARG A 54 -1.909 -4.551 -4.346 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.619 -2.816 -1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.383 -4.552 -2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.160 -2.521 -2.417 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.562 -3.278 -0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.344 -4.726 -3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 54 1.334 -4.409 -1.996 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.388 -5.853 -0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.438 -6.245 -4.155 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.006 -7.954 -4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.954 -8.040 -0.782 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.792 -8.967 -2.277 1.00 0.00 H new ATOM 849 N LEU A 55 -3.912 -2.060 -4.739 1.00 0.00 N ATOM 850 CA LEU A 55 -5.263 -1.662 -5.133 1.00 0.00 C ATOM 851 C LEU A 55 -5.836 -2.630 -6.167 1.00 0.00 C ATOM 852 O LEU A 55 -6.959 -3.122 -6.024 1.00 0.00 O ATOM 853 CB LEU A 55 -5.244 -0.247 -5.713 1.00 0.00 C ATOM 854 CG LEU A 55 -6.020 0.799 -4.912 1.00 0.00 C ATOM 855 CD1 LEU A 55 -5.606 2.200 -5.331 1.00 0.00 C ATOM 856 CD2 LEU A 55 -7.517 0.608 -5.098 1.00 0.00 C ATOM 0 H LEU A 55 -3.212 -1.325 -4.841 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.896 -1.684 -4.246 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.207 0.079 -5.797 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.650 -0.281 -6.724 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.785 0.670 -3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.167 2.934 -4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.539 2.334 -5.150 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.814 2.339 -6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -8.054 1.361 -4.521 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.769 0.712 -6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.803 -0.386 -4.753 1.00 0.00 H new ATOM 868 N ALA A 56 -5.050 -2.909 -7.201 1.00 0.00 N ATOM 869 CA ALA A 56 -5.464 -3.819 -8.259 1.00 0.00 C ATOM 870 C ALA A 56 -5.556 -5.250 -7.740 1.00 0.00 C ATOM 871 O ALA A 56 -6.363 -6.046 -8.220 1.00 0.00 O ATOM 872 CB ALA A 56 -4.497 -3.735 -9.430 1.00 0.00 C ATOM 0 H ALA A 56 -4.118 -2.515 -7.328 1.00 0.00 H new ATOM 0 HA ALA A 56 -6.455 -3.522 -8.602 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.816 -4.420 -10.215 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.484 -2.717 -9.819 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.496 -4.008 -9.096 1.00 0.00 H new ATOM 878 N GLU A 57 -4.738 -5.560 -6.745 1.00 0.00 N ATOM 879 CA GLU A 57 -4.705 -6.891 -6.159 1.00 0.00 C ATOM 880 C GLU A 57 -5.941 -7.140 -5.306 1.00 0.00 C ATOM 881 O GLU A 57 -6.576 -8.185 -5.404 1.00 0.00 O ATOM 882 CB GLU A 57 -3.452 -7.051 -5.309 1.00 0.00 C ATOM 883 CG GLU A 57 -2.174 -7.000 -6.116 1.00 0.00 C ATOM 884 CD GLU A 57 -1.604 -8.375 -6.368 1.00 0.00 C ATOM 885 OE1 GLU A 57 -2.292 -9.197 -6.997 1.00 0.00 O ATOM 886 OE2 GLU A 57 -0.468 -8.637 -5.928 1.00 0.00 O ATOM 0 H GLU A 57 -4.083 -4.901 -6.324 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.692 -7.621 -6.968 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.429 -6.264 -4.555 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.501 -8.001 -4.777 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.368 -6.508 -7.069 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.437 -6.394 -5.589 1.00 0.00 H new