USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 202 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 17 THR OG1 : rot -91:sc= 0.285 USER MOD Set 1.2: A 21 LYS NZ :NH3+ -129:sc= 0.0445 (180deg=-1.79) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.401 F(o=-1,f=-0.4) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= -0.157 (180deg=-0.662) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0582 USER MOD Single : A 26 ASN : amide:sc= -7.03! C(o=-7!,f=-10!) USER MOD Single : A 29 THR OG1 : rot -160:sc= -0.584 USER MOD Single : A 32 SER OG : rot 38:sc= 0.161 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 6.057 -0.628 -1.540 1.00 0.00 N ATOM 111 CA ILE A 11 6.599 -0.402 -0.206 1.00 0.00 C ATOM 112 C ILE A 11 5.821 0.686 0.525 1.00 0.00 C ATOM 113 O ILE A 11 6.210 1.118 1.611 1.00 0.00 O ATOM 114 CB ILE A 11 8.086 -0.006 -0.263 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.836 -0.897 -1.255 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.711 -0.101 1.121 1.00 0.00 C ATOM 117 CD1 ILE A 11 10.030 -0.220 -1.891 1.00 0.00 C ATOM 0 HA ILE A 11 6.503 -1.341 0.338 1.00 0.00 H new ATOM 0 HB ILE A 11 8.160 1.027 -0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.170 -1.798 -0.741 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.148 -1.214 -2.039 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.762 0.182 1.066 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.190 0.571 1.803 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.629 -1.124 1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.514 -0.910 -2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.700 0.666 -2.434 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.738 0.073 -1.116 1.00 0.00 H new ATOM 129 N TRP A 12 4.721 1.124 -0.074 1.00 0.00 N ATOM 130 CA TRP A 12 3.886 2.162 0.522 1.00 0.00 C ATOM 131 C TRP A 12 2.961 1.574 1.581 1.00 0.00 C ATOM 132 O TRP A 12 2.742 0.364 1.626 1.00 0.00 O ATOM 133 CB TRP A 12 3.064 2.866 -0.558 1.00 0.00 C ATOM 134 CG TRP A 12 3.895 3.688 -1.496 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.731 3.224 -2.471 1.00 0.00 C ATOM 136 CD2 TRP A 12 3.969 5.117 -1.546 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.322 4.280 -3.124 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.870 5.452 -2.577 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.361 6.147 -0.824 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.177 6.771 -2.898 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.667 7.456 -1.144 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.567 7.759 -2.174 1.00 0.00 C ATOM 0 H TRP A 12 4.385 0.777 -0.973 1.00 0.00 H new ATOM 0 HA TRP A 12 4.540 2.890 1.002 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.514 2.119 -1.131 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.325 3.509 -0.080 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.903 2.182 -2.696 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.989 4.203 -3.892 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.664 5.924 -0.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.872 7.006 -3.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.204 8.260 -0.590 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.784 8.792 -2.401 1.00 0.00 H new ATOM 153 N VAL A 13 2.421 2.439 2.434 1.00 0.00 N ATOM 154 CA VAL A 13 1.517 2.005 3.493 1.00 0.00 C ATOM 155 C VAL A 13 0.107 2.538 3.265 1.00 0.00 C ATOM 156 O VAL A 13 -0.073 3.668 2.813 1.00 0.00 O ATOM 157 CB VAL A 13 2.011 2.467 4.877 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.193 1.816 5.982 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.491 2.158 5.045 1.00 0.00 C ATOM 0 H VAL A 13 2.594 3.444 2.412 1.00 0.00 H new ATOM 0 HA VAL A 13 1.499 0.915 3.467 1.00 0.00 H new ATOM 0 HB VAL A 13 1.878 3.547 4.948 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.557 2.155 6.952 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.145 2.094 5.871 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.290 0.732 5.916 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.823 2.491 6.028 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.651 1.084 4.953 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.061 2.677 4.275 1.00 0.00 H new ATOM 169 N GLU A 14 -0.889 1.717 3.584 1.00 0.00 N ATOM 170 CA GLU A 14 -2.283 2.107 3.413 1.00 0.00 C ATOM 171 C GLU A 14 -2.788 2.872 4.633 1.00 0.00 C ATOM 172 O GLU A 14 -2.729 2.375 5.758 1.00 0.00 O ATOM 173 CB GLU A 14 -3.155 0.873 3.175 1.00 0.00 C ATOM 174 CG GLU A 14 -4.534 1.198 2.627 1.00 0.00 C ATOM 175 CD GLU A 14 -5.225 -0.012 2.028 1.00 0.00 C ATOM 176 OE1 GLU A 14 -4.947 -0.333 0.853 1.00 0.00 O ATOM 177 OE2 GLU A 14 -6.043 -0.638 2.733 1.00 0.00 O ATOM 0 H GLU A 14 -0.756 0.779 3.962 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.346 2.761 2.544 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.645 0.207 2.479 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.265 0.330 4.114 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.152 1.605 3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.445 1.974 1.867 1.00 0.00 H new ATOM 184 N ASN A 15 -3.284 4.083 4.402 1.00 0.00 N ATOM 185 CA ASN A 15 -3.797 4.917 5.482 1.00 0.00 C ATOM 186 C ASN A 15 -5.013 5.715 5.021 1.00 0.00 C ATOM 187 O ASN A 15 -5.395 5.668 3.851 1.00 0.00 O ATOM 188 CB ASN A 15 -2.708 5.869 5.982 1.00 0.00 C ATOM 189 CG ASN A 15 -1.440 5.138 6.378 1.00 0.00 C ATOM 190 OD1 ASN A 15 -0.548 4.937 5.415 1.00 0.00 O flip ATOM 191 ND2 ASN A 15 -1.264 4.760 7.537 1.00 0.00 N flip ATOM 0 H ASN A 15 -3.341 4.508 3.477 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.101 4.263 6.299 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.477 6.595 5.202 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.084 6.429 6.838 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.977 4.936 8.245 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.405 4.271 7.789 1.00 0.00 H new ATOM 198 N LYS A 16 -5.619 6.449 5.950 1.00 0.00 N ATOM 199 CA LYS A 16 -6.790 7.260 5.639 1.00 0.00 C ATOM 200 C LYS A 16 -6.776 8.562 6.434 1.00 0.00 C ATOM 201 O LYS A 16 -6.795 8.551 7.665 1.00 0.00 O ATOM 202 CB LYS A 16 -8.071 6.479 5.943 1.00 0.00 C ATOM 203 CG LYS A 16 -9.339 7.287 5.732 1.00 0.00 C ATOM 204 CD LYS A 16 -9.952 7.018 4.367 1.00 0.00 C ATOM 205 CE LYS A 16 -10.968 5.887 4.425 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.123 6.225 5.304 1.00 0.00 N ATOM 0 H LYS A 16 -5.318 6.498 6.923 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.762 7.503 4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.105 5.593 5.310 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.039 6.132 6.976 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.061 7.042 6.511 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.115 8.349 5.828 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.435 7.923 3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.165 6.765 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.328 5.670 3.419 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.484 4.982 4.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.960 5.687 5.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.893 5.981 6.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.324 7.243 5.238 1.00 0.00 H new ATOM 220 N THR A 17 -6.743 9.684 5.721 1.00 0.00 N ATOM 221 CA THR A 17 -6.727 10.995 6.360 1.00 0.00 C ATOM 222 C THR A 17 -7.860 11.127 7.371 1.00 0.00 C ATOM 223 O THR A 17 -8.861 10.413 7.316 1.00 0.00 O ATOM 224 CB THR A 17 -6.844 12.127 5.322 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.216 12.506 5.163 1.00 0.00 O ATOM 226 CG2 THR A 17 -6.275 11.692 3.980 1.00 0.00 C ATOM 0 H THR A 17 -6.727 9.711 4.701 1.00 0.00 H new ATOM 0 HA THR A 17 -5.771 11.084 6.877 1.00 0.00 H new ATOM 0 HB THR A 17 -6.270 12.981 5.683 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.620 11.979 4.442 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.369 12.508 3.263 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.223 11.432 4.098 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.825 10.824 3.616 1.00 0.00 H new ATOM 234 N PRO A 18 -7.702 12.066 8.317 1.00 0.00 N ATOM 235 CA PRO A 18 -8.703 12.316 9.358 1.00 0.00 C ATOM 236 C PRO A 18 -9.973 12.950 8.801 1.00 0.00 C ATOM 237 O PRO A 18 -10.869 13.334 9.554 1.00 0.00 O ATOM 238 CB PRO A 18 -7.993 13.283 10.308 1.00 0.00 C ATOM 239 CG PRO A 18 -6.978 13.969 9.461 1.00 0.00 C ATOM 240 CD PRO A 18 -6.535 12.954 8.442 1.00 0.00 C ATOM 0 HA PRO A 18 -9.033 11.394 9.836 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.693 13.996 10.743 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.524 12.752 11.136 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.403 14.848 8.977 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.136 14.312 10.062 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.283 13.423 7.491 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.650 12.411 8.774 1.00 0.00 H new ATOM 248 N ASP A 19 -10.043 13.059 7.480 1.00 0.00 N ATOM 249 CA ASP A 19 -11.205 13.647 6.822 1.00 0.00 C ATOM 250 C ASP A 19 -12.075 12.566 6.188 1.00 0.00 C ATOM 251 O ASP A 19 -13.293 12.711 6.094 1.00 0.00 O ATOM 252 CB ASP A 19 -10.761 14.651 5.758 1.00 0.00 C ATOM 253 CG ASP A 19 -10.364 15.988 6.353 1.00 0.00 C ATOM 254 OD1 ASP A 19 -9.212 16.111 6.820 1.00 0.00 O ATOM 255 OD2 ASP A 19 -11.204 16.912 6.352 1.00 0.00 O ATOM 0 H ASP A 19 -9.310 12.748 6.843 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.795 14.167 7.577 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.918 14.239 5.203 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.570 14.801 5.044 1.00 0.00 H new ATOM 260 N GLY A 20 -11.440 11.482 5.751 1.00 0.00 N ATOM 261 CA GLY A 20 -12.172 10.394 5.130 1.00 0.00 C ATOM 262 C GLY A 20 -11.662 10.072 3.738 1.00 0.00 C ATOM 263 O GLY A 20 -12.446 9.802 2.829 1.00 0.00 O ATOM 0 H GLY A 20 -10.432 11.338 5.816 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.096 9.505 5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.229 10.656 5.075 1.00 0.00 H new ATOM 267 N LYS A 21 -10.345 10.103 3.570 1.00 0.00 N ATOM 268 CA LYS A 21 -9.730 9.813 2.280 1.00 0.00 C ATOM 269 C LYS A 21 -8.540 8.873 2.444 1.00 0.00 C ATOM 270 O LYS A 21 -7.609 9.158 3.196 1.00 0.00 O ATOM 271 CB LYS A 21 -9.279 11.110 1.605 1.00 0.00 C ATOM 272 CG LYS A 21 -10.428 11.950 1.072 1.00 0.00 C ATOM 273 CD LYS A 21 -10.865 13.001 2.079 1.00 0.00 C ATOM 274 CE LYS A 21 -10.169 14.331 1.833 1.00 0.00 C ATOM 275 NZ LYS A 21 -8.909 14.450 2.616 1.00 0.00 N ATOM 0 H LYS A 21 -9.682 10.326 4.312 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.474 9.323 1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.708 11.702 2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.606 10.867 0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.124 12.437 0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.271 11.303 0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.945 13.137 2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.643 12.654 3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.948 14.434 0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.841 15.147 2.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.909 15.349 3.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.842 13.659 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.095 14.425 1.969 1.00 0.00 H new ATOM 289 N VAL A 22 -8.577 7.751 1.732 1.00 0.00 N ATOM 290 CA VAL A 22 -7.500 6.769 1.795 1.00 0.00 C ATOM 291 C VAL A 22 -6.302 7.214 0.965 1.00 0.00 C ATOM 292 O VAL A 22 -6.441 7.559 -0.209 1.00 0.00 O ATOM 293 CB VAL A 22 -7.970 5.388 1.301 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.779 4.530 0.905 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.805 4.697 2.368 1.00 0.00 C ATOM 0 H VAL A 22 -9.341 7.499 1.105 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.204 6.690 2.841 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.595 5.529 0.419 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.130 3.558 0.559 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.226 5.022 0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.126 4.394 1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.129 3.723 2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.207 4.566 3.270 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.679 5.307 2.598 1.00 0.00 H new ATOM 305 N TYR A 23 -5.125 7.203 1.581 1.00 0.00 N ATOM 306 CA TYR A 23 -3.901 7.606 0.899 1.00 0.00 C ATOM 307 C TYR A 23 -2.793 6.581 1.117 1.00 0.00 C ATOM 308 O TYR A 23 -2.976 5.594 1.829 1.00 0.00 O ATOM 309 CB TYR A 23 -3.446 8.980 1.395 1.00 0.00 C ATOM 310 CG TYR A 23 -3.056 8.998 2.856 1.00 0.00 C ATOM 311 CD1 TYR A 23 -4.008 8.823 3.851 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.733 9.188 3.239 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.655 8.839 5.187 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.372 9.205 4.572 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.336 9.030 5.543 1.00 0.00 C ATOM 316 OH TYR A 23 -1.981 9.045 6.872 1.00 0.00 O ATOM 0 H TYR A 23 -4.993 6.919 2.552 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.112 7.664 -0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.597 9.310 0.797 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.249 9.700 1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.042 8.672 3.577 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.975 9.325 2.482 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.408 8.703 5.949 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.340 9.355 4.853 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.015 9.189 6.951 1.00 0.00 H new ATOM 326 N TYR A 24 -1.642 6.824 0.499 1.00 0.00 N ATOM 327 CA TYR A 24 -0.503 5.923 0.623 1.00 0.00 C ATOM 328 C TYR A 24 0.739 6.674 1.092 1.00 0.00 C ATOM 329 O TYR A 24 1.056 7.749 0.583 1.00 0.00 O ATOM 330 CB TYR A 24 -0.223 5.235 -0.714 1.00 0.00 C ATOM 331 CG TYR A 24 -1.363 4.370 -1.202 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.862 3.337 -0.418 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.942 4.586 -2.446 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.903 2.544 -0.859 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.984 3.798 -2.896 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.461 2.778 -2.099 1.00 0.00 C ATOM 337 OH TYR A 24 -4.499 1.992 -2.543 1.00 0.00 O ATOM 0 H TYR A 24 -1.474 7.638 -0.093 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.750 5.167 1.369 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.007 5.995 -1.465 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.672 4.620 -0.616 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.428 3.151 0.553 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.571 5.384 -3.072 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.278 1.745 -0.237 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.423 3.980 -3.866 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.777 2.290 -3.434 1.00 0.00 H new ATOM 347 N TYR A 25 1.438 6.100 2.065 1.00 0.00 N ATOM 348 CA TYR A 25 2.644 6.715 2.604 1.00 0.00 C ATOM 349 C TYR A 25 3.876 5.872 2.285 1.00 0.00 C ATOM 350 O TYR A 25 3.914 4.677 2.571 1.00 0.00 O ATOM 351 CB TYR A 25 2.516 6.897 4.117 1.00 0.00 C ATOM 352 CG TYR A 25 3.835 7.155 4.811 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.684 6.106 5.144 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.232 8.447 5.133 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.889 6.339 5.778 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.436 8.688 5.764 1.00 0.00 C ATOM 357 CZ TYR A 25 6.261 7.630 6.085 1.00 0.00 C ATOM 358 OH TYR A 25 7.462 7.865 6.716 1.00 0.00 O ATOM 0 H TYR A 25 1.190 5.210 2.496 1.00 0.00 H new ATOM 0 HA TYR A 25 2.763 7.692 2.135 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.841 7.729 4.318 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.059 6.004 4.544 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.397 5.093 4.903 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.587 9.277 4.885 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.537 5.513 6.032 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.730 9.699 6.005 1.00 0.00 H new ATOM 0 HH TYR A 25 7.573 8.828 6.859 1.00 0.00 H new ATOM 368 N ASN A 26 4.880 6.508 1.689 1.00 0.00 N ATOM 369 CA ASN A 26 6.114 5.818 1.329 1.00 0.00 C ATOM 370 C ASN A 26 7.089 5.801 2.503 1.00 0.00 C ATOM 371 O ASN A 26 7.329 6.826 3.138 1.00 0.00 O ATOM 372 CB ASN A 26 6.765 6.491 0.120 1.00 0.00 C ATOM 373 CG ASN A 26 7.545 5.512 -0.737 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.695 5.763 -1.094 1.00 0.00 O ATOM 375 ND2 ASN A 26 6.919 4.389 -1.069 1.00 0.00 N ATOM 0 H ASN A 26 4.863 7.498 1.445 1.00 0.00 H new ATOM 0 HA ASN A 26 5.864 4.789 1.072 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.994 6.966 -0.486 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.433 7.281 0.463 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.393 3.692 -1.643 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.964 4.224 -0.750 1.00 0.00 H new ATOM 382 N ALA A 27 7.648 4.628 2.783 1.00 0.00 N ATOM 383 CA ALA A 27 8.599 4.477 3.877 1.00 0.00 C ATOM 384 C ALA A 27 10.013 4.832 3.429 1.00 0.00 C ATOM 385 O ALA A 27 10.920 4.964 4.250 1.00 0.00 O ATOM 386 CB ALA A 27 8.557 3.057 4.421 1.00 0.00 C ATOM 0 H ALA A 27 7.458 3.769 2.267 1.00 0.00 H new ATOM 0 HA ALA A 27 8.314 5.167 4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.272 2.959 5.238 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.555 2.838 4.789 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.814 2.356 3.627 1.00 0.00 H new ATOM 392 N ARG A 28 10.193 4.986 2.121 1.00 0.00 N ATOM 393 CA ARG A 28 11.497 5.324 1.564 1.00 0.00 C ATOM 394 C ARG A 28 11.686 6.836 1.502 1.00 0.00 C ATOM 395 O ARG A 28 12.738 7.358 1.873 1.00 0.00 O ATOM 396 CB ARG A 28 11.648 4.723 0.165 1.00 0.00 C ATOM 397 CG ARG A 28 13.032 4.917 -0.434 1.00 0.00 C ATOM 398 CD ARG A 28 13.112 6.202 -1.243 1.00 0.00 C ATOM 399 NE ARG A 28 14.365 6.301 -1.988 1.00 0.00 N ATOM 400 CZ ARG A 28 14.505 7.017 -3.098 1.00 0.00 C ATOM 401 NH1 ARG A 28 13.476 7.693 -3.590 1.00 0.00 N ATOM 402 NH2 ARG A 28 15.677 7.058 -3.718 1.00 0.00 N ATOM 0 H ARG A 28 9.452 4.882 1.428 1.00 0.00 H new ATOM 0 HA ARG A 28 12.263 4.906 2.217 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.427 3.657 0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.908 5.173 -0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.775 4.940 0.363 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.276 4.068 -1.072 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.273 6.247 -1.937 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.019 7.058 -0.575 1.00 0.00 H new ATOM 0 HE ARG A 28 15.176 5.793 -1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.573 7.664 -3.116 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.587 8.242 -4.443 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.471 6.540 -3.342 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.784 7.608 -4.570 1.00 0.00 H new ATOM 416 N THR A 29 10.660 7.537 1.030 1.00 0.00 N ATOM 417 CA THR A 29 10.713 8.990 0.917 1.00 0.00 C ATOM 418 C THR A 29 9.990 9.658 2.081 1.00 0.00 C ATOM 419 O THR A 29 10.171 10.849 2.335 1.00 0.00 O ATOM 420 CB THR A 29 10.092 9.473 -0.406 1.00 0.00 C ATOM 421 OG1 THR A 29 8.676 9.632 -0.254 1.00 0.00 O ATOM 422 CG2 THR A 29 10.380 8.491 -1.530 1.00 0.00 C ATOM 0 H THR A 29 9.782 7.122 0.720 1.00 0.00 H new ATOM 0 HA THR A 29 11.766 9.271 0.938 1.00 0.00 H new ATOM 0 HB THR A 29 10.539 10.434 -0.662 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.249 9.625 -1.136 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.931 8.854 -2.454 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.458 8.396 -1.663 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.958 7.518 -1.280 1.00 0.00 H new ATOM 430 N ARG A 30 9.169 8.885 2.784 1.00 0.00 N ATOM 431 CA ARG A 30 8.417 9.403 3.920 1.00 0.00 C ATOM 432 C ARG A 30 7.442 10.490 3.477 1.00 0.00 C ATOM 433 O ARG A 30 7.245 11.483 4.177 1.00 0.00 O ATOM 434 CB ARG A 30 9.371 9.958 4.979 1.00 0.00 C ATOM 435 CG ARG A 30 10.377 8.939 5.487 1.00 0.00 C ATOM 436 CD ARG A 30 11.544 9.611 6.192 1.00 0.00 C ATOM 437 NE ARG A 30 11.118 10.337 7.387 1.00 0.00 N ATOM 438 CZ ARG A 30 11.867 11.246 8.000 1.00 0.00 C ATOM 439 NH1 ARG A 30 13.073 11.541 7.534 1.00 0.00 N ATOM 440 NH2 ARG A 30 11.410 11.864 9.082 1.00 0.00 N ATOM 0 H ARG A 30 9.008 7.897 2.587 1.00 0.00 H new ATOM 0 HA ARG A 30 7.845 8.581 4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.908 10.809 4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.788 10.331 5.821 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.884 8.250 6.173 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.748 8.345 4.652 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.282 8.858 6.469 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.034 10.300 5.505 1.00 0.00 H new ATOM 0 HE ARG A 30 10.195 10.134 7.771 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.428 11.069 6.702 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.646 12.240 8.007 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.483 11.641 9.443 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.986 12.562 9.552 1.00 0.00 H new ATOM 454 N GLU A 31 6.837 10.296 2.310 1.00 0.00 N ATOM 455 CA GLU A 31 5.885 11.261 1.773 1.00 0.00 C ATOM 456 C GLU A 31 4.471 10.686 1.770 1.00 0.00 C ATOM 457 O GLU A 31 4.267 9.510 2.071 1.00 0.00 O ATOM 458 CB GLU A 31 6.284 11.669 0.353 1.00 0.00 C ATOM 459 CG GLU A 31 7.317 12.783 0.308 1.00 0.00 C ATOM 460 CD GLU A 31 6.753 14.120 0.750 1.00 0.00 C ATOM 461 OE1 GLU A 31 6.504 14.286 1.962 1.00 0.00 O ATOM 462 OE2 GLU A 31 6.561 14.998 -0.116 1.00 0.00 O ATOM 0 H GLU A 31 6.989 9.479 1.718 1.00 0.00 H new ATOM 0 HA GLU A 31 5.899 12.142 2.414 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.679 10.797 -0.169 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.393 11.989 -0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.159 12.519 0.948 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.704 12.874 -0.707 1.00 0.00 H new ATOM 469 N SER A 32 3.498 11.526 1.428 1.00 0.00 N ATOM 470 CA SER A 32 2.103 11.103 1.391 1.00 0.00 C ATOM 471 C SER A 32 1.483 11.400 0.028 1.00 0.00 C ATOM 472 O SER A 32 1.529 12.532 -0.453 1.00 0.00 O ATOM 473 CB SER A 32 1.306 11.806 2.491 1.00 0.00 C ATOM 474 OG SER A 32 1.455 13.213 2.409 1.00 0.00 O ATOM 0 H SER A 32 3.650 12.502 1.173 1.00 0.00 H new ATOM 0 HA SER A 32 2.069 10.027 1.560 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.252 11.543 2.405 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.643 11.458 3.467 1.00 0.00 H new ATOM 0 HG SER A 32 1.483 13.485 1.468 1.00 0.00 H new ATOM 480 N ALA A 33 0.902 10.375 -0.586 1.00 0.00 N ATOM 481 CA ALA A 33 0.270 10.526 -1.891 1.00 0.00 C ATOM 482 C ALA A 33 -0.925 9.589 -2.033 1.00 0.00 C ATOM 483 O ALA A 33 -0.818 8.389 -1.782 1.00 0.00 O ATOM 484 CB ALA A 33 1.281 10.267 -3.000 1.00 0.00 C ATOM 0 H ALA A 33 0.856 9.432 -0.201 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.092 11.551 -1.976 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.796 10.383 -3.969 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.102 10.979 -2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.670 9.253 -2.908 1.00 0.00 H new ATOM 490 N TRP A 34 -2.061 10.146 -2.438 1.00 0.00 N ATOM 491 CA TRP A 34 -3.277 9.359 -2.612 1.00 0.00 C ATOM 492 C TRP A 34 -2.968 8.018 -3.267 1.00 0.00 C ATOM 493 O TRP A 34 -3.244 6.959 -2.700 1.00 0.00 O ATOM 494 CB TRP A 34 -4.291 10.132 -3.457 1.00 0.00 C ATOM 495 CG TRP A 34 -4.814 11.363 -2.781 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.843 12.629 -3.291 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.381 11.443 -1.468 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.394 13.492 -2.375 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.734 12.789 -1.248 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.629 10.509 -0.458 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.317 13.222 -0.061 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.207 10.940 0.720 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.547 12.286 0.911 1.00 0.00 C ATOM 0 H TRP A 34 -2.166 11.138 -2.652 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.703 9.171 -1.627 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.825 10.415 -4.401 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.127 9.476 -3.698 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.485 12.911 -4.270 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.528 14.494 -2.511 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.373 9.469 -0.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.579 14.259 0.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.400 10.227 1.508 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.999 12.591 1.843 1.00 0.00 H new ATOM 514 N THR A 35 -2.394 8.066 -4.465 1.00 0.00 N ATOM 515 CA THR A 35 -2.048 6.855 -5.197 1.00 0.00 C ATOM 516 C THR A 35 -0.542 6.624 -5.198 1.00 0.00 C ATOM 517 O THR A 35 0.239 7.542 -4.942 1.00 0.00 O ATOM 518 CB THR A 35 -2.548 6.916 -6.653 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.269 5.679 -7.319 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.886 8.061 -7.404 1.00 0.00 C ATOM 0 H THR A 35 -2.159 8.932 -4.949 1.00 0.00 H new ATOM 0 HA THR A 35 -2.539 6.027 -4.687 1.00 0.00 H new ATOM 0 HB THR A 35 -3.625 7.086 -6.638 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.591 5.725 -8.243 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.254 8.085 -8.430 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.123 9.004 -6.912 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.806 7.916 -7.410 1.00 0.00 H new