USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 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 26 ASN : amide:sc= -6.29! C(o=-6.9!,f=-9.5!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.622 USER MOD Single : A 15 ASN : amide:sc= -2.22 K(o=-2.2,f=-2.9!) USER MOD Single : A 16 LYS NZ :NH3+ 158:sc= -0.135 (180deg=-0.592) USER MOD Single : A 17 THR OG1 : rot 170:sc= -0.293 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 USER MOD Single : A 32 SER OG : rot 26:sc= 0.368 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 5.849 -1.084 -1.380 1.00 0.00 N ATOM 111 CA ILE A 11 6.373 -0.842 -0.042 1.00 0.00 C ATOM 112 C ILE A 11 5.627 0.296 0.644 1.00 0.00 C ATOM 113 O ILE A 11 5.994 0.723 1.738 1.00 0.00 O ATOM 114 CB ILE A 11 7.876 -0.509 -0.078 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.619 -1.493 -0.983 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.458 -0.531 1.327 1.00 0.00 C ATOM 117 CD1 ILE A 11 9.841 -0.900 -1.647 1.00 0.00 C ATOM 0 HA ILE A 11 6.227 -1.761 0.525 1.00 0.00 H new ATOM 0 HB ILE A 11 8.000 0.494 -0.486 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.920 -2.359 -0.394 1.00 0.00 H new ATOM 0 HG13 ILE A 11 7.936 -1.853 -1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.521 -0.294 1.284 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.946 0.207 1.945 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.325 -1.522 1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.317 -1.655 -2.273 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.544 -0.051 -2.263 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.544 -0.566 -0.884 1.00 0.00 H new ATOM 129 N TRP A 12 4.576 0.784 -0.007 1.00 0.00 N ATOM 130 CA TRP A 12 3.776 1.874 0.541 1.00 0.00 C ATOM 131 C TRP A 12 2.807 1.358 1.599 1.00 0.00 C ATOM 132 O TRP A 12 2.352 0.216 1.534 1.00 0.00 O ATOM 133 CB TRP A 12 3.005 2.579 -0.575 1.00 0.00 C ATOM 134 CG TRP A 12 3.890 3.315 -1.535 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.728 2.766 -2.463 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.024 4.735 -1.660 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.376 3.759 -3.157 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.961 4.976 -2.684 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.444 5.826 -1.008 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.329 6.263 -3.068 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.811 7.103 -1.390 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.745 7.313 -2.413 1.00 0.00 C ATOM 0 H TRP A 12 4.258 0.442 -0.914 1.00 0.00 H new ATOM 0 HA TRP A 12 4.452 2.588 1.012 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.419 1.842 -1.124 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.299 3.281 -0.132 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.862 1.707 -2.627 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.056 3.614 -3.903 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.722 5.675 -0.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.050 6.427 -3.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.370 7.953 -0.891 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.009 8.323 -2.690 1.00 0.00 H new ATOM 153 N VAL A 13 2.494 2.206 2.573 1.00 0.00 N ATOM 154 CA VAL A 13 1.576 1.837 3.644 1.00 0.00 C ATOM 155 C VAL A 13 0.205 2.468 3.435 1.00 0.00 C ATOM 156 O VAL A 13 0.098 3.647 3.099 1.00 0.00 O ATOM 157 CB VAL A 13 2.121 2.261 5.021 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.398 1.518 6.134 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.621 2.023 5.097 1.00 0.00 C ATOM 0 H VAL A 13 2.863 3.154 2.643 1.00 0.00 H new ATOM 0 HA VAL A 13 1.480 0.752 3.618 1.00 0.00 H new ATOM 0 HB VAL A 13 1.939 3.328 5.151 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.797 1.831 7.099 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.333 1.745 6.091 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.546 0.445 6.011 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.989 2.328 6.077 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.830 0.964 4.945 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.122 2.606 4.324 1.00 0.00 H new ATOM 169 N GLU A 14 -0.843 1.675 3.639 1.00 0.00 N ATOM 170 CA GLU A 14 -2.208 2.157 3.472 1.00 0.00 C ATOM 171 C GLU A 14 -2.645 2.984 4.679 1.00 0.00 C ATOM 172 O GLU A 14 -2.396 2.609 5.823 1.00 0.00 O ATOM 173 CB GLU A 14 -3.168 0.981 3.272 1.00 0.00 C ATOM 174 CG GLU A 14 -4.517 1.387 2.704 1.00 0.00 C ATOM 175 CD GLU A 14 -5.649 0.514 3.210 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.402 -0.679 3.485 1.00 0.00 O ATOM 177 OE2 GLU A 14 -6.783 1.024 3.330 1.00 0.00 O ATOM 0 H GLU A 14 -0.772 0.697 3.920 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.235 2.793 2.587 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.705 0.255 2.604 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.321 0.481 4.228 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.719 2.426 2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.480 1.333 1.616 1.00 0.00 H new ATOM 184 N ASN A 15 -3.297 4.111 4.411 1.00 0.00 N ATOM 185 CA ASN A 15 -3.768 4.991 5.475 1.00 0.00 C ATOM 186 C ASN A 15 -5.001 5.771 5.030 1.00 0.00 C ATOM 187 O ASN A 15 -5.429 5.674 3.879 1.00 0.00 O ATOM 188 CB ASN A 15 -2.660 5.961 5.889 1.00 0.00 C ATOM 189 CG ASN A 15 -1.387 5.245 6.297 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.394 4.412 7.203 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.285 5.568 5.628 1.00 0.00 N ATOM 0 H ASN A 15 -3.511 4.436 3.468 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.040 4.373 6.330 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.444 6.636 5.061 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.010 6.575 6.719 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.602 5.119 5.859 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.326 6.264 4.884 1.00 0.00 H new ATOM 198 N LYS A 16 -5.569 6.545 5.949 1.00 0.00 N ATOM 199 CA LYS A 16 -6.752 7.343 5.652 1.00 0.00 C ATOM 200 C LYS A 16 -6.691 8.691 6.363 1.00 0.00 C ATOM 201 O LYS A 16 -6.647 8.755 7.592 1.00 0.00 O ATOM 202 CB LYS A 16 -8.018 6.591 6.070 1.00 0.00 C ATOM 203 CG LYS A 16 -9.297 7.377 5.838 1.00 0.00 C ATOM 204 CD LYS A 16 -9.894 7.080 4.473 1.00 0.00 C ATOM 205 CE LYS A 16 -10.859 5.906 4.530 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.047 6.205 5.379 1.00 0.00 N ATOM 0 H LYS A 16 -5.229 6.636 6.906 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.780 7.520 4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.073 5.653 5.517 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.946 6.334 7.127 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.022 7.132 6.614 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.090 8.444 5.921 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.415 7.963 4.103 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.095 6.861 3.765 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.187 5.656 3.521 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.343 5.030 4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.832 5.577 5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.806 6.052 6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.333 7.195 5.239 1.00 0.00 H new ATOM 220 N THR A 17 -6.690 9.767 5.583 1.00 0.00 N ATOM 221 CA THR A 17 -6.634 11.114 6.138 1.00 0.00 C ATOM 222 C THR A 17 -7.713 11.317 7.195 1.00 0.00 C ATOM 223 O THR A 17 -8.742 10.643 7.204 1.00 0.00 O ATOM 224 CB THR A 17 -6.799 12.181 5.039 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.153 12.197 4.571 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.858 11.911 3.875 1.00 0.00 C ATOM 0 H THR A 17 -6.727 9.732 4.564 1.00 0.00 H new ATOM 0 HA THR A 17 -5.653 11.227 6.599 1.00 0.00 H new ATOM 0 HB THR A 17 -6.551 13.152 5.467 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.291 12.978 3.995 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.993 12.678 3.112 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.827 11.929 4.229 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.078 10.932 3.449 1.00 0.00 H new ATOM 234 N PRO A 18 -7.475 12.271 8.108 1.00 0.00 N ATOM 235 CA PRO A 18 -8.416 12.586 9.187 1.00 0.00 C ATOM 236 C PRO A 18 -9.684 13.259 8.672 1.00 0.00 C ATOM 237 O PRO A 18 -10.484 13.777 9.451 1.00 0.00 O ATOM 238 CB PRO A 18 -7.625 13.547 10.078 1.00 0.00 C ATOM 239 CG PRO A 18 -6.623 14.170 9.169 1.00 0.00 C ATOM 240 CD PRO A 18 -6.269 13.114 8.159 1.00 0.00 C ATOM 0 HA PRO A 18 -8.759 11.689 9.703 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.276 14.299 10.524 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.140 13.018 10.898 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.034 15.054 8.682 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.741 14.492 9.722 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.042 13.549 7.186 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.393 12.543 8.465 1.00 0.00 H new ATOM 248 N ASP A 19 -9.861 13.247 7.356 1.00 0.00 N ATOM 249 CA ASP A 19 -11.033 13.856 6.736 1.00 0.00 C ATOM 250 C ASP A 19 -11.908 12.797 6.073 1.00 0.00 C ATOM 251 O ASP A 19 -13.118 12.973 5.938 1.00 0.00 O ATOM 252 CB ASP A 19 -10.606 14.901 5.705 1.00 0.00 C ATOM 253 CG ASP A 19 -9.961 16.116 6.344 1.00 0.00 C ATOM 254 OD1 ASP A 19 -10.197 16.348 7.549 1.00 0.00 O ATOM 255 OD2 ASP A 19 -9.220 16.833 5.640 1.00 0.00 O ATOM 0 H ASP A 19 -9.208 12.822 6.697 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.614 14.345 7.518 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.906 14.449 5.003 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.476 15.216 5.129 1.00 0.00 H new ATOM 260 N GLY A 20 -11.287 11.696 5.659 1.00 0.00 N ATOM 261 CA GLY A 20 -12.025 10.626 5.014 1.00 0.00 C ATOM 262 C GLY A 20 -11.512 10.329 3.618 1.00 0.00 C ATOM 263 O GLY A 20 -12.288 10.269 2.663 1.00 0.00 O ATOM 0 H GLY A 20 -10.286 11.526 5.759 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.958 9.724 5.622 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.080 10.897 4.961 1.00 0.00 H new ATOM 267 N LYS A 21 -10.202 10.144 3.497 1.00 0.00 N ATOM 268 CA LYS A 21 -9.586 9.851 2.209 1.00 0.00 C ATOM 269 C LYS A 21 -8.412 8.892 2.372 1.00 0.00 C ATOM 270 O LYS A 21 -7.427 9.208 3.038 1.00 0.00 O ATOM 271 CB LYS A 21 -9.113 11.145 1.541 1.00 0.00 C ATOM 272 CG LYS A 21 -10.246 12.011 1.020 1.00 0.00 C ATOM 273 CD LYS A 21 -10.666 13.055 2.042 1.00 0.00 C ATOM 274 CE LYS A 21 -9.900 14.356 1.855 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.603 15.285 0.927 1.00 0.00 N ATOM 0 H LYS A 21 -9.546 10.192 4.277 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.335 9.375 1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.527 11.721 2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.448 10.895 0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.934 12.506 0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.100 11.382 0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.736 13.245 1.952 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.494 12.671 3.048 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.766 14.841 2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.905 14.139 1.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.049 16.160 0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.708 14.832 -0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.543 15.513 1.310 1.00 0.00 H new ATOM 289 N VAL A 22 -8.524 7.717 1.759 1.00 0.00 N ATOM 290 CA VAL A 22 -7.470 6.712 1.835 1.00 0.00 C ATOM 291 C VAL A 22 -6.264 7.117 0.993 1.00 0.00 C ATOM 292 O VAL A 22 -6.396 7.432 -0.189 1.00 0.00 O ATOM 293 CB VAL A 22 -7.973 5.336 1.362 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.810 4.474 0.892 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.747 4.642 2.473 1.00 0.00 C ATOM 0 H VAL A 22 -9.334 7.438 1.205 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.173 6.642 2.881 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.647 5.485 0.518 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.185 3.505 0.562 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.302 4.968 0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.108 4.330 1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.095 3.671 2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.098 4.504 3.337 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.603 5.254 2.757 1.00 0.00 H new ATOM 305 N TYR A 23 -5.089 7.104 1.612 1.00 0.00 N ATOM 306 CA TYR A 23 -3.858 7.471 0.922 1.00 0.00 C ATOM 307 C TYR A 23 -2.766 6.432 1.165 1.00 0.00 C ATOM 308 O TYR A 23 -2.968 5.463 1.896 1.00 0.00 O ATOM 309 CB TYR A 23 -3.380 8.848 1.385 1.00 0.00 C ATOM 310 CG TYR A 23 -2.997 8.896 2.846 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.955 8.742 3.840 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.677 9.095 3.233 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.609 8.786 5.178 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.323 9.139 4.567 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.293 8.984 5.536 1.00 0.00 C ATOM 316 OH TYR A 23 -1.945 9.028 6.866 1.00 0.00 O ATOM 0 H TYR A 23 -4.963 6.843 2.590 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.068 7.507 -0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.522 9.147 0.783 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.168 9.578 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.987 8.585 3.563 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.915 9.217 2.477 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.366 8.666 5.939 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.292 9.294 4.850 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.979 9.173 6.947 1.00 0.00 H new ATOM 326 N TYR A 24 -1.610 6.645 0.547 1.00 0.00 N ATOM 327 CA TYR A 24 -0.485 5.727 0.693 1.00 0.00 C ATOM 328 C TYR A 24 0.774 6.475 1.118 1.00 0.00 C ATOM 329 O TYR A 24 1.147 7.481 0.515 1.00 0.00 O ATOM 330 CB TYR A 24 -0.233 4.983 -0.619 1.00 0.00 C ATOM 331 CG TYR A 24 -1.435 4.216 -1.121 1.00 0.00 C ATOM 332 CD1 TYR A 24 -2.121 3.339 -0.289 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.884 4.366 -2.426 1.00 0.00 C ATOM 334 CE1 TYR A 24 -3.219 2.636 -0.743 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.983 3.667 -2.889 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.646 2.803 -2.043 1.00 0.00 C ATOM 337 OH TYR A 24 -4.740 2.104 -2.500 1.00 0.00 O ATOM 0 H TYR A 24 -1.427 7.444 -0.060 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.736 5.004 1.469 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.074 5.700 -1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.597 4.291 -0.480 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.789 3.205 0.730 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.366 5.041 -3.091 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.741 1.959 -0.083 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.320 3.797 -3.907 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.909 2.337 -3.437 1.00 0.00 H new ATOM 347 N TYR A 25 1.428 5.974 2.160 1.00 0.00 N ATOM 348 CA TYR A 25 2.646 6.594 2.669 1.00 0.00 C ATOM 349 C TYR A 25 3.863 5.721 2.377 1.00 0.00 C ATOM 350 O TYR A 25 3.893 4.541 2.723 1.00 0.00 O ATOM 351 CB TYR A 25 2.529 6.837 4.175 1.00 0.00 C ATOM 352 CG TYR A 25 3.859 7.075 4.854 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.670 6.011 5.230 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.304 8.364 5.120 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.884 6.224 5.853 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.519 8.586 5.741 1.00 0.00 C ATOM 357 CZ TYR A 25 6.305 7.513 6.106 1.00 0.00 C ATOM 358 OH TYR A 25 7.515 7.729 6.723 1.00 0.00 O ATOM 0 H TYR A 25 1.135 5.140 2.669 1.00 0.00 H new ATOM 0 HA TYR A 25 2.776 7.550 2.163 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.883 7.698 4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.043 5.977 4.637 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.345 5.000 5.032 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.691 9.207 4.837 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.501 5.385 6.141 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.851 9.594 5.939 1.00 0.00 H new ATOM 0 HH TYR A 25 7.662 8.692 6.826 1.00 0.00 H new ATOM 368 N ASN A 26 4.867 6.313 1.737 1.00 0.00 N ATOM 369 CA ASN A 26 6.088 5.592 1.397 1.00 0.00 C ATOM 370 C ASN A 26 7.074 5.612 2.562 1.00 0.00 C ATOM 371 O ASN A 26 7.366 6.668 3.121 1.00 0.00 O ATOM 372 CB ASN A 26 6.737 6.203 0.154 1.00 0.00 C ATOM 373 CG ASN A 26 7.503 5.179 -0.662 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.653 5.405 -1.041 1.00 0.00 O ATOM 375 ND2 ASN A 26 6.867 4.046 -0.935 1.00 0.00 N ATOM 0 H ASN A 26 4.859 7.290 1.444 1.00 0.00 H new ATOM 0 HA ASN A 26 5.822 4.556 1.187 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.966 6.657 -0.469 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.414 7.002 0.457 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.331 3.319 -1.480 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.914 3.902 -0.600 1.00 0.00 H new ATOM 382 N ALA A 27 7.582 4.438 2.920 1.00 0.00 N ATOM 383 CA ALA A 27 8.537 4.321 4.015 1.00 0.00 C ATOM 384 C ALA A 27 9.949 4.669 3.553 1.00 0.00 C ATOM 385 O ALA A 27 10.841 4.895 4.370 1.00 0.00 O ATOM 386 CB ALA A 27 8.502 2.916 4.598 1.00 0.00 C ATOM 0 H ALA A 27 7.348 3.554 2.468 1.00 0.00 H new ATOM 0 HA ALA A 27 8.251 5.032 4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.220 2.843 5.415 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.501 2.703 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.759 2.194 3.823 1.00 0.00 H new ATOM 392 N ARG A 28 10.143 4.710 2.239 1.00 0.00 N ATOM 393 CA ARG A 28 11.445 5.028 1.669 1.00 0.00 C ATOM 394 C ARG A 28 11.601 6.535 1.477 1.00 0.00 C ATOM 395 O ARG A 28 12.633 7.113 1.822 1.00 0.00 O ATOM 396 CB ARG A 28 11.630 4.311 0.331 1.00 0.00 C ATOM 397 CG ARG A 28 13.024 4.461 -0.254 1.00 0.00 C ATOM 398 CD ARG A 28 13.194 5.800 -0.955 1.00 0.00 C ATOM 399 NE ARG A 28 14.386 5.829 -1.799 1.00 0.00 N ATOM 400 CZ ARG A 28 14.406 5.407 -3.057 1.00 0.00 C ATOM 401 NH1 ARG A 28 13.304 4.925 -3.617 1.00 0.00 N ATOM 402 NH2 ARG A 28 15.530 5.466 -3.761 1.00 0.00 N ATOM 0 H ARG A 28 9.414 4.527 1.549 1.00 0.00 H new ATOM 0 HA ARG A 28 12.211 4.686 2.365 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.413 3.251 0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.902 4.698 -0.382 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.765 4.368 0.540 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.212 3.653 -0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.314 6.005 -1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.258 6.593 -0.210 1.00 0.00 H new ATOM 0 HE ARG A 28 15.251 6.194 -1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.438 4.878 -3.080 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.323 4.602 -4.584 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.380 5.836 -3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.544 5.141 -4.728 1.00 0.00 H new ATOM 416 N THR A 29 10.571 7.166 0.922 1.00 0.00 N ATOM 417 CA THR A 29 10.593 8.603 0.682 1.00 0.00 C ATOM 418 C THR A 29 9.944 9.363 1.833 1.00 0.00 C ATOM 419 O THR A 29 10.215 10.545 2.040 1.00 0.00 O ATOM 420 CB THR A 29 9.870 8.964 -0.629 1.00 0.00 C ATOM 421 OG1 THR A 29 8.453 8.850 -0.455 1.00 0.00 O ATOM 422 CG2 THR A 29 10.321 8.057 -1.764 1.00 0.00 C ATOM 0 H THR A 29 9.710 6.703 0.630 1.00 0.00 H new ATOM 0 HA THR A 29 11.640 8.894 0.603 1.00 0.00 H new ATOM 0 HB THR A 29 10.123 9.993 -0.885 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.001 9.083 -1.293 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.797 8.331 -2.679 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.395 8.168 -1.914 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.095 7.021 -1.513 1.00 0.00 H new ATOM 430 N ARG A 30 9.086 8.675 2.580 1.00 0.00 N ATOM 431 CA ARG A 30 8.398 9.287 3.711 1.00 0.00 C ATOM 432 C ARG A 30 7.441 10.378 3.241 1.00 0.00 C ATOM 433 O ARG A 30 7.327 11.430 3.868 1.00 0.00 O ATOM 434 CB ARG A 30 9.411 9.873 4.696 1.00 0.00 C ATOM 435 CG ARG A 30 10.448 8.870 5.173 1.00 0.00 C ATOM 436 CD ARG A 30 11.733 9.559 5.606 1.00 0.00 C ATOM 437 NE ARG A 30 12.592 8.674 6.388 1.00 0.00 N ATOM 438 CZ ARG A 30 12.406 8.422 7.680 1.00 0.00 C ATOM 439 NH1 ARG A 30 11.397 8.985 8.330 1.00 0.00 N ATOM 440 NH2 ARG A 30 13.230 7.605 8.323 1.00 0.00 N ATOM 0 H ARG A 30 8.851 7.695 2.423 1.00 0.00 H new ATOM 0 HA ARG A 30 7.819 8.512 4.213 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.921 10.713 4.223 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.877 10.270 5.560 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.043 8.296 6.006 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.665 8.162 4.373 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.274 9.904 4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.489 10.442 6.196 1.00 0.00 H new ATOM 0 HE ARG A 30 13.377 8.225 5.917 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.761 9.613 7.839 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.257 8.790 9.321 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.007 7.170 7.826 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.086 7.412 9.314 1.00 0.00 H new ATOM 454 N GLU A 31 6.756 10.118 2.131 1.00 0.00 N ATOM 455 CA GLU A 31 5.810 11.079 1.576 1.00 0.00 C ATOM 456 C GLU A 31 4.393 10.512 1.580 1.00 0.00 C ATOM 457 O GLU A 31 4.183 9.340 1.891 1.00 0.00 O ATOM 458 CB GLU A 31 6.215 11.460 0.150 1.00 0.00 C ATOM 459 CG GLU A 31 7.248 12.573 0.086 1.00 0.00 C ATOM 460 CD GLU A 31 6.702 13.903 0.568 1.00 0.00 C ATOM 461 OE1 GLU A 31 5.576 14.264 0.168 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.402 14.584 1.347 1.00 0.00 O ATOM 0 H GLU A 31 6.839 9.251 1.600 1.00 0.00 H new ATOM 0 HA GLU A 31 5.827 11.971 2.202 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.612 10.578 -0.354 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.326 11.769 -0.401 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.111 12.298 0.692 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.599 12.679 -0.940 1.00 0.00 H new ATOM 469 N SER A 32 3.424 11.354 1.232 1.00 0.00 N ATOM 470 CA SER A 32 2.027 10.939 1.200 1.00 0.00 C ATOM 471 C SER A 32 1.422 11.174 -0.180 1.00 0.00 C ATOM 472 O SER A 32 1.377 12.303 -0.667 1.00 0.00 O ATOM 473 CB SER A 32 1.223 11.700 2.257 1.00 0.00 C ATOM 474 OG SER A 32 1.296 13.099 2.044 1.00 0.00 O ATOM 0 H SER A 32 3.581 12.327 0.969 1.00 0.00 H new ATOM 0 HA SER A 32 1.986 9.872 1.419 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.182 11.378 2.228 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.603 11.460 3.250 1.00 0.00 H new ATOM 0 HG SER A 32 1.476 13.277 1.097 1.00 0.00 H new ATOM 480 N ALA A 33 0.959 10.097 -0.807 1.00 0.00 N ATOM 481 CA ALA A 33 0.356 10.185 -2.131 1.00 0.00 C ATOM 482 C ALA A 33 -0.869 9.282 -2.236 1.00 0.00 C ATOM 483 O ALA A 33 -0.780 8.072 -2.026 1.00 0.00 O ATOM 484 CB ALA A 33 1.375 9.821 -3.201 1.00 0.00 C ATOM 0 H ALA A 33 0.990 9.154 -0.419 1.00 0.00 H new ATOM 0 HA ALA A 33 0.032 11.214 -2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.911 9.891 -4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.219 10.509 -3.148 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.726 8.802 -3.037 1.00 0.00 H new ATOM 490 N TRP A 34 -2.011 9.877 -2.563 1.00 0.00 N ATOM 491 CA TRP A 34 -3.253 9.126 -2.695 1.00 0.00 C ATOM 492 C TRP A 34 -2.996 7.748 -3.294 1.00 0.00 C ATOM 493 O TRP A 34 -3.258 6.724 -2.661 1.00 0.00 O ATOM 494 CB TRP A 34 -4.248 9.896 -3.565 1.00 0.00 C ATOM 495 CG TRP A 34 -4.736 11.162 -2.930 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.737 12.410 -3.486 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.294 11.304 -1.619 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.260 13.319 -2.599 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.610 12.666 -1.447 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.558 10.413 -0.575 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.177 13.155 -0.273 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.120 10.902 0.590 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.425 12.261 0.733 1.00 0.00 C ATOM 0 H TRP A 34 -2.102 10.877 -2.741 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.676 8.995 -1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.777 10.134 -4.519 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.102 9.254 -3.783 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.379 12.647 -4.477 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.370 14.318 -2.770 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.327 9.363 -0.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.413 14.203 -0.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.327 10.223 1.404 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.865 12.611 1.655 1.00 0.00 H new ATOM 514 N THR A 35 -2.478 7.726 -4.519 1.00 0.00 N ATOM 515 CA THR A 35 -2.186 6.474 -5.203 1.00 0.00 C ATOM 516 C THR A 35 -0.685 6.208 -5.247 1.00 0.00 C ATOM 517 O THR A 35 0.122 7.121 -5.072 1.00 0.00 O ATOM 518 CB THR A 35 -2.737 6.477 -6.642 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.496 5.208 -7.262 1.00 0.00 O ATOM 520 CG2 THR A 35 -2.094 7.582 -7.466 1.00 0.00 C ATOM 0 H THR A 35 -2.252 8.563 -5.057 1.00 0.00 H new ATOM 0 HA THR A 35 -2.676 5.683 -4.636 1.00 0.00 H new ATOM 0 HB THR A 35 -3.811 6.659 -6.596 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.851 5.218 -8.176 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.499 7.564 -8.478 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.306 8.548 -7.008 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.016 7.427 -7.504 1.00 0.00 H new