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 26 ASN : amide:sc= -5.45! C(o=-6.3!,f=-9.5!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.851 USER MOD Single : A 15 ASN :FLIP amide:sc= -0.272 F(o=-0.99,f=-0.27) USER MOD Single : A 16 LYS NZ :NH3+ -103:sc= -0.663 (180deg=-1.43!) USER MOD Single : A 17 THR OG1 : rot 110:sc= -0.899 USER MOD Single : A 21 LYS NZ :NH3+ 138:sc= -0.27 (180deg=-3.72!) 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 15:sc= -0.252 USER MOD Single : A 32 SER OG : rot 38:sc= 0.148 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 6.192 -0.569 -1.393 1.00 0.00 N ATOM 111 CA ILE A 11 6.710 -0.328 -0.052 1.00 0.00 C ATOM 112 C ILE A 11 5.878 0.723 0.678 1.00 0.00 C ATOM 113 O ILE A 11 6.155 1.057 1.830 1.00 0.00 O ATOM 114 CB ILE A 11 8.179 0.131 -0.089 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.933 -0.589 -1.209 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.848 -0.120 1.254 1.00 0.00 C ATOM 117 CD1 ILE A 11 8.632 -2.070 -1.284 1.00 0.00 C ATOM 0 HA ILE A 11 6.648 -1.275 0.485 1.00 0.00 H new ATOM 0 HB ILE A 11 8.204 1.202 -0.290 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.680 -0.126 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.004 -0.451 -1.062 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.886 0.210 1.211 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.323 0.435 2.031 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.815 -1.185 1.483 1.00 0.00 H new ATOM 0 HD11 ILE A 11 9.201 -2.516 -2.100 1.00 0.00 H new ATOM 0 HD12 ILE A 11 8.912 -2.546 -0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.567 -2.216 -1.462 1.00 0.00 H new ATOM 129 N TRP A 12 4.859 1.238 0.000 1.00 0.00 N ATOM 130 CA TRP A 12 3.986 2.249 0.583 1.00 0.00 C ATOM 131 C TRP A 12 3.055 1.631 1.621 1.00 0.00 C ATOM 132 O TRP A 12 2.856 0.417 1.645 1.00 0.00 O ATOM 133 CB TRP A 12 3.167 2.938 -0.509 1.00 0.00 C ATOM 134 CG TRP A 12 4.007 3.686 -1.499 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.875 3.152 -2.409 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.062 5.106 -1.677 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.464 4.152 -3.141 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.983 5.361 -2.712 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.422 6.186 -1.064 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.277 6.651 -3.145 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.715 7.466 -1.495 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.635 7.690 -2.527 1.00 0.00 C ATOM 0 H TRP A 12 4.617 0.972 -0.954 1.00 0.00 H new ATOM 0 HA TRP A 12 4.612 2.991 1.079 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.576 2.189 -1.037 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.464 3.629 -0.044 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.069 2.097 -2.534 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.149 4.017 -3.884 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.711 6.024 -0.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.986 6.826 -3.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.226 8.308 -1.028 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.842 8.702 -2.841 1.00 0.00 H new ATOM 153 N VAL A 13 2.487 2.475 2.476 1.00 0.00 N ATOM 154 CA VAL A 13 1.575 2.011 3.515 1.00 0.00 C ATOM 155 C VAL A 13 0.159 2.522 3.274 1.00 0.00 C ATOM 156 O VAL A 13 -0.033 3.632 2.777 1.00 0.00 O ATOM 157 CB VAL A 13 2.040 2.463 4.913 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.239 1.758 5.997 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.529 2.207 5.087 1.00 0.00 C ATOM 0 H VAL A 13 2.642 3.483 2.470 1.00 0.00 H new ATOM 0 HA VAL A 13 1.577 0.922 3.473 1.00 0.00 H new ATOM 0 HB VAL A 13 1.865 3.535 5.006 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.582 2.090 6.977 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.182 1.997 5.882 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.379 0.680 5.910 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.841 2.532 6.080 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.731 1.142 4.974 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.085 2.763 4.332 1.00 0.00 H new ATOM 169 N GLU A 14 -0.828 1.706 3.627 1.00 0.00 N ATOM 170 CA GLU A 14 -2.226 2.075 3.447 1.00 0.00 C ATOM 171 C GLU A 14 -2.747 2.844 4.659 1.00 0.00 C ATOM 172 O GLU A 14 -2.748 2.332 5.777 1.00 0.00 O ATOM 173 CB GLU A 14 -3.082 0.828 3.215 1.00 0.00 C ATOM 174 CG GLU A 14 -4.438 1.127 2.599 1.00 0.00 C ATOM 175 CD GLU A 14 -5.082 -0.100 1.983 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.623 -0.930 2.743 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.044 -0.232 0.742 1.00 0.00 O ATOM 0 H GLU A 14 -0.685 0.784 4.040 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.293 2.721 2.571 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.540 0.142 2.564 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.229 0.316 4.166 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.099 1.534 3.364 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.324 1.896 1.835 1.00 0.00 H new ATOM 184 N ASN A 15 -3.187 4.076 4.427 1.00 0.00 N ATOM 185 CA ASN A 15 -3.707 4.917 5.499 1.00 0.00 C ATOM 186 C ASN A 15 -4.935 5.693 5.033 1.00 0.00 C ATOM 187 O ASN A 15 -5.290 5.668 3.855 1.00 0.00 O ATOM 188 CB ASN A 15 -2.630 5.888 5.984 1.00 0.00 C ATOM 189 CG ASN A 15 -1.311 5.194 6.267 1.00 0.00 C ATOM 190 OD1 ASN A 15 -0.435 5.158 5.269 1.00 0.00 O flip ATOM 191 ND2 ASN A 15 -1.082 4.696 7.369 1.00 0.00 N flip ATOM 0 H ASN A 15 -3.194 4.514 3.506 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.999 4.269 6.325 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.476 6.661 5.231 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.976 6.388 6.889 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.784 4.747 8.107 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.190 4.233 7.544 1.00 0.00 H new ATOM 198 N LYS A 16 -5.581 6.383 5.967 1.00 0.00 N ATOM 199 CA LYS A 16 -6.768 7.170 5.655 1.00 0.00 C ATOM 200 C LYS A 16 -6.741 8.510 6.383 1.00 0.00 C ATOM 201 O LYS A 16 -6.684 8.559 7.612 1.00 0.00 O ATOM 202 CB LYS A 16 -8.032 6.396 6.035 1.00 0.00 C ATOM 203 CG LYS A 16 -9.317 7.160 5.766 1.00 0.00 C ATOM 204 CD LYS A 16 -9.882 6.838 4.393 1.00 0.00 C ATOM 205 CE LYS A 16 -10.844 5.661 4.449 1.00 0.00 C ATOM 206 NZ LYS A 16 -11.822 5.691 3.326 1.00 0.00 N ATOM 0 H LYS A 16 -5.302 6.413 6.948 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.775 7.361 4.582 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.054 5.458 5.480 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.986 6.139 7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.054 6.914 6.530 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.127 8.231 5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.398 7.712 3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.066 6.610 3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.280 4.729 4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.380 5.675 5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.742 6.028 3.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.478 6.332 2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.930 4.734 2.934 1.00 0.00 H new ATOM 220 N THR A 17 -6.784 9.596 5.618 1.00 0.00 N ATOM 221 CA THR A 17 -6.764 10.936 6.190 1.00 0.00 C ATOM 222 C THR A 17 -7.836 11.090 7.263 1.00 0.00 C ATOM 223 O THR A 17 -8.844 10.384 7.274 1.00 0.00 O ATOM 224 CB THR A 17 -6.978 12.011 5.109 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.302 11.914 4.575 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.960 11.861 3.988 1.00 0.00 C ATOM 0 H THR A 17 -6.833 9.573 4.599 1.00 0.00 H new ATOM 0 HA THR A 17 -5.781 11.074 6.639 1.00 0.00 H new ATOM 0 HB THR A 17 -6.845 12.990 5.570 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.830 12.686 4.867 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.131 12.631 3.236 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.954 11.967 4.394 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.065 10.877 3.530 1.00 0.00 H new ATOM 234 N PRO A 18 -7.616 12.037 8.188 1.00 0.00 N ATOM 235 CA PRO A 18 -8.553 12.307 9.283 1.00 0.00 C ATOM 236 C PRO A 18 -9.847 12.949 8.793 1.00 0.00 C ATOM 237 O PRO A 18 -10.683 13.369 9.592 1.00 0.00 O ATOM 238 CB PRO A 18 -7.781 13.278 10.180 1.00 0.00 C ATOM 239 CG PRO A 18 -6.809 13.944 9.268 1.00 0.00 C ATOM 240 CD PRO A 18 -6.435 12.915 8.237 1.00 0.00 C ATOM 0 HA PRO A 18 -8.863 11.393 9.789 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.449 14.003 10.645 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.271 12.752 10.986 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.253 14.822 8.799 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.930 14.285 9.816 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.233 13.372 7.268 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.538 12.366 8.524 1.00 0.00 H new ATOM 248 N ASP A 19 -10.004 13.020 7.476 1.00 0.00 N ATOM 249 CA ASP A 19 -11.197 13.610 6.880 1.00 0.00 C ATOM 250 C ASP A 19 -12.042 12.544 6.187 1.00 0.00 C ATOM 251 O ASP A 19 -13.255 12.695 6.046 1.00 0.00 O ATOM 252 CB ASP A 19 -10.808 14.700 5.879 1.00 0.00 C ATOM 253 CG ASP A 19 -11.916 15.713 5.668 1.00 0.00 C ATOM 254 OD1 ASP A 19 -11.999 16.673 6.461 1.00 0.00 O ATOM 255 OD2 ASP A 19 -12.698 15.547 4.710 1.00 0.00 O ATOM 0 H ASP A 19 -9.321 12.677 6.801 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.790 14.056 7.679 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.914 15.212 6.233 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.554 14.239 4.924 1.00 0.00 H new ATOM 260 N GLY A 20 -11.391 11.468 5.757 1.00 0.00 N ATOM 261 CA GLY A 20 -12.097 10.394 5.084 1.00 0.00 C ATOM 262 C GLY A 20 -11.584 10.154 3.678 1.00 0.00 C ATOM 263 O GLY A 20 -12.365 10.058 2.731 1.00 0.00 O ATOM 0 H GLY A 20 -10.387 11.321 5.863 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.997 9.477 5.665 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.160 10.631 5.044 1.00 0.00 H new ATOM 267 N LYS A 21 -10.266 10.059 3.540 1.00 0.00 N ATOM 268 CA LYS A 21 -9.647 9.829 2.239 1.00 0.00 C ATOM 269 C LYS A 21 -8.459 8.881 2.362 1.00 0.00 C ATOM 270 O LYS A 21 -7.469 9.193 3.023 1.00 0.00 O ATOM 271 CB LYS A 21 -9.194 11.155 1.626 1.00 0.00 C ATOM 272 CG LYS A 21 -10.341 12.020 1.132 1.00 0.00 C ATOM 273 CD LYS A 21 -10.797 13.003 2.197 1.00 0.00 C ATOM 274 CE LYS A 21 -9.814 14.151 2.355 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.491 15.407 2.785 1.00 0.00 N ATOM 0 H LYS A 21 -9.605 10.138 4.313 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.390 9.369 1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.623 11.713 2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.520 10.950 0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.029 12.566 0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.177 11.385 0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.778 13.397 1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.907 12.484 3.149 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.053 13.880 3.087 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.300 14.321 1.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.916 15.881 3.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.604 16.038 1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.426 15.180 3.179 1.00 0.00 H new ATOM 289 N VAL A 22 -8.563 7.721 1.721 1.00 0.00 N ATOM 290 CA VAL A 22 -7.496 6.729 1.755 1.00 0.00 C ATOM 291 C VAL A 22 -6.304 7.173 0.915 1.00 0.00 C ATOM 292 O VAL A 22 -6.454 7.537 -0.251 1.00 0.00 O ATOM 293 CB VAL A 22 -7.986 5.360 1.247 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.810 4.504 0.800 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.792 4.650 2.324 1.00 0.00 C ATOM 0 H VAL A 22 -9.377 7.445 1.171 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.187 6.633 2.796 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.635 5.522 0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.176 3.541 0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.277 5.010 -0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.134 4.348 1.640 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.130 3.684 1.948 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.168 4.498 3.205 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.656 5.258 2.592 1.00 0.00 H new ATOM 305 N TYR A 23 -5.119 7.142 1.516 1.00 0.00 N ATOM 306 CA TYR A 23 -3.901 7.545 0.824 1.00 0.00 C ATOM 307 C TYR A 23 -2.780 6.537 1.065 1.00 0.00 C ATOM 308 O TYR A 23 -2.953 5.562 1.797 1.00 0.00 O ATOM 309 CB TYR A 23 -3.461 8.935 1.287 1.00 0.00 C ATOM 310 CG TYR A 23 -3.044 8.985 2.740 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.973 8.801 3.756 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.721 9.215 3.096 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.596 8.847 5.085 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.334 9.262 4.421 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.276 9.078 5.412 1.00 0.00 C ATOM 316 OH TYR A 23 -1.897 9.123 6.733 1.00 0.00 O ATOM 0 H TYR A 23 -4.977 6.842 2.480 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.114 7.577 -0.245 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.629 9.269 0.667 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.279 9.638 1.128 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.007 8.619 3.503 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.981 9.360 2.322 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.331 8.703 5.863 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.301 9.442 4.680 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.934 9.293 6.791 1.00 0.00 H new ATOM 326 N TYR A 24 -1.631 6.782 0.446 1.00 0.00 N ATOM 327 CA TYR A 24 -0.481 5.897 0.590 1.00 0.00 C ATOM 328 C TYR A 24 0.749 6.673 1.051 1.00 0.00 C ATOM 329 O TYR A 24 1.055 7.743 0.525 1.00 0.00 O ATOM 330 CB TYR A 24 -0.186 5.190 -0.733 1.00 0.00 C ATOM 331 CG TYR A 24 -1.311 4.297 -1.207 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.814 3.290 -0.394 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.870 4.463 -2.468 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.841 2.471 -0.824 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.899 3.651 -2.905 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.380 2.656 -2.080 1.00 0.00 C ATOM 337 OH TYR A 24 -4.404 1.845 -2.511 1.00 0.00 O ATOM 0 H TYR A 24 -1.471 7.586 -0.161 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.722 5.150 1.347 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.019 5.939 -1.498 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.719 4.592 -0.622 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.396 3.144 0.591 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.494 5.240 -3.117 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.219 1.691 -0.180 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.324 3.795 -3.887 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.670 2.108 -3.417 1.00 0.00 H new ATOM 347 N TYR A 25 1.451 6.124 2.037 1.00 0.00 N ATOM 348 CA TYR A 25 2.648 6.764 2.570 1.00 0.00 C ATOM 349 C TYR A 25 3.883 5.907 2.318 1.00 0.00 C ATOM 350 O TYR A 25 3.913 4.726 2.661 1.00 0.00 O ATOM 351 CB TYR A 25 2.488 7.021 4.070 1.00 0.00 C ATOM 352 CG TYR A 25 3.778 7.402 4.759 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.653 6.429 5.230 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.125 8.736 4.940 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.831 6.774 5.861 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.303 9.089 5.569 1.00 0.00 C ATOM 357 CZ TYR A 25 6.153 8.104 6.028 1.00 0.00 C ATOM 358 OH TYR A 25 7.327 8.451 6.655 1.00 0.00 O ATOM 0 H TYR A 25 1.212 5.238 2.483 1.00 0.00 H new ATOM 0 HA TYR A 25 2.780 7.716 2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.758 7.817 4.218 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.084 6.126 4.543 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.406 5.386 5.100 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.462 9.510 4.583 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.498 6.005 6.222 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.557 10.130 5.701 1.00 0.00 H new ATOM 0 HH TYR A 25 7.916 7.669 6.703 1.00 0.00 H new ATOM 368 N ASN A 26 4.902 6.511 1.714 1.00 0.00 N ATOM 369 CA ASN A 26 6.141 5.804 1.415 1.00 0.00 C ATOM 370 C ASN A 26 7.078 5.814 2.620 1.00 0.00 C ATOM 371 O ASN A 26 7.330 6.862 3.215 1.00 0.00 O ATOM 372 CB ASN A 26 6.837 6.439 0.209 1.00 0.00 C ATOM 373 CG ASN A 26 7.644 5.432 -0.588 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.811 5.666 -0.902 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.024 4.306 -0.920 1.00 0.00 N ATOM 0 H ASN A 26 4.893 7.488 1.422 1.00 0.00 H new ATOM 0 HA ASN A 26 5.892 4.769 1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.090 6.897 -0.439 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.494 7.238 0.551 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.516 3.592 -1.457 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.055 4.155 -0.638 1.00 0.00 H new ATOM 382 N ALA A 27 7.592 4.640 2.973 1.00 0.00 N ATOM 383 CA ALA A 27 8.503 4.514 4.104 1.00 0.00 C ATOM 384 C ALA A 27 9.932 4.861 3.700 1.00 0.00 C ATOM 385 O ALA A 27 10.786 5.102 4.552 1.00 0.00 O ATOM 386 CB ALA A 27 8.441 3.105 4.677 1.00 0.00 C ATOM 0 H ALA A 27 7.393 3.763 2.492 1.00 0.00 H new ATOM 0 HA ALA A 27 8.189 5.221 4.872 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.126 3.025 5.521 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.426 2.893 5.012 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.727 2.387 3.908 1.00 0.00 H new ATOM 392 N ARG A 28 10.183 4.884 2.395 1.00 0.00 N ATOM 393 CA ARG A 28 11.509 5.200 1.879 1.00 0.00 C ATOM 394 C ARG A 28 11.675 6.705 1.689 1.00 0.00 C ATOM 395 O ARG A 28 12.719 7.272 2.014 1.00 0.00 O ATOM 396 CB ARG A 28 11.748 4.479 0.551 1.00 0.00 C ATOM 397 CG ARG A 28 13.090 4.803 -0.086 1.00 0.00 C ATOM 398 CD ARG A 28 12.994 6.014 -1.002 1.00 0.00 C ATOM 399 NE ARG A 28 14.173 6.152 -1.852 1.00 0.00 N ATOM 400 CZ ARG A 28 15.313 6.702 -1.445 1.00 0.00 C ATOM 401 NH1 ARG A 28 15.424 7.163 -0.206 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.341 6.792 -2.278 1.00 0.00 N ATOM 0 H ARG A 28 9.486 4.688 1.677 1.00 0.00 H new ATOM 0 HA ARG A 28 12.245 4.860 2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.684 3.403 0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.952 4.744 -0.145 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.828 4.993 0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.441 3.942 -0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.105 5.926 -1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.873 6.915 -0.400 1.00 0.00 H new ATOM 0 HE ARG A 28 14.119 5.808 -2.811 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.634 7.096 0.436 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.299 7.585 0.105 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.257 6.439 -3.231 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.215 7.214 -1.965 1.00 0.00 H new ATOM 416 N THR A 29 10.638 7.347 1.160 1.00 0.00 N ATOM 417 CA THR A 29 10.669 8.786 0.927 1.00 0.00 C ATOM 418 C THR A 29 9.983 9.542 2.059 1.00 0.00 C ATOM 419 O THR A 29 10.225 10.732 2.257 1.00 0.00 O ATOM 420 CB THR A 29 9.989 9.152 -0.406 1.00 0.00 C ATOM 421 OG1 THR A 29 8.566 9.059 -0.272 1.00 0.00 O ATOM 422 CG2 THR A 29 10.459 8.235 -1.524 1.00 0.00 C ATOM 0 H THR A 29 9.767 6.894 0.885 1.00 0.00 H new ATOM 0 HA THR A 29 11.718 9.077 0.884 1.00 0.00 H new ATOM 0 HB THR A 29 10.264 10.176 -0.659 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.141 9.295 -1.123 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.965 8.513 -2.455 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.538 8.331 -1.643 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.211 7.203 -1.276 1.00 0.00 H new ATOM 430 N ARG A 30 9.129 8.843 2.798 1.00 0.00 N ATOM 431 CA ARG A 30 8.407 9.450 3.911 1.00 0.00 C ATOM 432 C ARG A 30 7.468 10.545 3.417 1.00 0.00 C ATOM 433 O ARG A 30 7.326 11.589 4.055 1.00 0.00 O ATOM 434 CB ARG A 30 9.392 10.028 4.930 1.00 0.00 C ATOM 435 CG ARG A 30 10.407 9.017 5.436 1.00 0.00 C ATOM 436 CD ARG A 30 11.720 9.686 5.812 1.00 0.00 C ATOM 437 NE ARG A 30 12.702 8.724 6.306 1.00 0.00 N ATOM 438 CZ ARG A 30 14.003 8.982 6.394 1.00 0.00 C ATOM 439 NH1 ARG A 30 14.474 10.164 6.023 1.00 0.00 N ATOM 440 NH2 ARG A 30 14.833 8.056 6.855 1.00 0.00 N ATOM 0 H ARG A 30 8.919 7.856 2.647 1.00 0.00 H new ATOM 0 HA ARG A 30 7.811 8.674 4.392 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.921 10.866 4.476 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.834 10.425 5.778 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.002 8.496 6.303 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.587 8.265 4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.125 10.204 4.943 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.536 10.441 6.576 1.00 0.00 H new ATOM 0 HE ARG A 30 12.372 7.805 6.599 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.838 10.878 5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.473 10.359 6.092 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.473 7.146 7.142 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.831 8.254 6.922 1.00 0.00 H new ATOM 454 N GLU A 31 6.830 10.302 2.276 1.00 0.00 N ATOM 455 CA GLU A 31 5.905 11.269 1.697 1.00 0.00 C ATOM 456 C GLU A 31 4.473 10.744 1.736 1.00 0.00 C ATOM 457 O GLU A 31 4.231 9.596 2.109 1.00 0.00 O ATOM 458 CB GLU A 31 6.304 11.589 0.256 1.00 0.00 C ATOM 459 CG GLU A 31 7.377 12.660 0.144 1.00 0.00 C ATOM 460 CD GLU A 31 6.927 13.995 0.703 1.00 0.00 C ATOM 461 OE1 GLU A 31 6.021 14.614 0.108 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.483 14.422 1.737 1.00 0.00 O ATOM 0 H GLU A 31 6.937 9.444 1.735 1.00 0.00 H new ATOM 0 HA GLU A 31 5.954 12.181 2.291 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.661 10.678 -0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.420 11.913 -0.293 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.271 12.331 0.674 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.654 12.783 -0.903 1.00 0.00 H new ATOM 469 N SER A 32 3.527 11.593 1.347 1.00 0.00 N ATOM 470 CA SER A 32 2.118 11.216 1.342 1.00 0.00 C ATOM 471 C SER A 32 1.489 11.488 -0.022 1.00 0.00 C ATOM 472 O SER A 32 1.484 12.621 -0.501 1.00 0.00 O ATOM 473 CB SER A 32 1.359 11.981 2.428 1.00 0.00 C ATOM 474 OG SER A 32 1.607 13.373 2.338 1.00 0.00 O ATOM 0 H SER A 32 3.710 12.546 1.032 1.00 0.00 H new ATOM 0 HA SER A 32 2.052 10.148 1.548 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.290 11.792 2.331 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.659 11.618 3.411 1.00 0.00 H new ATOM 0 HG SER A 32 1.659 13.636 1.395 1.00 0.00 H new ATOM 480 N ALA A 33 0.960 10.437 -0.642 1.00 0.00 N ATOM 481 CA ALA A 33 0.327 10.562 -1.949 1.00 0.00 C ATOM 482 C ALA A 33 -0.895 9.655 -2.055 1.00 0.00 C ATOM 483 O ALA A 33 -0.831 8.471 -1.726 1.00 0.00 O ATOM 484 CB ALA A 33 1.325 10.239 -3.051 1.00 0.00 C ATOM 0 H ALA A 33 0.958 9.491 -0.260 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.007 11.593 -2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.839 10.336 -4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.165 10.931 -2.995 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.686 9.218 -2.927 1.00 0.00 H new ATOM 490 N TRP A 34 -2.005 10.218 -2.517 1.00 0.00 N ATOM 491 CA TRP A 34 -3.242 9.460 -2.666 1.00 0.00 C ATOM 492 C TRP A 34 -2.973 8.100 -3.301 1.00 0.00 C ATOM 493 O TRP A 34 -3.287 7.059 -2.722 1.00 0.00 O ATOM 494 CB TRP A 34 -4.246 10.243 -3.513 1.00 0.00 C ATOM 495 CG TRP A 34 -4.771 11.470 -2.830 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.793 12.740 -3.330 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.348 11.541 -1.522 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.348 13.597 -2.411 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.698 12.887 -1.294 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.605 10.599 -0.522 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.290 13.310 -0.107 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.193 11.022 0.655 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.530 12.367 0.855 1.00 0.00 C ATOM 0 H TRP A 34 -2.074 11.197 -2.795 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.663 9.300 -1.673 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.771 10.533 -4.450 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.082 9.592 -3.767 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.428 13.029 -4.305 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.478 14.600 -2.540 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.349 9.560 -0.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.551 14.346 0.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.396 10.303 1.435 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.988 12.665 1.786 1.00 0.00 H new ATOM 514 N THR A 35 -2.391 8.114 -4.496 1.00 0.00 N ATOM 515 CA THR A 35 -2.081 6.882 -5.210 1.00 0.00 C ATOM 516 C THR A 35 -0.577 6.640 -5.262 1.00 0.00 C ATOM 517 O THR A 35 0.217 7.575 -5.157 1.00 0.00 O ATOM 518 CB THR A 35 -2.635 6.911 -6.647 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.456 5.632 -7.267 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.940 7.982 -7.473 1.00 0.00 C ATOM 0 H THR A 35 -2.125 8.966 -4.990 1.00 0.00 H new ATOM 0 HA THR A 35 -2.558 6.070 -4.661 1.00 0.00 H new ATOM 0 HB THR A 35 -3.698 7.145 -6.598 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.812 5.658 -8.180 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.348 7.984 -8.484 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.102 8.958 -7.015 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.871 7.774 -7.513 1.00 0.00 H new