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= -4.69! C(o=-5.6!,f=-9.9!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.961 USER MOD Single : A 15 ASN : amide:sc= -0.845 K(o=-0.85,f=-1.8) USER MOD Single : A 16 LYS NZ :NH3+ 151:sc= -0.155 (180deg=-0.704) USER MOD Single : A 17 THR OG1 : rot 170:sc= -0.136 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= -0.0737 USER MOD Single : A 32 SER OG : rot 42:sc= 0.179 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 5.850 -0.574 -1.938 1.00 0.00 N ATOM 111 CA ILE A 11 6.434 -0.437 -0.610 1.00 0.00 C ATOM 112 C ILE A 11 5.726 0.649 0.192 1.00 0.00 C ATOM 113 O ILE A 11 6.152 0.999 1.293 1.00 0.00 O ATOM 114 CB ILE A 11 7.936 -0.106 -0.687 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.626 -1.003 -1.718 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.585 -0.267 0.680 1.00 0.00 C ATOM 117 CD1 ILE A 11 9.829 -0.358 -2.371 1.00 0.00 C ATOM 0 HA ILE A 11 6.307 -1.397 -0.109 1.00 0.00 H new ATOM 0 HB ILE A 11 8.048 0.932 -1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.938 -1.927 -1.232 1.00 0.00 H new ATOM 0 HG13 ILE A 11 7.906 -1.276 -2.490 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.646 -0.030 0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.109 0.408 1.391 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.465 -1.295 1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.268 -1.050 -3.090 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.520 0.552 -2.886 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.568 -0.110 -1.609 1.00 0.00 H new ATOM 129 N TRP A 12 4.643 1.178 -0.366 1.00 0.00 N ATOM 130 CA TRP A 12 3.875 2.223 0.300 1.00 0.00 C ATOM 131 C TRP A 12 2.939 1.630 1.348 1.00 0.00 C ATOM 132 O TRP A 12 2.665 0.430 1.339 1.00 0.00 O ATOM 133 CB TRP A 12 3.069 3.024 -0.725 1.00 0.00 C ATOM 134 CG TRP A 12 3.925 3.837 -1.649 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.703 3.369 -2.669 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.090 5.258 -1.635 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.342 4.415 -3.291 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.983 5.584 -2.676 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.570 6.288 -0.847 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.364 6.896 -2.945 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.950 7.590 -1.115 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.840 7.885 -2.157 1.00 0.00 C ATOM 0 H TRP A 12 4.277 0.901 -1.277 1.00 0.00 H new ATOM 0 HA TRP A 12 4.577 2.889 0.803 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.460 2.338 -1.314 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.383 3.688 -0.199 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.802 2.330 -2.946 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.980 4.333 -4.082 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.883 6.071 -0.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.049 7.125 -3.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.554 8.393 -0.511 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.118 8.912 -2.342 1.00 0.00 H new ATOM 153 N VAL A 13 2.453 2.477 2.249 1.00 0.00 N ATOM 154 CA VAL A 13 1.547 2.035 3.302 1.00 0.00 C ATOM 155 C VAL A 13 0.135 2.564 3.071 1.00 0.00 C ATOM 156 O VAL A 13 -0.049 3.712 2.668 1.00 0.00 O ATOM 157 CB VAL A 13 2.034 2.493 4.690 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.182 1.872 5.786 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.501 2.143 4.881 1.00 0.00 C ATOM 0 H VAL A 13 2.671 3.473 2.271 1.00 0.00 H new ATOM 0 HA VAL A 13 1.533 0.946 3.271 1.00 0.00 H new ATOM 0 HB VAL A 13 1.931 3.576 4.753 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.541 2.207 6.759 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.144 2.178 5.657 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.250 0.786 5.728 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.829 2.474 5.867 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.631 1.064 4.798 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.096 2.640 4.115 1.00 0.00 H new ATOM 169 N GLU A 14 -0.857 1.718 3.330 1.00 0.00 N ATOM 170 CA GLU A 14 -2.252 2.102 3.150 1.00 0.00 C ATOM 171 C GLU A 14 -2.792 2.796 4.397 1.00 0.00 C ATOM 172 O GLU A 14 -2.779 2.231 5.490 1.00 0.00 O ATOM 173 CB GLU A 14 -3.104 0.871 2.829 1.00 0.00 C ATOM 174 CG GLU A 14 -4.451 1.208 2.211 1.00 0.00 C ATOM 175 CD GLU A 14 -5.065 0.033 1.475 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.096 -1.075 2.049 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.514 0.222 0.325 1.00 0.00 O ATOM 0 H GLU A 14 -0.721 0.764 3.664 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.305 2.801 2.315 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.552 0.225 2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.266 0.303 3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.133 1.538 2.994 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.331 2.042 1.520 1.00 0.00 H new ATOM 184 N ASN A 15 -3.264 4.027 4.224 1.00 0.00 N ATOM 185 CA ASN A 15 -3.807 4.799 5.335 1.00 0.00 C ATOM 186 C ASN A 15 -5.016 5.615 4.891 1.00 0.00 C ATOM 187 O ASN A 15 -5.367 5.634 3.710 1.00 0.00 O ATOM 188 CB ASN A 15 -2.734 5.728 5.910 1.00 0.00 C ATOM 189 CG ASN A 15 -1.472 4.982 6.298 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.529 3.942 6.952 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.324 5.514 5.895 1.00 0.00 N ATOM 0 H ASN A 15 -3.281 4.510 3.326 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.127 4.100 6.108 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.488 6.494 5.175 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.133 6.242 6.785 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.559 5.058 6.126 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.325 6.379 5.354 1.00 0.00 H new ATOM 198 N LYS A 16 -5.652 6.291 5.843 1.00 0.00 N ATOM 199 CA LYS A 16 -6.820 7.110 5.552 1.00 0.00 C ATOM 200 C LYS A 16 -6.817 8.383 6.392 1.00 0.00 C ATOM 201 O LYS A 16 -6.840 8.327 7.622 1.00 0.00 O ATOM 202 CB LYS A 16 -8.103 6.317 5.813 1.00 0.00 C ATOM 203 CG LYS A 16 -9.372 7.125 5.600 1.00 0.00 C ATOM 204 CD LYS A 16 -9.929 6.930 4.199 1.00 0.00 C ATOM 205 CE LYS A 16 -10.952 5.807 4.159 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.140 6.107 5.007 1.00 0.00 N ATOM 0 H LYS A 16 -5.376 6.286 6.825 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.781 7.391 4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.122 5.447 5.157 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.088 5.944 6.837 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.121 6.829 6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.164 8.182 5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.390 7.857 3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.114 6.707 3.510 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.272 5.644 3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.488 4.881 4.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.977 5.632 4.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.971 5.765 5.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.302 7.134 5.026 1.00 0.00 H new ATOM 220 N THR A 17 -6.788 9.530 5.723 1.00 0.00 N ATOM 221 CA THR A 17 -6.782 10.816 6.408 1.00 0.00 C ATOM 222 C THR A 17 -7.919 10.906 7.419 1.00 0.00 C ATOM 223 O THR A 17 -8.936 10.223 7.307 1.00 0.00 O ATOM 224 CB THR A 17 -6.903 11.985 5.411 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.245 12.071 4.918 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.939 11.806 4.247 1.00 0.00 C ATOM 0 H THR A 17 -6.768 9.595 4.705 1.00 0.00 H new ATOM 0 HA THR A 17 -5.828 10.891 6.930 1.00 0.00 H new ATOM 0 HB THR A 17 -6.649 12.907 5.933 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.356 12.905 4.415 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.043 12.643 3.557 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.917 11.771 4.623 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.166 10.876 3.726 1.00 0.00 H new ATOM 234 N PRO A 18 -7.745 11.770 8.431 1.00 0.00 N ATOM 235 CA PRO A 18 -8.748 11.969 9.481 1.00 0.00 C ATOM 236 C PRO A 18 -9.997 12.676 8.964 1.00 0.00 C ATOM 237 O PRO A 18 -10.869 13.063 9.741 1.00 0.00 O ATOM 238 CB PRO A 18 -8.022 12.848 10.502 1.00 0.00 C ATOM 239 CG PRO A 18 -6.982 13.567 9.713 1.00 0.00 C ATOM 240 CD PRO A 18 -6.557 12.617 8.627 1.00 0.00 C ATOM 0 HA PRO A 18 -9.105 11.023 9.888 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.708 13.546 10.982 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.573 12.247 11.293 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.381 14.489 9.291 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.136 13.844 10.343 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.286 13.146 7.714 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.689 12.029 8.925 1.00 0.00 H new ATOM 248 N ASP A 19 -10.075 12.840 7.648 1.00 0.00 N ATOM 249 CA ASP A 19 -11.218 13.497 7.026 1.00 0.00 C ATOM 250 C ASP A 19 -12.059 12.498 6.239 1.00 0.00 C ATOM 251 O ASP A 19 -13.261 12.689 6.056 1.00 0.00 O ATOM 252 CB ASP A 19 -10.747 14.624 6.105 1.00 0.00 C ATOM 253 CG ASP A 19 -10.096 15.761 6.868 1.00 0.00 C ATOM 254 OD1 ASP A 19 -9.198 15.485 7.691 1.00 0.00 O ATOM 255 OD2 ASP A 19 -10.485 16.926 6.641 1.00 0.00 O ATOM 0 H ASP A 19 -9.360 12.527 6.991 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.837 13.920 7.818 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.038 14.224 5.380 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.597 15.008 5.542 1.00 0.00 H new ATOM 260 N GLY A 20 -11.418 11.430 5.773 1.00 0.00 N ATOM 261 CA GLY A 20 -12.122 10.416 5.010 1.00 0.00 C ATOM 262 C GLY A 20 -11.557 10.246 3.613 1.00 0.00 C ATOM 263 O GLY A 20 -12.297 10.269 2.629 1.00 0.00 O ATOM 0 H GLY A 20 -10.424 11.249 5.910 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.068 9.465 5.539 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.177 10.683 4.942 1.00 0.00 H new ATOM 267 N LYS A 21 -10.243 10.076 3.525 1.00 0.00 N ATOM 268 CA LYS A 21 -9.578 9.902 2.240 1.00 0.00 C ATOM 269 C LYS A 21 -8.393 8.948 2.365 1.00 0.00 C ATOM 270 O LYS A 21 -7.457 9.202 3.122 1.00 0.00 O ATOM 271 CB LYS A 21 -9.103 11.253 1.700 1.00 0.00 C ATOM 272 CG LYS A 21 -10.201 12.059 1.029 1.00 0.00 C ATOM 273 CD LYS A 21 -10.820 13.064 1.987 1.00 0.00 C ATOM 274 CE LYS A 21 -11.219 14.344 1.269 1.00 0.00 C ATOM 275 NZ LYS A 21 -12.478 14.177 0.492 1.00 0.00 N ATOM 0 H LYS A 21 -9.617 10.055 4.330 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.297 9.472 1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.685 11.836 2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.297 11.086 0.985 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.793 12.583 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.973 11.385 0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.697 12.623 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.110 13.297 2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.346 15.144 1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.416 14.649 0.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.715 15.072 0.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.349 13.431 -0.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.250 13.911 1.136 1.00 0.00 H new ATOM 289 N VAL A 22 -8.442 7.851 1.615 1.00 0.00 N ATOM 290 CA VAL A 22 -7.372 6.860 1.641 1.00 0.00 C ATOM 291 C VAL A 22 -6.158 7.342 0.853 1.00 0.00 C ATOM 292 O VAL A 22 -6.278 7.751 -0.303 1.00 0.00 O ATOM 293 CB VAL A 22 -7.842 5.512 1.064 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.653 4.695 0.580 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.643 4.740 2.101 1.00 0.00 C ATOM 0 H VAL A 22 -9.210 7.626 0.983 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.093 6.722 2.686 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.490 5.708 0.210 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.004 3.746 0.176 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.124 5.247 -0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.978 4.506 1.414 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.967 3.790 1.677 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.021 4.553 2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.516 5.323 2.395 1.00 0.00 H new ATOM 305 N TYR A 23 -4.991 7.293 1.486 1.00 0.00 N ATOM 306 CA TYR A 23 -3.755 7.726 0.845 1.00 0.00 C ATOM 307 C TYR A 23 -2.660 6.677 1.010 1.00 0.00 C ATOM 308 O TYR A 23 -2.862 5.648 1.654 1.00 0.00 O ATOM 309 CB TYR A 23 -3.293 9.060 1.433 1.00 0.00 C ATOM 310 CG TYR A 23 -2.910 8.978 2.894 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.870 8.741 3.871 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.591 9.137 3.297 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.526 8.665 5.207 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.237 9.062 4.631 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.208 8.826 5.581 1.00 0.00 C ATOM 316 OH TYR A 23 -1.861 8.751 6.911 1.00 0.00 O ATOM 0 H TYR A 23 -4.875 6.958 2.442 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.952 7.854 -0.219 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.438 9.423 0.862 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.090 9.795 1.316 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.903 8.614 3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.828 9.323 2.555 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.284 8.481 5.954 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.206 9.187 4.927 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.895 8.885 7.005 1.00 0.00 H new ATOM 326 N TYR A 24 -1.500 6.946 0.421 1.00 0.00 N ATOM 327 CA TYR A 24 -0.371 6.026 0.500 1.00 0.00 C ATOM 328 C TYR A 24 0.881 6.742 0.997 1.00 0.00 C ATOM 329 O TYR A 24 1.241 7.807 0.496 1.00 0.00 O ATOM 330 CB TYR A 24 -0.104 5.395 -0.868 1.00 0.00 C ATOM 331 CG TYR A 24 -1.234 4.522 -1.363 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.824 3.578 -0.532 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.712 4.641 -2.662 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.856 2.777 -0.981 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.745 3.846 -3.120 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.313 2.915 -2.274 1.00 0.00 C ATOM 337 OH TYR A 24 -4.342 2.120 -2.725 1.00 0.00 O ATOM 0 H TYR A 24 -1.317 7.793 -0.116 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.624 5.240 1.212 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.077 6.187 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.807 4.799 -0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.470 3.468 0.482 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.268 5.368 -3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.302 2.047 -0.322 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.105 3.952 -4.133 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.544 2.344 -3.657 1.00 0.00 H new ATOM 347 N TYR A 25 1.542 6.146 1.984 1.00 0.00 N ATOM 348 CA TYR A 25 2.755 6.726 2.550 1.00 0.00 C ATOM 349 C TYR A 25 3.970 5.858 2.239 1.00 0.00 C ATOM 350 O TYR A 25 3.977 4.659 2.513 1.00 0.00 O ATOM 351 CB TYR A 25 2.606 6.892 4.063 1.00 0.00 C ATOM 352 CG TYR A 25 3.910 7.184 4.771 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.757 6.156 5.164 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.296 8.491 5.047 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.948 6.419 5.811 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.486 8.763 5.692 1.00 0.00 C ATOM 357 CZ TYR A 25 6.309 7.724 6.073 1.00 0.00 C ATOM 358 OH TYR A 25 7.495 7.990 6.716 1.00 0.00 O ATOM 0 H TYR A 25 1.259 5.263 2.408 1.00 0.00 H new ATOM 0 HA TYR A 25 2.906 7.706 2.096 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.904 7.701 4.264 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.172 5.983 4.479 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.479 5.133 4.960 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.654 9.308 4.752 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.594 5.607 6.110 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.771 9.784 5.897 1.00 0.00 H new ATOM 0 HH TYR A 25 7.599 8.959 6.822 1.00 0.00 H new ATOM 368 N ASN A 26 4.998 6.475 1.665 1.00 0.00 N ATOM 369 CA ASN A 26 6.220 5.761 1.317 1.00 0.00 C ATOM 370 C ASN A 26 7.166 5.684 2.511 1.00 0.00 C ATOM 371 O ASN A 26 7.435 6.689 3.168 1.00 0.00 O ATOM 372 CB ASN A 26 6.919 6.448 0.141 1.00 0.00 C ATOM 373 CG ASN A 26 7.695 5.471 -0.722 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.877 5.673 -0.999 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.030 4.404 -1.150 1.00 0.00 N ATOM 0 H ASN A 26 5.008 7.468 1.431 1.00 0.00 H new ATOM 0 HA ASN A 26 5.948 4.746 1.027 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.176 6.959 -0.472 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.598 7.211 0.521 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.499 3.711 -1.733 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.050 4.278 -0.895 1.00 0.00 H new ATOM 382 N ALA A 27 7.667 4.484 2.786 1.00 0.00 N ATOM 383 CA ALA A 27 8.585 4.277 3.900 1.00 0.00 C ATOM 384 C ALA A 27 10.016 4.623 3.504 1.00 0.00 C ATOM 385 O ALA A 27 10.905 4.694 4.353 1.00 0.00 O ATOM 386 CB ALA A 27 8.504 2.839 4.389 1.00 0.00 C ATOM 0 H ALA A 27 7.453 3.641 2.253 1.00 0.00 H new ATOM 0 HA ALA A 27 8.290 4.943 4.711 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.194 2.698 5.221 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.488 2.624 4.720 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.772 2.163 3.577 1.00 0.00 H new ATOM 392 N ARG A 28 10.232 4.837 2.209 1.00 0.00 N ATOM 393 CA ARG A 28 11.557 5.173 1.701 1.00 0.00 C ATOM 394 C ARG A 28 11.704 6.682 1.525 1.00 0.00 C ATOM 395 O ARG A 28 12.735 7.261 1.871 1.00 0.00 O ATOM 396 CB ARG A 28 11.809 4.466 0.369 1.00 0.00 C ATOM 397 CG ARG A 28 13.206 4.693 -0.186 1.00 0.00 C ATOM 398 CD ARG A 28 13.300 6.013 -0.935 1.00 0.00 C ATOM 399 NE ARG A 28 14.528 6.110 -1.721 1.00 0.00 N ATOM 400 CZ ARG A 28 15.726 6.333 -1.189 1.00 0.00 C ATOM 401 NH1 ARG A 28 15.855 6.482 0.121 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.795 6.408 -1.971 1.00 0.00 N ATOM 0 H ARG A 28 9.507 4.784 1.494 1.00 0.00 H new ATOM 0 HA ARG A 28 12.295 4.836 2.429 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.648 3.396 0.499 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.077 4.812 -0.361 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.929 4.684 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.470 3.874 -0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.438 6.118 -1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.259 6.837 -0.223 1.00 0.00 H new ATOM 0 HE ARG A 28 14.463 6.001 -2.733 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.034 6.426 0.724 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.775 6.653 0.527 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.698 6.295 -2.980 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.714 6.579 -1.563 1.00 0.00 H new ATOM 416 N THR A 29 10.667 7.313 0.984 1.00 0.00 N ATOM 417 CA THR A 29 10.681 8.754 0.760 1.00 0.00 C ATOM 418 C THR A 29 9.982 9.493 1.896 1.00 0.00 C ATOM 419 O THR A 29 10.205 10.686 2.102 1.00 0.00 O ATOM 420 CB THR A 29 10.001 9.121 -0.571 1.00 0.00 C ATOM 421 OG1 THR A 29 8.582 8.970 -0.456 1.00 0.00 O ATOM 422 CG2 THR A 29 10.519 8.246 -1.703 1.00 0.00 C ATOM 0 H THR A 29 9.807 6.849 0.693 1.00 0.00 H new ATOM 0 HA THR A 29 11.727 9.059 0.721 1.00 0.00 H new ATOM 0 HB THR A 29 10.237 10.160 -0.799 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.158 9.207 -1.307 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.024 8.524 -2.633 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.595 8.386 -1.808 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.310 7.200 -1.479 1.00 0.00 H new ATOM 430 N ARG A 30 9.137 8.778 2.630 1.00 0.00 N ATOM 431 CA ARG A 30 8.405 9.368 3.744 1.00 0.00 C ATOM 432 C ARG A 30 7.472 10.473 3.258 1.00 0.00 C ATOM 433 O ARG A 30 7.270 11.473 3.945 1.00 0.00 O ATOM 434 CB ARG A 30 9.380 9.929 4.782 1.00 0.00 C ATOM 435 CG ARG A 30 10.367 8.900 5.309 1.00 0.00 C ATOM 436 CD ARG A 30 11.514 9.561 6.058 1.00 0.00 C ATOM 437 NE ARG A 30 11.083 10.115 7.340 1.00 0.00 N ATOM 438 CZ ARG A 30 11.728 11.088 7.973 1.00 0.00 C ATOM 439 NH1 ARG A 30 12.826 11.612 7.447 1.00 0.00 N ATOM 440 NH2 ARG A 30 11.276 11.539 9.136 1.00 0.00 N ATOM 0 H ARG A 30 8.942 7.789 2.474 1.00 0.00 H new ATOM 0 HA ARG A 30 7.803 8.585 4.206 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.933 10.757 4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.812 10.337 5.618 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.851 8.205 5.971 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.762 8.315 4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.306 8.831 6.226 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.938 10.355 5.444 1.00 0.00 H new ATOM 0 HE ARG A 30 10.241 9.734 7.772 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.178 11.268 6.554 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.319 12.359 7.936 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.432 11.138 9.545 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.773 12.286 9.621 1.00 0.00 H new ATOM 454 N GLU A 31 6.905 10.281 2.071 1.00 0.00 N ATOM 455 CA GLU A 31 5.995 11.263 1.493 1.00 0.00 C ATOM 456 C GLU A 31 4.547 10.789 1.598 1.00 0.00 C ATOM 457 O GLU A 31 4.281 9.658 2.004 1.00 0.00 O ATOM 458 CB GLU A 31 6.353 11.523 0.028 1.00 0.00 C ATOM 459 CG GLU A 31 7.603 12.369 -0.151 1.00 0.00 C ATOM 460 CD GLU A 31 8.274 12.139 -1.490 1.00 0.00 C ATOM 461 OE1 GLU A 31 7.552 11.915 -2.485 1.00 0.00 O ATOM 462 OE2 GLU A 31 9.521 12.183 -1.546 1.00 0.00 O ATOM 0 H GLU A 31 7.059 9.456 1.492 1.00 0.00 H new ATOM 0 HA GLU A 31 6.098 12.192 2.055 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.495 10.568 -0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.515 12.020 -0.460 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.341 13.423 -0.056 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.308 12.143 0.649 1.00 0.00 H new ATOM 469 N SER A 32 3.617 11.663 1.228 1.00 0.00 N ATOM 470 CA SER A 32 2.196 11.337 1.284 1.00 0.00 C ATOM 471 C SER A 32 1.513 11.657 -0.042 1.00 0.00 C ATOM 472 O SER A 32 1.460 12.812 -0.463 1.00 0.00 O ATOM 473 CB SER A 32 1.519 12.109 2.419 1.00 0.00 C ATOM 474 OG SER A 32 1.828 13.490 2.351 1.00 0.00 O ATOM 0 H SER A 32 3.821 12.602 0.886 1.00 0.00 H new ATOM 0 HA SER A 32 2.100 10.268 1.473 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.439 11.972 2.363 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.842 11.708 3.379 1.00 0.00 H new ATOM 0 HG SER A 32 1.793 13.787 1.418 1.00 0.00 H new ATOM 480 N ALA A 33 0.992 10.624 -0.696 1.00 0.00 N ATOM 481 CA ALA A 33 0.310 10.793 -1.974 1.00 0.00 C ATOM 482 C ALA A 33 -0.898 9.868 -2.077 1.00 0.00 C ATOM 483 O ALA A 33 -0.797 8.668 -1.822 1.00 0.00 O ATOM 484 CB ALA A 33 1.273 10.538 -3.123 1.00 0.00 C ATOM 0 H ALA A 33 1.029 9.661 -0.362 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.047 11.821 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.751 10.668 -4.071 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.102 11.243 -3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.657 9.520 -3.057 1.00 0.00 H new ATOM 490 N TRP A 34 -2.039 10.435 -2.452 1.00 0.00 N ATOM 491 CA TRP A 34 -3.268 9.661 -2.588 1.00 0.00 C ATOM 492 C TRP A 34 -3.000 8.333 -3.287 1.00 0.00 C ATOM 493 O TRP A 34 -3.284 7.265 -2.744 1.00 0.00 O ATOM 494 CB TRP A 34 -4.315 10.459 -3.368 1.00 0.00 C ATOM 495 CG TRP A 34 -4.832 11.649 -2.619 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.926 12.931 -3.079 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.327 11.667 -1.275 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.448 13.745 -2.103 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.703 12.993 -0.987 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.490 10.692 -0.287 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.231 13.367 0.246 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.013 11.064 0.936 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.379 12.391 1.194 1.00 0.00 C ATOM 0 H TRP A 34 -2.139 11.427 -2.667 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.650 9.454 -1.588 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.880 10.792 -4.310 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.150 9.804 -3.617 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.633 13.258 -4.066 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.618 14.747 -2.195 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.212 9.666 -0.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.513 14.390 0.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.142 10.319 1.707 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.786 12.649 2.160 1.00 0.00 H new ATOM 514 N THR A 35 -2.449 8.405 -4.495 1.00 0.00 N ATOM 515 CA THR A 35 -2.144 7.208 -5.269 1.00 0.00 C ATOM 516 C THR A 35 -0.647 6.916 -5.260 1.00 0.00 C ATOM 517 O THR A 35 0.172 7.822 -5.104 1.00 0.00 O ATOM 518 CB THR A 35 -2.621 7.345 -6.726 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.339 6.140 -7.448 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.943 8.522 -7.410 1.00 0.00 C ATOM 0 H THR A 35 -2.205 9.280 -4.958 1.00 0.00 H new ATOM 0 HA THR A 35 -2.676 6.381 -4.798 1.00 0.00 H new ATOM 0 HB THR A 35 -3.697 7.521 -6.718 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.647 6.234 -8.374 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.296 8.598 -8.438 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.183 9.441 -6.875 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.863 8.372 -7.408 1.00 0.00 H new