USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0.0596 X(o=-0.0084,f=-0.13) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= -0.068 USER MOD Single : A 5 THR OG1 : rot -119:sc= 1.23 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.193 F(o=-3.8,f=-0.19) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 25 LYS NZ :NH3+ -164:sc= -0.0404 (180deg=-0.274) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 147:sc= 0.865 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -140:sc=-0.00768 USER MOD Single : A 46 ASN : amide:sc= -1.33! C(o=-1.3!,f=-7.5!) USER MOD Single : A 47 TYR OH : rot -177:sc= 1.51 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.351 1.240 -2.096 1.00 0.00 N ATOM 65 CA THR A 5 8.396 0.188 -2.384 1.00 0.00 C ATOM 66 C THR A 5 8.935 -0.854 -3.358 1.00 0.00 C ATOM 67 O THR A 5 9.953 -0.667 -4.026 1.00 0.00 O ATOM 68 CB THR A 5 7.100 0.792 -2.927 1.00 0.00 C ATOM 69 OG1 THR A 5 7.373 1.952 -3.699 1.00 0.00 O ATOM 70 CG2 THR A 5 6.107 1.166 -1.846 1.00 0.00 C ATOM 0 HA THR A 5 8.201 -0.329 -1.444 1.00 0.00 H new ATOM 0 HB THR A 5 6.651 0.011 -3.540 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.933 2.727 -3.292 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.212 1.588 -2.304 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.838 0.277 -1.276 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.555 1.903 -1.179 1.00 0.00 H new ATOM 78 N VAL A 6 8.203 -1.946 -3.423 1.00 0.00 N ATOM 79 CA VAL A 6 8.484 -3.066 -4.280 1.00 0.00 C ATOM 80 C VAL A 6 7.182 -3.352 -4.998 1.00 0.00 C ATOM 81 O VAL A 6 6.163 -2.858 -4.561 1.00 0.00 O ATOM 82 CB VAL A 6 8.976 -4.282 -3.434 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.656 -4.109 -1.955 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.391 -5.603 -3.890 1.00 0.00 C ATOM 0 H VAL A 6 7.365 -2.078 -2.857 1.00 0.00 H new ATOM 0 HA VAL A 6 9.281 -2.862 -4.995 1.00 0.00 H new ATOM 0 HB VAL A 6 10.055 -4.306 -3.586 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.015 -4.977 -1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.146 -3.211 -1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.578 -4.016 -1.824 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.773 -6.407 -3.261 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.304 -5.566 -3.812 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.674 -5.788 -4.926 1.00 0.00 H new ATOM 94 N GLY A 7 7.175 -4.098 -6.082 1.00 0.00 N ATOM 95 CA GLY A 7 5.900 -4.338 -6.739 1.00 0.00 C ATOM 96 C GLY A 7 5.269 -3.048 -7.239 1.00 0.00 C ATOM 97 O GLY A 7 5.974 -2.138 -7.685 1.00 0.00 O ATOM 0 H GLY A 7 7.991 -4.532 -6.513 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.046 -5.020 -7.577 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.220 -4.829 -6.043 1.00 0.00 H new ATOM 101 N GLY A 8 3.944 -2.967 -7.103 1.00 0.00 N ATOM 102 CA GLY A 8 3.175 -1.782 -7.480 1.00 0.00 C ATOM 103 C GLY A 8 3.613 -1.094 -8.757 1.00 0.00 C ATOM 104 O GLY A 8 3.931 -1.740 -9.755 1.00 0.00 O ATOM 0 H GLY A 8 3.373 -3.724 -6.727 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.128 -2.068 -7.584 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.229 -1.062 -6.664 1.00 0.00 H new ATOM 108 N ASN A 9 3.615 0.232 -8.714 1.00 0.00 N ATOM 109 CA ASN A 9 4.009 1.048 -9.858 1.00 0.00 C ATOM 110 C ASN A 9 4.433 2.438 -9.403 1.00 0.00 C ATOM 111 O ASN A 9 4.305 3.414 -10.141 1.00 0.00 O ATOM 112 CB ASN A 9 2.883 1.133 -10.915 1.00 0.00 C ATOM 113 CG ASN A 9 1.584 1.775 -10.443 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.524 2.155 -9.186 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.635 1.915 -11.217 1.00 0.00 N flip ATOM 0 H ASN A 9 3.345 0.771 -7.891 1.00 0.00 H new ATOM 0 HA ASN A 9 4.863 0.563 -10.332 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.255 1.695 -11.772 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.662 0.125 -11.267 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.718 1.608 -12.186 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.233 2.338 -10.888 1.00 0.00 H new ATOM 147 N ALA A 13 8.398 5.625 -4.205 1.00 0.00 N ATOM 148 CA ALA A 13 7.507 6.235 -3.229 1.00 0.00 C ATOM 149 C ALA A 13 7.250 5.298 -2.059 1.00 0.00 C ATOM 150 O ALA A 13 7.060 4.104 -2.243 1.00 0.00 O ATOM 151 CB ALA A 13 6.188 6.636 -3.870 1.00 0.00 C ATOM 0 HA ALA A 13 8.000 7.132 -2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.541 7.089 -3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.375 7.354 -4.668 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.701 5.753 -4.283 1.00 0.00 H new ATOM 157 N PRO A 14 7.230 5.835 -0.834 1.00 0.00 N ATOM 158 CA PRO A 14 6.978 5.048 0.368 1.00 0.00 C ATOM 159 C PRO A 14 5.477 4.873 0.621 1.00 0.00 C ATOM 160 O PRO A 14 4.661 5.597 0.043 1.00 0.00 O ATOM 161 CB PRO A 14 7.616 5.889 1.477 1.00 0.00 C ATOM 162 CG PRO A 14 7.617 7.302 0.975 1.00 0.00 C ATOM 163 CD PRO A 14 7.442 7.261 -0.526 1.00 0.00 C ATOM 0 HA PRO A 14 7.382 4.038 0.300 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.050 5.805 2.405 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.630 5.550 1.690 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.811 7.872 1.438 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.551 7.799 1.237 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.593 7.866 -0.843 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.321 7.651 -1.039 1.00 0.00 H new ATOM 171 N CYS A 15 5.108 3.929 1.482 1.00 0.00 N ATOM 172 CA CYS A 15 3.696 3.701 1.784 1.00 0.00 C ATOM 173 C CYS A 15 3.155 4.849 2.643 1.00 0.00 C ATOM 174 O CYS A 15 3.828 5.312 3.574 1.00 0.00 O ATOM 175 CB CYS A 15 3.491 2.377 2.537 1.00 0.00 C ATOM 176 SG CYS A 15 4.527 0.995 1.955 1.00 0.00 S ATOM 0 H CYS A 15 5.756 3.317 1.978 1.00 0.00 H new ATOM 0 HA CYS A 15 3.158 3.652 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.693 2.543 3.595 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.444 2.087 2.454 1.00 0.00 H new ATOM 181 N VAL A 16 1.946 5.305 2.346 1.00 0.00 N ATOM 182 CA VAL A 16 1.337 6.387 3.108 1.00 0.00 C ATOM 183 C VAL A 16 0.206 5.859 3.983 1.00 0.00 C ATOM 184 O VAL A 16 -0.816 5.399 3.475 1.00 0.00 O ATOM 185 CB VAL A 16 0.792 7.492 2.177 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.179 8.631 2.979 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.894 8.018 1.271 1.00 0.00 C ATOM 0 H VAL A 16 1.369 4.944 1.586 1.00 0.00 H new ATOM 0 HA VAL A 16 2.114 6.816 3.741 1.00 0.00 H new ATOM 0 HB VAL A 16 0.010 7.053 1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.197 9.395 2.298 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.643 8.249 3.584 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.937 9.067 3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.491 8.796 0.622 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.698 8.433 1.879 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.284 7.203 0.661 1.00 0.00 H new ATOM 197 N PHE A 17 0.397 5.916 5.300 1.00 0.00 N ATOM 198 CA PHE A 17 -0.603 5.435 6.239 1.00 0.00 C ATOM 199 C PHE A 17 -1.144 6.576 7.091 1.00 0.00 C ATOM 200 O PHE A 17 -0.394 7.450 7.525 1.00 0.00 O ATOM 201 CB PHE A 17 -0.005 4.371 7.154 1.00 0.00 C ATOM 202 CG PHE A 17 0.427 3.120 6.455 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.027 2.801 5.187 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.299 2.269 7.082 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.395 1.646 4.561 1.00 0.00 C ATOM 206 CE2 PHE A 17 1.730 1.116 6.469 1.00 0.00 C ATOM 207 CZ PHE A 17 1.280 0.795 5.201 1.00 0.00 C ATOM 0 H PHE A 17 1.238 6.292 5.737 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.420 5.004 5.660 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.854 4.797 7.672 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.740 4.111 7.916 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.717 3.462 4.683 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.654 2.508 8.074 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.035 1.406 3.572 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.421 0.460 6.978 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.615 -0.110 4.715 1.00 0.00 H new ATOM 217 N PRO A 18 -2.456 6.574 7.354 1.00 0.00 N ATOM 218 CA PRO A 18 -3.369 5.555 6.857 1.00 0.00 C ATOM 219 C PRO A 18 -3.900 5.900 5.472 1.00 0.00 C ATOM 220 O PRO A 18 -4.348 7.025 5.232 1.00 0.00 O ATOM 221 CB PRO A 18 -4.509 5.567 7.889 1.00 0.00 C ATOM 222 CG PRO A 18 -4.247 6.738 8.795 1.00 0.00 C ATOM 223 CD PRO A 18 -3.169 7.567 8.148 1.00 0.00 C ATOM 0 HA PRO A 18 -2.888 4.583 6.750 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.477 5.665 7.398 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.531 4.635 8.454 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.154 7.327 8.935 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.932 6.399 9.782 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.583 8.363 7.529 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.521 8.041 8.886 1.00 0.00 H new ATOM 231 N PHE A 19 -3.876 4.939 4.561 1.00 0.00 N ATOM 232 CA PHE A 19 -4.388 5.196 3.226 1.00 0.00 C ATOM 233 C PHE A 19 -5.801 4.670 3.108 1.00 0.00 C ATOM 234 O PHE A 19 -6.379 4.220 4.089 1.00 0.00 O ATOM 235 CB PHE A 19 -3.496 4.613 2.122 1.00 0.00 C ATOM 236 CG PHE A 19 -3.376 3.113 2.081 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.467 2.454 2.886 1.00 0.00 C ATOM 238 CD2 PHE A 19 -4.149 2.369 1.202 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.325 1.082 2.815 1.00 0.00 C ATOM 240 CE2 PHE A 19 -4.016 0.997 1.130 1.00 0.00 C ATOM 241 CZ PHE A 19 -3.100 0.353 1.935 1.00 0.00 C ATOM 0 H PHE A 19 -3.517 3.997 4.716 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.387 6.276 3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.879 4.952 1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.496 5.033 2.233 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.860 3.018 3.579 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.864 2.869 0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.608 0.580 3.448 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.628 0.429 0.445 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.989 -0.720 1.877 1.00 0.00 H new ATOM 251 N THR A 20 -6.364 4.742 1.921 1.00 0.00 N ATOM 252 CA THR A 20 -7.718 4.275 1.719 1.00 0.00 C ATOM 253 C THR A 20 -7.843 3.545 0.391 1.00 0.00 C ATOM 254 O THR A 20 -7.617 4.124 -0.671 1.00 0.00 O ATOM 255 CB THR A 20 -8.685 5.464 1.758 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.446 6.276 2.899 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.140 5.061 1.783 1.00 0.00 C ATOM 0 H THR A 20 -5.910 5.116 1.088 1.00 0.00 H new ATOM 0 HA THR A 20 -7.970 3.578 2.518 1.00 0.00 H new ATOM 0 HB THR A 20 -8.494 6.011 0.835 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.073 7.029 2.902 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.764 5.954 1.810 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.373 4.482 0.889 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.335 4.455 2.668 1.00 0.00 H new ATOM 265 N PHE A 21 -8.222 2.281 0.462 1.00 0.00 N ATOM 266 CA PHE A 21 -8.406 1.472 -0.726 1.00 0.00 C ATOM 267 C PHE A 21 -9.839 1.037 -0.811 1.00 0.00 C ATOM 268 O PHE A 21 -10.377 0.493 0.151 1.00 0.00 O ATOM 269 CB PHE A 21 -7.543 0.210 -0.702 1.00 0.00 C ATOM 270 CG PHE A 21 -7.586 -0.604 -1.974 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.780 -0.274 -3.038 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.404 -1.721 -2.089 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.775 -1.024 -4.194 1.00 0.00 C ATOM 274 CE2 PHE A 21 -8.396 -2.483 -3.243 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.577 -2.136 -4.298 1.00 0.00 C ATOM 0 H PHE A 21 -8.409 1.792 1.337 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.116 2.083 -1.581 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.510 0.496 -0.503 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.865 -0.419 0.128 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.137 0.591 -2.966 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.052 -1.997 -1.270 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.140 -0.738 -5.020 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -9.033 -3.352 -3.319 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.566 -2.733 -5.198 1.00 0.00 H new ATOM 285 N LEU A 22 -10.395 1.190 -1.990 1.00 0.00 N ATOM 286 CA LEU A 22 -11.719 0.762 -2.321 1.00 0.00 C ATOM 287 C LEU A 22 -12.711 0.885 -1.170 1.00 0.00 C ATOM 288 O LEU A 22 -13.499 -0.021 -0.892 1.00 0.00 O ATOM 289 CB LEU A 22 -11.551 -0.640 -2.834 1.00 0.00 C ATOM 290 CG LEU A 22 -11.077 -0.720 -4.277 1.00 0.00 C ATOM 291 CD1 LEU A 22 -12.178 -0.305 -5.174 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.896 0.173 -4.555 1.00 0.00 C ATOM 0 H LEU A 22 -9.912 1.635 -2.770 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.171 1.408 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.838 -1.165 -2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.502 -1.164 -2.746 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.774 -1.752 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.844 -0.360 -6.210 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -13.032 -0.967 -5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.470 0.719 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.603 0.073 -5.600 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.167 1.209 -4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.062 -0.116 -3.915 1.00 0.00 H new ATOM 304 N GLY A 23 -12.679 2.052 -0.540 1.00 0.00 N ATOM 305 CA GLY A 23 -13.592 2.363 0.554 1.00 0.00 C ATOM 306 C GLY A 23 -13.087 2.064 1.968 1.00 0.00 C ATOM 307 O GLY A 23 -13.753 2.438 2.931 1.00 0.00 O ATOM 0 H GLY A 23 -12.027 2.803 -0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.844 3.422 0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.516 1.807 0.396 1.00 0.00 H new ATOM 311 N ASN A 24 -11.953 1.383 2.137 1.00 0.00 N ATOM 312 CA ASN A 24 -11.479 1.064 3.484 1.00 0.00 C ATOM 313 C ASN A 24 -10.229 1.848 3.859 1.00 0.00 C ATOM 314 O ASN A 24 -9.417 2.179 3.003 1.00 0.00 O ATOM 315 CB ASN A 24 -11.178 -0.426 3.580 1.00 0.00 C ATOM 316 CG ASN A 24 -12.348 -1.282 3.158 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.383 -1.324 3.829 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.196 -1.965 2.033 1.00 0.00 N ATOM 0 H ASN A 24 -11.358 1.049 1.379 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.270 1.343 4.180 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.317 -0.660 2.954 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.903 -0.672 4.606 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.953 -2.556 1.689 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.322 -1.900 1.511 1.00 0.00 H new ATOM 325 N LYS A 25 -10.072 2.125 5.149 1.00 0.00 N ATOM 326 CA LYS A 25 -8.927 2.839 5.651 1.00 0.00 C ATOM 327 C LYS A 25 -7.846 1.835 6.045 1.00 0.00 C ATOM 328 O LYS A 25 -8.111 0.903 6.806 1.00 0.00 O ATOM 329 CB LYS A 25 -9.360 3.655 6.857 1.00 0.00 C ATOM 330 CG LYS A 25 -10.532 4.588 6.580 1.00 0.00 C ATOM 331 CD LYS A 25 -10.178 5.666 5.560 1.00 0.00 C ATOM 332 CE LYS A 25 -9.169 6.665 6.107 1.00 0.00 C ATOM 333 NZ LYS A 25 -9.703 7.414 7.278 1.00 0.00 N ATOM 0 H LYS A 25 -10.742 1.856 5.869 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.524 3.506 4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.632 2.976 7.665 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.513 4.245 7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.379 4.007 6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.847 5.060 7.511 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.773 5.197 4.664 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.084 6.193 5.262 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.259 6.139 6.397 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.894 7.369 5.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.114 8.254 7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.681 7.710 7.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.687 6.802 8.118 1.00 0.00 H new ATOM 347 N TYR A 26 -6.642 1.993 5.511 1.00 0.00 N ATOM 348 CA TYR A 26 -5.569 1.068 5.803 1.00 0.00 C ATOM 349 C TYR A 26 -4.439 1.744 6.546 1.00 0.00 C ATOM 350 O TYR A 26 -3.756 2.618 6.021 1.00 0.00 O ATOM 351 CB TYR A 26 -5.062 0.464 4.511 1.00 0.00 C ATOM 352 CG TYR A 26 -6.126 -0.291 3.763 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.943 0.353 2.854 1.00 0.00 C ATOM 354 CD2 TYR A 26 -6.331 -1.642 3.980 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.930 -0.326 2.183 1.00 0.00 C ATOM 356 CE2 TYR A 26 -7.321 -2.328 3.308 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.116 -1.669 2.408 1.00 0.00 C ATOM 358 OH TYR A 26 -9.110 -2.345 1.734 1.00 0.00 O ATOM 0 H TYR A 26 -6.390 2.751 4.877 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.959 0.281 6.449 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.670 1.257 3.874 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.232 -0.208 4.731 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.803 1.408 2.668 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.706 -2.168 4.687 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.560 0.196 1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.469 -3.382 3.491 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.108 -3.286 2.006 1.00 0.00 H new ATOM 368 N GLU A 27 -4.255 1.317 7.770 1.00 0.00 N ATOM 369 CA GLU A 27 -3.218 1.841 8.636 1.00 0.00 C ATOM 370 C GLU A 27 -1.963 0.991 8.527 1.00 0.00 C ATOM 371 O GLU A 27 -0.889 1.384 8.976 1.00 0.00 O ATOM 372 CB GLU A 27 -3.739 1.860 10.063 1.00 0.00 C ATOM 373 CG GLU A 27 -4.941 2.772 10.256 1.00 0.00 C ATOM 374 CD GLU A 27 -5.600 2.601 11.605 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.957 2.899 12.630 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.762 2.158 11.637 1.00 0.00 O ATOM 0 H GLU A 27 -4.824 0.589 8.202 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.958 2.856 8.334 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.011 0.846 10.356 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.939 2.180 10.730 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.626 3.809 10.140 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.672 2.572 9.473 1.00 0.00 H new ATOM 383 N SER A 28 -2.116 -0.165 7.913 1.00 0.00 N ATOM 384 CA SER A 28 -1.031 -1.087 7.702 1.00 0.00 C ATOM 385 C SER A 28 -1.080 -1.548 6.252 1.00 0.00 C ATOM 386 O SER A 28 -1.804 -0.962 5.446 1.00 0.00 O ATOM 387 CB SER A 28 -1.183 -2.262 8.658 1.00 0.00 C ATOM 388 OG SER A 28 -2.529 -2.718 8.694 1.00 0.00 O ATOM 0 H SER A 28 -3.010 -0.489 7.544 1.00 0.00 H new ATOM 0 HA SER A 28 -0.068 -0.615 7.896 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.528 -3.076 8.347 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.869 -1.965 9.659 1.00 0.00 H new ATOM 0 HG SER A 28 -2.602 -3.474 9.313 1.00 0.00 H new ATOM 394 N CYS A 29 -0.351 -2.598 5.904 1.00 0.00 N ATOM 395 CA CYS A 29 -0.390 -3.088 4.543 1.00 0.00 C ATOM 396 C CYS A 29 -1.674 -3.860 4.310 1.00 0.00 C ATOM 397 O CYS A 29 -2.424 -4.150 5.238 1.00 0.00 O ATOM 398 CB CYS A 29 0.819 -3.962 4.228 1.00 0.00 C ATOM 399 SG CYS A 29 2.399 -3.050 4.160 1.00 0.00 S ATOM 0 H CYS A 29 0.262 -3.115 6.534 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.359 -2.229 3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.895 -4.744 4.983 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.656 -4.458 3.271 1.00 0.00 H new ATOM 404 N THR A 30 -1.928 -4.186 3.069 1.00 0.00 N ATOM 405 CA THR A 30 -3.130 -4.913 2.714 1.00 0.00 C ATOM 406 C THR A 30 -2.867 -5.819 1.525 1.00 0.00 C ATOM 407 O THR A 30 -1.849 -5.697 0.855 1.00 0.00 O ATOM 408 CB THR A 30 -4.257 -3.930 2.357 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.465 -4.624 2.135 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.966 -3.126 1.109 1.00 0.00 C ATOM 0 H THR A 30 -1.320 -3.961 2.282 1.00 0.00 H new ATOM 0 HA THR A 30 -3.430 -5.518 3.570 1.00 0.00 H new ATOM 0 HB THR A 30 -4.335 -3.251 3.206 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.219 -4.069 2.425 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.798 -2.451 0.909 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.055 -2.546 1.254 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.836 -3.801 0.263 1.00 0.00 H new ATOM 418 N SER A 31 -3.813 -6.684 1.244 1.00 0.00 N ATOM 419 CA SER A 31 -3.727 -7.567 0.104 1.00 0.00 C ATOM 420 C SER A 31 -4.968 -7.330 -0.742 1.00 0.00 C ATOM 421 O SER A 31 -5.377 -8.163 -1.552 1.00 0.00 O ATOM 422 CB SER A 31 -3.607 -9.024 0.552 1.00 0.00 C ATOM 423 OG SER A 31 -4.634 -9.368 1.470 1.00 0.00 O ATOM 0 H SER A 31 -4.662 -6.796 1.798 1.00 0.00 H new ATOM 0 HA SER A 31 -2.834 -7.359 -0.485 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.659 -9.679 -0.317 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.633 -9.185 1.015 1.00 0.00 H new ATOM 0 HG SER A 31 -4.533 -10.305 1.738 1.00 0.00 H new ATOM 429 N ALA A 32 -5.558 -6.157 -0.505 1.00 0.00 N ATOM 430 CA ALA A 32 -6.769 -5.709 -1.178 1.00 0.00 C ATOM 431 C ALA A 32 -6.587 -5.620 -2.680 1.00 0.00 C ATOM 432 O ALA A 32 -5.597 -5.081 -3.168 1.00 0.00 O ATOM 433 CB ALA A 32 -7.183 -4.352 -0.616 1.00 0.00 C ATOM 0 H ALA A 32 -5.198 -5.484 0.172 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.551 -6.445 -0.993 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.089 -4.012 -1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.372 -4.443 0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.384 -3.630 -0.783 1.00 0.00 H new ATOM 439 N GLY A 33 -7.558 -6.165 -3.400 1.00 0.00 N ATOM 440 CA GLY A 33 -7.516 -6.159 -4.847 1.00 0.00 C ATOM 441 C GLY A 33 -6.490 -7.125 -5.400 1.00 0.00 C ATOM 442 O GLY A 33 -6.328 -7.234 -6.616 1.00 0.00 O ATOM 0 H GLY A 33 -8.382 -6.615 -3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.501 -6.417 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.288 -5.152 -5.197 1.00 0.00 H new ATOM 446 N ARG A 34 -5.785 -7.823 -4.515 1.00 0.00 N ATOM 447 CA ARG A 34 -4.771 -8.763 -4.949 1.00 0.00 C ATOM 448 C ARG A 34 -5.211 -10.207 -4.778 1.00 0.00 C ATOM 449 O ARG A 34 -5.632 -10.853 -5.741 1.00 0.00 O ATOM 450 CB ARG A 34 -3.463 -8.542 -4.192 1.00 0.00 C ATOM 451 CG ARG A 34 -2.823 -7.189 -4.441 1.00 0.00 C ATOM 452 CD ARG A 34 -1.308 -7.294 -4.391 1.00 0.00 C ATOM 453 NE ARG A 34 -0.805 -8.294 -5.331 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.734 -8.121 -6.654 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.184 -7.009 -7.210 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.233 -9.081 -7.421 1.00 0.00 N ATOM 0 H ARG A 34 -5.899 -7.753 -3.504 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.615 -8.579 -6.012 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.651 -8.652 -3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.757 -9.323 -4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.134 -6.807 -5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.168 -6.475 -3.693 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.868 -6.324 -4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.994 -7.554 -3.380 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.486 -9.185 -4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.589 -6.276 -6.628 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.126 -6.885 -8.221 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.097 -9.950 -7.000 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.178 -8.950 -8.431 1.00 0.00 H new ATOM 500 N LYS A 38 1.146 -11.519 -2.516 1.00 0.00 N ATOM 501 CA LYS A 38 1.904 -10.381 -2.024 1.00 0.00 C ATOM 502 C LYS A 38 1.015 -9.305 -1.433 1.00 0.00 C ATOM 503 O LYS A 38 0.058 -8.855 -2.063 1.00 0.00 O ATOM 504 CB LYS A 38 2.679 -9.754 -3.164 1.00 0.00 C ATOM 505 CG LYS A 38 3.280 -10.760 -4.123 1.00 0.00 C ATOM 506 CD LYS A 38 4.381 -11.583 -3.465 1.00 0.00 C ATOM 507 CE LYS A 38 5.491 -10.696 -2.917 1.00 0.00 C ATOM 508 NZ LYS A 38 6.592 -11.491 -2.317 1.00 0.00 N ATOM 0 HA LYS A 38 2.566 -10.759 -1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.017 -9.089 -3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.478 -9.137 -2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.498 -11.426 -4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.685 -10.238 -4.990 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.957 -12.178 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.797 -12.282 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.888 -10.074 -3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.079 -10.022 -2.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.327 -10.849 -1.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.219 -12.065 -1.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.003 -12.116 -3.040 1.00 0.00 H new ATOM 522 N MET A 39 1.370 -8.838 -0.250 1.00 0.00 N ATOM 523 CA MET A 39 0.641 -7.762 0.373 1.00 0.00 C ATOM 524 C MET A 39 1.293 -6.465 -0.071 1.00 0.00 C ATOM 525 O MET A 39 2.497 -6.429 -0.307 1.00 0.00 O ATOM 526 CB MET A 39 0.672 -7.871 1.894 1.00 0.00 C ATOM 527 CG MET A 39 0.179 -9.198 2.456 1.00 0.00 C ATOM 528 SD MET A 39 1.397 -10.520 2.304 1.00 0.00 S ATOM 529 CE MET A 39 0.623 -11.801 3.286 1.00 0.00 C ATOM 0 H MET A 39 2.158 -9.190 0.294 1.00 0.00 H new ATOM 0 HA MET A 39 -0.407 -7.802 0.074 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.695 -7.708 2.234 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.065 -7.069 2.313 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.080 -9.068 3.507 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.734 -9.490 1.937 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.256 -12.688 3.291 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.489 -11.445 4.308 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.348 -12.050 2.858 1.00 0.00 H new ATOM 539 N TRP A 40 0.515 -5.415 -0.217 1.00 0.00 N ATOM 540 CA TRP A 40 1.048 -4.143 -0.668 1.00 0.00 C ATOM 541 C TRP A 40 0.645 -2.999 0.257 1.00 0.00 C ATOM 542 O TRP A 40 0.113 -3.214 1.345 1.00 0.00 O ATOM 543 CB TRP A 40 0.559 -3.851 -2.089 1.00 0.00 C ATOM 544 CG TRP A 40 -0.934 -3.806 -2.185 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.809 -4.856 -2.111 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.727 -2.634 -2.317 1.00 0.00 C ATOM 547 NE1 TRP A 40 -3.095 -4.395 -2.210 1.00 0.00 N ATOM 548 CE2 TRP A 40 -3.072 -3.035 -2.332 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.429 -1.283 -2.427 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -4.110 -2.129 -2.452 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.459 -0.382 -2.545 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.785 -0.806 -2.554 1.00 0.00 C ATOM 0 H TRP A 40 -0.488 -5.414 -0.031 1.00 0.00 H new ATOM 0 HA TRP A 40 2.135 -4.216 -0.655 1.00 0.00 H new ATOM 0 HB2 TRP A 40 0.970 -2.898 -2.422 1.00 0.00 H new ATOM 0 HB3 TRP A 40 0.940 -4.616 -2.765 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.528 -5.892 -1.992 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.935 -4.974 -2.195 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.403 -0.945 -2.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -5.139 -2.455 -2.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.237 0.671 -2.632 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.574 -0.073 -2.644 1.00 0.00 H new ATOM 563 N CYS A 41 0.910 -1.787 -0.202 1.00 0.00 N ATOM 564 CA CYS A 41 0.605 -0.565 0.527 1.00 0.00 C ATOM 565 C CYS A 41 0.435 0.573 -0.473 1.00 0.00 C ATOM 566 O CYS A 41 1.158 0.635 -1.466 1.00 0.00 O ATOM 567 CB CYS A 41 1.748 -0.233 1.490 1.00 0.00 C ATOM 568 SG CYS A 41 3.357 -0.031 0.649 1.00 0.00 S ATOM 0 H CYS A 41 1.351 -1.621 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.312 -0.699 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.508 0.685 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.830 -1.026 2.234 1.00 0.00 H new ATOM 573 N ALA A 42 -0.502 1.474 -0.234 1.00 0.00 N ATOM 574 CA ALA A 42 -0.687 2.583 -1.155 1.00 0.00 C ATOM 575 C ALA A 42 0.399 3.606 -0.936 1.00 0.00 C ATOM 576 O ALA A 42 0.821 3.840 0.197 1.00 0.00 O ATOM 577 CB ALA A 42 -2.046 3.229 -1.004 1.00 0.00 C ATOM 0 H ALA A 42 -1.132 1.463 0.568 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.628 2.188 -2.169 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.138 4.052 -1.712 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.824 2.491 -1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.157 3.610 0.011 1.00 0.00 H new ATOM 583 N THR A 43 0.852 4.205 -2.010 1.00 0.00 N ATOM 584 CA THR A 43 1.896 5.195 -1.930 1.00 0.00 C ATOM 585 C THR A 43 1.295 6.590 -1.970 1.00 0.00 C ATOM 586 O THR A 43 2.002 7.595 -2.071 1.00 0.00 O ATOM 587 CB THR A 43 2.891 4.946 -3.054 1.00 0.00 C ATOM 588 OG1 THR A 43 2.267 5.037 -4.323 1.00 0.00 O ATOM 589 CG2 THR A 43 3.504 3.570 -2.946 1.00 0.00 C ATOM 0 H THR A 43 0.512 4.022 -2.954 1.00 0.00 H new ATOM 0 HA THR A 43 2.433 5.117 -0.985 1.00 0.00 H new ATOM 0 HB THR A 43 3.662 5.711 -2.958 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.930 4.874 -5.026 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.211 3.421 -3.763 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.026 3.478 -1.993 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.719 2.816 -3.004 1.00 0.00 H new ATOM 597 N THR A 44 -0.022 6.623 -1.850 1.00 0.00 N ATOM 598 CA THR A 44 -0.782 7.855 -1.829 1.00 0.00 C ATOM 599 C THR A 44 -1.828 7.766 -0.724 1.00 0.00 C ATOM 600 O THR A 44 -2.328 6.675 -0.436 1.00 0.00 O ATOM 601 CB THR A 44 -1.443 8.092 -3.190 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.149 6.936 -3.616 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.457 8.454 -4.281 1.00 0.00 C ATOM 0 H THR A 44 -0.596 5.785 -1.764 1.00 0.00 H new ATOM 0 HA THR A 44 -0.120 8.698 -1.630 1.00 0.00 H new ATOM 0 HB THR A 44 -2.118 8.934 -3.038 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.017 6.808 -4.579 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.992 8.608 -5.218 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.068 9.369 -4.008 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.264 7.645 -4.403 1.00 0.00 H new ATOM 611 N ALA A 45 -2.141 8.895 -0.092 1.00 0.00 N ATOM 612 CA ALA A 45 -3.119 8.916 0.992 1.00 0.00 C ATOM 613 C ALA A 45 -4.463 8.369 0.530 1.00 0.00 C ATOM 614 O ALA A 45 -5.048 7.502 1.181 1.00 0.00 O ATOM 615 CB ALA A 45 -3.264 10.320 1.553 1.00 0.00 C ATOM 0 H ALA A 45 -1.733 9.804 -0.311 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.756 8.267 1.789 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.997 10.316 2.360 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.302 10.659 1.938 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.597 10.994 0.764 1.00 0.00 H new ATOM 621 N ASN A 46 -4.941 8.843 -0.607 1.00 0.00 N ATOM 622 CA ASN A 46 -6.195 8.356 -1.145 1.00 0.00 C ATOM 623 C ASN A 46 -5.922 7.519 -2.378 1.00 0.00 C ATOM 624 O ASN A 46 -5.695 8.048 -3.466 1.00 0.00 O ATOM 625 CB ASN A 46 -7.148 9.505 -1.477 1.00 0.00 C ATOM 626 CG ASN A 46 -8.533 9.010 -1.813 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.793 8.555 -2.923 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.424 9.059 -0.835 1.00 0.00 N ATOM 0 H ASN A 46 -4.483 9.559 -1.171 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.681 7.741 -0.387 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.203 10.188 -0.629 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.752 10.073 -2.319 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.370 8.710 -0.989 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.164 9.446 0.072 1.00 0.00 H new ATOM 635 N TYR A 47 -5.929 6.206 -2.200 1.00 0.00 N ATOM 636 CA TYR A 47 -5.669 5.290 -3.301 1.00 0.00 C ATOM 637 C TYR A 47 -6.851 5.261 -4.264 1.00 0.00 C ATOM 638 O TYR A 47 -6.672 5.080 -5.462 1.00 0.00 O ATOM 639 CB TYR A 47 -5.406 3.884 -2.776 1.00 0.00 C ATOM 640 CG TYR A 47 -4.920 2.928 -3.836 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.819 2.211 -4.611 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.569 2.732 -4.058 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.382 1.332 -5.581 1.00 0.00 C ATOM 644 CE2 TYR A 47 -3.129 1.854 -5.024 1.00 0.00 C ATOM 645 CZ TYR A 47 -4.039 1.151 -5.778 1.00 0.00 C ATOM 646 OH TYR A 47 -3.606 0.273 -6.742 1.00 0.00 O ATOM 0 H TYR A 47 -6.112 5.752 -1.305 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.785 5.644 -3.832 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.666 3.935 -1.977 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.323 3.491 -2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.879 2.343 -4.453 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.848 3.275 -3.465 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.096 0.789 -6.182 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.070 1.718 -5.189 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.627 0.226 -6.726 1.00 0.00 H new ATOM 656 N ASP A 48 -8.056 5.433 -3.716 1.00 0.00 N ATOM 657 CA ASP A 48 -9.295 5.433 -4.500 1.00 0.00 C ATOM 658 C ASP A 48 -9.166 6.279 -5.764 1.00 0.00 C ATOM 659 O ASP A 48 -9.680 5.915 -6.825 1.00 0.00 O ATOM 660 CB ASP A 48 -10.450 5.977 -3.658 1.00 0.00 C ATOM 661 CG ASP A 48 -10.787 5.090 -2.482 1.00 0.00 C ATOM 662 OD1 ASP A 48 -11.168 3.926 -2.709 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.668 5.556 -1.332 1.00 0.00 O ATOM 0 H ASP A 48 -8.201 5.576 -2.717 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.493 4.401 -4.792 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.191 6.972 -3.295 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.332 6.087 -4.288 1.00 0.00 H new ATOM 668 N ASP A 49 -8.497 7.414 -5.633 1.00 0.00 N ATOM 669 CA ASP A 49 -8.309 8.331 -6.750 1.00 0.00 C ATOM 670 C ASP A 49 -6.968 8.141 -7.468 1.00 0.00 C ATOM 671 O ASP A 49 -6.929 7.973 -8.685 1.00 0.00 O ATOM 672 CB ASP A 49 -8.407 9.775 -6.265 1.00 0.00 C ATOM 673 CG ASP A 49 -9.829 10.231 -6.078 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.622 10.104 -7.032 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.154 10.738 -4.989 1.00 0.00 O ATOM 0 H ASP A 49 -8.072 7.725 -4.759 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.101 8.107 -7.465 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.871 9.874 -5.321 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.912 10.429 -6.983 1.00 0.00 H new ATOM 680 N ASP A 50 -5.870 8.224 -6.720 1.00 0.00 N ATOM 681 CA ASP A 50 -4.523 8.117 -7.302 1.00 0.00 C ATOM 682 C ASP A 50 -4.185 6.715 -7.816 1.00 0.00 C ATOM 683 O ASP A 50 -3.488 6.582 -8.824 1.00 0.00 O ATOM 684 CB ASP A 50 -3.474 8.550 -6.277 1.00 0.00 C ATOM 685 CG ASP A 50 -3.472 10.044 -6.047 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.204 10.789 -7.009 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.738 10.476 -4.907 1.00 0.00 O ATOM 0 H ASP A 50 -5.881 8.365 -5.710 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.513 8.780 -8.167 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.662 8.040 -5.332 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.487 8.237 -6.617 1.00 0.00 H new ATOM 692 N ARG A 51 -4.677 5.689 -7.131 1.00 0.00 N ATOM 693 CA ARG A 51 -4.441 4.292 -7.502 1.00 0.00 C ATOM 694 C ARG A 51 -2.971 3.964 -7.719 1.00 0.00 C ATOM 695 O ARG A 51 -2.621 3.159 -8.582 1.00 0.00 O ATOM 696 CB ARG A 51 -5.269 3.929 -8.718 1.00 0.00 C ATOM 697 CG ARG A 51 -6.742 4.028 -8.428 1.00 0.00 C ATOM 698 CD ARG A 51 -7.404 2.670 -8.391 1.00 0.00 C ATOM 699 NE ARG A 51 -7.133 1.887 -9.599 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.714 0.718 -9.874 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.701 0.271 -9.106 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.351 0.041 -10.957 1.00 0.00 N ATOM 0 H ARG A 51 -5.254 5.800 -6.298 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.757 3.682 -6.656 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.014 4.592 -9.545 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.026 2.915 -9.036 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.890 4.530 -7.472 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.221 4.644 -9.189 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.052 2.120 -7.518 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.481 2.796 -8.276 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.460 2.258 -10.270 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.014 0.821 -8.306 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.146 -0.623 -9.316 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.631 0.415 -11.575 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.792 -0.853 -11.171 1.00 0.00 H new ATOM 716 N LYS A 52 -2.112 4.544 -6.899 1.00 0.00 N ATOM 717 CA LYS A 52 -0.695 4.260 -6.981 1.00 0.00 C ATOM 718 C LYS A 52 -0.314 3.414 -5.793 1.00 0.00 C ATOM 719 O LYS A 52 -0.537 3.785 -4.641 1.00 0.00 O ATOM 720 CB LYS A 52 0.135 5.539 -7.075 1.00 0.00 C ATOM 721 CG LYS A 52 -0.079 6.266 -8.392 1.00 0.00 C ATOM 722 CD LYS A 52 0.816 7.489 -8.547 1.00 0.00 C ATOM 723 CE LYS A 52 2.259 7.089 -8.838 1.00 0.00 C ATOM 724 NZ LYS A 52 3.109 8.257 -9.174 1.00 0.00 N ATOM 0 H LYS A 52 -2.372 5.211 -6.173 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.481 3.708 -7.896 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.126 6.201 -6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.191 5.294 -6.965 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.109 5.578 -9.216 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.122 6.574 -8.466 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.441 8.116 -9.355 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.779 8.087 -7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.674 6.578 -7.970 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.277 6.379 -9.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.080 7.937 -9.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.730 8.731 -10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.114 8.924 -8.376 1.00 0.00 H new ATOM 738 N TRP A 53 0.162 2.227 -6.083 1.00 0.00 N ATOM 739 CA TRP A 53 0.472 1.271 -5.049 1.00 0.00 C ATOM 740 C TRP A 53 1.873 0.691 -5.163 1.00 0.00 C ATOM 741 O TRP A 53 2.602 0.933 -6.129 1.00 0.00 O ATOM 742 CB TRP A 53 -0.555 0.155 -5.140 1.00 0.00 C ATOM 743 CG TRP A 53 -0.487 -0.605 -6.419 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.785 -0.186 -7.683 1.00 0.00 C ATOM 745 CD2 TRP A 53 -0.067 -1.934 -6.523 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.559 -1.209 -8.573 1.00 0.00 N ATOM 747 CE2 TRP A 53 -0.121 -2.303 -7.873 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.347 -2.835 -5.575 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.238 -3.575 -8.299 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.704 -4.104 -5.981 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.647 -4.465 -7.340 1.00 0.00 C ATOM 0 H TRP A 53 0.344 1.899 -7.032 1.00 0.00 H new ATOM 0 HA TRP A 53 0.438 1.782 -4.087 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.408 -0.534 -4.308 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.553 0.579 -5.030 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -1.144 0.799 -7.944 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.694 -1.162 -9.583 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.392 -2.557 -4.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.197 -3.851 -9.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.030 -4.828 -5.249 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.932 -5.465 -7.634 1.00 0.00 H new ATOM 762 N GLY A 54 2.208 -0.093 -4.153 1.00 0.00 N ATOM 763 CA GLY A 54 3.484 -0.765 -4.068 1.00 0.00 C ATOM 764 C GLY A 54 3.422 -1.846 -3.017 1.00 0.00 C ATOM 765 O GLY A 54 2.787 -1.662 -1.989 1.00 0.00 O ATOM 0 H GLY A 54 1.592 -0.280 -3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.742 -1.198 -5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.267 -0.048 -3.820 1.00 0.00 H new ATOM 769 N PHE A 55 4.062 -2.970 -3.269 1.00 0.00 N ATOM 770 CA PHE A 55 4.072 -4.080 -2.338 1.00 0.00 C ATOM 771 C PHE A 55 4.659 -3.677 -0.988 1.00 0.00 C ATOM 772 O PHE A 55 5.471 -2.756 -0.891 1.00 0.00 O ATOM 773 CB PHE A 55 4.868 -5.251 -2.914 1.00 0.00 C ATOM 774 CG PHE A 55 4.156 -6.029 -3.992 1.00 0.00 C ATOM 775 CD1 PHE A 55 2.779 -6.140 -3.996 1.00 0.00 C ATOM 776 CD2 PHE A 55 4.876 -6.705 -4.968 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.135 -6.905 -4.951 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.236 -7.458 -5.928 1.00 0.00 C ATOM 779 CZ PHE A 55 2.864 -7.563 -5.916 1.00 0.00 C ATOM 0 H PHE A 55 4.590 -3.140 -4.125 1.00 0.00 H new ATOM 0 HA PHE A 55 3.037 -4.384 -2.183 1.00 0.00 H new ATOM 0 HB2 PHE A 55 5.806 -4.871 -3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.124 -5.932 -2.103 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.199 -5.624 -3.245 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.954 -6.640 -4.975 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.058 -6.987 -4.940 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.810 -7.965 -6.689 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.360 -8.160 -6.662 1.00 0.00 H new ATOM 789 N CYS A 56 4.241 -4.396 0.044 1.00 0.00 N ATOM 790 CA CYS A 56 4.707 -4.168 1.405 1.00 0.00 C ATOM 791 C CYS A 56 6.194 -4.525 1.472 1.00 0.00 C ATOM 792 O CYS A 56 6.660 -5.334 0.666 1.00 0.00 O ATOM 793 CB CYS A 56 3.876 -5.042 2.368 1.00 0.00 C ATOM 794 SG CYS A 56 3.833 -4.493 4.111 1.00 0.00 S ATOM 0 H CYS A 56 3.567 -5.157 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 56 4.584 -3.125 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.852 -5.086 1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.270 -6.058 2.337 1.00 0.00 H new