USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 371 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 43 THR OG1 : rot -15:sc= 0.179 USER MOD Set 1.2: A 46 THR OG1 : rot 180:sc= 0.264 USER MOD Set 2.1: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 35 SER OG : rot 79:sc= 1.13 USER MOD Set 3.1: A 18 MET CE :methyl -110:sc= -0.141 (180deg=-3.08!) USER MOD Set 3.2: A 39 LYS NZ :NH3+ 171:sc= -0.0878 (180deg=-0.346) USER MOD Set 4.1: A 13 GLN : amide:sc= -1.49! C(o=-1.5!,f=-6!) USER MOD Set 4.2: A 54 HIS : no HD1:sc= 0 X(o=-1.5,f=-1.5) USER MOD Single : A 22 SER OG : rot 82:sc= 0.856 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.202 F(o=-1.1,f=-0.2) USER MOD Single : A 28 SER OG : rot 165:sc= -0.314 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 32 THR OG1 : rot 77:sc= 1.31 USER MOD Single : A 34 CYS SG : rot -23:sc= 0.00831 USER MOD Single : A 42 CYS SG : rot 160:sc= 0.0529 USER MOD Single : A 53 GLN : amide:sc= -3.17! C(o=-3.2!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.998 -5.305 12.688 1.00 0.00 N ATOM 154 CA GLU A 10 10.091 -4.093 13.490 1.00 0.00 C ATOM 155 C GLU A 10 11.452 -4.007 14.174 1.00 0.00 C ATOM 156 O GLU A 10 12.007 -2.924 14.340 1.00 0.00 O ATOM 157 CB GLU A 10 8.982 -4.085 14.534 1.00 0.00 C ATOM 158 CG GLU A 10 7.590 -4.190 13.936 1.00 0.00 C ATOM 159 CD GLU A 10 6.532 -4.397 14.992 1.00 0.00 C ATOM 160 OE1 GLU A 10 6.128 -3.407 15.634 1.00 0.00 O ATOM 161 OE2 GLU A 10 6.111 -5.555 15.196 1.00 0.00 O ATOM 0 HA GLU A 10 9.979 -3.228 12.836 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.137 -4.915 15.224 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.050 -3.168 15.119 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.368 -3.283 13.374 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.562 -5.018 13.228 1.00 0.00 H new ATOM 168 N VAL A 11 11.994 -5.162 14.551 1.00 0.00 N ATOM 169 CA VAL A 11 13.303 -5.220 15.196 1.00 0.00 C ATOM 170 C VAL A 11 14.386 -4.771 14.220 1.00 0.00 C ATOM 171 O VAL A 11 15.298 -4.027 14.582 1.00 0.00 O ATOM 172 CB VAL A 11 13.624 -6.643 15.706 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.992 -6.689 16.374 1.00 0.00 C ATOM 174 CG2 VAL A 11 12.544 -7.128 16.661 1.00 0.00 C ATOM 0 H VAL A 11 11.548 -6.070 14.421 1.00 0.00 H new ATOM 0 HA VAL A 11 13.279 -4.549 16.055 1.00 0.00 H new ATOM 0 HB VAL A 11 13.647 -7.311 14.845 1.00 0.00 H new ATOM 0 HG11 VAL A 11 15.192 -7.702 16.724 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.758 -6.395 15.656 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.006 -6.003 17.221 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.789 -8.132 17.008 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.484 -6.453 17.515 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.584 -7.147 16.145 1.00 0.00 H new ATOM 184 N ARG A 12 14.255 -5.210 12.974 1.00 0.00 N ATOM 185 CA ARG A 12 15.164 -4.802 11.913 1.00 0.00 C ATOM 186 C ARG A 12 15.068 -3.296 11.693 1.00 0.00 C ATOM 187 O ARG A 12 16.080 -2.618 11.508 1.00 0.00 O ATOM 188 CB ARG A 12 14.829 -5.552 10.619 1.00 0.00 C ATOM 189 CG ARG A 12 15.596 -5.057 9.401 1.00 0.00 C ATOM 190 CD ARG A 12 15.286 -5.890 8.168 1.00 0.00 C ATOM 191 NE ARG A 12 13.861 -5.880 7.843 1.00 0.00 N ATOM 192 CZ ARG A 12 13.216 -6.919 7.310 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.884 -8.013 6.978 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.915 -6.849 7.070 1.00 0.00 N ATOM 0 H ARG A 12 13.522 -5.853 12.674 1.00 0.00 H new ATOM 0 HA ARG A 12 16.185 -5.048 12.205 1.00 0.00 H new ATOM 0 HB2 ARG A 12 15.038 -6.612 10.761 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.760 -5.461 10.424 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.342 -4.014 9.210 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.666 -5.092 9.605 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.854 -5.507 7.320 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.613 -6.917 8.333 1.00 0.00 H new ATOM 0 HE ARG A 12 13.330 -5.031 8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.891 -8.061 7.130 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.391 -8.808 6.570 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.400 -5.997 7.293 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.428 -7.647 6.662 1.00 0.00 H new ATOM 208 N GLN A 13 13.844 -2.780 11.737 1.00 0.00 N ATOM 209 CA GLN A 13 13.607 -1.360 11.529 1.00 0.00 C ATOM 210 C GLN A 13 14.222 -0.542 12.664 1.00 0.00 C ATOM 211 O GLN A 13 14.827 0.507 12.429 1.00 0.00 O ATOM 212 CB GLN A 13 12.107 -1.077 11.420 1.00 0.00 C ATOM 213 CG GLN A 13 11.793 0.268 10.790 1.00 0.00 C ATOM 214 CD GLN A 13 12.162 0.329 9.313 1.00 0.00 C ATOM 215 OE1 GLN A 13 13.086 -0.345 8.848 1.00 0.00 O ATOM 216 NE2 GLN A 13 11.445 1.149 8.565 1.00 0.00 N ATOM 0 H GLN A 13 13.001 -3.326 11.915 1.00 0.00 H new ATOM 0 HA GLN A 13 14.083 -1.066 10.594 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.638 -1.865 10.831 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.664 -1.116 12.415 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.729 0.477 10.903 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.331 1.050 11.327 1.00 0.00 H new ATOM 0 HE21 GLN A 13 10.689 1.691 8.983 1.00 0.00 H new ATOM 0 HE22 GLN A 13 11.648 1.240 7.570 1.00 0.00 H new ATOM 225 N ARG A 14 14.067 -1.027 13.897 1.00 0.00 N ATOM 226 CA ARG A 14 14.694 -0.394 15.054 1.00 0.00 C ATOM 227 C ARG A 14 16.200 -0.326 14.851 1.00 0.00 C ATOM 228 O ARG A 14 16.823 0.715 15.058 1.00 0.00 O ATOM 229 CB ARG A 14 14.416 -1.173 16.344 1.00 0.00 C ATOM 230 CG ARG A 14 12.952 -1.291 16.732 1.00 0.00 C ATOM 231 CD ARG A 14 12.815 -2.022 18.058 1.00 0.00 C ATOM 232 NE ARG A 14 11.437 -2.401 18.363 1.00 0.00 N ATOM 233 CZ ARG A 14 11.105 -3.272 19.318 1.00 0.00 C ATOM 234 NH1 ARG A 14 12.054 -3.817 20.072 1.00 0.00 N ATOM 235 NH2 ARG A 14 9.833 -3.593 19.521 1.00 0.00 N ATOM 0 H ARG A 14 13.513 -1.855 14.118 1.00 0.00 H new ATOM 0 HA ARG A 14 14.271 0.606 15.148 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.828 -2.176 16.238 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.953 -0.692 17.162 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.508 -0.299 16.808 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.405 -1.826 15.956 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.436 -2.917 18.038 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.196 -1.387 18.858 1.00 0.00 H new ATOM 0 HE ARG A 14 10.688 -1.977 17.816 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.032 -3.569 19.920 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.805 -4.483 20.803 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.103 -3.173 18.945 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.586 -4.259 20.253 1.00 0.00 H new ATOM 249 N ALA A 15 16.766 -1.455 14.433 1.00 0.00 N ATOM 250 CA ALA A 15 18.204 -1.586 14.234 1.00 0.00 C ATOM 251 C ALA A 15 18.737 -0.529 13.280 1.00 0.00 C ATOM 252 O ALA A 15 19.705 0.164 13.592 1.00 0.00 O ATOM 253 CB ALA A 15 18.538 -2.970 13.713 1.00 0.00 C ATOM 0 H ALA A 15 16.240 -2.303 14.223 1.00 0.00 H new ATOM 0 HA ALA A 15 18.685 -1.438 15.201 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.615 -3.054 13.569 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.209 -3.719 14.433 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.031 -3.133 12.762 1.00 0.00 H new ATOM 259 N VAL A 16 18.093 -0.404 12.126 1.00 0.00 N ATOM 260 CA VAL A 16 18.510 0.564 11.117 1.00 0.00 C ATOM 261 C VAL A 16 18.526 1.975 11.697 1.00 0.00 C ATOM 262 O VAL A 16 19.481 2.729 11.494 1.00 0.00 O ATOM 263 CB VAL A 16 17.586 0.528 9.879 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.028 1.553 8.843 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.561 -0.865 9.271 1.00 0.00 C ATOM 0 H VAL A 16 17.279 -0.961 11.865 1.00 0.00 H new ATOM 0 HA VAL A 16 19.518 0.289 10.805 1.00 0.00 H new ATOM 0 HB VAL A 16 16.577 0.783 10.202 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.363 1.509 7.981 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.991 2.551 9.280 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.048 1.334 8.526 1.00 0.00 H new ATOM 0 HG21 VAL A 16 16.905 -0.870 8.401 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.569 -1.148 8.968 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.191 -1.577 10.008 1.00 0.00 H new ATOM 275 N ARG A 17 17.483 2.314 12.444 1.00 0.00 N ATOM 276 CA ARG A 17 17.375 3.636 13.045 1.00 0.00 C ATOM 277 C ARG A 17 18.483 3.849 14.079 1.00 0.00 C ATOM 278 O ARG A 17 19.105 4.911 14.123 1.00 0.00 O ATOM 279 CB ARG A 17 16.013 3.826 13.714 1.00 0.00 C ATOM 280 CG ARG A 17 15.673 5.287 13.957 1.00 0.00 C ATOM 281 CD ARG A 17 14.780 5.465 15.173 1.00 0.00 C ATOM 282 NE ARG A 17 15.495 5.177 16.418 1.00 0.00 N ATOM 283 CZ ARG A 17 16.273 6.055 17.052 1.00 0.00 C ATOM 284 NH1 ARG A 17 16.437 7.280 16.560 1.00 0.00 N ATOM 285 NH2 ARG A 17 16.883 5.714 18.179 1.00 0.00 N ATOM 0 H ARG A 17 16.701 1.692 12.648 1.00 0.00 H new ATOM 0 HA ARG A 17 17.480 4.371 12.247 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.241 3.378 13.089 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.003 3.293 14.665 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.592 5.856 14.095 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.175 5.695 13.078 1.00 0.00 H new ATOM 0 HD2 ARG A 17 14.401 6.487 15.199 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.916 4.806 15.089 1.00 0.00 H new ATOM 0 HE ARG A 17 15.392 4.248 16.825 1.00 0.00 H new ATOM 0 HH11 ARG A 17 15.967 7.550 15.696 1.00 0.00 H new ATOM 0 HH12 ARG A 17 17.033 7.950 17.047 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.758 4.778 18.564 1.00 0.00 H new ATOM 0 HH22 ARG A 17 17.477 6.388 18.661 1.00 0.00 H new ATOM 299 N MET A 18 18.723 2.831 14.906 1.00 0.00 N ATOM 300 CA MET A 18 19.762 2.896 15.931 1.00 0.00 C ATOM 301 C MET A 18 21.132 3.088 15.293 1.00 0.00 C ATOM 302 O MET A 18 21.945 3.879 15.775 1.00 0.00 O ATOM 303 CB MET A 18 19.765 1.624 16.791 1.00 0.00 C ATOM 304 CG MET A 18 18.474 1.398 17.561 1.00 0.00 C ATOM 305 SD MET A 18 18.509 -0.115 18.543 1.00 0.00 S ATOM 306 CE MET A 18 16.818 -0.175 19.127 1.00 0.00 C ATOM 0 H MET A 18 18.210 1.950 14.885 1.00 0.00 H new ATOM 0 HA MET A 18 19.545 3.750 16.572 1.00 0.00 H new ATOM 0 HB2 MET A 18 19.949 0.763 16.148 1.00 0.00 H new ATOM 0 HB3 MET A 18 20.593 1.677 17.497 1.00 0.00 H new ATOM 0 HG2 MET A 18 18.293 2.249 18.218 1.00 0.00 H new ATOM 0 HG3 MET A 18 17.640 1.353 16.860 1.00 0.00 H new ATOM 0 HE1 MET A 18 16.796 0.027 20.198 1.00 0.00 H new ATOM 0 HE2 MET A 18 16.226 0.576 18.604 1.00 0.00 H new ATOM 0 HE3 MET A 18 16.402 -1.164 18.935 1.00 0.00 H new ATOM 316 N VAL A 19 21.381 2.365 14.201 1.00 0.00 N ATOM 317 CA VAL A 19 22.632 2.496 13.468 1.00 0.00 C ATOM 318 C VAL A 19 22.808 3.923 12.962 1.00 0.00 C ATOM 319 O VAL A 19 23.866 4.516 13.126 1.00 0.00 O ATOM 320 CB VAL A 19 22.710 1.510 12.275 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.963 1.753 11.447 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.674 0.070 12.763 1.00 0.00 C ATOM 0 H VAL A 19 20.731 1.684 13.808 1.00 0.00 H new ATOM 0 HA VAL A 19 23.436 2.252 14.162 1.00 0.00 H new ATOM 0 HB VAL A 19 21.841 1.685 11.641 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.993 1.048 10.617 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.950 2.771 11.058 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.845 1.615 12.072 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.730 -0.605 11.909 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.521 -0.111 13.425 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.745 -0.107 13.305 1.00 0.00 H new ATOM 332 N LEU A 20 21.760 4.480 12.376 1.00 0.00 N ATOM 333 CA LEU A 20 21.815 5.841 11.847 1.00 0.00 C ATOM 334 C LEU A 20 22.078 6.855 12.959 1.00 0.00 C ATOM 335 O LEU A 20 22.966 7.706 12.841 1.00 0.00 O ATOM 336 CB LEU A 20 20.512 6.185 11.124 1.00 0.00 C ATOM 337 CG LEU A 20 20.165 5.284 9.935 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.860 5.730 9.291 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.296 5.287 8.919 1.00 0.00 C ATOM 0 H LEU A 20 20.861 4.015 12.253 1.00 0.00 H new ATOM 0 HA LEU A 20 22.641 5.890 11.137 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.694 6.140 11.843 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.572 7.215 10.773 1.00 0.00 H new ATOM 0 HG LEU A 20 20.035 4.265 10.299 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.629 5.079 8.448 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.055 5.674 10.024 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.960 6.757 8.939 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.034 4.642 8.080 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.459 6.303 8.558 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.208 4.918 9.389 1.00 0.00 H new ATOM 351 N GLU A 21 21.320 6.743 14.040 1.00 0.00 N ATOM 352 CA GLU A 21 21.434 7.670 15.160 1.00 0.00 C ATOM 353 C GLU A 21 22.823 7.600 15.784 1.00 0.00 C ATOM 354 O GLU A 21 23.442 8.628 16.060 1.00 0.00 O ATOM 355 CB GLU A 21 20.359 7.352 16.198 1.00 0.00 C ATOM 356 CG GLU A 21 20.312 8.322 17.365 1.00 0.00 C ATOM 357 CD GLU A 21 19.043 8.170 18.170 1.00 0.00 C ATOM 358 OE1 GLU A 21 18.996 7.308 19.069 1.00 0.00 O ATOM 359 OE2 GLU A 21 18.067 8.895 17.880 1.00 0.00 O ATOM 0 H GLU A 21 20.616 6.016 14.167 1.00 0.00 H new ATOM 0 HA GLU A 21 21.286 8.686 14.794 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.386 7.346 15.706 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.528 6.346 16.583 1.00 0.00 H new ATOM 0 HG2 GLU A 21 21.174 8.156 18.011 1.00 0.00 H new ATOM 0 HG3 GLU A 21 20.386 9.343 16.992 1.00 0.00 H new ATOM 366 N SER A 22 23.317 6.384 15.976 1.00 0.00 N ATOM 367 CA SER A 22 24.638 6.182 16.556 1.00 0.00 C ATOM 368 C SER A 22 25.737 6.533 15.549 1.00 0.00 C ATOM 369 O SER A 22 26.850 6.890 15.933 1.00 0.00 O ATOM 370 CB SER A 22 24.786 4.738 17.030 1.00 0.00 C ATOM 371 OG SER A 22 23.721 4.372 17.893 1.00 0.00 O ATOM 0 H SER A 22 22.823 5.523 15.739 1.00 0.00 H new ATOM 0 HA SER A 22 24.744 6.847 17.413 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.807 4.070 16.169 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.737 4.618 17.549 1.00 0.00 H new ATOM 0 HG SER A 22 22.937 4.126 17.359 1.00 0.00 H new ATOM 377 N GLN A 23 25.413 6.449 14.261 1.00 0.00 N ATOM 378 CA GLN A 23 26.347 6.820 13.202 1.00 0.00 C ATOM 379 C GLN A 23 26.653 8.312 13.276 1.00 0.00 C ATOM 380 O GLN A 23 27.739 8.758 12.904 1.00 0.00 O ATOM 381 CB GLN A 23 25.759 6.470 11.832 1.00 0.00 C ATOM 382 CG GLN A 23 26.704 6.721 10.672 1.00 0.00 C ATOM 383 CD GLN A 23 26.068 6.439 9.323 1.00 0.00 C ATOM 384 OE1 GLN A 23 24.768 6.675 9.209 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 26.742 6.026 8.384 1.00 0.00 N flip ATOM 0 H GLN A 23 24.506 6.126 13.925 1.00 0.00 H new ATOM 0 HA GLN A 23 27.273 6.262 13.338 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.469 5.419 11.830 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.850 7.052 11.679 1.00 0.00 H new ATOM 0 HG2 GLN A 23 27.040 7.758 10.701 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.589 6.096 10.789 1.00 0.00 H new ATOM 0 HE21 GLN A 23 27.740 5.856 8.509 1.00 0.00 H new ATOM 0 HE22 GLN A 23 26.304 5.853 7.479 1.00 0.00 H new ATOM 394 N GLY A 24 25.677 9.076 13.753 1.00 0.00 N ATOM 395 CA GLY A 24 25.881 10.497 13.969 1.00 0.00 C ATOM 396 C GLY A 24 26.684 10.778 15.231 1.00 0.00 C ATOM 397 O GLY A 24 27.075 11.917 15.487 1.00 0.00 O ATOM 0 H GLY A 24 24.746 8.736 13.995 1.00 0.00 H new ATOM 0 HA2 GLY A 24 26.398 10.923 13.109 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.914 10.995 14.038 1.00 0.00 H new ATOM 401 N GLU A 25 26.924 9.738 16.023 1.00 0.00 N ATOM 402 CA GLU A 25 27.716 9.862 17.243 1.00 0.00 C ATOM 403 C GLU A 25 29.147 9.389 17.003 1.00 0.00 C ATOM 404 O GLU A 25 30.107 10.122 17.251 1.00 0.00 O ATOM 405 CB GLU A 25 27.095 9.037 18.375 1.00 0.00 C ATOM 406 CG GLU A 25 25.708 9.489 18.792 1.00 0.00 C ATOM 407 CD GLU A 25 25.135 8.624 19.896 1.00 0.00 C ATOM 408 OE1 GLU A 25 25.635 8.703 21.041 1.00 0.00 O ATOM 409 OE2 GLU A 25 24.184 7.863 19.631 1.00 0.00 O ATOM 0 H GLU A 25 26.580 8.795 15.841 1.00 0.00 H new ATOM 0 HA GLU A 25 27.727 10.914 17.529 1.00 0.00 H new ATOM 0 HB2 GLU A 25 27.045 7.994 18.063 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.754 9.079 19.242 1.00 0.00 H new ATOM 0 HG2 GLU A 25 25.751 10.525 19.129 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.043 9.462 17.929 1.00 0.00 H new ATOM 416 N TYR A 26 29.277 8.161 16.521 1.00 0.00 N ATOM 417 CA TYR A 26 30.582 7.548 16.304 1.00 0.00 C ATOM 418 C TYR A 26 31.287 8.141 15.089 1.00 0.00 C ATOM 419 O TYR A 26 30.668 8.793 14.248 1.00 0.00 O ATOM 420 CB TYR A 26 30.432 6.035 16.125 1.00 0.00 C ATOM 421 CG TYR A 26 30.003 5.303 17.378 1.00 0.00 C ATOM 422 CD1 TYR A 26 28.662 5.190 17.722 1.00 0.00 C ATOM 423 CD2 TYR A 26 30.945 4.716 18.210 1.00 0.00 C ATOM 424 CE1 TYR A 26 28.274 4.514 18.861 1.00 0.00 C ATOM 425 CE2 TYR A 26 30.565 4.038 19.350 1.00 0.00 C ATOM 426 CZ TYR A 26 29.230 3.941 19.671 1.00 0.00 C ATOM 427 OH TYR A 26 28.848 3.264 20.807 1.00 0.00 O ATOM 0 H TYR A 26 28.488 7.565 16.271 1.00 0.00 H new ATOM 0 HA TYR A 26 31.192 7.754 17.183 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.703 5.844 15.338 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.383 5.624 15.785 1.00 0.00 H new ATOM 0 HD1 TYR A 26 27.911 5.638 17.088 1.00 0.00 H new ATOM 0 HD2 TYR A 26 31.993 4.791 17.961 1.00 0.00 H new ATOM 0 HE1 TYR A 26 27.227 4.435 19.116 1.00 0.00 H new ATOM 0 HE2 TYR A 26 31.311 3.586 19.987 1.00 0.00 H new ATOM 0 HH TYR A 26 29.643 2.920 21.265 1.00 0.00 H new ATOM 437 N ASP A 27 32.590 7.913 15.011 1.00 0.00 N ATOM 438 CA ASP A 27 33.378 8.356 13.869 1.00 0.00 C ATOM 439 C ASP A 27 33.348 7.297 12.779 1.00 0.00 C ATOM 440 O ASP A 27 33.821 7.518 11.664 1.00 0.00 O ATOM 441 CB ASP A 27 34.829 8.619 14.285 1.00 0.00 C ATOM 442 CG ASP A 27 35.582 7.339 14.595 1.00 0.00 C ATOM 443 OD1 ASP A 27 35.324 6.735 15.657 1.00 0.00 O ATOM 444 OD2 ASP A 27 36.431 6.927 13.774 1.00 0.00 O ATOM 0 H ASP A 27 33.126 7.422 15.727 1.00 0.00 H new ATOM 0 HA ASP A 27 32.946 9.283 13.491 1.00 0.00 H new ATOM 0 HB2 ASP A 27 35.342 9.155 13.486 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.841 9.266 15.162 1.00 0.00 H new ATOM 449 N SER A 28 32.786 6.147 13.111 1.00 0.00 N ATOM 450 CA SER A 28 32.747 5.031 12.193 1.00 0.00 C ATOM 451 C SER A 28 31.395 4.334 12.239 1.00 0.00 C ATOM 452 O SER A 28 30.871 4.037 13.317 1.00 0.00 O ATOM 453 CB SER A 28 33.858 4.037 12.537 1.00 0.00 C ATOM 454 OG SER A 28 33.841 2.926 11.662 1.00 0.00 O ATOM 0 H SER A 28 32.350 5.966 14.015 1.00 0.00 H new ATOM 0 HA SER A 28 32.900 5.412 11.183 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.826 4.535 12.478 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.738 3.695 13.565 1.00 0.00 H new ATOM 0 HG SER A 28 34.686 2.435 11.740 1.00 0.00 H new ATOM 460 N GLN A 29 30.839 4.075 11.066 1.00 0.00 N ATOM 461 CA GLN A 29 29.610 3.311 10.943 1.00 0.00 C ATOM 462 C GLN A 29 29.892 1.853 11.288 1.00 0.00 C ATOM 463 O GLN A 29 29.022 1.123 11.767 1.00 0.00 O ATOM 464 CB GLN A 29 29.080 3.416 9.514 1.00 0.00 C ATOM 465 CG GLN A 29 27.727 2.757 9.303 1.00 0.00 C ATOM 466 CD GLN A 29 27.345 2.687 7.839 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.757 3.522 7.033 1.00 0.00 O ATOM 468 NE2 GLN A 29 26.553 1.687 7.480 1.00 0.00 N ATOM 0 H GLN A 29 31.226 4.388 10.176 1.00 0.00 H new ATOM 0 HA GLN A 29 28.860 3.707 11.627 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.005 4.469 9.242 1.00 0.00 H new ATOM 0 HB3 GLN A 29 29.803 2.962 8.836 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.747 1.750 9.720 1.00 0.00 H new ATOM 0 HG3 GLN A 29 26.965 3.313 9.849 1.00 0.00 H new ATOM 0 HE21 GLN A 29 26.232 1.015 8.177 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.264 1.589 6.507 1.00 0.00 H new ATOM 477 N TRP A 30 31.135 1.457 11.053 1.00 0.00 N ATOM 478 CA TRP A 30 31.596 0.108 11.340 1.00 0.00 C ATOM 479 C TRP A 30 31.548 -0.131 12.844 1.00 0.00 C ATOM 480 O TRP A 30 30.962 -1.108 13.319 1.00 0.00 O ATOM 481 CB TRP A 30 33.031 -0.080 10.827 1.00 0.00 C ATOM 482 CG TRP A 30 33.215 0.216 9.360 1.00 0.00 C ATOM 483 CD1 TRP A 30 32.701 1.269 8.656 1.00 0.00 C ATOM 484 CD2 TRP A 30 34.003 -0.533 8.430 1.00 0.00 C ATOM 485 NE1 TRP A 30 33.100 1.208 7.346 1.00 0.00 N ATOM 486 CE2 TRP A 30 33.906 0.111 7.181 1.00 0.00 C ATOM 487 CE3 TRP A 30 34.781 -1.689 8.532 1.00 0.00 C ATOM 488 CZ2 TRP A 30 34.560 -0.362 6.045 1.00 0.00 C ATOM 489 CZ3 TRP A 30 35.425 -2.159 7.405 1.00 0.00 C ATOM 490 CH2 TRP A 30 35.313 -1.497 6.176 1.00 0.00 C ATOM 0 H TRP A 30 31.853 2.064 10.657 1.00 0.00 H new ATOM 0 HA TRP A 30 30.948 -0.609 10.836 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.696 0.565 11.401 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.340 -1.107 11.019 1.00 0.00 H new ATOM 0 HD1 TRP A 30 32.070 2.040 9.073 1.00 0.00 H new ATOM 0 HE1 TRP A 30 32.840 1.870 6.614 1.00 0.00 H new ATOM 0 HE3 TRP A 30 34.877 -2.206 9.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 34.476 0.148 5.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 36.026 -3.054 7.472 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.831 -1.890 5.314 1.00 0.00 H new ATOM 501 N ALA A 31 32.146 0.795 13.588 1.00 0.00 N ATOM 502 CA ALA A 31 32.137 0.739 15.043 1.00 0.00 C ATOM 503 C ALA A 31 30.719 0.874 15.578 1.00 0.00 C ATOM 504 O ALA A 31 30.391 0.343 16.640 1.00 0.00 O ATOM 505 CB ALA A 31 33.031 1.828 15.617 1.00 0.00 C ATOM 0 H ALA A 31 32.645 1.597 13.203 1.00 0.00 H new ATOM 0 HA ALA A 31 32.526 -0.231 15.354 1.00 0.00 H new ATOM 0 HB1 ALA A 31 33.015 1.775 16.706 1.00 0.00 H new ATOM 0 HB2 ALA A 31 34.052 1.686 15.261 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.667 2.804 15.296 1.00 0.00 H new ATOM 511 N THR A 32 29.884 1.578 14.830 1.00 0.00 N ATOM 512 CA THR A 32 28.484 1.721 15.177 1.00 0.00 C ATOM 513 C THR A 32 27.793 0.358 15.171 1.00 0.00 C ATOM 514 O THR A 32 27.214 -0.056 16.172 1.00 0.00 O ATOM 515 CB THR A 32 27.768 2.678 14.204 1.00 0.00 C ATOM 516 OG1 THR A 32 28.350 3.987 14.284 1.00 0.00 O ATOM 517 CG2 THR A 32 26.286 2.758 14.514 1.00 0.00 C ATOM 0 H THR A 32 30.157 2.061 13.974 1.00 0.00 H new ATOM 0 HA THR A 32 28.428 2.145 16.180 1.00 0.00 H new ATOM 0 HB THR A 32 27.890 2.288 13.193 1.00 0.00 H new ATOM 0 HG1 THR A 32 29.201 3.997 13.799 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.804 3.440 13.813 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.841 1.767 14.421 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.146 3.125 15.531 1.00 0.00 H new ATOM 525 N ILE A 33 27.894 -0.351 14.048 1.00 0.00 N ATOM 526 CA ILE A 33 27.287 -1.673 13.909 1.00 0.00 C ATOM 527 C ILE A 33 27.792 -2.620 14.996 1.00 0.00 C ATOM 528 O ILE A 33 27.020 -3.381 15.584 1.00 0.00 O ATOM 529 CB ILE A 33 27.578 -2.270 12.513 1.00 0.00 C ATOM 530 CG1 ILE A 33 26.867 -1.449 11.432 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.155 -3.729 12.446 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.081 -1.971 10.029 1.00 0.00 C ATOM 0 H ILE A 33 28.393 -0.030 13.218 1.00 0.00 H new ATOM 0 HA ILE A 33 26.209 -1.556 14.020 1.00 0.00 H new ATOM 0 HB ILE A 33 28.653 -2.227 12.336 1.00 0.00 H new ATOM 0 HG12 ILE A 33 25.798 -1.434 11.645 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.217 -0.418 11.483 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.370 -4.125 11.454 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.705 -4.302 13.193 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.086 -3.807 12.644 1.00 0.00 H new ATOM 0 HD11 ILE A 33 26.547 -1.338 9.320 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.146 -1.960 9.795 1.00 0.00 H new ATOM 0 HD13 ILE A 33 26.705 -2.992 9.959 1.00 0.00 H new ATOM 544 N CYS A 34 29.084 -2.535 15.279 1.00 0.00 N ATOM 545 CA CYS A 34 29.714 -3.360 16.301 1.00 0.00 C ATOM 546 C CYS A 34 29.097 -3.095 17.675 1.00 0.00 C ATOM 547 O CYS A 34 29.062 -3.978 18.534 1.00 0.00 O ATOM 548 CB CYS A 34 31.219 -3.075 16.332 1.00 0.00 C ATOM 549 SG CYS A 34 32.155 -4.062 17.522 1.00 0.00 S ATOM 0 H CYS A 34 29.724 -1.895 14.809 1.00 0.00 H new ATOM 0 HA CYS A 34 29.548 -4.409 16.055 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.628 -3.249 15.337 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.370 -2.020 16.559 1.00 0.00 H new ATOM 0 HG CYS A 34 31.360 -4.476 18.463 1.00 0.00 H new ATOM 555 N SER A 35 28.590 -1.885 17.869 1.00 0.00 N ATOM 556 CA SER A 35 28.039 -1.486 19.157 1.00 0.00 C ATOM 557 C SER A 35 26.522 -1.681 19.206 1.00 0.00 C ATOM 558 O SER A 35 25.929 -1.707 20.284 1.00 0.00 O ATOM 559 CB SER A 35 28.392 -0.028 19.443 1.00 0.00 C ATOM 560 OG SER A 35 29.796 0.177 19.355 1.00 0.00 O ATOM 0 H SER A 35 28.549 -1.162 17.150 1.00 0.00 H new ATOM 0 HA SER A 35 28.479 -2.124 19.923 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.880 0.621 18.733 1.00 0.00 H new ATOM 0 HB3 SER A 35 28.041 0.248 20.437 1.00 0.00 H new ATOM 0 HG SER A 35 30.059 0.241 18.413 1.00 0.00 H new ATOM 566 N ILE A 36 25.898 -1.819 18.043 1.00 0.00 N ATOM 567 CA ILE A 36 24.455 -2.024 17.970 1.00 0.00 C ATOM 568 C ILE A 36 24.112 -3.500 18.166 1.00 0.00 C ATOM 569 O ILE A 36 23.011 -3.849 18.601 1.00 0.00 O ATOM 570 CB ILE A 36 23.884 -1.522 16.623 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.185 -0.034 16.444 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.384 -1.768 16.530 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.571 0.850 17.512 1.00 0.00 C ATOM 0 H ILE A 36 26.367 -1.793 17.138 1.00 0.00 H new ATOM 0 HA ILE A 36 23.998 -1.444 18.772 1.00 0.00 H new ATOM 0 HB ILE A 36 24.367 -2.084 15.824 1.00 0.00 H new ATOM 0 HG12 ILE A 36 25.265 0.111 16.444 1.00 0.00 H new ATOM 0 HG13 ILE A 36 23.820 0.286 15.468 1.00 0.00 H new ATOM 0 HG21 ILE A 36 22.014 -1.404 15.572 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.185 -2.836 16.614 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.878 -1.240 17.338 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.829 1.891 17.316 1.00 0.00 H new ATOM 0 HD12 ILE A 36 22.487 0.737 17.499 1.00 0.00 H new ATOM 0 HD13 ILE A 36 23.955 0.559 18.490 1.00 0.00 H new ATOM 585 N ALA A 37 25.078 -4.362 17.869 1.00 0.00 N ATOM 586 CA ALA A 37 24.911 -5.799 18.047 1.00 0.00 C ATOM 587 C ALA A 37 24.485 -6.150 19.485 1.00 0.00 C ATOM 588 O ALA A 37 23.462 -6.814 19.677 1.00 0.00 O ATOM 589 CB ALA A 37 26.189 -6.535 17.644 1.00 0.00 C ATOM 0 H ALA A 37 25.989 -4.088 17.502 1.00 0.00 H new ATOM 0 HA ALA A 37 24.105 -6.130 17.392 1.00 0.00 H new ATOM 0 HB1 ALA A 37 26.050 -7.607 17.782 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.412 -6.330 16.597 1.00 0.00 H new ATOM 0 HB3 ALA A 37 27.017 -6.193 18.265 1.00 0.00 H new ATOM 595 N PRO A 38 25.222 -5.687 20.526 1.00 0.00 N ATOM 596 CA PRO A 38 24.875 -5.971 21.920 1.00 0.00 C ATOM 597 C PRO A 38 23.801 -5.025 22.452 1.00 0.00 C ATOM 598 O PRO A 38 23.500 -5.010 23.646 1.00 0.00 O ATOM 599 CB PRO A 38 26.198 -5.764 22.680 1.00 0.00 C ATOM 600 CG PRO A 38 27.211 -5.352 21.656 1.00 0.00 C ATOM 601 CD PRO A 38 26.443 -4.875 20.460 1.00 0.00 C ATOM 0 HA PRO A 38 24.460 -6.972 22.036 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.089 -4.999 23.449 1.00 0.00 H new ATOM 0 HB3 PRO A 38 26.505 -6.681 23.184 1.00 0.00 H new ATOM 0 HG2 PRO A 38 27.854 -4.562 22.044 1.00 0.00 H new ATOM 0 HG3 PRO A 38 27.858 -6.189 21.392 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.225 -3.808 20.516 1.00 0.00 H new ATOM 0 HD3 PRO A 38 26.991 -5.040 19.533 1.00 0.00 H new ATOM 609 N LYS A 39 23.237 -4.225 21.558 1.00 0.00 N ATOM 610 CA LYS A 39 22.173 -3.296 21.912 1.00 0.00 C ATOM 611 C LYS A 39 20.812 -3.966 21.748 1.00 0.00 C ATOM 612 O LYS A 39 19.851 -3.637 22.444 1.00 0.00 O ATOM 613 CB LYS A 39 22.270 -2.038 21.036 1.00 0.00 C ATOM 614 CG LYS A 39 21.115 -1.061 21.192 1.00 0.00 C ATOM 615 CD LYS A 39 21.026 -0.499 22.602 1.00 0.00 C ATOM 616 CE LYS A 39 19.881 0.496 22.725 1.00 0.00 C ATOM 617 NZ LYS A 39 18.577 -0.115 22.352 1.00 0.00 N ATOM 0 H LYS A 39 23.502 -4.201 20.573 1.00 0.00 H new ATOM 0 HA LYS A 39 22.284 -3.003 22.956 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.200 -1.520 21.271 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.330 -2.344 19.991 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.236 -0.242 20.483 1.00 0.00 H new ATOM 0 HG3 LYS A 39 20.180 -1.563 20.943 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.882 -1.313 23.313 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.965 -0.011 22.862 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.829 0.866 23.749 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.076 1.356 22.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.806 0.540 22.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.563 -0.307 21.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.449 -1.006 22.873 1.00 0.00 H new ATOM 631 N ILE A 40 20.744 -4.913 20.822 1.00 0.00 N ATOM 632 CA ILE A 40 19.513 -5.645 20.569 1.00 0.00 C ATOM 633 C ILE A 40 19.653 -7.095 21.023 1.00 0.00 C ATOM 634 O ILE A 40 18.744 -7.657 21.635 1.00 0.00 O ATOM 635 CB ILE A 40 19.142 -5.613 19.068 1.00 0.00 C ATOM 636 CG1 ILE A 40 18.995 -4.166 18.591 1.00 0.00 C ATOM 637 CG2 ILE A 40 17.856 -6.393 18.814 1.00 0.00 C ATOM 638 CD1 ILE A 40 18.721 -4.041 17.110 1.00 0.00 C ATOM 0 H ILE A 40 21.529 -5.192 20.233 1.00 0.00 H new ATOM 0 HA ILE A 40 18.719 -5.160 21.137 1.00 0.00 H new ATOM 0 HB ILE A 40 19.944 -6.087 18.503 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.184 -3.691 19.143 1.00 0.00 H new ATOM 0 HG13 ILE A 40 19.907 -3.619 18.831 1.00 0.00 H new ATOM 0 HG21 ILE A 40 17.613 -6.358 17.752 1.00 0.00 H new ATOM 0 HG22 ILE A 40 17.993 -7.430 19.121 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.042 -5.949 19.387 1.00 0.00 H new ATOM 0 HD11 ILE A 40 18.629 -2.988 16.845 1.00 0.00 H new ATOM 0 HD12 ILE A 40 19.543 -4.486 16.549 1.00 0.00 H new ATOM 0 HD13 ILE A 40 17.793 -4.559 16.867 1.00 0.00 H new ATOM 650 N GLY A 41 20.809 -7.684 20.747 1.00 0.00 N ATOM 651 CA GLY A 41 21.019 -9.085 21.055 1.00 0.00 C ATOM 652 C GLY A 41 21.289 -9.892 19.804 1.00 0.00 C ATOM 653 O GLY A 41 20.872 -11.047 19.690 1.00 0.00 O ATOM 0 H GLY A 41 21.606 -7.216 20.315 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.859 -9.186 21.743 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.141 -9.483 21.564 1.00 0.00 H new ATOM 657 N CYS A 42 21.984 -9.276 18.863 1.00 0.00 N ATOM 658 CA CYS A 42 22.297 -9.913 17.598 1.00 0.00 C ATOM 659 C CYS A 42 23.788 -9.780 17.320 1.00 0.00 C ATOM 660 O CYS A 42 24.501 -9.122 18.076 1.00 0.00 O ATOM 661 CB CYS A 42 21.484 -9.272 16.467 1.00 0.00 C ATOM 662 SG CYS A 42 19.691 -9.341 16.716 1.00 0.00 S ATOM 0 H CYS A 42 22.345 -8.326 18.954 1.00 0.00 H new ATOM 0 HA CYS A 42 22.036 -10.970 17.652 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.786 -8.230 16.362 1.00 0.00 H new ATOM 0 HB3 CYS A 42 21.730 -9.771 15.529 1.00 0.00 H new ATOM 0 HG CYS A 42 19.115 -8.441 15.976 1.00 0.00 H new ATOM 668 N THR A 43 24.257 -10.406 16.258 1.00 0.00 N ATOM 669 CA THR A 43 25.657 -10.310 15.886 1.00 0.00 C ATOM 670 C THR A 43 25.868 -9.157 14.910 1.00 0.00 C ATOM 671 O THR A 43 24.927 -8.732 14.233 1.00 0.00 O ATOM 672 CB THR A 43 26.151 -11.620 15.244 1.00 0.00 C ATOM 673 OG1 THR A 43 25.422 -11.883 14.041 1.00 0.00 O ATOM 674 CG2 THR A 43 25.984 -12.790 16.198 1.00 0.00 C ATOM 0 H THR A 43 23.691 -10.986 15.638 1.00 0.00 H new ATOM 0 HA THR A 43 26.231 -10.128 16.795 1.00 0.00 H new ATOM 0 HB THR A 43 27.210 -11.503 15.014 1.00 0.00 H new ATOM 0 HG1 THR A 43 24.623 -11.316 14.012 1.00 0.00 H new ATOM 0 HG21 THR A 43 26.340 -13.703 15.720 1.00 0.00 H new ATOM 0 HG22 THR A 43 26.561 -12.606 17.104 1.00 0.00 H new ATOM 0 HG23 THR A 43 24.931 -12.902 16.455 1.00 0.00 H new ATOM 682 N PRO A 44 27.102 -8.629 14.816 1.00 0.00 N ATOM 683 CA PRO A 44 27.429 -7.546 13.884 1.00 0.00 C ATOM 684 C PRO A 44 27.130 -7.929 12.436 1.00 0.00 C ATOM 685 O PRO A 44 26.896 -7.065 11.589 1.00 0.00 O ATOM 686 CB PRO A 44 28.933 -7.324 14.082 1.00 0.00 C ATOM 687 CG PRO A 44 29.424 -8.541 14.795 1.00 0.00 C ATOM 688 CD PRO A 44 28.271 -9.028 15.619 1.00 0.00 C ATOM 0 HA PRO A 44 26.835 -6.653 14.078 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.441 -7.198 13.126 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.124 -6.423 14.666 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.748 -9.304 14.087 1.00 0.00 H new ATOM 0 HG3 PRO A 44 30.282 -8.305 15.425 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.309 -10.107 15.769 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.258 -8.569 16.607 1.00 0.00 H new ATOM 696 N GLU A 45 27.129 -9.231 12.167 1.00 0.00 N ATOM 697 CA GLU A 45 26.806 -9.750 10.844 1.00 0.00 C ATOM 698 C GLU A 45 25.358 -9.430 10.490 1.00 0.00 C ATOM 699 O GLU A 45 25.060 -8.982 9.381 1.00 0.00 O ATOM 700 CB GLU A 45 27.012 -11.266 10.800 1.00 0.00 C ATOM 701 CG GLU A 45 28.412 -11.718 11.178 1.00 0.00 C ATOM 702 CD GLU A 45 28.564 -13.224 11.103 1.00 0.00 C ATOM 703 OE1 GLU A 45 28.283 -13.907 12.110 1.00 0.00 O ATOM 704 OE2 GLU A 45 28.951 -13.735 10.031 1.00 0.00 O ATOM 0 H GLU A 45 27.350 -9.951 12.855 1.00 0.00 H new ATOM 0 HA GLU A 45 27.469 -9.276 10.121 1.00 0.00 H new ATOM 0 HB2 GLU A 45 26.296 -11.738 11.473 1.00 0.00 H new ATOM 0 HB3 GLU A 45 26.787 -11.622 9.795 1.00 0.00 H new ATOM 0 HG2 GLU A 45 29.136 -11.247 10.513 1.00 0.00 H new ATOM 0 HG3 GLU A 45 28.641 -11.381 12.189 1.00 0.00 H new ATOM 711 N THR A 46 24.470 -9.648 11.453 1.00 0.00 N ATOM 712 CA THR A 46 23.041 -9.463 11.246 1.00 0.00 C ATOM 713 C THR A 46 22.716 -8.010 10.890 1.00 0.00 C ATOM 714 O THR A 46 21.926 -7.744 9.980 1.00 0.00 O ATOM 715 CB THR A 46 22.248 -9.876 12.504 1.00 0.00 C ATOM 716 OG1 THR A 46 22.762 -11.109 13.033 1.00 0.00 O ATOM 717 CG2 THR A 46 20.774 -10.052 12.180 1.00 0.00 C ATOM 0 H THR A 46 24.719 -9.956 12.393 1.00 0.00 H new ATOM 0 HA THR A 46 22.747 -10.101 10.412 1.00 0.00 H new ATOM 0 HB THR A 46 22.359 -9.084 13.244 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.252 -11.360 13.832 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.235 -10.343 13.082 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.370 -9.113 11.803 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.658 -10.827 11.422 1.00 0.00 H new ATOM 725 N LEU A 47 23.348 -7.075 11.598 1.00 0.00 N ATOM 726 CA LEU A 47 23.118 -5.650 11.364 1.00 0.00 C ATOM 727 C LEU A 47 23.503 -5.256 9.944 1.00 0.00 C ATOM 728 O LEU A 47 22.784 -4.505 9.286 1.00 0.00 O ATOM 729 CB LEU A 47 23.900 -4.785 12.364 1.00 0.00 C ATOM 730 CG LEU A 47 23.299 -4.670 13.770 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.839 -4.250 13.696 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.444 -5.973 14.537 1.00 0.00 C ATOM 0 H LEU A 47 24.022 -7.278 12.337 1.00 0.00 H new ATOM 0 HA LEU A 47 22.052 -5.473 11.505 1.00 0.00 H new ATOM 0 HB2 LEU A 47 24.908 -5.190 12.454 1.00 0.00 H new ATOM 0 HB3 LEU A 47 23.996 -3.782 11.949 1.00 0.00 H new ATOM 0 HG LEU A 47 23.852 -3.901 14.309 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.431 -4.174 14.704 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.763 -3.282 13.200 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.275 -4.992 13.131 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.009 -5.861 15.530 1.00 0.00 H new ATOM 0 HD22 LEU A 47 22.927 -6.770 14.002 1.00 0.00 H new ATOM 0 HD23 LEU A 47 24.500 -6.225 14.630 1.00 0.00 H new ATOM 744 N ARG A 48 24.633 -5.776 9.476 1.00 0.00 N ATOM 745 CA ARG A 48 25.122 -5.473 8.134 1.00 0.00 C ATOM 746 C ARG A 48 24.084 -5.846 7.084 1.00 0.00 C ATOM 747 O ARG A 48 23.786 -5.062 6.180 1.00 0.00 O ATOM 748 CB ARG A 48 26.419 -6.231 7.852 1.00 0.00 C ATOM 749 CG ARG A 48 27.568 -5.871 8.778 1.00 0.00 C ATOM 750 CD ARG A 48 28.803 -6.694 8.455 1.00 0.00 C ATOM 751 NE ARG A 48 29.933 -6.365 9.321 1.00 0.00 N ATOM 752 CZ ARG A 48 31.182 -6.216 8.883 1.00 0.00 C ATOM 753 NH1 ARG A 48 31.456 -6.323 7.584 1.00 0.00 N ATOM 754 NH2 ARG A 48 32.158 -5.966 9.744 1.00 0.00 N ATOM 0 H ARG A 48 25.229 -6.411 10.007 1.00 0.00 H new ATOM 0 HA ARG A 48 25.312 -4.401 8.083 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.225 -7.301 7.931 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.723 -6.038 6.823 1.00 0.00 H new ATOM 0 HG2 ARG A 48 27.798 -4.810 8.683 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.273 -6.042 9.813 1.00 0.00 H new ATOM 0 HD2 ARG A 48 28.567 -7.753 8.556 1.00 0.00 H new ATOM 0 HD3 ARG A 48 29.085 -6.528 7.415 1.00 0.00 H new ATOM 0 HE ARG A 48 29.755 -6.242 10.318 1.00 0.00 H new ATOM 0 HH11 ARG A 48 30.708 -6.520 6.919 1.00 0.00 H new ATOM 0 HH12 ARG A 48 32.414 -6.208 7.254 1.00 0.00 H new ATOM 0 HH21 ARG A 48 31.952 -5.888 10.740 1.00 0.00 H new ATOM 0 HH22 ARG A 48 33.115 -5.852 9.411 1.00 0.00 H new ATOM 768 N VAL A 49 23.530 -7.041 7.219 1.00 0.00 N ATOM 769 CA VAL A 49 22.539 -7.533 6.275 1.00 0.00 C ATOM 770 C VAL A 49 21.267 -6.690 6.342 1.00 0.00 C ATOM 771 O VAL A 49 20.693 -6.336 5.312 1.00 0.00 O ATOM 772 CB VAL A 49 22.195 -9.015 6.541 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.274 -9.559 5.459 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.464 -9.853 6.633 1.00 0.00 C ATOM 0 H VAL A 49 23.751 -7.689 7.975 1.00 0.00 H new ATOM 0 HA VAL A 49 22.970 -7.453 5.277 1.00 0.00 H new ATOM 0 HB VAL A 49 21.673 -9.075 7.496 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.045 -10.604 5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.350 -8.981 5.444 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.766 -9.482 4.490 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.200 -10.894 6.821 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.016 -9.782 5.696 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.086 -9.484 7.449 1.00 0.00 H new ATOM 784 N TRP A 50 20.848 -6.351 7.559 1.00 0.00 N ATOM 785 CA TRP A 50 19.649 -5.542 7.762 1.00 0.00 C ATOM 786 C TRP A 50 19.781 -4.166 7.116 1.00 0.00 C ATOM 787 O TRP A 50 18.836 -3.673 6.498 1.00 0.00 O ATOM 788 CB TRP A 50 19.342 -5.387 9.251 1.00 0.00 C ATOM 789 CG TRP A 50 18.748 -6.615 9.868 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.288 -7.723 9.214 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.527 -6.854 11.263 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.798 -8.633 10.117 1.00 0.00 N ATOM 793 CE2 TRP A 50 17.935 -8.125 11.381 1.00 0.00 C ATOM 794 CE3 TRP A 50 18.774 -6.116 12.425 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.588 -8.672 12.613 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.431 -6.660 13.647 1.00 0.00 C ATOM 797 CH2 TRP A 50 17.842 -7.929 13.733 1.00 0.00 C ATOM 0 H TRP A 50 21.322 -6.624 8.420 1.00 0.00 H new ATOM 0 HA TRP A 50 18.824 -6.067 7.281 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.261 -5.133 9.779 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.654 -4.552 9.387 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.307 -7.862 8.143 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.397 -9.541 9.884 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.226 -5.137 12.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.134 -9.649 12.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 18.619 -6.099 14.550 1.00 0.00 H new ATOM 0 HH2 TRP A 50 17.584 -8.328 14.703 1.00 0.00 H new ATOM 808 N VAL A 51 20.952 -3.551 7.256 1.00 0.00 N ATOM 809 CA VAL A 51 21.204 -2.249 6.647 1.00 0.00 C ATOM 810 C VAL A 51 21.116 -2.343 5.127 1.00 0.00 C ATOM 811 O VAL A 51 20.476 -1.511 4.480 1.00 0.00 O ATOM 812 CB VAL A 51 22.587 -1.683 7.050 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.870 -0.375 6.324 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.661 -1.472 8.555 1.00 0.00 C ATOM 0 H VAL A 51 21.738 -3.931 7.783 1.00 0.00 H new ATOM 0 HA VAL A 51 20.437 -1.568 7.016 1.00 0.00 H new ATOM 0 HB VAL A 51 23.345 -2.410 6.760 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.847 0.003 6.624 1.00 0.00 H new ATOM 0 HG12 VAL A 51 22.862 -0.547 5.248 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.104 0.357 6.580 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.641 -1.074 8.819 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.888 -0.767 8.862 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.507 -2.424 9.064 1.00 0.00 H new ATOM 824 N ARG A 52 21.734 -3.377 4.569 1.00 0.00 N ATOM 825 CA ARG A 52 21.743 -3.572 3.126 1.00 0.00 C ATOM 826 C ARG A 52 20.335 -3.866 2.609 1.00 0.00 C ATOM 827 O ARG A 52 19.983 -3.497 1.489 1.00 0.00 O ATOM 828 CB ARG A 52 22.692 -4.708 2.749 1.00 0.00 C ATOM 829 CG ARG A 52 22.997 -4.770 1.263 1.00 0.00 C ATOM 830 CD ARG A 52 23.878 -5.959 0.923 1.00 0.00 C ATOM 831 NE ARG A 52 24.296 -5.954 -0.478 1.00 0.00 N ATOM 832 CZ ARG A 52 24.019 -6.929 -1.344 1.00 0.00 C ATOM 833 NH1 ARG A 52 23.264 -7.955 -0.976 1.00 0.00 N ATOM 834 NH2 ARG A 52 24.485 -6.868 -2.585 1.00 0.00 N ATOM 0 H ARG A 52 22.235 -4.093 5.095 1.00 0.00 H new ATOM 0 HA ARG A 52 22.094 -2.651 2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.625 -4.590 3.299 1.00 0.00 H new ATOM 0 HB3 ARG A 52 22.255 -5.656 3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.065 -4.835 0.702 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.492 -3.849 0.954 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.760 -5.950 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 52 23.338 -6.882 1.136 1.00 0.00 H new ATOM 0 HE ARG A 52 24.833 -5.155 -0.814 1.00 0.00 H new ATOM 0 HH11 ARG A 52 22.893 -8.000 -0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 52 23.055 -8.699 -1.642 1.00 0.00 H new ATOM 0 HH21 ARG A 52 25.056 -6.075 -2.877 1.00 0.00 H new ATOM 0 HH22 ARG A 52 24.273 -7.614 -3.247 1.00 0.00 H new ATOM 848 N GLN A 53 19.527 -4.528 3.431 1.00 0.00 N ATOM 849 CA GLN A 53 18.140 -4.795 3.079 1.00 0.00 C ATOM 850 C GLN A 53 17.343 -3.495 3.011 1.00 0.00 C ATOM 851 O GLN A 53 16.451 -3.344 2.174 1.00 0.00 O ATOM 852 CB GLN A 53 17.499 -5.764 4.076 1.00 0.00 C ATOM 853 CG GLN A 53 17.985 -7.195 3.921 1.00 0.00 C ATOM 854 CD GLN A 53 17.346 -8.148 4.914 1.00 0.00 C ATOM 855 OE1 GLN A 53 16.219 -7.941 5.357 1.00 0.00 O ATOM 856 NE2 GLN A 53 18.055 -9.212 5.258 1.00 0.00 N ATOM 0 H GLN A 53 19.809 -4.888 4.343 1.00 0.00 H new ATOM 0 HA GLN A 53 18.126 -5.262 2.094 1.00 0.00 H new ATOM 0 HB2 GLN A 53 17.710 -5.424 5.090 1.00 0.00 H new ATOM 0 HB3 GLN A 53 16.416 -5.740 3.951 1.00 0.00 H new ATOM 0 HG2 GLN A 53 17.772 -7.538 2.908 1.00 0.00 H new ATOM 0 HG3 GLN A 53 19.068 -7.221 4.046 1.00 0.00 H new ATOM 0 HE21 GLN A 53 18.988 -9.351 4.869 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.668 -9.893 5.911 1.00 0.00 H new ATOM 865 N HIS A 54 17.677 -2.548 3.884 1.00 0.00 N ATOM 866 CA HIS A 54 17.027 -1.242 3.863 1.00 0.00 C ATOM 867 C HIS A 54 17.523 -0.443 2.662 1.00 0.00 C ATOM 868 O HIS A 54 16.826 0.434 2.158 1.00 0.00 O ATOM 869 CB HIS A 54 17.296 -0.463 5.157 1.00 0.00 C ATOM 870 CG HIS A 54 16.361 0.696 5.358 1.00 0.00 C ATOM 871 ND1 HIS A 54 16.579 1.955 4.836 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.190 0.773 6.036 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.581 2.750 5.180 1.00 0.00 C ATOM 874 NE2 HIS A 54 14.727 2.057 5.908 1.00 0.00 N ATOM 0 H HIS A 54 18.387 -2.659 4.608 1.00 0.00 H new ATOM 0 HA HIS A 54 15.951 -1.397 3.783 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.210 -1.141 6.006 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.322 -0.095 5.145 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.710 -0.029 6.577 1.00 0.00 H new ATOM 0 HE1 HIS A 54 15.482 3.791 4.911 1.00 0.00 H new ATOM 0 HE2 HIS A 54 13.862 2.418 6.311 1.00 0.00 H new ATOM 883 N GLU A 55 18.735 -0.757 2.214 1.00 0.00 N ATOM 884 CA GLU A 55 19.296 -0.140 1.020 1.00 0.00 C ATOM 885 C GLU A 55 18.465 -0.526 -0.201 1.00 0.00 C ATOM 886 O GLU A 55 18.091 0.326 -1.010 1.00 0.00 O ATOM 887 CB GLU A 55 20.750 -0.579 0.829 1.00 0.00 C ATOM 888 CG GLU A 55 21.453 0.096 -0.335 1.00 0.00 C ATOM 889 CD GLU A 55 22.845 -0.451 -0.566 1.00 0.00 C ATOM 890 OE1 GLU A 55 23.777 -0.025 0.140 1.00 0.00 O ATOM 891 OE2 GLU A 55 23.016 -1.304 -1.463 1.00 0.00 O ATOM 0 H GLU A 55 19.348 -1.438 2.663 1.00 0.00 H new ATOM 0 HA GLU A 55 19.273 0.943 1.138 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.304 -0.371 1.744 1.00 0.00 H new ATOM 0 HB3 GLU A 55 20.776 -1.658 0.679 1.00 0.00 H new ATOM 0 HG2 GLU A 55 20.859 -0.036 -1.240 1.00 0.00 H new ATOM 0 HG3 GLU A 55 21.514 1.168 -0.147 1.00 0.00 H new