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 45:sc=-0.00446 USER MOD Set 1.2: A 46 THR OG1 : rot 104:sc= 0.261 USER MOD Set 2.1: A 13 GLN : amide:sc= -1.33 K(o=-1.5,f=-7.3!) USER MOD Set 2.2: A 54 HIS :FLIP no HE2:sc= -0.167 F(o=-2.3,f=-1.5) USER MOD Single : A 18 MET CE :methyl -164:sc= -1.34 (180deg=-1.85) USER MOD Single : A 22 SER OG : rot 80:sc= 0.229 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.333 F(o=-4.1!,f=-0.33) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.817 USER MOD Single : A 29 GLN : amide:sc= -0.463 K(o=-0.46,f=-4.2!) USER MOD Single : A 32 THR OG1 : rot -14:sc= 0.759 USER MOD Single : A 34 CYS SG : rot -88:sc= 1.3 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -170:sc= -0.302 USER MOD Single : A 53 GLN : amide:sc= -0.202 X(o=-0.2,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.173 -4.640 13.662 1.00 0.00 N ATOM 154 CA GLU A 10 9.389 -3.324 14.251 1.00 0.00 C ATOM 155 C GLU A 10 10.720 -3.275 15.000 1.00 0.00 C ATOM 156 O GLU A 10 11.365 -2.227 15.078 1.00 0.00 O ATOM 157 CB GLU A 10 8.231 -2.981 15.187 1.00 0.00 C ATOM 158 CG GLU A 10 8.290 -1.582 15.769 1.00 0.00 C ATOM 159 CD GLU A 10 7.067 -1.268 16.597 1.00 0.00 C ATOM 160 OE1 GLU A 10 7.049 -1.616 17.795 1.00 0.00 O ATOM 161 OE2 GLU A 10 6.100 -0.697 16.046 1.00 0.00 O ATOM 0 HA GLU A 10 9.429 -2.584 13.451 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.294 -3.096 14.643 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.215 -3.701 16.005 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.183 -1.482 16.387 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.379 -0.856 14.961 1.00 0.00 H new ATOM 168 N VAL A 11 11.134 -4.414 15.537 1.00 0.00 N ATOM 169 CA VAL A 11 12.421 -4.514 16.212 1.00 0.00 C ATOM 170 C VAL A 11 13.546 -4.411 15.188 1.00 0.00 C ATOM 171 O VAL A 11 14.561 -3.756 15.423 1.00 0.00 O ATOM 172 CB VAL A 11 12.551 -5.839 16.996 1.00 0.00 C ATOM 173 CG1 VAL A 11 13.885 -5.914 17.721 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.399 -5.996 17.978 1.00 0.00 C ATOM 0 H VAL A 11 10.598 -5.282 15.519 1.00 0.00 H new ATOM 0 HA VAL A 11 12.491 -3.693 16.926 1.00 0.00 H new ATOM 0 HB VAL A 11 12.509 -6.660 16.280 1.00 0.00 H new ATOM 0 HG11 VAL A 11 13.951 -6.856 18.265 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.697 -5.856 16.996 1.00 0.00 H new ATOM 0 HG13 VAL A 11 13.965 -5.084 18.423 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.509 -6.935 18.520 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.407 -5.166 18.684 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.455 -6.000 17.434 1.00 0.00 H new ATOM 184 N ARG A 12 13.336 -5.050 14.044 1.00 0.00 N ATOM 185 CA ARG A 12 14.279 -5.000 12.936 1.00 0.00 C ATOM 186 C ARG A 12 14.444 -3.561 12.451 1.00 0.00 C ATOM 187 O ARG A 12 15.552 -3.122 12.147 1.00 0.00 O ATOM 188 CB ARG A 12 13.780 -5.894 11.800 1.00 0.00 C ATOM 189 CG ARG A 12 14.759 -6.055 10.646 1.00 0.00 C ATOM 190 CD ARG A 12 14.153 -6.896 9.535 1.00 0.00 C ATOM 191 NE ARG A 12 15.108 -7.188 8.467 1.00 0.00 N ATOM 192 CZ ARG A 12 14.792 -7.205 7.168 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.570 -6.867 6.769 1.00 0.00 N ATOM 194 NH2 ARG A 12 15.707 -7.547 6.265 1.00 0.00 N ATOM 0 H ARG A 12 12.508 -5.616 13.859 1.00 0.00 H new ATOM 0 HA ARG A 12 15.251 -5.363 13.272 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.550 -6.880 12.205 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.847 -5.482 11.414 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.033 -5.074 10.257 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.676 -6.524 11.004 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.784 -7.832 9.953 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.293 -6.373 9.116 1.00 0.00 H new ATOM 0 HE ARG A 12 16.073 -7.391 8.729 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.867 -6.593 7.455 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.335 -6.882 5.777 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.650 -7.796 6.564 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.466 -7.560 5.274 1.00 0.00 H new ATOM 208 N GLN A 13 13.332 -2.834 12.395 1.00 0.00 N ATOM 209 CA GLN A 13 13.343 -1.435 11.981 1.00 0.00 C ATOM 210 C GLN A 13 14.146 -0.587 12.962 1.00 0.00 C ATOM 211 O GLN A 13 15.018 0.185 12.558 1.00 0.00 O ATOM 212 CB GLN A 13 11.914 -0.893 11.876 1.00 0.00 C ATOM 213 CG GLN A 13 11.049 -1.606 10.845 1.00 0.00 C ATOM 214 CD GLN A 13 11.507 -1.382 9.415 1.00 0.00 C ATOM 215 OE1 GLN A 13 12.696 -1.218 9.138 1.00 0.00 O ATOM 216 NE2 GLN A 13 10.559 -1.366 8.495 1.00 0.00 N ATOM 0 H GLN A 13 12.407 -3.193 12.633 1.00 0.00 H new ATOM 0 HA GLN A 13 13.816 -1.379 11.000 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.435 -0.972 12.852 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.957 0.167 11.627 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.052 -2.675 11.056 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.019 -1.264 10.947 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.585 -1.506 8.764 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.801 -1.214 7.516 1.00 0.00 H new ATOM 225 N ARG A 14 13.848 -0.741 14.252 1.00 0.00 N ATOM 226 CA ARG A 14 14.545 0.006 15.296 1.00 0.00 C ATOM 227 C ARG A 14 16.040 -0.285 15.255 1.00 0.00 C ATOM 228 O ARG A 14 16.861 0.616 15.426 1.00 0.00 O ATOM 229 CB ARG A 14 13.989 -0.341 16.683 1.00 0.00 C ATOM 230 CG ARG A 14 14.685 0.407 17.810 1.00 0.00 C ATOM 231 CD ARG A 14 14.152 0.009 19.175 1.00 0.00 C ATOM 232 NE ARG A 14 14.923 0.628 20.252 1.00 0.00 N ATOM 233 CZ ARG A 14 14.875 0.247 21.529 1.00 0.00 C ATOM 234 NH1 ARG A 14 14.037 -0.704 21.918 1.00 0.00 N ATOM 235 NH2 ARG A 14 15.658 0.834 22.427 1.00 0.00 N ATOM 0 H ARG A 14 13.129 -1.376 14.598 1.00 0.00 H new ATOM 0 HA ARG A 14 14.383 1.068 15.110 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.923 -0.113 16.708 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.090 -1.413 16.850 1.00 0.00 H new ATOM 0 HG2 ARG A 14 15.756 0.210 17.768 1.00 0.00 H new ATOM 0 HG3 ARG A 14 14.553 1.480 17.668 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.106 0.304 19.259 1.00 0.00 H new ATOM 0 HD3 ARG A 14 14.186 -1.076 19.278 1.00 0.00 H new ATOM 0 HE ARG A 14 15.539 1.404 20.010 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.422 -1.151 21.238 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.008 -0.989 22.897 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.296 1.576 22.140 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.621 0.543 23.404 1.00 0.00 H new ATOM 249 N ALA A 15 16.382 -1.550 15.023 1.00 0.00 N ATOM 250 CA ALA A 15 17.775 -1.968 14.933 1.00 0.00 C ATOM 251 C ALA A 15 18.522 -1.161 13.879 1.00 0.00 C ATOM 252 O ALA A 15 19.574 -0.583 14.153 1.00 0.00 O ATOM 253 CB ALA A 15 17.857 -3.454 14.617 1.00 0.00 C ATOM 0 H ALA A 15 15.709 -2.305 14.894 1.00 0.00 H new ATOM 0 HA ALA A 15 18.249 -1.784 15.897 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.903 -3.755 14.552 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.364 -4.022 15.406 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.363 -3.651 13.666 1.00 0.00 H new ATOM 259 N VAL A 16 17.955 -1.108 12.683 1.00 0.00 N ATOM 260 CA VAL A 16 18.565 -0.384 11.577 1.00 0.00 C ATOM 261 C VAL A 16 18.599 1.115 11.859 1.00 0.00 C ATOM 262 O VAL A 16 19.604 1.784 11.604 1.00 0.00 O ATOM 263 CB VAL A 16 17.810 -0.635 10.253 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.488 0.080 9.096 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.711 -2.124 9.967 1.00 0.00 C ATOM 0 H VAL A 16 17.070 -1.560 12.453 1.00 0.00 H new ATOM 0 HA VAL A 16 19.585 -0.756 11.476 1.00 0.00 H new ATOM 0 HB VAL A 16 16.802 -0.233 10.360 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.937 -0.113 8.176 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.505 1.152 9.291 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.509 -0.286 8.991 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.176 -2.280 9.030 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.713 -2.547 9.887 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.173 -2.615 10.778 1.00 0.00 H new ATOM 275 N ARG A 17 17.499 1.636 12.397 1.00 0.00 N ATOM 276 CA ARG A 17 17.391 3.061 12.685 1.00 0.00 C ATOM 277 C ARG A 17 18.474 3.504 13.665 1.00 0.00 C ATOM 278 O ARG A 17 19.129 4.522 13.450 1.00 0.00 O ATOM 279 CB ARG A 17 16.009 3.408 13.248 1.00 0.00 C ATOM 280 CG ARG A 17 15.841 4.895 13.513 1.00 0.00 C ATOM 281 CD ARG A 17 14.461 5.242 14.044 1.00 0.00 C ATOM 282 NE ARG A 17 14.352 6.676 14.310 1.00 0.00 N ATOM 283 CZ ARG A 17 13.207 7.348 14.395 1.00 0.00 C ATOM 284 NH1 ARG A 17 12.041 6.727 14.267 1.00 0.00 N ATOM 285 NH2 ARG A 17 13.240 8.656 14.608 1.00 0.00 N ATOM 0 H ARG A 17 16.671 1.092 12.642 1.00 0.00 H new ATOM 0 HA ARG A 17 17.528 3.595 11.745 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.242 3.079 12.547 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.850 2.857 14.175 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.594 5.220 14.231 1.00 0.00 H new ATOM 0 HG3 ARG A 17 16.021 5.447 12.591 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.702 4.943 13.321 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.267 4.682 14.959 1.00 0.00 H new ATOM 0 HE ARG A 17 15.218 7.199 14.440 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.015 5.721 14.101 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.171 7.256 14.335 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.136 9.135 14.704 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.370 9.184 14.675 1.00 0.00 H new ATOM 299 N MET A 18 18.670 2.729 14.726 1.00 0.00 N ATOM 300 CA MET A 18 19.682 3.052 15.726 1.00 0.00 C ATOM 301 C MET A 18 21.069 3.113 15.097 1.00 0.00 C ATOM 302 O MET A 18 21.834 4.041 15.354 1.00 0.00 O ATOM 303 CB MET A 18 19.676 2.033 16.870 1.00 0.00 C ATOM 304 CG MET A 18 18.454 2.123 17.770 1.00 0.00 C ATOM 305 SD MET A 18 18.517 0.949 19.139 1.00 0.00 S ATOM 306 CE MET A 18 18.525 -0.606 18.247 1.00 0.00 C ATOM 0 H MET A 18 18.144 1.876 14.916 1.00 0.00 H new ATOM 0 HA MET A 18 19.436 4.033 16.133 1.00 0.00 H new ATOM 0 HB2 MET A 18 19.732 1.029 16.449 1.00 0.00 H new ATOM 0 HB3 MET A 18 20.572 2.175 17.475 1.00 0.00 H new ATOM 0 HG2 MET A 18 18.373 3.135 18.167 1.00 0.00 H new ATOM 0 HG3 MET A 18 17.557 1.939 17.179 1.00 0.00 H new ATOM 0 HE1 MET A 18 18.278 -1.419 18.930 1.00 0.00 H new ATOM 0 HE2 MET A 18 17.788 -0.569 17.445 1.00 0.00 H new ATOM 0 HE3 MET A 18 19.514 -0.777 17.823 1.00 0.00 H new ATOM 316 N VAL A 19 21.377 2.129 14.252 1.00 0.00 N ATOM 317 CA VAL A 19 22.674 2.074 13.583 1.00 0.00 C ATOM 318 C VAL A 19 22.896 3.320 12.729 1.00 0.00 C ATOM 319 O VAL A 19 23.967 3.926 12.771 1.00 0.00 O ATOM 320 CB VAL A 19 22.810 0.815 12.695 1.00 0.00 C ATOM 321 CG1 VAL A 19 24.152 0.799 11.979 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.642 -0.443 13.529 1.00 0.00 C ATOM 0 H VAL A 19 20.747 1.362 14.016 1.00 0.00 H new ATOM 0 HA VAL A 19 23.432 2.028 14.365 1.00 0.00 H new ATOM 0 HB VAL A 19 22.022 0.844 11.943 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.224 -0.096 11.361 1.00 0.00 H new ATOM 0 HG12 VAL A 19 24.238 1.684 11.348 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.957 0.798 12.714 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.741 -1.320 12.889 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.408 -0.471 14.303 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.656 -0.442 13.994 1.00 0.00 H new ATOM 332 N LEU A 20 21.870 3.706 11.977 1.00 0.00 N ATOM 333 CA LEU A 20 21.946 4.882 11.111 1.00 0.00 C ATOM 334 C LEU A 20 22.041 6.169 11.930 1.00 0.00 C ATOM 335 O LEU A 20 22.818 7.068 11.603 1.00 0.00 O ATOM 336 CB LEU A 20 20.733 4.948 10.177 1.00 0.00 C ATOM 337 CG LEU A 20 20.628 3.806 9.165 1.00 0.00 C ATOM 338 CD1 LEU A 20 19.358 3.944 8.343 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.851 3.778 8.258 1.00 0.00 C ATOM 0 H LEU A 20 20.973 3.221 11.949 1.00 0.00 H new ATOM 0 HA LEU A 20 22.851 4.788 10.511 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.828 4.959 10.784 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.764 5.892 9.633 1.00 0.00 H new ATOM 0 HG LEU A 20 20.587 2.864 9.711 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.297 3.124 7.627 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.492 3.914 9.004 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.373 4.893 7.807 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.757 2.959 7.545 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.925 4.722 7.718 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.748 3.633 8.861 1.00 0.00 H new ATOM 351 N GLU A 21 21.257 6.243 12.999 1.00 0.00 N ATOM 352 CA GLU A 21 21.253 7.412 13.865 1.00 0.00 C ATOM 353 C GLU A 21 22.628 7.614 14.487 1.00 0.00 C ATOM 354 O GLU A 21 23.207 8.697 14.403 1.00 0.00 O ATOM 355 CB GLU A 21 20.203 7.251 14.965 1.00 0.00 C ATOM 356 CG GLU A 21 19.998 8.503 15.801 1.00 0.00 C ATOM 357 CD GLU A 21 19.099 8.260 16.993 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.864 8.192 16.811 1.00 0.00 O ATOM 359 OE2 GLU A 21 19.623 8.124 18.120 1.00 0.00 O ATOM 0 H GLU A 21 20.615 5.504 13.286 1.00 0.00 H new ATOM 0 HA GLU A 21 21.006 8.287 13.264 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.253 6.969 14.510 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.499 6.432 15.620 1.00 0.00 H new ATOM 0 HG2 GLU A 21 20.965 8.868 16.147 1.00 0.00 H new ATOM 0 HG3 GLU A 21 19.566 9.286 15.178 1.00 0.00 H new ATOM 366 N SER A 22 23.156 6.555 15.089 1.00 0.00 N ATOM 367 CA SER A 22 24.469 6.608 15.708 1.00 0.00 C ATOM 368 C SER A 22 25.559 6.785 14.647 1.00 0.00 C ATOM 369 O SER A 22 26.612 7.352 14.921 1.00 0.00 O ATOM 370 CB SER A 22 24.708 5.340 16.527 1.00 0.00 C ATOM 371 OG SER A 22 23.686 5.157 17.492 1.00 0.00 O ATOM 0 H SER A 22 22.692 5.649 15.160 1.00 0.00 H new ATOM 0 HA SER A 22 24.510 7.468 16.376 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.745 4.476 15.863 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.676 5.401 17.025 1.00 0.00 H new ATOM 0 HG SER A 22 22.898 4.763 17.063 1.00 0.00 H new ATOM 377 N GLN A 23 25.290 6.316 13.434 1.00 0.00 N ATOM 378 CA GLN A 23 26.213 6.491 12.313 1.00 0.00 C ATOM 379 C GLN A 23 26.432 7.975 12.040 1.00 0.00 C ATOM 380 O GLN A 23 27.524 8.396 11.669 1.00 0.00 O ATOM 381 CB GLN A 23 25.662 5.802 11.061 1.00 0.00 C ATOM 382 CG GLN A 23 26.534 5.960 9.830 1.00 0.00 C ATOM 383 CD GLN A 23 25.887 5.369 8.590 1.00 0.00 C ATOM 384 OE1 GLN A 23 26.149 4.099 8.326 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 25.152 6.050 7.879 1.00 0.00 N flip ATOM 0 H GLN A 23 24.437 5.809 13.199 1.00 0.00 H new ATOM 0 HA GLN A 23 27.169 6.036 12.573 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.537 4.740 11.270 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.672 6.203 10.845 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.736 7.018 9.663 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.495 5.475 10.003 1.00 0.00 H new ATOM 0 HE21 GLN A 23 24.974 7.026 8.116 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.719 5.639 7.052 1.00 0.00 H new ATOM 394 N GLY A 24 25.383 8.763 12.239 1.00 0.00 N ATOM 395 CA GLY A 24 25.482 10.197 12.052 1.00 0.00 C ATOM 396 C GLY A 24 26.225 10.882 13.184 1.00 0.00 C ATOM 397 O GLY A 24 26.756 11.979 13.014 1.00 0.00 O ATOM 0 H GLY A 24 24.462 8.433 12.528 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.991 10.403 11.111 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.480 10.619 11.971 1.00 0.00 H new ATOM 401 N GLU A 25 26.263 10.240 14.345 1.00 0.00 N ATOM 402 CA GLU A 25 26.932 10.811 15.507 1.00 0.00 C ATOM 403 C GLU A 25 28.371 10.308 15.607 1.00 0.00 C ATOM 404 O GLU A 25 29.204 10.903 16.293 1.00 0.00 O ATOM 405 CB GLU A 25 26.158 10.480 16.785 1.00 0.00 C ATOM 406 CG GLU A 25 24.703 10.925 16.735 1.00 0.00 C ATOM 407 CD GLU A 25 23.994 10.798 18.066 1.00 0.00 C ATOM 408 OE1 GLU A 25 23.713 9.661 18.493 1.00 0.00 O ATOM 409 OE2 GLU A 25 23.708 11.844 18.689 1.00 0.00 O ATOM 0 H GLU A 25 25.840 9.326 14.507 1.00 0.00 H new ATOM 0 HA GLU A 25 26.958 11.894 15.388 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.197 9.404 16.958 1.00 0.00 H new ATOM 0 HB3 GLU A 25 26.649 10.957 17.633 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.658 11.963 16.405 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.173 10.330 15.991 1.00 0.00 H new ATOM 416 N TYR A 26 28.647 9.207 14.924 1.00 0.00 N ATOM 417 CA TYR A 26 29.994 8.656 14.847 1.00 0.00 C ATOM 418 C TYR A 26 30.548 8.848 13.437 1.00 0.00 C ATOM 419 O TYR A 26 30.027 9.660 12.669 1.00 0.00 O ATOM 420 CB TYR A 26 29.988 7.164 15.209 1.00 0.00 C ATOM 421 CG TYR A 26 29.762 6.872 16.680 1.00 0.00 C ATOM 422 CD1 TYR A 26 28.507 7.017 17.260 1.00 0.00 C ATOM 423 CD2 TYR A 26 30.807 6.432 17.488 1.00 0.00 C ATOM 424 CE1 TYR A 26 28.300 6.738 18.597 1.00 0.00 C ATOM 425 CE2 TYR A 26 30.606 6.152 18.828 1.00 0.00 C ATOM 426 CZ TYR A 26 29.350 6.306 19.376 1.00 0.00 C ATOM 427 OH TYR A 26 29.145 6.027 20.708 1.00 0.00 O ATOM 0 H TYR A 26 27.948 8.672 14.409 1.00 0.00 H new ATOM 0 HA TYR A 26 30.629 9.182 15.560 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.210 6.666 14.630 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.940 6.727 14.907 1.00 0.00 H new ATOM 0 HD1 TYR A 26 27.679 7.354 16.654 1.00 0.00 H new ATOM 0 HD2 TYR A 26 31.791 6.307 17.062 1.00 0.00 H new ATOM 0 HE1 TYR A 26 27.318 6.858 19.030 1.00 0.00 H new ATOM 0 HE2 TYR A 26 31.428 5.815 19.441 1.00 0.00 H new ATOM 0 HH TYR A 26 29.987 5.733 21.114 1.00 0.00 H new ATOM 437 N ASP A 27 31.599 8.111 13.103 1.00 0.00 N ATOM 438 CA ASP A 27 32.186 8.172 11.768 1.00 0.00 C ATOM 439 C ASP A 27 31.946 6.872 11.017 1.00 0.00 C ATOM 440 O ASP A 27 31.727 6.871 9.806 1.00 0.00 O ATOM 441 CB ASP A 27 33.696 8.435 11.841 1.00 0.00 C ATOM 442 CG ASP A 27 34.035 9.800 12.400 1.00 0.00 C ATOM 443 OD1 ASP A 27 33.759 10.810 11.725 1.00 0.00 O ATOM 444 OD2 ASP A 27 34.610 9.869 13.505 1.00 0.00 O ATOM 0 H ASP A 27 32.064 7.463 13.738 1.00 0.00 H new ATOM 0 HA ASP A 27 31.706 8.994 11.237 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.162 7.669 12.461 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.124 8.341 10.843 1.00 0.00 H new ATOM 449 N SER A 28 31.988 5.768 11.743 1.00 0.00 N ATOM 450 CA SER A 28 31.873 4.448 11.145 1.00 0.00 C ATOM 451 C SER A 28 30.634 3.719 11.658 1.00 0.00 C ATOM 452 O SER A 28 30.303 3.802 12.843 1.00 0.00 O ATOM 453 CB SER A 28 33.133 3.644 11.468 1.00 0.00 C ATOM 454 OG SER A 28 32.982 2.274 11.146 1.00 0.00 O ATOM 0 H SER A 28 32.102 5.760 12.757 1.00 0.00 H new ATOM 0 HA SER A 28 31.770 4.555 10.065 1.00 0.00 H new ATOM 0 HB2 SER A 28 33.978 4.056 10.916 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.366 3.744 12.528 1.00 0.00 H new ATOM 0 HG SER A 28 33.808 1.794 11.365 1.00 0.00 H new ATOM 460 N GLN A 29 29.951 3.002 10.766 1.00 0.00 N ATOM 461 CA GLN A 29 28.818 2.183 11.174 1.00 0.00 C ATOM 462 C GLN A 29 29.315 0.952 11.919 1.00 0.00 C ATOM 463 O GLN A 29 28.632 0.418 12.784 1.00 0.00 O ATOM 464 CB GLN A 29 27.961 1.756 9.973 1.00 0.00 C ATOM 465 CG GLN A 29 28.635 0.748 9.049 1.00 0.00 C ATOM 466 CD GLN A 29 27.683 0.168 8.021 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.038 -0.851 8.258 1.00 0.00 O ATOM 468 NE2 GLN A 29 27.600 0.803 6.865 1.00 0.00 N ATOM 0 H GLN A 29 30.162 2.973 9.768 1.00 0.00 H new ATOM 0 HA GLN A 29 28.191 2.785 11.831 1.00 0.00 H new ATOM 0 HB2 GLN A 29 27.029 1.328 10.341 1.00 0.00 H new ATOM 0 HB3 GLN A 29 27.699 2.642 9.395 1.00 0.00 H new ATOM 0 HG2 GLN A 29 29.467 1.231 8.536 1.00 0.00 H new ATOM 0 HG3 GLN A 29 29.056 -0.061 9.646 1.00 0.00 H new ATOM 0 HE21 GLN A 29 28.151 1.646 6.706 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.985 0.450 6.132 1.00 0.00 H new ATOM 477 N TRP A 30 30.527 0.523 11.600 1.00 0.00 N ATOM 478 CA TRP A 30 31.106 -0.654 12.227 1.00 0.00 C ATOM 479 C TRP A 30 31.458 -0.356 13.679 1.00 0.00 C ATOM 480 O TRP A 30 31.525 -1.257 14.518 1.00 0.00 O ATOM 481 CB TRP A 30 32.340 -1.108 11.446 1.00 0.00 C ATOM 482 CG TRP A 30 32.031 -1.438 10.015 1.00 0.00 C ATOM 483 CD1 TRP A 30 31.378 -2.544 9.558 1.00 0.00 C ATOM 484 CD2 TRP A 30 32.363 -0.661 8.853 1.00 0.00 C ATOM 485 NE1 TRP A 30 31.279 -2.502 8.188 1.00 0.00 N ATOM 486 CE2 TRP A 30 31.874 -1.357 7.733 1.00 0.00 C ATOM 487 CE3 TRP A 30 33.021 0.554 8.653 1.00 0.00 C ATOM 488 CZ2 TRP A 30 32.024 -0.878 6.433 1.00 0.00 C ATOM 489 CZ3 TRP A 30 33.170 1.030 7.363 1.00 0.00 C ATOM 490 CH2 TRP A 30 32.671 0.315 6.268 1.00 0.00 C ATOM 0 H TRP A 30 31.128 0.973 10.910 1.00 0.00 H new ATOM 0 HA TRP A 30 30.375 -1.463 12.214 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.095 -0.322 11.479 1.00 0.00 H new ATOM 0 HB3 TRP A 30 32.770 -1.984 11.932 1.00 0.00 H new ATOM 0 HD1 TRP A 30 30.994 -3.338 10.182 1.00 0.00 H new ATOM 0 HE1 TRP A 30 30.834 -3.210 7.604 1.00 0.00 H new ATOM 0 HE3 TRP A 30 33.407 1.113 9.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 31.643 -1.429 5.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 33.679 1.968 7.198 1.00 0.00 H new ATOM 0 HH2 TRP A 30 32.800 0.714 5.273 1.00 0.00 H new ATOM 501 N ALA A 31 31.646 0.926 13.971 1.00 0.00 N ATOM 502 CA ALA A 31 31.932 1.372 15.323 1.00 0.00 C ATOM 503 C ALA A 31 30.662 1.386 16.169 1.00 0.00 C ATOM 504 O ALA A 31 30.716 1.251 17.391 1.00 0.00 O ATOM 505 CB ALA A 31 32.574 2.751 15.302 1.00 0.00 C ATOM 0 H ALA A 31 31.604 1.677 13.282 1.00 0.00 H new ATOM 0 HA ALA A 31 32.633 0.669 15.774 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.782 3.071 16.323 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.506 2.710 14.738 1.00 0.00 H new ATOM 0 HB3 ALA A 31 31.895 3.461 14.830 1.00 0.00 H new ATOM 511 N THR A 32 29.517 1.542 15.514 1.00 0.00 N ATOM 512 CA THR A 32 28.247 1.552 16.216 1.00 0.00 C ATOM 513 C THR A 32 27.645 0.151 16.277 1.00 0.00 C ATOM 514 O THR A 32 27.115 -0.255 17.309 1.00 0.00 O ATOM 515 CB THR A 32 27.247 2.526 15.560 1.00 0.00 C ATOM 516 OG1 THR A 32 27.048 2.187 14.183 1.00 0.00 O ATOM 517 CG2 THR A 32 27.750 3.957 15.657 1.00 0.00 C ATOM 0 H THR A 32 29.446 1.662 14.504 1.00 0.00 H new ATOM 0 HA THR A 32 28.443 1.895 17.232 1.00 0.00 H new ATOM 0 HB THR A 32 26.300 2.443 16.093 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.750 1.567 13.894 1.00 0.00 H new ATOM 0 HG21 THR A 32 27.030 4.628 15.188 1.00 0.00 H new ATOM 0 HG22 THR A 32 27.871 4.230 16.705 1.00 0.00 H new ATOM 0 HG23 THR A 32 28.710 4.041 15.147 1.00 0.00 H new ATOM 525 N ILE A 33 27.755 -0.590 15.175 1.00 0.00 N ATOM 526 CA ILE A 33 27.242 -1.957 15.099 1.00 0.00 C ATOM 527 C ILE A 33 27.748 -2.813 16.261 1.00 0.00 C ATOM 528 O ILE A 33 26.965 -3.490 16.921 1.00 0.00 O ATOM 529 CB ILE A 33 27.621 -2.631 13.758 1.00 0.00 C ATOM 530 CG1 ILE A 33 26.849 -1.989 12.602 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.351 -4.128 13.807 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.239 -2.525 11.240 1.00 0.00 C ATOM 0 H ILE A 33 28.198 -0.263 14.317 1.00 0.00 H new ATOM 0 HA ILE A 33 26.156 -1.887 15.163 1.00 0.00 H new ATOM 0 HB ILE A 33 28.688 -2.483 13.593 1.00 0.00 H new ATOM 0 HG12 ILE A 33 25.782 -2.151 12.755 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.014 -0.912 12.620 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.625 -4.579 12.853 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.942 -4.578 14.604 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.292 -4.301 13.998 1.00 0.00 H new ATOM 0 HD11 ILE A 33 26.652 -2.025 10.470 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.299 -2.339 11.066 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.048 -3.597 11.203 1.00 0.00 H new ATOM 544 N CYS A 34 29.046 -2.749 16.535 1.00 0.00 N ATOM 545 CA CYS A 34 29.643 -3.568 17.587 1.00 0.00 C ATOM 546 C CYS A 34 29.160 -3.144 18.977 1.00 0.00 C ATOM 547 O CYS A 34 29.332 -3.876 19.949 1.00 0.00 O ATOM 548 CB CYS A 34 31.168 -3.497 17.507 1.00 0.00 C ATOM 549 SG CYS A 34 31.824 -1.817 17.464 1.00 0.00 S ATOM 0 H CYS A 34 29.704 -2.142 16.046 1.00 0.00 H new ATOM 0 HA CYS A 34 29.324 -4.598 17.429 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.591 -4.019 18.365 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.500 -4.028 16.615 1.00 0.00 H new ATOM 0 HG CYS A 34 31.887 -1.407 16.232 1.00 0.00 H new ATOM 555 N SER A 35 28.553 -1.965 19.067 1.00 0.00 N ATOM 556 CA SER A 35 28.032 -1.470 20.332 1.00 0.00 C ATOM 557 C SER A 35 26.522 -1.723 20.433 1.00 0.00 C ATOM 558 O SER A 35 25.947 -1.725 21.524 1.00 0.00 O ATOM 559 CB SER A 35 28.340 0.028 20.472 1.00 0.00 C ATOM 560 OG SER A 35 28.123 0.478 21.798 1.00 0.00 O ATOM 0 H SER A 35 28.411 -1.336 18.277 1.00 0.00 H new ATOM 0 HA SER A 35 28.518 -2.007 21.146 1.00 0.00 H new ATOM 0 HB2 SER A 35 29.375 0.217 20.187 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.712 0.596 19.786 1.00 0.00 H new ATOM 0 HG SER A 35 28.329 1.434 21.857 1.00 0.00 H new ATOM 566 N ILE A 36 25.886 -1.952 19.290 1.00 0.00 N ATOM 567 CA ILE A 36 24.438 -2.114 19.236 1.00 0.00 C ATOM 568 C ILE A 36 24.037 -3.585 19.099 1.00 0.00 C ATOM 569 O ILE A 36 23.126 -4.048 19.784 1.00 0.00 O ATOM 570 CB ILE A 36 23.831 -1.299 18.072 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.156 0.189 18.241 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.324 -1.510 17.998 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.698 1.047 17.081 1.00 0.00 C ATOM 0 H ILE A 36 26.352 -2.030 18.386 1.00 0.00 H new ATOM 0 HA ILE A 36 24.042 -1.737 20.179 1.00 0.00 H new ATOM 0 HB ILE A 36 24.271 -1.649 17.138 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.689 0.552 19.157 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.233 0.305 18.364 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.915 -0.928 17.172 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.112 -2.567 17.837 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.865 -1.186 18.932 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.962 2.087 17.271 1.00 0.00 H new ATOM 0 HD12 ILE A 36 24.184 0.711 16.165 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.617 0.962 16.970 1.00 0.00 H new ATOM 585 N ALA A 37 24.733 -4.317 18.232 1.00 0.00 N ATOM 586 CA ALA A 37 24.398 -5.715 17.954 1.00 0.00 C ATOM 587 C ALA A 37 24.338 -6.576 19.225 1.00 0.00 C ATOM 588 O ALA A 37 23.345 -7.275 19.438 1.00 0.00 O ATOM 589 CB ALA A 37 25.372 -6.309 16.942 1.00 0.00 C ATOM 0 H ALA A 37 25.535 -3.966 17.708 1.00 0.00 H new ATOM 0 HA ALA A 37 23.395 -5.721 17.526 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.107 -7.348 16.748 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.321 -5.742 16.012 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.385 -6.262 17.341 1.00 0.00 H new ATOM 595 N PRO A 38 25.374 -6.547 20.099 1.00 0.00 N ATOM 596 CA PRO A 38 25.370 -7.335 21.339 1.00 0.00 C ATOM 597 C PRO A 38 24.268 -6.895 22.302 1.00 0.00 C ATOM 598 O PRO A 38 23.798 -7.680 23.123 1.00 0.00 O ATOM 599 CB PRO A 38 26.748 -7.069 21.958 1.00 0.00 C ATOM 600 CG PRO A 38 27.575 -6.519 20.848 1.00 0.00 C ATOM 601 CD PRO A 38 26.622 -5.777 19.960 1.00 0.00 C ATOM 0 HA PRO A 38 25.180 -8.389 21.139 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.678 -6.362 22.785 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.184 -7.985 22.357 1.00 0.00 H new ATOM 0 HG2 PRO A 38 28.351 -5.856 21.230 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.078 -7.317 20.302 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.496 -4.742 20.278 1.00 0.00 H new ATOM 0 HD3 PRO A 38 26.968 -5.753 18.927 1.00 0.00 H new ATOM 609 N LYS A 39 23.852 -5.639 22.182 1.00 0.00 N ATOM 610 CA LYS A 39 22.820 -5.089 23.050 1.00 0.00 C ATOM 611 C LYS A 39 21.446 -5.590 22.620 1.00 0.00 C ATOM 612 O LYS A 39 20.536 -5.732 23.435 1.00 0.00 O ATOM 613 CB LYS A 39 22.873 -3.559 23.027 1.00 0.00 C ATOM 614 CG LYS A 39 21.922 -2.898 24.007 1.00 0.00 C ATOM 615 CD LYS A 39 22.156 -1.398 24.081 1.00 0.00 C ATOM 616 CE LYS A 39 21.270 -0.751 25.129 1.00 0.00 C ATOM 617 NZ LYS A 39 21.585 0.690 25.318 1.00 0.00 N ATOM 0 H LYS A 39 24.215 -4.983 21.491 1.00 0.00 H new ATOM 0 HA LYS A 39 23.001 -5.424 24.071 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.890 -3.237 23.249 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.641 -3.212 22.020 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.893 -3.093 23.705 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.053 -3.337 24.996 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.202 -1.203 24.316 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.958 -0.949 23.108 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.226 -0.858 24.836 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.390 -1.275 26.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.956 1.091 26.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.574 0.792 25.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 21.446 1.196 24.420 1.00 0.00 H new ATOM 631 N ILE A 40 21.306 -5.861 21.333 1.00 0.00 N ATOM 632 CA ILE A 40 20.081 -6.439 20.806 1.00 0.00 C ATOM 633 C ILE A 40 20.109 -7.954 20.983 1.00 0.00 C ATOM 634 O ILE A 40 19.125 -8.569 21.393 1.00 0.00 O ATOM 635 CB ILE A 40 19.897 -6.105 19.310 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.934 -4.590 19.095 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.588 -6.688 18.790 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.868 -4.185 17.639 1.00 0.00 C ATOM 0 H ILE A 40 22.027 -5.690 20.632 1.00 0.00 H new ATOM 0 HA ILE A 40 19.244 -6.012 21.359 1.00 0.00 H new ATOM 0 HB ILE A 40 20.718 -6.554 18.751 1.00 0.00 H new ATOM 0 HG12 ILE A 40 19.100 -4.135 19.629 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.849 -4.191 19.534 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.475 -6.443 17.734 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.598 -7.771 18.912 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.754 -6.267 19.352 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.899 -3.098 17.562 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.717 -4.611 17.104 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.941 -4.554 17.200 1.00 0.00 H new ATOM 650 N GLY A 41 21.264 -8.541 20.697 1.00 0.00 N ATOM 651 CA GLY A 41 21.411 -9.979 20.774 1.00 0.00 C ATOM 652 C GLY A 41 21.606 -10.596 19.406 1.00 0.00 C ATOM 653 O GLY A 41 21.457 -11.807 19.229 1.00 0.00 O ATOM 0 H GLY A 41 22.106 -8.042 20.411 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.263 -10.224 21.409 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.528 -10.410 21.245 1.00 0.00 H new ATOM 657 N CYS A 42 21.951 -9.761 18.438 1.00 0.00 N ATOM 658 CA CYS A 42 22.149 -10.210 17.073 1.00 0.00 C ATOM 659 C CYS A 42 23.626 -10.163 16.703 1.00 0.00 C ATOM 660 O CYS A 42 24.445 -9.607 17.440 1.00 0.00 O ATOM 661 CB CYS A 42 21.331 -9.344 16.114 1.00 0.00 C ATOM 662 SG CYS A 42 21.643 -7.570 16.265 1.00 0.00 S ATOM 0 H CYS A 42 22.100 -8.762 18.577 1.00 0.00 H new ATOM 0 HA CYS A 42 21.809 -11.243 16.992 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.545 -9.653 15.091 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.271 -9.531 16.288 1.00 0.00 H new ATOM 0 HG CYS A 42 20.762 -6.914 15.569 1.00 0.00 H new ATOM 668 N THR A 43 23.963 -10.760 15.574 1.00 0.00 N ATOM 669 CA THR A 43 25.327 -10.754 15.085 1.00 0.00 C ATOM 670 C THR A 43 25.623 -9.466 14.324 1.00 0.00 C ATOM 671 O THR A 43 24.754 -8.938 13.622 1.00 0.00 O ATOM 672 CB THR A 43 25.575 -11.957 14.163 1.00 0.00 C ATOM 673 OG1 THR A 43 24.483 -12.082 13.247 1.00 0.00 O ATOM 674 CG2 THR A 43 25.722 -13.239 14.967 1.00 0.00 C ATOM 0 H THR A 43 23.304 -11.258 14.976 1.00 0.00 H new ATOM 0 HA THR A 43 25.990 -10.819 15.948 1.00 0.00 H new ATOM 0 HB THR A 43 26.503 -11.792 13.615 1.00 0.00 H new ATOM 0 HG1 THR A 43 24.253 -11.199 12.890 1.00 0.00 H new ATOM 0 HG21 THR A 43 25.897 -14.075 14.290 1.00 0.00 H new ATOM 0 HG22 THR A 43 26.565 -13.144 15.652 1.00 0.00 H new ATOM 0 HG23 THR A 43 24.810 -13.418 15.537 1.00 0.00 H new ATOM 682 N PRO A 44 26.852 -8.938 14.461 1.00 0.00 N ATOM 683 CA PRO A 44 27.268 -7.708 13.779 1.00 0.00 C ATOM 684 C PRO A 44 27.102 -7.799 12.265 1.00 0.00 C ATOM 685 O PRO A 44 26.715 -6.828 11.613 1.00 0.00 O ATOM 686 CB PRO A 44 28.749 -7.571 14.150 1.00 0.00 C ATOM 687 CG PRO A 44 28.902 -8.350 15.406 1.00 0.00 C ATOM 688 CD PRO A 44 27.930 -9.492 15.301 1.00 0.00 C ATOM 0 HA PRO A 44 26.662 -6.854 14.080 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.392 -7.963 13.361 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.025 -6.527 14.297 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.923 -8.715 15.518 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.687 -7.732 16.278 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.387 -10.369 14.843 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.561 -9.799 16.280 1.00 0.00 H new ATOM 696 N GLU A 45 27.382 -8.977 11.719 1.00 0.00 N ATOM 697 CA GLU A 45 27.289 -9.200 10.281 1.00 0.00 C ATOM 698 C GLU A 45 25.856 -9.024 9.790 1.00 0.00 C ATOM 699 O GLU A 45 25.599 -8.241 8.878 1.00 0.00 O ATOM 700 CB GLU A 45 27.797 -10.600 9.926 1.00 0.00 C ATOM 701 CG GLU A 45 29.241 -10.842 10.335 1.00 0.00 C ATOM 702 CD GLU A 45 29.728 -12.231 9.982 1.00 0.00 C ATOM 703 OE1 GLU A 45 29.365 -13.194 10.693 1.00 0.00 O ATOM 704 OE2 GLU A 45 30.483 -12.364 8.995 1.00 0.00 O ATOM 0 H GLU A 45 27.676 -9.795 12.253 1.00 0.00 H new ATOM 0 HA GLU A 45 27.914 -8.458 9.784 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.161 -11.342 10.409 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.702 -10.751 8.851 1.00 0.00 H new ATOM 0 HG2 GLU A 45 29.880 -10.104 9.849 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.339 -10.690 11.410 1.00 0.00 H new ATOM 711 N THR A 46 24.925 -9.742 10.407 1.00 0.00 N ATOM 712 CA THR A 46 23.529 -9.685 10.002 1.00 0.00 C ATOM 713 C THR A 46 22.931 -8.299 10.248 1.00 0.00 C ATOM 714 O THR A 46 22.082 -7.837 9.481 1.00 0.00 O ATOM 715 CB THR A 46 22.703 -10.759 10.734 1.00 0.00 C ATOM 716 OG1 THR A 46 23.271 -12.052 10.478 1.00 0.00 O ATOM 717 CG2 THR A 46 21.249 -10.745 10.284 1.00 0.00 C ATOM 0 H THR A 46 25.113 -10.370 11.189 1.00 0.00 H new ATOM 0 HA THR A 46 23.491 -9.884 8.931 1.00 0.00 H new ATOM 0 HB THR A 46 22.729 -10.541 11.802 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.771 -12.352 11.266 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.695 -11.515 10.820 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.812 -9.769 10.496 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.198 -10.941 9.213 1.00 0.00 H new ATOM 725 N LEU A 47 23.390 -7.632 11.305 1.00 0.00 N ATOM 726 CA LEU A 47 22.940 -6.276 11.594 1.00 0.00 C ATOM 727 C LEU A 47 23.316 -5.341 10.447 1.00 0.00 C ATOM 728 O LEU A 47 22.512 -4.511 10.019 1.00 0.00 O ATOM 729 CB LEU A 47 23.541 -5.772 12.910 1.00 0.00 C ATOM 730 CG LEU A 47 23.069 -4.383 13.351 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.568 -4.378 13.599 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.808 -3.940 14.601 1.00 0.00 C ATOM 0 H LEU A 47 24.068 -8.006 11.969 1.00 0.00 H new ATOM 0 HA LEU A 47 21.855 -6.289 11.698 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.302 -6.487 13.698 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.627 -5.756 12.813 1.00 0.00 H new ATOM 0 HG LEU A 47 23.289 -3.680 12.548 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.254 -3.382 13.911 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.047 -4.652 12.682 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.326 -5.097 14.382 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.459 -2.951 14.899 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.618 -4.649 15.406 1.00 0.00 H new ATOM 0 HD23 LEU A 47 24.878 -3.901 14.396 1.00 0.00 H new ATOM 744 N ARG A 48 24.534 -5.497 9.936 1.00 0.00 N ATOM 745 CA ARG A 48 24.985 -4.703 8.802 1.00 0.00 C ATOM 746 C ARG A 48 24.164 -5.032 7.559 1.00 0.00 C ATOM 747 O ARG A 48 23.851 -4.150 6.761 1.00 0.00 O ATOM 748 CB ARG A 48 26.468 -4.947 8.518 1.00 0.00 C ATOM 749 CG ARG A 48 26.982 -4.143 7.338 1.00 0.00 C ATOM 750 CD ARG A 48 28.437 -4.451 7.033 1.00 0.00 C ATOM 751 NE ARG A 48 28.906 -3.711 5.865 1.00 0.00 N ATOM 752 CZ ARG A 48 30.110 -3.860 5.308 1.00 0.00 C ATOM 753 NH1 ARG A 48 30.997 -4.707 5.827 1.00 0.00 N ATOM 754 NH2 ARG A 48 30.428 -3.152 4.233 1.00 0.00 N ATOM 0 H ARG A 48 25.222 -6.163 10.288 1.00 0.00 H new ATOM 0 HA ARG A 48 24.846 -3.652 9.055 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.049 -4.694 9.405 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.626 -6.008 8.325 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.374 -4.358 6.460 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.873 -3.079 7.549 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.052 -4.198 7.896 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.555 -5.521 6.859 1.00 0.00 H new ATOM 0 HE ARG A 48 28.270 -3.033 5.446 1.00 0.00 H new ATOM 0 HH11 ARG A 48 30.759 -5.249 6.658 1.00 0.00 H new ATOM 0 HH12 ARG A 48 31.914 -4.814 5.394 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.754 -2.497 3.836 1.00 0.00 H new ATOM 0 HH22 ARG A 48 31.347 -3.262 3.803 1.00 0.00 H new ATOM 768 N VAL A 49 23.812 -6.305 7.408 1.00 0.00 N ATOM 769 CA VAL A 49 22.997 -6.745 6.280 1.00 0.00 C ATOM 770 C VAL A 49 21.653 -6.020 6.268 1.00 0.00 C ATOM 771 O VAL A 49 21.171 -5.606 5.214 1.00 0.00 O ATOM 772 CB VAL A 49 22.766 -8.275 6.302 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.853 -8.711 5.161 1.00 0.00 C ATOM 774 CG2 VAL A 49 24.092 -9.012 6.218 1.00 0.00 C ATOM 0 H VAL A 49 24.078 -7.050 8.052 1.00 0.00 H new ATOM 0 HA VAL A 49 23.546 -6.497 5.372 1.00 0.00 H new ATOM 0 HB VAL A 49 22.278 -8.526 7.244 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.709 -9.791 5.202 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.888 -8.212 5.256 1.00 0.00 H new ATOM 0 HG13 VAL A 49 22.308 -8.442 4.208 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.912 -10.087 6.235 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.600 -8.743 5.292 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.717 -8.735 7.067 1.00 0.00 H new ATOM 784 N TRP A 50 21.061 -5.853 7.446 1.00 0.00 N ATOM 785 CA TRP A 50 19.802 -5.127 7.574 1.00 0.00 C ATOM 786 C TRP A 50 19.957 -3.686 7.098 1.00 0.00 C ATOM 787 O TRP A 50 19.107 -3.165 6.371 1.00 0.00 O ATOM 788 CB TRP A 50 19.308 -5.152 9.020 1.00 0.00 C ATOM 789 CG TRP A 50 18.767 -6.483 9.438 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.221 -7.430 8.626 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.707 -7.008 10.769 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.813 -8.511 9.368 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.107 -8.280 10.688 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.102 -6.531 12.020 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.893 -9.075 11.813 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.891 -7.320 13.134 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.291 -8.581 13.025 1.00 0.00 C ATOM 0 H TRP A 50 21.433 -6.211 8.326 1.00 0.00 H new ATOM 0 HA TRP A 50 19.063 -5.623 6.945 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.129 -4.877 9.682 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.532 -4.397 9.145 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.123 -7.343 7.554 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.364 -9.349 8.998 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.565 -5.560 12.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.429 -10.047 11.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.194 -6.958 14.106 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.140 -9.174 13.915 1.00 0.00 H new ATOM 808 N VAL A 51 21.050 -3.052 7.503 1.00 0.00 N ATOM 809 CA VAL A 51 21.357 -1.699 7.058 1.00 0.00 C ATOM 810 C VAL A 51 21.529 -1.671 5.543 1.00 0.00 C ATOM 811 O VAL A 51 20.957 -0.826 4.856 1.00 0.00 O ATOM 812 CB VAL A 51 22.637 -1.158 7.733 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.936 0.263 7.276 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.510 -1.215 9.247 1.00 0.00 C ATOM 0 H VAL A 51 21.739 -3.453 8.139 1.00 0.00 H new ATOM 0 HA VAL A 51 20.522 -1.059 7.345 1.00 0.00 H new ATOM 0 HB VAL A 51 23.470 -1.793 7.432 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.842 0.620 7.766 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.079 0.275 6.196 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.101 0.913 7.539 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.422 -0.830 9.703 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.661 -0.609 9.564 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.356 -2.247 9.561 1.00 0.00 H new ATOM 824 N ARG A 52 22.289 -2.633 5.035 1.00 0.00 N ATOM 825 CA ARG A 52 22.563 -2.738 3.607 1.00 0.00 C ATOM 826 C ARG A 52 21.286 -2.929 2.797 1.00 0.00 C ATOM 827 O ARG A 52 21.116 -2.317 1.742 1.00 0.00 O ATOM 828 CB ARG A 52 23.527 -3.891 3.337 1.00 0.00 C ATOM 829 CG ARG A 52 24.964 -3.572 3.704 1.00 0.00 C ATOM 830 CD ARG A 52 25.476 -2.382 2.912 1.00 0.00 C ATOM 831 NE ARG A 52 25.299 -2.583 1.474 1.00 0.00 N ATOM 832 CZ ARG A 52 25.116 -1.600 0.597 1.00 0.00 C ATOM 833 NH1 ARG A 52 25.087 -0.338 0.997 1.00 0.00 N ATOM 834 NH2 ARG A 52 24.938 -1.886 -0.685 1.00 0.00 N ATOM 0 H ARG A 52 22.731 -3.359 5.598 1.00 0.00 H new ATOM 0 HA ARG A 52 23.021 -1.800 3.292 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.202 -4.766 3.899 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.479 -4.155 2.281 1.00 0.00 H new ATOM 0 HG2 ARG A 52 25.032 -3.360 4.771 1.00 0.00 H new ATOM 0 HG3 ARG A 52 25.594 -4.440 3.511 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.947 -1.481 3.223 1.00 0.00 H new ATOM 0 HD3 ARG A 52 26.532 -2.224 3.132 1.00 0.00 H new ATOM 0 HE ARG A 52 25.317 -3.540 1.121 1.00 0.00 H new ATOM 0 HH11 ARG A 52 25.206 -0.113 1.985 1.00 0.00 H new ATOM 0 HH12 ARG A 52 24.946 0.409 0.317 1.00 0.00 H new ATOM 0 HH21 ARG A 52 24.942 -2.857 -0.996 1.00 0.00 H new ATOM 0 HH22 ARG A 52 24.797 -1.135 -1.360 1.00 0.00 H new ATOM 848 N GLN A 53 20.389 -3.776 3.289 1.00 0.00 N ATOM 849 CA GLN A 53 19.128 -4.023 2.602 1.00 0.00 C ATOM 850 C GLN A 53 18.255 -2.777 2.612 1.00 0.00 C ATOM 851 O GLN A 53 17.425 -2.589 1.728 1.00 0.00 O ATOM 852 CB GLN A 53 18.381 -5.206 3.226 1.00 0.00 C ATOM 853 CG GLN A 53 19.113 -6.529 3.061 1.00 0.00 C ATOM 854 CD GLN A 53 19.382 -6.879 1.608 1.00 0.00 C ATOM 855 OE1 GLN A 53 20.412 -6.501 1.043 1.00 0.00 O ATOM 856 NE2 GLN A 53 18.465 -7.611 0.998 1.00 0.00 N ATOM 0 H GLN A 53 20.511 -4.300 4.156 1.00 0.00 H new ATOM 0 HA GLN A 53 19.357 -4.276 1.567 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.228 -5.012 4.288 1.00 0.00 H new ATOM 0 HB3 GLN A 53 17.394 -5.285 2.771 1.00 0.00 H new ATOM 0 HG2 GLN A 53 20.059 -6.484 3.600 1.00 0.00 H new ATOM 0 HG3 GLN A 53 18.523 -7.324 3.518 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.627 -7.903 1.502 1.00 0.00 H new ATOM 0 HE22 GLN A 53 18.595 -7.884 0.024 1.00 0.00 H new ATOM 865 N HIS A 54 18.460 -1.916 3.602 1.00 0.00 N ATOM 866 CA HIS A 54 17.759 -0.641 3.651 1.00 0.00 C ATOM 867 C HIS A 54 18.402 0.364 2.704 1.00 0.00 C ATOM 868 O HIS A 54 17.724 1.232 2.154 1.00 0.00 O ATOM 869 CB HIS A 54 17.717 -0.078 5.072 1.00 0.00 C ATOM 870 CG HIS A 54 16.523 -0.527 5.858 1.00 0.00 C ATOM 871 ND1 HIS A 54 16.315 -1.635 6.606 1.00 0.00 N flip ATOM 872 CD2 HIS A 54 15.355 0.198 5.927 1.00 0.00 C flip ATOM 873 CE1 HIS A 54 15.041 -1.556 7.113 1.00 0.00 C flip ATOM 874 NE2 HIS A 54 14.488 -0.435 6.689 1.00 0.00 N flip ATOM 0 H HIS A 54 19.103 -2.077 4.377 1.00 0.00 H new ATOM 0 HA HIS A 54 16.733 -0.819 3.330 1.00 0.00 H new ATOM 0 HB2 HIS A 54 18.623 -0.377 5.600 1.00 0.00 H new ATOM 0 HB3 HIS A 54 17.721 1.011 5.023 1.00 0.00 H new ATOM 0 HD1 HIS A 54 16.982 -2.390 6.764 1.00 0.00 H new ATOM 0 HD2 HIS A 54 15.177 1.141 5.432 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.570 -2.289 7.752 1.00 0.00 H new ATOM 883 N GLU A 55 19.712 0.244 2.504 1.00 0.00 N ATOM 884 CA GLU A 55 20.407 1.085 1.539 1.00 0.00 C ATOM 885 C GLU A 55 19.976 0.720 0.123 1.00 0.00 C ATOM 886 O GLU A 55 19.753 1.596 -0.711 1.00 0.00 O ATOM 887 CB GLU A 55 21.928 0.970 1.686 1.00 0.00 C ATOM 888 CG GLU A 55 22.453 1.499 3.012 1.00 0.00 C ATOM 889 CD GLU A 55 23.959 1.661 3.015 1.00 0.00 C ATOM 890 OE1 GLU A 55 24.443 2.723 2.571 1.00 0.00 O ATOM 891 OE2 GLU A 55 24.671 0.724 3.437 1.00 0.00 O ATOM 0 H GLU A 55 20.308 -0.423 2.994 1.00 0.00 H new ATOM 0 HA GLU A 55 20.136 2.122 1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 55 22.217 -0.076 1.582 1.00 0.00 H new ATOM 0 HB3 GLU A 55 22.406 1.515 0.872 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.987 2.461 3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.162 0.818 3.812 1.00 0.00 H new