USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=10 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 180:sc= 0.0272 USER MOD Set 1.2: A 46 THR OG1 : rot 180:sc= 0.0159 USER MOD Set 2.1: A 26 TYR OH : rot -105:sc= 0.433 USER MOD Set 2.2: A 35 SER OG : rot -104:sc= 1.61 USER MOD Set 3.1: A 23 GLN : amide:sc= 0.555 K(o=1.1,f=0.45) USER MOD Set 3.2: A 29 GLN : amide:sc= 0.507 K(o=1.1,f=0.45) USER MOD Single : A 13 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.11) USER MOD Single : A 18 MET CE :methyl -158:sc= -0.199 (180deg=-1.01) USER MOD Single : A 22 SER OG : rot 82:sc= 1.18 USER MOD Single : A 28 SER OG : rot -90:sc= 1.07 USER MOD Single : A 32 THR OG1 : rot 71:sc= 0.502 USER MOD Single : A 34 CYS SG : rot -80:sc= 0.86 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 180:sc= 0.0581 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.220 -4.852 14.492 1.00 0.00 N ATOM 154 CA GLU A 10 9.397 -3.536 15.091 1.00 0.00 C ATOM 155 C GLU A 10 10.825 -3.361 15.593 1.00 0.00 C ATOM 156 O GLU A 10 11.453 -2.337 15.344 1.00 0.00 O ATOM 157 CB GLU A 10 8.412 -3.326 16.236 1.00 0.00 C ATOM 158 CG GLU A 10 6.973 -3.182 15.783 1.00 0.00 C ATOM 159 CD GLU A 10 6.026 -2.939 16.938 1.00 0.00 C ATOM 160 OE1 GLU A 10 6.142 -1.883 17.593 1.00 0.00 O ATOM 161 OE2 GLU A 10 5.160 -3.803 17.195 1.00 0.00 O ATOM 0 HA GLU A 10 9.202 -2.788 14.322 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.484 -4.168 16.925 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.700 -2.434 16.792 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.899 -2.356 15.076 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.670 -4.084 15.252 1.00 0.00 H new ATOM 168 N VAL A 11 11.334 -4.377 16.280 1.00 0.00 N ATOM 169 CA VAL A 11 12.698 -4.354 16.793 1.00 0.00 C ATOM 170 C VAL A 11 13.701 -4.283 15.644 1.00 0.00 C ATOM 171 O VAL A 11 14.660 -3.515 15.688 1.00 0.00 O ATOM 172 CB VAL A 11 13.001 -5.599 17.656 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.428 -5.561 18.190 1.00 0.00 C ATOM 174 CG2 VAL A 11 12.011 -5.710 18.804 1.00 0.00 C ATOM 0 H VAL A 11 10.819 -5.231 16.495 1.00 0.00 H new ATOM 0 HA VAL A 11 12.793 -3.466 17.418 1.00 0.00 H new ATOM 0 HB VAL A 11 12.898 -6.479 17.021 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.614 -6.449 18.794 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.128 -5.536 17.355 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.563 -4.670 18.803 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.242 -6.593 19.399 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.080 -4.821 19.431 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.000 -5.795 18.406 1.00 0.00 H new ATOM 184 N ARG A 12 13.461 -5.082 14.612 1.00 0.00 N ATOM 185 CA ARG A 12 14.331 -5.110 13.441 1.00 0.00 C ATOM 186 C ARG A 12 14.363 -3.741 12.767 1.00 0.00 C ATOM 187 O ARG A 12 15.431 -3.228 12.436 1.00 0.00 O ATOM 188 CB ARG A 12 13.862 -6.184 12.451 1.00 0.00 C ATOM 189 CG ARG A 12 14.798 -6.368 11.266 1.00 0.00 C ATOM 190 CD ARG A 12 14.355 -7.512 10.366 1.00 0.00 C ATOM 191 NE ARG A 12 13.102 -7.228 9.668 1.00 0.00 N ATOM 192 CZ ARG A 12 12.417 -8.133 8.962 1.00 0.00 C ATOM 193 NH1 ARG A 12 12.836 -9.394 8.894 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.312 -7.769 8.331 1.00 0.00 N ATOM 0 H ARG A 12 12.668 -5.722 14.561 1.00 0.00 H new ATOM 0 HA ARG A 12 15.341 -5.358 13.767 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.764 -7.134 12.977 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.871 -5.919 12.083 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.837 -5.445 10.687 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.808 -6.561 11.628 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.136 -7.716 9.634 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.236 -8.415 10.965 1.00 0.00 H new ATOM 0 HE ARG A 12 12.728 -6.281 9.723 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.686 -9.676 9.383 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.308 -10.079 8.353 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.988 -6.803 8.385 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.784 -8.454 7.790 1.00 0.00 H new ATOM 208 N GLN A 13 13.189 -3.148 12.585 1.00 0.00 N ATOM 209 CA GLN A 13 13.079 -1.828 11.979 1.00 0.00 C ATOM 210 C GLN A 13 13.724 -0.780 12.881 1.00 0.00 C ATOM 211 O GLN A 13 14.423 0.122 12.412 1.00 0.00 O ATOM 212 CB GLN A 13 11.606 -1.479 11.739 1.00 0.00 C ATOM 213 CG GLN A 13 11.400 -0.235 10.887 1.00 0.00 C ATOM 214 CD GLN A 13 11.892 -0.417 9.463 1.00 0.00 C ATOM 215 OE1 GLN A 13 11.143 -0.852 8.588 1.00 0.00 O ATOM 216 NE2 GLN A 13 13.148 -0.083 9.219 1.00 0.00 N ATOM 0 H GLN A 13 12.296 -3.564 12.850 1.00 0.00 H new ATOM 0 HA GLN A 13 13.600 -1.837 11.022 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.116 -2.324 11.255 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.115 -1.334 12.701 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.340 0.020 10.872 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.923 0.605 11.344 1.00 0.00 H new ATOM 0 HE21 GLN A 13 13.736 0.274 9.972 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.528 -0.182 8.278 1.00 0.00 H new ATOM 225 N ARG A 14 13.486 -0.925 14.180 1.00 0.00 N ATOM 226 CA ARG A 14 14.045 -0.029 15.186 1.00 0.00 C ATOM 227 C ARG A 14 15.566 -0.066 15.129 1.00 0.00 C ATOM 228 O ARG A 14 16.225 0.966 15.193 1.00 0.00 O ATOM 229 CB ARG A 14 13.567 -0.453 16.581 1.00 0.00 C ATOM 230 CG ARG A 14 13.657 0.634 17.642 1.00 0.00 C ATOM 231 CD ARG A 14 12.652 1.745 17.381 1.00 0.00 C ATOM 232 NE ARG A 14 12.455 2.599 18.548 1.00 0.00 N ATOM 233 CZ ARG A 14 11.343 3.296 18.774 1.00 0.00 C ATOM 234 NH1 ARG A 14 10.342 3.253 17.908 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.232 4.024 19.873 1.00 0.00 N ATOM 0 H ARG A 14 12.901 -1.666 14.565 1.00 0.00 H new ATOM 0 HA ARG A 14 13.707 0.987 14.984 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.532 -0.787 16.509 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.157 -1.310 16.907 1.00 0.00 H new ATOM 0 HG2 ARG A 14 13.476 0.201 18.626 1.00 0.00 H new ATOM 0 HG3 ARG A 14 14.665 1.048 17.657 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.994 2.352 16.543 1.00 0.00 H new ATOM 0 HD3 ARG A 14 11.698 1.307 17.089 1.00 0.00 H new ATOM 0 HE ARG A 14 13.212 2.666 19.229 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.421 2.685 17.065 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.492 3.788 18.084 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.998 4.051 20.546 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.381 4.558 20.047 1.00 0.00 H new ATOM 249 N ALA A 15 16.108 -1.272 14.998 1.00 0.00 N ATOM 250 CA ALA A 15 17.548 -1.470 14.912 1.00 0.00 C ATOM 251 C ALA A 15 18.130 -0.753 13.702 1.00 0.00 C ATOM 252 O ALA A 15 19.139 -0.058 13.815 1.00 0.00 O ATOM 253 CB ALA A 15 17.873 -2.956 14.857 1.00 0.00 C ATOM 0 H ALA A 15 15.565 -2.134 14.949 1.00 0.00 H new ATOM 0 HA ALA A 15 18.003 -1.043 15.806 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.953 -3.090 14.793 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.500 -3.444 15.757 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.400 -3.400 13.981 1.00 0.00 H new ATOM 259 N VAL A 16 17.481 -0.914 12.554 1.00 0.00 N ATOM 260 CA VAL A 16 17.935 -0.280 11.319 1.00 0.00 C ATOM 261 C VAL A 16 18.033 1.233 11.491 1.00 0.00 C ATOM 262 O VAL A 16 19.050 1.844 11.149 1.00 0.00 O ATOM 263 CB VAL A 16 16.999 -0.607 10.134 1.00 0.00 C ATOM 264 CG1 VAL A 16 17.453 0.108 8.870 1.00 0.00 C ATOM 265 CG2 VAL A 16 16.935 -2.109 9.900 1.00 0.00 C ATOM 0 H VAL A 16 16.638 -1.479 12.452 1.00 0.00 H new ATOM 0 HA VAL A 16 18.924 -0.681 11.097 1.00 0.00 H new ATOM 0 HB VAL A 16 16.000 -0.253 10.386 1.00 0.00 H new ATOM 0 HG11 VAL A 16 16.778 -0.138 8.050 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.443 1.185 9.037 1.00 0.00 H new ATOM 0 HG13 VAL A 16 18.464 -0.210 8.615 1.00 0.00 H new ATOM 0 HG21 VAL A 16 16.271 -2.319 9.062 1.00 0.00 H new ATOM 0 HG22 VAL A 16 17.933 -2.485 9.675 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.555 -2.601 10.795 1.00 0.00 H new ATOM 275 N ARG A 17 16.987 1.837 12.046 1.00 0.00 N ATOM 276 CA ARG A 17 16.999 3.271 12.297 1.00 0.00 C ATOM 277 C ARG A 17 18.031 3.622 13.362 1.00 0.00 C ATOM 278 O ARG A 17 18.740 4.616 13.238 1.00 0.00 O ATOM 279 CB ARG A 17 15.624 3.774 12.733 1.00 0.00 C ATOM 280 CG ARG A 17 15.653 5.226 13.184 1.00 0.00 C ATOM 281 CD ARG A 17 14.332 5.675 13.775 1.00 0.00 C ATOM 282 NE ARG A 17 14.492 6.912 14.537 1.00 0.00 N ATOM 283 CZ ARG A 17 13.489 7.695 14.920 1.00 0.00 C ATOM 284 NH1 ARG A 17 12.246 7.426 14.544 1.00 0.00 N ATOM 285 NH2 ARG A 17 13.743 8.764 15.662 1.00 0.00 N ATOM 0 H ARG A 17 16.130 1.361 12.327 1.00 0.00 H new ATOM 0 HA ARG A 17 17.266 3.762 11.361 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.922 3.667 11.906 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.254 3.151 13.547 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.442 5.358 13.924 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.903 5.862 12.335 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.605 5.827 12.977 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.935 4.893 14.423 1.00 0.00 H new ATOM 0 HE ARG A 17 15.439 7.194 14.792 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.055 6.614 13.957 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.481 8.031 14.842 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.702 8.980 15.934 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.979 9.371 15.961 1.00 0.00 H new ATOM 299 N MET A 18 18.106 2.800 14.404 1.00 0.00 N ATOM 300 CA MET A 18 19.045 3.022 15.498 1.00 0.00 C ATOM 301 C MET A 18 20.475 3.094 14.979 1.00 0.00 C ATOM 302 O MET A 18 21.274 3.906 15.450 1.00 0.00 O ATOM 303 CB MET A 18 18.916 1.913 16.545 1.00 0.00 C ATOM 304 CG MET A 18 19.801 2.107 17.765 1.00 0.00 C ATOM 305 SD MET A 18 19.528 0.847 19.026 1.00 0.00 S ATOM 306 CE MET A 18 17.798 1.125 19.405 1.00 0.00 C ATOM 0 H MET A 18 17.524 1.969 14.514 1.00 0.00 H new ATOM 0 HA MET A 18 18.802 3.976 15.966 1.00 0.00 H new ATOM 0 HB2 MET A 18 17.877 1.853 16.869 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.161 0.958 16.080 1.00 0.00 H new ATOM 0 HG2 MET A 18 20.847 2.088 17.458 1.00 0.00 H new ATOM 0 HG3 MET A 18 19.613 3.091 18.193 1.00 0.00 H new ATOM 0 HE1 MET A 18 17.574 0.728 20.395 1.00 0.00 H new ATOM 0 HE2 MET A 18 17.589 2.195 19.387 1.00 0.00 H new ATOM 0 HE3 MET A 18 17.178 0.622 18.663 1.00 0.00 H new ATOM 316 N VAL A 19 20.788 2.252 14.000 1.00 0.00 N ATOM 317 CA VAL A 19 22.095 2.279 13.366 1.00 0.00 C ATOM 318 C VAL A 19 22.332 3.620 12.686 1.00 0.00 C ATOM 319 O VAL A 19 23.322 4.280 12.952 1.00 0.00 O ATOM 320 CB VAL A 19 22.265 1.146 12.331 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.613 1.257 11.629 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.126 -0.212 13.001 1.00 0.00 C ATOM 0 H VAL A 19 20.153 1.544 13.631 1.00 0.00 H new ATOM 0 HA VAL A 19 22.831 2.130 14.156 1.00 0.00 H new ATOM 0 HB VAL A 19 21.479 1.245 11.583 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.713 0.449 10.904 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.678 2.216 11.115 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.414 1.185 12.365 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.249 -0.999 12.257 1.00 0.00 H new ATOM 0 HG22 VAL A 19 22.891 -0.318 13.771 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.139 -0.294 13.456 1.00 0.00 H new ATOM 332 N LEU A 20 21.402 4.029 11.832 1.00 0.00 N ATOM 333 CA LEU A 20 21.533 5.286 11.097 1.00 0.00 C ATOM 334 C LEU A 20 21.577 6.484 12.053 1.00 0.00 C ATOM 335 O LEU A 20 22.399 7.394 11.899 1.00 0.00 O ATOM 336 CB LEU A 20 20.372 5.448 10.113 1.00 0.00 C ATOM 337 CG LEU A 20 20.257 4.347 9.051 1.00 0.00 C ATOM 338 CD1 LEU A 20 19.030 4.574 8.176 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.522 4.285 8.202 1.00 0.00 C ATOM 0 H LEU A 20 20.548 3.510 11.630 1.00 0.00 H new ATOM 0 HA LEU A 20 22.471 5.255 10.544 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.440 5.484 10.678 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.476 6.408 9.608 1.00 0.00 H new ATOM 0 HG LEU A 20 20.142 3.390 9.559 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.965 3.783 7.429 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.134 4.562 8.796 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.113 5.539 7.677 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.421 3.498 7.455 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.672 5.242 7.703 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.379 4.071 8.841 1.00 0.00 H new ATOM 351 N GLU A 21 20.697 6.460 13.050 1.00 0.00 N ATOM 352 CA GLU A 21 20.580 7.543 14.020 1.00 0.00 C ATOM 353 C GLU A 21 21.881 7.712 14.799 1.00 0.00 C ATOM 354 O GLU A 21 22.293 8.831 15.103 1.00 0.00 O ATOM 355 CB GLU A 21 19.406 7.259 14.966 1.00 0.00 C ATOM 356 CG GLU A 21 19.038 8.420 15.875 1.00 0.00 C ATOM 357 CD GLU A 21 17.698 8.215 16.560 1.00 0.00 C ATOM 358 OE1 GLU A 21 16.652 8.398 15.896 1.00 0.00 O ATOM 359 OE2 GLU A 21 17.677 7.871 17.760 1.00 0.00 O ATOM 0 H GLU A 21 20.046 5.690 13.208 1.00 0.00 H new ATOM 0 HA GLU A 21 20.388 8.477 13.492 1.00 0.00 H new ATOM 0 HB2 GLU A 21 18.533 6.988 14.372 1.00 0.00 H new ATOM 0 HB3 GLU A 21 19.653 6.395 15.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 19.814 8.547 16.630 1.00 0.00 H new ATOM 0 HG3 GLU A 21 19.008 9.340 15.291 1.00 0.00 H new ATOM 366 N SER A 22 22.535 6.599 15.097 1.00 0.00 N ATOM 367 CA SER A 22 23.800 6.631 15.812 1.00 0.00 C ATOM 368 C SER A 22 24.966 6.823 14.840 1.00 0.00 C ATOM 369 O SER A 22 26.028 7.311 15.219 1.00 0.00 O ATOM 370 CB SER A 22 23.983 5.338 16.606 1.00 0.00 C ATOM 371 OG SER A 22 22.835 5.065 17.390 1.00 0.00 O ATOM 0 H SER A 22 22.210 5.663 14.854 1.00 0.00 H new ATOM 0 HA SER A 22 23.787 7.474 16.502 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.168 4.509 15.923 1.00 0.00 H new ATOM 0 HB3 SER A 22 24.858 5.422 17.250 1.00 0.00 H new ATOM 0 HG SER A 22 22.152 4.636 16.832 1.00 0.00 H new ATOM 377 N GLN A 23 24.744 6.445 13.586 1.00 0.00 N ATOM 378 CA GLN A 23 25.756 6.540 12.538 1.00 0.00 C ATOM 379 C GLN A 23 26.216 7.978 12.358 1.00 0.00 C ATOM 380 O GLN A 23 27.407 8.241 12.185 1.00 0.00 O ATOM 381 CB GLN A 23 25.192 6.002 11.221 1.00 0.00 C ATOM 382 CG GLN A 23 26.136 6.135 10.039 1.00 0.00 C ATOM 383 CD GLN A 23 25.479 5.742 8.732 1.00 0.00 C ATOM 384 OE1 GLN A 23 24.896 6.576 8.037 1.00 0.00 O ATOM 385 NE2 GLN A 23 25.565 4.469 8.387 1.00 0.00 N ATOM 0 H GLN A 23 23.854 6.063 13.266 1.00 0.00 H new ATOM 0 HA GLN A 23 26.617 5.940 12.834 1.00 0.00 H new ATOM 0 HB2 GLN A 23 24.936 4.950 11.351 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.266 6.529 10.993 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.487 7.165 9.971 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.013 5.509 10.205 1.00 0.00 H new ATOM 0 HE21 GLN A 23 26.057 3.809 8.990 1.00 0.00 H new ATOM 0 HE22 GLN A 23 25.140 4.146 7.518 1.00 0.00 H new ATOM 394 N GLY A 24 25.262 8.898 12.396 1.00 0.00 N ATOM 395 CA GLY A 24 25.587 10.309 12.304 1.00 0.00 C ATOM 396 C GLY A 24 26.498 10.767 13.430 1.00 0.00 C ATOM 397 O GLY A 24 27.356 11.631 13.234 1.00 0.00 O ATOM 0 H GLY A 24 24.267 8.693 12.489 1.00 0.00 H new ATOM 0 HA2 GLY A 24 26.069 10.506 11.347 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.667 10.893 12.324 1.00 0.00 H new ATOM 401 N GLU A 25 26.325 10.167 14.601 1.00 0.00 N ATOM 402 CA GLU A 25 27.098 10.529 15.783 1.00 0.00 C ATOM 403 C GLU A 25 28.448 9.820 15.799 1.00 0.00 C ATOM 404 O GLU A 25 29.471 10.421 16.134 1.00 0.00 O ATOM 405 CB GLU A 25 26.314 10.169 17.045 1.00 0.00 C ATOM 406 CG GLU A 25 25.019 10.948 17.204 1.00 0.00 C ATOM 407 CD GLU A 25 25.263 12.429 17.402 1.00 0.00 C ATOM 408 OE1 GLU A 25 25.755 12.810 18.483 1.00 0.00 O ATOM 409 OE2 GLU A 25 24.976 13.217 16.478 1.00 0.00 O ATOM 0 H GLU A 25 25.649 9.420 14.758 1.00 0.00 H new ATOM 0 HA GLU A 25 27.277 11.604 15.754 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.087 9.103 17.029 1.00 0.00 H new ATOM 0 HB3 GLU A 25 26.944 10.347 17.916 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.397 10.799 16.322 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.463 10.556 18.056 1.00 0.00 H new ATOM 416 N TYR A 26 28.442 8.541 15.438 1.00 0.00 N ATOM 417 CA TYR A 26 29.651 7.723 15.469 1.00 0.00 C ATOM 418 C TYR A 26 30.692 8.184 14.457 1.00 0.00 C ATOM 419 O TYR A 26 30.398 8.920 13.515 1.00 0.00 O ATOM 420 CB TYR A 26 29.322 6.250 15.216 1.00 0.00 C ATOM 421 CG TYR A 26 28.950 5.470 16.459 1.00 0.00 C ATOM 422 CD1 TYR A 26 29.914 5.138 17.404 1.00 0.00 C ATOM 423 CD2 TYR A 26 27.649 5.035 16.672 1.00 0.00 C ATOM 424 CE1 TYR A 26 29.590 4.405 18.528 1.00 0.00 C ATOM 425 CE2 TYR A 26 27.315 4.305 17.798 1.00 0.00 C ATOM 426 CZ TYR A 26 28.291 3.988 18.719 1.00 0.00 C ATOM 427 OH TYR A 26 27.968 3.246 19.833 1.00 0.00 O ATOM 0 H TYR A 26 27.609 8.046 15.119 1.00 0.00 H new ATOM 0 HA TYR A 26 30.073 7.840 16.467 1.00 0.00 H new ATOM 0 HB2 TYR A 26 28.498 6.191 14.505 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.183 5.773 14.747 1.00 0.00 H new ATOM 0 HD1 TYR A 26 30.934 5.459 17.256 1.00 0.00 H new ATOM 0 HD2 TYR A 26 26.885 5.271 15.946 1.00 0.00 H new ATOM 0 HE1 TYR A 26 30.351 4.160 19.254 1.00 0.00 H new ATOM 0 HE2 TYR A 26 26.296 3.985 17.955 1.00 0.00 H new ATOM 0 HH TYR A 26 27.845 2.308 19.577 1.00 0.00 H new ATOM 437 N ASP A 27 31.917 7.731 14.670 1.00 0.00 N ATOM 438 CA ASP A 27 33.036 8.044 13.795 1.00 0.00 C ATOM 439 C ASP A 27 32.969 7.264 12.489 1.00 0.00 C ATOM 440 O ASP A 27 33.250 7.800 11.415 1.00 0.00 O ATOM 441 CB ASP A 27 34.346 7.735 14.524 1.00 0.00 C ATOM 442 CG ASP A 27 35.503 7.449 13.585 1.00 0.00 C ATOM 443 OD1 ASP A 27 36.107 8.406 13.059 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.821 6.257 13.388 1.00 0.00 O ATOM 0 H ASP A 27 32.165 7.133 15.458 1.00 0.00 H new ATOM 0 HA ASP A 27 32.988 9.104 13.544 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.606 8.579 15.163 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.196 6.875 15.177 1.00 0.00 H new ATOM 449 N SER A 28 32.579 6.002 12.575 1.00 0.00 N ATOM 450 CA SER A 28 32.619 5.125 11.420 1.00 0.00 C ATOM 451 C SER A 28 31.435 4.160 11.396 1.00 0.00 C ATOM 452 O SER A 28 30.755 3.963 12.410 1.00 0.00 O ATOM 453 CB SER A 28 33.944 4.360 11.409 1.00 0.00 C ATOM 454 OG SER A 28 34.336 3.994 12.726 1.00 0.00 O ATOM 0 H SER A 28 32.233 5.565 13.429 1.00 0.00 H new ATOM 0 HA SER A 28 32.545 5.738 10.521 1.00 0.00 H new ATOM 0 HB2 SER A 28 33.846 3.465 10.794 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.719 4.976 10.954 1.00 0.00 H new ATOM 0 HG SER A 28 34.885 4.707 13.114 1.00 0.00 H new ATOM 460 N GLN A 29 31.206 3.568 10.224 1.00 0.00 N ATOM 461 CA GLN A 29 30.116 2.622 10.010 1.00 0.00 C ATOM 462 C GLN A 29 30.245 1.421 10.943 1.00 0.00 C ATOM 463 O GLN A 29 29.310 1.082 11.670 1.00 0.00 O ATOM 464 CB GLN A 29 30.125 2.141 8.553 1.00 0.00 C ATOM 465 CG GLN A 29 29.002 1.172 8.221 1.00 0.00 C ATOM 466 CD GLN A 29 27.657 1.855 8.094 1.00 0.00 C ATOM 467 OE1 GLN A 29 26.933 2.021 9.076 1.00 0.00 O ATOM 468 NE2 GLN A 29 27.308 2.245 6.877 1.00 0.00 N ATOM 0 H GLN A 29 31.775 3.733 9.394 1.00 0.00 H new ATOM 0 HA GLN A 29 29.176 3.130 10.225 1.00 0.00 H new ATOM 0 HB2 GLN A 29 30.053 3.006 7.894 1.00 0.00 H new ATOM 0 HB3 GLN A 29 31.081 1.660 8.345 1.00 0.00 H new ATOM 0 HG2 GLN A 29 29.234 0.660 7.287 1.00 0.00 H new ATOM 0 HG3 GLN A 29 28.945 0.409 8.997 1.00 0.00 H new ATOM 0 HE21 GLN A 29 27.938 2.088 6.091 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.409 2.702 6.726 1.00 0.00 H new ATOM 477 N TRP A 30 31.416 0.793 10.933 1.00 0.00 N ATOM 478 CA TRP A 30 31.641 -0.424 11.702 1.00 0.00 C ATOM 479 C TRP A 30 31.502 -0.163 13.198 1.00 0.00 C ATOM 480 O TRP A 30 30.970 -0.998 13.932 1.00 0.00 O ATOM 481 CB TRP A 30 33.021 -1.005 11.389 1.00 0.00 C ATOM 482 CG TRP A 30 33.297 -2.300 12.091 1.00 0.00 C ATOM 483 CD1 TRP A 30 34.322 -2.561 12.952 1.00 0.00 C ATOM 484 CD2 TRP A 30 32.526 -3.506 12.008 1.00 0.00 C ATOM 485 NE1 TRP A 30 34.241 -3.855 13.404 1.00 0.00 N ATOM 486 CE2 TRP A 30 33.149 -4.455 12.839 1.00 0.00 C ATOM 487 CE3 TRP A 30 31.374 -3.876 11.308 1.00 0.00 C ATOM 488 CZ2 TRP A 30 32.656 -5.748 12.993 1.00 0.00 C ATOM 489 CZ3 TRP A 30 30.886 -5.160 11.462 1.00 0.00 C ATOM 490 CH2 TRP A 30 31.528 -6.082 12.298 1.00 0.00 C ATOM 0 H TRP A 30 32.226 1.108 10.399 1.00 0.00 H new ATOM 0 HA TRP A 30 30.880 -1.150 11.414 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.106 -1.158 10.313 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.784 -0.279 11.669 1.00 0.00 H new ATOM 0 HD1 TRP A 30 35.086 -1.853 13.237 1.00 0.00 H new ATOM 0 HE1 TRP A 30 34.890 -4.297 14.055 1.00 0.00 H new ATOM 0 HE3 TRP A 30 30.875 -3.172 10.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 33.147 -6.461 13.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 29.995 -5.457 10.929 1.00 0.00 H new ATOM 0 HH2 TRP A 30 31.123 -7.078 12.395 1.00 0.00 H new ATOM 501 N ALA A 31 31.955 1.009 13.638 1.00 0.00 N ATOM 502 CA ALA A 31 31.872 1.387 15.045 1.00 0.00 C ATOM 503 C ALA A 31 30.419 1.461 15.507 1.00 0.00 C ATOM 504 O ALA A 31 30.120 1.290 16.689 1.00 0.00 O ATOM 505 CB ALA A 31 32.570 2.717 15.277 1.00 0.00 C ATOM 0 H ALA A 31 32.384 1.714 13.038 1.00 0.00 H new ATOM 0 HA ALA A 31 32.375 0.619 15.633 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.500 2.986 16.331 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.619 2.632 14.993 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.093 3.489 14.673 1.00 0.00 H new ATOM 511 N THR A 32 29.522 1.704 14.564 1.00 0.00 N ATOM 512 CA THR A 32 28.103 1.779 14.864 1.00 0.00 C ATOM 513 C THR A 32 27.496 0.376 14.953 1.00 0.00 C ATOM 514 O THR A 32 26.750 0.064 15.882 1.00 0.00 O ATOM 515 CB THR A 32 27.363 2.593 13.782 1.00 0.00 C ATOM 516 OG1 THR A 32 28.041 3.841 13.562 1.00 0.00 O ATOM 517 CG2 THR A 32 25.924 2.860 14.192 1.00 0.00 C ATOM 0 H THR A 32 29.754 1.853 13.582 1.00 0.00 H new ATOM 0 HA THR A 32 27.989 2.278 15.826 1.00 0.00 H new ATOM 0 HB THR A 32 27.358 2.011 12.860 1.00 0.00 H new ATOM 0 HG1 THR A 32 28.891 3.675 13.104 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.424 3.435 13.413 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.404 1.912 14.333 1.00 0.00 H new ATOM 0 HG23 THR A 32 25.910 3.424 15.125 1.00 0.00 H new ATOM 525 N ILE A 33 27.851 -0.472 13.997 1.00 0.00 N ATOM 526 CA ILE A 33 27.292 -1.815 13.908 1.00 0.00 C ATOM 527 C ILE A 33 27.719 -2.688 15.088 1.00 0.00 C ATOM 528 O ILE A 33 26.887 -3.340 15.719 1.00 0.00 O ATOM 529 CB ILE A 33 27.708 -2.502 12.586 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.199 -1.698 11.387 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.180 -3.931 12.533 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.637 -2.258 10.048 1.00 0.00 C ATOM 0 H ILE A 33 28.529 -0.252 13.267 1.00 0.00 H new ATOM 0 HA ILE A 33 26.208 -1.706 13.933 1.00 0.00 H new ATOM 0 HB ILE A 33 28.797 -2.539 12.544 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.110 -1.665 11.419 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.551 -0.670 11.474 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.484 -4.396 11.595 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.586 -4.500 13.369 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.092 -3.919 12.597 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.239 -1.637 9.246 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.726 -2.265 9.995 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.262 -3.276 9.939 1.00 0.00 H new ATOM 544 N CYS A 34 29.009 -2.676 15.402 1.00 0.00 N ATOM 545 CA CYS A 34 29.560 -3.595 16.395 1.00 0.00 C ATOM 546 C CYS A 34 29.100 -3.269 17.816 1.00 0.00 C ATOM 547 O CYS A 34 29.189 -4.116 18.702 1.00 0.00 O ATOM 548 CB CYS A 34 31.088 -3.599 16.327 1.00 0.00 C ATOM 549 SG CYS A 34 31.845 -1.973 16.535 1.00 0.00 S ATOM 0 H CYS A 34 29.692 -2.043 14.986 1.00 0.00 H new ATOM 0 HA CYS A 34 29.181 -4.588 16.152 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.473 -4.267 17.098 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.396 -4.010 15.366 1.00 0.00 H new ATOM 0 HG CYS A 34 31.789 -1.321 15.412 1.00 0.00 H new ATOM 555 N SER A 35 28.610 -2.057 18.041 1.00 0.00 N ATOM 556 CA SER A 35 28.188 -1.654 19.374 1.00 0.00 C ATOM 557 C SER A 35 26.691 -1.897 19.588 1.00 0.00 C ATOM 558 O SER A 35 26.259 -2.230 20.692 1.00 0.00 O ATOM 559 CB SER A 35 28.541 -0.182 19.610 1.00 0.00 C ATOM 560 OG SER A 35 28.152 0.622 18.505 1.00 0.00 O ATOM 0 H SER A 35 28.496 -1.341 17.323 1.00 0.00 H new ATOM 0 HA SER A 35 28.721 -2.267 20.100 1.00 0.00 H new ATOM 0 HB2 SER A 35 28.046 0.173 20.514 1.00 0.00 H new ATOM 0 HB3 SER A 35 29.614 -0.084 19.775 1.00 0.00 H new ATOM 0 HG SER A 35 28.944 0.860 17.979 1.00 0.00 H new ATOM 566 N ILE A 36 25.910 -1.751 18.525 1.00 0.00 N ATOM 567 CA ILE A 36 24.463 -1.909 18.614 1.00 0.00 C ATOM 568 C ILE A 36 24.048 -3.379 18.520 1.00 0.00 C ATOM 569 O ILE A 36 23.108 -3.809 19.191 1.00 0.00 O ATOM 570 CB ILE A 36 23.747 -1.091 17.515 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.061 0.399 17.685 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.243 -1.327 17.553 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.452 1.279 16.612 1.00 0.00 C ATOM 0 H ILE A 36 26.253 -1.524 17.592 1.00 0.00 H new ATOM 0 HA ILE A 36 24.161 -1.530 19.590 1.00 0.00 H new ATOM 0 HB ILE A 36 24.114 -1.422 16.543 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.700 0.728 18.660 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.142 0.535 17.683 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.763 -0.740 16.770 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.037 -2.385 17.392 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.852 -1.025 18.524 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.718 2.319 16.800 1.00 0.00 H new ATOM 0 HD12 ILE A 36 23.832 0.978 15.636 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.367 1.174 16.627 1.00 0.00 H new ATOM 585 N ALA A 37 24.770 -4.147 17.709 1.00 0.00 N ATOM 586 CA ALA A 37 24.431 -5.551 17.457 1.00 0.00 C ATOM 587 C ALA A 37 24.257 -6.373 18.748 1.00 0.00 C ATOM 588 O ALA A 37 23.210 -7.000 18.932 1.00 0.00 O ATOM 589 CB ALA A 37 25.471 -6.194 16.550 1.00 0.00 C ATOM 0 H ALA A 37 25.599 -3.822 17.211 1.00 0.00 H new ATOM 0 HA ALA A 37 23.463 -5.553 16.956 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.205 -7.236 16.373 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.504 -5.661 15.600 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.450 -6.146 17.027 1.00 0.00 H new ATOM 595 N PRO A 38 25.250 -6.386 19.669 1.00 0.00 N ATOM 596 CA PRO A 38 25.150 -7.168 20.910 1.00 0.00 C ATOM 597 C PRO A 38 24.013 -6.685 21.803 1.00 0.00 C ATOM 598 O PRO A 38 23.499 -7.433 22.632 1.00 0.00 O ATOM 599 CB PRO A 38 26.501 -6.945 21.599 1.00 0.00 C ATOM 600 CG PRO A 38 27.019 -5.680 21.014 1.00 0.00 C ATOM 601 CD PRO A 38 26.534 -5.663 19.593 1.00 0.00 C ATOM 0 HA PRO A 38 24.935 -8.217 20.708 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.386 -6.863 22.680 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.182 -7.775 21.413 1.00 0.00 H new ATOM 0 HG2 PRO A 38 26.651 -4.814 21.564 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.108 -5.645 21.057 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.403 -4.646 19.224 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.236 -6.157 18.922 1.00 0.00 H new ATOM 609 N LYS A 39 23.611 -5.437 21.611 1.00 0.00 N ATOM 610 CA LYS A 39 22.539 -4.850 22.397 1.00 0.00 C ATOM 611 C LYS A 39 21.185 -5.325 21.879 1.00 0.00 C ATOM 612 O LYS A 39 20.181 -5.282 22.591 1.00 0.00 O ATOM 613 CB LYS A 39 22.638 -3.322 22.353 1.00 0.00 C ATOM 614 CG LYS A 39 21.681 -2.609 23.293 1.00 0.00 C ATOM 615 CD LYS A 39 21.973 -1.118 23.341 1.00 0.00 C ATOM 616 CE LYS A 39 21.094 -0.409 24.355 1.00 0.00 C ATOM 617 NZ LYS A 39 21.487 1.014 24.519 1.00 0.00 N ATOM 0 H LYS A 39 24.014 -4.810 20.914 1.00 0.00 H new ATOM 0 HA LYS A 39 22.636 -5.172 23.434 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.658 -3.028 22.599 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.447 -2.986 21.334 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.654 -2.772 22.964 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.766 -3.032 24.294 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.021 -0.960 23.594 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.814 -0.684 22.354 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.053 -0.465 24.037 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.162 -0.919 25.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.866 1.467 25.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.473 1.066 24.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 21.398 1.506 23.607 1.00 0.00 H new ATOM 631 N ILE A 40 21.167 -5.785 20.635 1.00 0.00 N ATOM 632 CA ILE A 40 19.966 -6.358 20.044 1.00 0.00 C ATOM 633 C ILE A 40 19.825 -7.813 20.472 1.00 0.00 C ATOM 634 O ILE A 40 18.729 -8.290 20.773 1.00 0.00 O ATOM 635 CB ILE A 40 20.007 -6.289 18.502 1.00 0.00 C ATOM 636 CG1 ILE A 40 20.260 -4.855 18.038 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.711 -6.823 17.906 1.00 0.00 C ATOM 638 CD1 ILE A 40 20.520 -4.740 16.551 1.00 0.00 C ATOM 0 H ILE A 40 21.975 -5.772 20.013 1.00 0.00 H new ATOM 0 HA ILE A 40 19.113 -5.777 20.394 1.00 0.00 H new ATOM 0 HB ILE A 40 20.828 -6.915 18.152 1.00 0.00 H new ATOM 0 HG12 ILE A 40 19.398 -4.240 18.297 1.00 0.00 H new ATOM 0 HG13 ILE A 40 21.115 -4.451 18.581 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.760 -6.766 16.819 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.572 -7.861 18.209 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.873 -6.225 18.263 1.00 0.00 H new ATOM 0 HD11 ILE A 40 20.691 -3.695 16.291 1.00 0.00 H new ATOM 0 HD12 ILE A 40 21.400 -5.328 16.289 1.00 0.00 H new ATOM 0 HD13 ILE A 40 19.657 -5.114 16.001 1.00 0.00 H new ATOM 650 N GLY A 41 20.951 -8.509 20.501 1.00 0.00 N ATOM 651 CA GLY A 41 20.954 -9.902 20.897 1.00 0.00 C ATOM 652 C GLY A 41 21.545 -10.795 19.832 1.00 0.00 C ATOM 653 O GLY A 41 21.796 -11.976 20.069 1.00 0.00 O ATOM 0 H GLY A 41 21.867 -8.132 20.256 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.523 -10.015 21.820 1.00 0.00 H new ATOM 0 HA3 GLY A 41 19.933 -10.220 21.110 1.00 0.00 H new ATOM 657 N CYS A 42 21.769 -10.229 18.659 1.00 0.00 N ATOM 658 CA CYS A 42 22.339 -10.971 17.550 1.00 0.00 C ATOM 659 C CYS A 42 23.790 -10.561 17.318 1.00 0.00 C ATOM 660 O CYS A 42 24.338 -9.739 18.054 1.00 0.00 O ATOM 661 CB CYS A 42 21.514 -10.732 16.287 1.00 0.00 C ATOM 662 SG CYS A 42 21.339 -8.986 15.842 1.00 0.00 S ATOM 0 H CYS A 42 21.563 -9.252 18.450 1.00 0.00 H new ATOM 0 HA CYS A 42 22.318 -12.033 17.793 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.978 -11.263 15.456 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.522 -11.162 16.426 1.00 0.00 H new ATOM 0 HG CYS A 42 20.627 -8.883 14.759 1.00 0.00 H new ATOM 668 N THR A 43 24.409 -11.132 16.299 1.00 0.00 N ATOM 669 CA THR A 43 25.778 -10.785 15.961 1.00 0.00 C ATOM 670 C THR A 43 25.817 -9.640 14.946 1.00 0.00 C ATOM 671 O THR A 43 24.804 -9.341 14.302 1.00 0.00 O ATOM 672 CB THR A 43 26.534 -12.007 15.405 1.00 0.00 C ATOM 673 OG1 THR A 43 25.709 -12.708 14.465 1.00 0.00 O ATOM 674 CG2 THR A 43 26.948 -12.941 16.534 1.00 0.00 C ATOM 0 H THR A 43 23.987 -11.836 15.693 1.00 0.00 H new ATOM 0 HA THR A 43 26.271 -10.457 16.876 1.00 0.00 H new ATOM 0 HB THR A 43 27.434 -11.657 14.899 1.00 0.00 H new ATOM 0 HG1 THR A 43 26.197 -13.482 14.115 1.00 0.00 H new ATOM 0 HG21 THR A 43 27.480 -13.798 16.121 1.00 0.00 H new ATOM 0 HG22 THR A 43 27.600 -12.408 17.226 1.00 0.00 H new ATOM 0 HG23 THR A 43 26.061 -13.287 17.064 1.00 0.00 H new ATOM 682 N PRO A 44 26.979 -8.968 14.804 1.00 0.00 N ATOM 683 CA PRO A 44 27.147 -7.862 13.853 1.00 0.00 C ATOM 684 C PRO A 44 26.801 -8.268 12.426 1.00 0.00 C ATOM 685 O PRO A 44 26.312 -7.452 11.645 1.00 0.00 O ATOM 686 CB PRO A 44 28.633 -7.512 13.961 1.00 0.00 C ATOM 687 CG PRO A 44 29.048 -8.002 15.303 1.00 0.00 C ATOM 688 CD PRO A 44 28.213 -9.224 15.570 1.00 0.00 C ATOM 0 HA PRO A 44 26.484 -7.028 14.083 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.210 -7.992 13.170 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.793 -6.438 13.866 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.111 -8.244 15.320 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.882 -7.241 16.066 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.713 -10.133 15.235 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.008 -9.346 16.634 1.00 0.00 H new ATOM 696 N GLU A 45 27.061 -9.532 12.101 1.00 0.00 N ATOM 697 CA GLU A 45 26.763 -10.088 10.780 1.00 0.00 C ATOM 698 C GLU A 45 25.325 -9.779 10.368 1.00 0.00 C ATOM 699 O GLU A 45 25.080 -9.245 9.285 1.00 0.00 O ATOM 700 CB GLU A 45 26.978 -11.604 10.799 1.00 0.00 C ATOM 701 CG GLU A 45 26.763 -12.286 9.455 1.00 0.00 C ATOM 702 CD GLU A 45 27.796 -11.883 8.427 1.00 0.00 C ATOM 703 OE1 GLU A 45 28.978 -12.246 8.597 1.00 0.00 O ATOM 704 OE2 GLU A 45 27.432 -11.216 7.439 1.00 0.00 O ATOM 0 H GLU A 45 27.484 -10.201 12.744 1.00 0.00 H new ATOM 0 HA GLU A 45 27.435 -9.629 10.055 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.993 -11.811 11.140 1.00 0.00 H new ATOM 0 HB3 GLU A 45 26.300 -12.046 11.530 1.00 0.00 H new ATOM 0 HG2 GLU A 45 26.794 -13.367 9.591 1.00 0.00 H new ATOM 0 HG3 GLU A 45 25.769 -12.040 9.082 1.00 0.00 H new ATOM 711 N THR A 46 24.388 -10.096 11.252 1.00 0.00 N ATOM 712 CA THR A 46 22.972 -9.898 10.985 1.00 0.00 C ATOM 713 C THR A 46 22.657 -8.421 10.749 1.00 0.00 C ATOM 714 O THR A 46 21.924 -8.070 9.821 1.00 0.00 O ATOM 715 CB THR A 46 22.129 -10.417 12.165 1.00 0.00 C ATOM 716 OG1 THR A 46 22.685 -11.650 12.649 1.00 0.00 O ATOM 717 CG2 THR A 46 20.687 -10.645 11.743 1.00 0.00 C ATOM 0 H THR A 46 24.588 -10.495 12.169 1.00 0.00 H new ATOM 0 HA THR A 46 22.722 -10.457 10.083 1.00 0.00 H new ATOM 0 HB THR A 46 22.145 -9.666 12.955 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.149 -11.978 13.401 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.112 -11.011 12.594 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.258 -9.706 11.392 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.655 -11.381 10.940 1.00 0.00 H new ATOM 725 N LEU A 47 23.240 -7.561 11.572 1.00 0.00 N ATOM 726 CA LEU A 47 22.968 -6.134 11.506 1.00 0.00 C ATOM 727 C LEU A 47 23.544 -5.528 10.227 1.00 0.00 C ATOM 728 O LEU A 47 22.936 -4.642 9.627 1.00 0.00 O ATOM 729 CB LEU A 47 23.533 -5.428 12.741 1.00 0.00 C ATOM 730 CG LEU A 47 23.146 -3.956 12.884 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.633 -3.805 12.957 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.799 -3.352 14.117 1.00 0.00 C ATOM 0 H LEU A 47 23.907 -7.829 12.296 1.00 0.00 H new ATOM 0 HA LEU A 47 21.888 -5.991 11.488 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.199 -5.963 13.630 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.620 -5.500 12.715 1.00 0.00 H new ATOM 0 HG LEU A 47 23.504 -3.420 12.005 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.377 -2.750 13.059 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.183 -4.201 12.047 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.254 -4.355 13.818 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.513 -2.304 14.204 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.470 -3.892 15.005 1.00 0.00 H new ATOM 0 HD23 LEU A 47 24.883 -3.426 14.028 1.00 0.00 H new ATOM 744 N ARG A 48 24.714 -6.019 9.811 1.00 0.00 N ATOM 745 CA ARG A 48 25.341 -5.574 8.564 1.00 0.00 C ATOM 746 C ARG A 48 24.383 -5.750 7.389 1.00 0.00 C ATOM 747 O ARG A 48 24.277 -4.880 6.522 1.00 0.00 O ATOM 748 CB ARG A 48 26.628 -6.358 8.292 1.00 0.00 C ATOM 749 CG ARG A 48 27.732 -6.111 9.309 1.00 0.00 C ATOM 750 CD ARG A 48 28.888 -7.092 9.144 1.00 0.00 C ATOM 751 NE ARG A 48 29.611 -6.902 7.889 1.00 0.00 N ATOM 752 CZ ARG A 48 29.499 -7.704 6.832 1.00 0.00 C ATOM 753 NH1 ARG A 48 28.699 -8.762 6.872 1.00 0.00 N ATOM 754 NH2 ARG A 48 30.200 -7.455 5.739 1.00 0.00 N ATOM 0 H ARG A 48 25.246 -6.725 10.320 1.00 0.00 H new ATOM 0 HA ARG A 48 25.585 -4.517 8.673 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.396 -7.423 8.275 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.997 -6.097 7.300 1.00 0.00 H new ATOM 0 HG2 ARG A 48 28.103 -5.092 9.202 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.324 -6.197 10.316 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.580 -6.977 9.979 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.504 -8.111 9.187 1.00 0.00 H new ATOM 0 HE ARG A 48 30.242 -6.104 7.818 1.00 0.00 H new ATOM 0 HH11 ARG A 48 28.165 -8.966 7.717 1.00 0.00 H new ATOM 0 HH12 ARG A 48 28.619 -9.372 6.058 1.00 0.00 H new ATOM 0 HH21 ARG A 48 30.825 -6.650 5.707 1.00 0.00 H new ATOM 0 HH22 ARG A 48 30.116 -8.068 4.928 1.00 0.00 H new ATOM 768 N VAL A 49 23.684 -6.881 7.379 1.00 0.00 N ATOM 769 CA VAL A 49 22.728 -7.192 6.324 1.00 0.00 C ATOM 770 C VAL A 49 21.552 -6.224 6.354 1.00 0.00 C ATOM 771 O VAL A 49 21.175 -5.661 5.327 1.00 0.00 O ATOM 772 CB VAL A 49 22.196 -8.636 6.445 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.249 -8.966 5.301 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.342 -9.630 6.489 1.00 0.00 C ATOM 0 H VAL A 49 23.764 -7.602 8.096 1.00 0.00 H new ATOM 0 HA VAL A 49 23.259 -7.092 5.377 1.00 0.00 H new ATOM 0 HB VAL A 49 21.640 -8.710 7.379 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.889 -9.989 5.410 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.403 -8.279 5.320 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.776 -8.866 4.352 1.00 0.00 H new ATOM 0 HG21 VAL A 49 22.944 -10.641 6.574 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.930 -9.548 5.575 1.00 0.00 H new ATOM 0 HG23 VAL A 49 23.976 -9.416 7.349 1.00 0.00 H new ATOM 784 N TRP A 50 20.989 -6.028 7.545 1.00 0.00 N ATOM 785 CA TRP A 50 19.822 -5.162 7.720 1.00 0.00 C ATOM 786 C TRP A 50 20.107 -3.746 7.224 1.00 0.00 C ATOM 787 O TRP A 50 19.311 -3.162 6.484 1.00 0.00 O ATOM 788 CB TRP A 50 19.394 -5.116 9.192 1.00 0.00 C ATOM 789 CG TRP A 50 18.918 -6.433 9.735 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.707 -7.587 9.036 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.583 -6.723 11.098 1.00 0.00 C ATOM 792 NE1 TRP A 50 18.276 -8.579 9.883 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.189 -8.074 11.155 1.00 0.00 C ATOM 794 CE3 TRP A 50 18.586 -5.972 12.276 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.798 -8.684 12.346 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.197 -6.577 13.455 1.00 0.00 C ATOM 797 CH2 TRP A 50 17.810 -7.923 13.483 1.00 0.00 C ATOM 0 H TRP A 50 21.323 -6.459 8.407 1.00 0.00 H new ATOM 0 HA TRP A 50 19.010 -5.583 7.126 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.235 -4.770 9.793 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.598 -4.380 9.305 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.857 -7.703 7.973 1.00 0.00 H new ATOM 0 HE1 TRP A 50 18.056 -9.537 9.610 1.00 0.00 H new ATOM 0 HE3 TRP A 50 18.888 -4.935 12.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.496 -9.721 12.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 18.191 -6.003 14.370 1.00 0.00 H new ATOM 0 HH2 TRP A 50 17.515 -8.369 14.421 1.00 0.00 H new ATOM 808 N VAL A 51 21.251 -3.203 7.626 1.00 0.00 N ATOM 809 CA VAL A 51 21.636 -1.853 7.237 1.00 0.00 C ATOM 810 C VAL A 51 21.823 -1.751 5.725 1.00 0.00 C ATOM 811 O VAL A 51 21.305 -0.831 5.086 1.00 0.00 O ATOM 812 CB VAL A 51 22.937 -1.412 7.940 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.328 0.000 7.522 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.785 -1.507 9.451 1.00 0.00 C ATOM 0 H VAL A 51 21.928 -3.679 8.222 1.00 0.00 H new ATOM 0 HA VAL A 51 20.827 -1.191 7.546 1.00 0.00 H new ATOM 0 HB VAL A 51 23.737 -2.086 7.633 1.00 0.00 H new ATOM 0 HG11 VAL A 51 24.248 0.288 8.031 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.485 0.030 6.444 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.531 0.693 7.792 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.712 -1.192 9.930 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.970 -0.860 9.776 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.564 -2.537 9.730 1.00 0.00 H new ATOM 824 N ARG A 52 22.546 -2.711 5.157 1.00 0.00 N ATOM 825 CA ARG A 52 22.852 -2.697 3.731 1.00 0.00 C ATOM 826 C ARG A 52 21.579 -2.851 2.902 1.00 0.00 C ATOM 827 O ARG A 52 21.432 -2.225 1.856 1.00 0.00 O ATOM 828 CB ARG A 52 23.841 -3.809 3.380 1.00 0.00 C ATOM 829 CG ARG A 52 24.323 -3.757 1.938 1.00 0.00 C ATOM 830 CD ARG A 52 25.206 -4.943 1.599 1.00 0.00 C ATOM 831 NE ARG A 52 26.412 -4.987 2.414 1.00 0.00 N ATOM 832 CZ ARG A 52 27.477 -5.722 2.110 1.00 0.00 C ATOM 833 NH1 ARG A 52 27.501 -6.430 0.985 1.00 0.00 N ATOM 834 NH2 ARG A 52 28.524 -5.734 2.916 1.00 0.00 N ATOM 0 H ARG A 52 22.931 -3.509 5.663 1.00 0.00 H new ATOM 0 HA ARG A 52 23.307 -1.735 3.495 1.00 0.00 H new ATOM 0 HB2 ARG A 52 24.702 -3.743 4.045 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.370 -4.775 3.563 1.00 0.00 H new ATOM 0 HG2 ARG A 52 23.464 -3.739 1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 52 24.876 -2.832 1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.642 -5.865 1.740 1.00 0.00 H new ATOM 0 HD3 ARG A 52 25.484 -4.897 0.546 1.00 0.00 H new ATOM 0 HE ARG A 52 26.441 -4.424 3.264 1.00 0.00 H new ATOM 0 HH11 ARG A 52 26.701 -6.410 0.353 1.00 0.00 H new ATOM 0 HH12 ARG A 52 28.320 -6.993 0.754 1.00 0.00 H new ATOM 0 HH21 ARG A 52 28.515 -5.179 3.772 1.00 0.00 H new ATOM 0 HH22 ARG A 52 29.341 -6.298 2.682 1.00 0.00 H new ATOM 848 N GLN A 53 20.663 -3.683 3.380 1.00 0.00 N ATOM 849 CA GLN A 53 19.387 -3.891 2.706 1.00 0.00 C ATOM 850 C GLN A 53 18.635 -2.570 2.561 1.00 0.00 C ATOM 851 O GLN A 53 18.198 -2.205 1.469 1.00 0.00 O ATOM 852 CB GLN A 53 18.534 -4.888 3.495 1.00 0.00 C ATOM 853 CG GLN A 53 17.193 -5.196 2.844 1.00 0.00 C ATOM 854 CD GLN A 53 16.255 -5.927 3.782 1.00 0.00 C ATOM 855 OE1 GLN A 53 15.481 -5.305 4.510 1.00 0.00 O ATOM 856 NE2 GLN A 53 16.319 -7.248 3.786 1.00 0.00 N ATOM 0 H GLN A 53 20.780 -4.227 4.235 1.00 0.00 H new ATOM 0 HA GLN A 53 19.583 -4.293 1.712 1.00 0.00 H new ATOM 0 HB2 GLN A 53 19.092 -5.817 3.613 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.360 -4.492 4.495 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.727 -4.266 2.519 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.355 -5.800 1.951 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.973 -7.729 3.168 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.714 -7.786 4.407 1.00 0.00 H new ATOM 865 N HIS A 54 18.510 -1.847 3.669 1.00 0.00 N ATOM 866 CA HIS A 54 17.794 -0.578 3.682 1.00 0.00 C ATOM 867 C HIS A 54 18.545 0.457 2.847 1.00 0.00 C ATOM 868 O HIS A 54 17.935 1.302 2.196 1.00 0.00 O ATOM 869 CB HIS A 54 17.628 -0.084 5.124 1.00 0.00 C ATOM 870 CG HIS A 54 16.643 1.036 5.289 1.00 0.00 C ATOM 871 ND1 HIS A 54 15.339 0.835 5.685 1.00 0.00 N ATOM 872 CD2 HIS A 54 16.778 2.375 5.129 1.00 0.00 C ATOM 873 CE1 HIS A 54 14.717 1.997 5.758 1.00 0.00 C ATOM 874 NE2 HIS A 54 15.567 2.950 5.429 1.00 0.00 N ATOM 0 H HIS A 54 18.897 -2.120 4.572 1.00 0.00 H new ATOM 0 HA HIS A 54 16.805 -0.724 3.247 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.315 -0.921 5.748 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.598 0.245 5.496 1.00 0.00 H new ATOM 0 HD2 HIS A 54 17.674 2.895 4.822 1.00 0.00 H new ATOM 0 HE1 HIS A 54 13.685 2.143 6.040 1.00 0.00 H new ATOM 0 HE2 HIS A 54 15.360 3.948 5.402 1.00 0.00 H new ATOM 883 N GLU A 55 19.870 0.370 2.861 1.00 0.00 N ATOM 884 CA GLU A 55 20.715 1.289 2.108 1.00 0.00 C ATOM 885 C GLU A 55 20.580 1.045 0.604 1.00 0.00 C ATOM 886 O GLU A 55 20.621 1.982 -0.197 1.00 0.00 O ATOM 887 CB GLU A 55 22.172 1.126 2.557 1.00 0.00 C ATOM 888 CG GLU A 55 23.151 2.061 1.864 1.00 0.00 C ATOM 889 CD GLU A 55 24.552 1.955 2.435 1.00 0.00 C ATOM 890 OE1 GLU A 55 25.273 0.995 2.092 1.00 0.00 O ATOM 891 OE2 GLU A 55 24.936 2.827 3.246 1.00 0.00 O ATOM 0 H GLU A 55 20.385 -0.333 3.390 1.00 0.00 H new ATOM 0 HA GLU A 55 20.393 2.311 2.306 1.00 0.00 H new ATOM 0 HB2 GLU A 55 22.229 1.293 3.633 1.00 0.00 H new ATOM 0 HB3 GLU A 55 22.482 0.097 2.377 1.00 0.00 H new ATOM 0 HG2 GLU A 55 23.177 1.831 0.799 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.799 3.088 1.960 1.00 0.00 H new