USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=13 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= 1.01 USER MOD Set 1.2: A 46 THR OG1 : rot 115:sc= 1.02 USER MOD Set 2.1: A 23 GLN :FLIP amide:sc= -0.675 F(o=-2.1!,f=-0.94) USER MOD Set 2.2: A 29 GLN :FLIP amide:sc= -0.269 F(o=-2.6,f=-0.94) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0218 F(o=-1.4!,f=-0.022) USER MOD Single : A 18 MET CE :methyl 139:sc= -0.204 (180deg=-2.52!) USER MOD Single : A 22 SER OG : rot 74:sc= 1.24 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 34:sc= 0.902 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 34 CYS SG : rot 78:sc= 1.25 USER MOD Single : A 35 SER OG : rot -88:sc= 1.24 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 2:sc= 0.168 USER MOD Single : A 53 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.41) USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.688 -4.143 12.029 1.00 0.00 N ATOM 154 CA GLU A 10 9.905 -3.013 12.921 1.00 0.00 C ATOM 155 C GLU A 10 11.183 -3.196 13.729 1.00 0.00 C ATOM 156 O GLU A 10 11.940 -2.249 13.915 1.00 0.00 O ATOM 157 CB GLU A 10 8.718 -2.856 13.861 1.00 0.00 C ATOM 158 CG GLU A 10 7.401 -2.687 13.136 1.00 0.00 C ATOM 159 CD GLU A 10 6.223 -2.797 14.071 1.00 0.00 C ATOM 160 OE1 GLU A 10 5.795 -3.933 14.349 1.00 0.00 O ATOM 161 OE2 GLU A 10 5.727 -1.753 14.536 1.00 0.00 O ATOM 0 HA GLU A 10 10.007 -2.113 12.314 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.659 -3.730 14.510 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.884 -1.992 14.505 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.382 -1.716 12.641 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.317 -3.444 12.356 1.00 0.00 H new ATOM 168 N VAL A 11 11.423 -4.419 14.189 1.00 0.00 N ATOM 169 CA VAL A 11 12.624 -4.731 14.957 1.00 0.00 C ATOM 170 C VAL A 11 13.860 -4.581 14.078 1.00 0.00 C ATOM 171 O VAL A 11 14.873 -4.021 14.499 1.00 0.00 O ATOM 172 CB VAL A 11 12.574 -6.163 15.534 1.00 0.00 C ATOM 173 CG1 VAL A 11 13.827 -6.473 16.341 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.326 -6.349 16.385 1.00 0.00 C ATOM 0 H VAL A 11 10.800 -5.213 14.043 1.00 0.00 H new ATOM 0 HA VAL A 11 12.675 -4.029 15.790 1.00 0.00 H new ATOM 0 HB VAL A 11 12.533 -6.864 14.700 1.00 0.00 H new ATOM 0 HG11 VAL A 11 13.764 -7.487 16.735 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.704 -6.387 15.699 1.00 0.00 H new ATOM 0 HG13 VAL A 11 13.911 -5.767 17.167 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.306 -7.363 16.784 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.337 -5.635 17.209 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.440 -6.182 15.773 1.00 0.00 H new ATOM 184 N ARG A 12 13.758 -5.067 12.844 1.00 0.00 N ATOM 185 CA ARG A 12 14.835 -4.914 11.871 1.00 0.00 C ATOM 186 C ARG A 12 15.074 -3.432 11.583 1.00 0.00 C ATOM 187 O ARG A 12 16.213 -2.987 11.461 1.00 0.00 O ATOM 188 CB ARG A 12 14.495 -5.651 10.573 1.00 0.00 C ATOM 189 CG ARG A 12 14.217 -7.136 10.768 1.00 0.00 C ATOM 190 CD ARG A 12 13.755 -7.801 9.479 1.00 0.00 C ATOM 191 NE ARG A 12 14.814 -7.873 8.472 1.00 0.00 N ATOM 192 CZ ARG A 12 14.703 -7.390 7.232 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.594 -6.771 6.843 1.00 0.00 N ATOM 194 NH2 ARG A 12 15.697 -7.544 6.370 1.00 0.00 N ATOM 0 H ARG A 12 12.942 -5.569 12.495 1.00 0.00 H new ATOM 0 HA ARG A 12 15.744 -5.347 12.289 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.622 -5.183 10.118 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.321 -5.534 9.872 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.119 -7.630 11.128 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.455 -7.265 11.536 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.401 -8.808 9.701 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.909 -7.247 9.072 1.00 0.00 H new ATOM 0 HE ARG A 12 15.693 -8.320 8.734 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.816 -6.661 7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.520 -6.406 5.893 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.547 -8.031 6.653 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.612 -7.175 5.423 1.00 0.00 H new ATOM 208 N GLN A 13 13.983 -2.678 11.496 1.00 0.00 N ATOM 209 CA GLN A 13 14.043 -1.241 11.245 1.00 0.00 C ATOM 210 C GLN A 13 14.662 -0.505 12.433 1.00 0.00 C ATOM 211 O GLN A 13 15.426 0.441 12.250 1.00 0.00 O ATOM 212 CB GLN A 13 12.639 -0.701 10.967 1.00 0.00 C ATOM 213 CG GLN A 13 12.606 0.771 10.582 1.00 0.00 C ATOM 214 CD GLN A 13 11.192 1.283 10.383 1.00 0.00 C ATOM 215 OE1 GLN A 13 10.251 0.714 11.120 1.00 0.00 O flip ATOM 216 NE2 GLN A 13 10.951 2.186 9.580 1.00 0.00 N flip ATOM 0 H GLN A 13 13.036 -3.043 11.597 1.00 0.00 H new ATOM 0 HA GLN A 13 14.673 -1.071 10.372 1.00 0.00 H new ATOM 0 HB2 GLN A 13 12.188 -1.286 10.165 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.022 -0.848 11.854 1.00 0.00 H new ATOM 0 HG2 GLN A 13 13.097 1.358 11.358 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.175 0.917 9.664 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.707 2.596 9.032 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.995 2.523 9.463 1.00 0.00 H new ATOM 225 N ARG A 14 14.322 -0.943 13.647 1.00 0.00 N ATOM 226 CA ARG A 14 14.916 -0.389 14.864 1.00 0.00 C ATOM 227 C ARG A 14 16.430 -0.510 14.818 1.00 0.00 C ATOM 228 O ARG A 14 17.147 0.428 15.165 1.00 0.00 O ATOM 229 CB ARG A 14 14.375 -1.103 16.108 1.00 0.00 C ATOM 230 CG ARG A 14 12.965 -0.688 16.484 1.00 0.00 C ATOM 231 CD ARG A 14 12.933 0.725 17.049 1.00 0.00 C ATOM 232 NE ARG A 14 11.566 1.233 17.178 1.00 0.00 N ATOM 233 CZ ARG A 14 10.871 1.242 18.316 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.406 0.764 19.434 1.00 0.00 N ATOM 235 NH2 ARG A 14 9.640 1.733 18.333 1.00 0.00 N ATOM 0 H ARG A 14 13.637 -1.681 13.813 1.00 0.00 H new ATOM 0 HA ARG A 14 14.645 0.665 14.922 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.394 -2.179 15.935 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.040 -0.903 16.949 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.321 -0.745 15.606 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.563 -1.385 17.220 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.418 0.736 18.025 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.506 1.388 16.401 1.00 0.00 H new ATOM 0 HE ARG A 14 11.115 1.605 16.342 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.354 0.387 19.425 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.869 0.774 20.301 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.227 2.103 17.477 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.106 1.741 19.202 1.00 0.00 H new ATOM 249 N ALA A 15 16.900 -1.669 14.376 1.00 0.00 N ATOM 250 CA ALA A 15 18.323 -1.912 14.212 1.00 0.00 C ATOM 251 C ALA A 15 18.920 -0.936 13.207 1.00 0.00 C ATOM 252 O ALA A 15 19.880 -0.229 13.509 1.00 0.00 O ATOM 253 CB ALA A 15 18.554 -3.349 13.769 1.00 0.00 C ATOM 0 H ALA A 15 16.309 -2.461 14.123 1.00 0.00 H new ATOM 0 HA ALA A 15 18.820 -1.756 15.169 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.623 -3.525 13.648 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.157 -4.030 14.522 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.048 -3.523 12.820 1.00 0.00 H new ATOM 259 N VAL A 16 18.320 -0.891 12.021 1.00 0.00 N ATOM 260 CA VAL A 16 18.781 -0.010 10.951 1.00 0.00 C ATOM 261 C VAL A 16 18.829 1.443 11.416 1.00 0.00 C ATOM 262 O VAL A 16 19.847 2.121 11.265 1.00 0.00 O ATOM 263 CB VAL A 16 17.871 -0.106 9.705 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.379 0.794 8.587 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.772 -1.540 9.220 1.00 0.00 C ATOM 0 H VAL A 16 17.508 -1.458 11.775 1.00 0.00 H new ATOM 0 HA VAL A 16 19.785 -0.340 10.685 1.00 0.00 H new ATOM 0 HB VAL A 16 16.876 0.233 9.993 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.721 0.707 7.723 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.393 1.828 8.930 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.388 0.492 8.306 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.127 -1.584 8.343 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.765 -1.905 8.959 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.353 -2.163 10.010 1.00 0.00 H new ATOM 275 N ARG A 17 17.724 1.907 11.988 1.00 0.00 N ATOM 276 CA ARG A 17 17.620 3.284 12.444 1.00 0.00 C ATOM 277 C ARG A 17 18.675 3.599 13.487 1.00 0.00 C ATOM 278 O ARG A 17 19.425 4.556 13.338 1.00 0.00 O ATOM 279 CB ARG A 17 16.241 3.575 13.033 1.00 0.00 C ATOM 280 CG ARG A 17 16.172 4.929 13.727 1.00 0.00 C ATOM 281 CD ARG A 17 14.864 5.117 14.466 1.00 0.00 C ATOM 282 NE ARG A 17 14.854 6.343 15.261 1.00 0.00 N ATOM 283 CZ ARG A 17 13.788 7.128 15.395 1.00 0.00 C ATOM 284 NH1 ARG A 17 12.690 6.896 14.681 1.00 0.00 N ATOM 285 NH2 ARG A 17 13.822 8.168 16.215 1.00 0.00 N ATOM 0 H ARG A 17 16.887 1.347 12.146 1.00 0.00 H new ATOM 0 HA ARG A 17 17.776 3.916 11.569 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.496 3.541 12.238 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.982 2.792 13.746 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.002 5.021 14.428 1.00 0.00 H new ATOM 0 HG3 ARG A 17 16.289 5.722 12.989 1.00 0.00 H new ATOM 0 HD2 ARG A 17 14.043 5.144 13.749 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.690 4.261 15.118 1.00 0.00 H new ATOM 0 HE ARG A 17 15.713 6.612 15.740 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.663 6.114 14.027 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.875 7.501 14.787 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.668 8.370 16.747 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.002 8.766 16.314 1.00 0.00 H new ATOM 299 N MET A 18 18.737 2.788 14.536 1.00 0.00 N ATOM 300 CA MET A 18 19.617 3.068 15.661 1.00 0.00 C ATOM 301 C MET A 18 21.079 3.107 15.221 1.00 0.00 C ATOM 302 O MET A 18 21.876 3.872 15.765 1.00 0.00 O ATOM 303 CB MET A 18 19.399 2.043 16.777 1.00 0.00 C ATOM 304 CG MET A 18 20.206 2.326 18.034 1.00 0.00 C ATOM 305 SD MET A 18 19.549 1.485 19.492 1.00 0.00 S ATOM 306 CE MET A 18 19.522 -0.216 18.931 1.00 0.00 C ATOM 0 H MET A 18 18.189 1.933 14.630 1.00 0.00 H new ATOM 0 HA MET A 18 19.369 4.055 16.053 1.00 0.00 H new ATOM 0 HB2 MET A 18 18.340 2.019 17.034 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.659 1.052 16.404 1.00 0.00 H new ATOM 0 HG2 MET A 18 21.238 2.015 17.875 1.00 0.00 H new ATOM 0 HG3 MET A 18 20.221 3.401 18.216 1.00 0.00 H new ATOM 0 HE1 MET A 18 19.858 -0.870 19.736 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.507 -0.488 18.643 1.00 0.00 H new ATOM 0 HE3 MET A 18 20.185 -0.327 18.073 1.00 0.00 H new ATOM 316 N VAL A 19 21.427 2.302 14.220 1.00 0.00 N ATOM 317 CA VAL A 19 22.778 2.322 13.671 1.00 0.00 C ATOM 318 C VAL A 19 23.067 3.662 12.998 1.00 0.00 C ATOM 319 O VAL A 19 24.084 4.290 13.273 1.00 0.00 O ATOM 320 CB VAL A 19 23.014 1.173 12.664 1.00 0.00 C ATOM 321 CG1 VAL A 19 24.368 1.316 11.979 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.923 -0.171 13.365 1.00 0.00 C ATOM 0 H VAL A 19 20.797 1.633 13.776 1.00 0.00 H new ATOM 0 HA VAL A 19 23.462 2.181 14.508 1.00 0.00 H new ATOM 0 HB VAL A 19 22.237 1.228 11.901 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.509 0.495 11.276 1.00 0.00 H new ATOM 0 HG12 VAL A 19 24.406 2.264 11.442 1.00 0.00 H new ATOM 0 HG13 VAL A 19 25.159 1.291 12.728 1.00 0.00 H new ATOM 0 HG21 VAL A 19 23.091 -0.970 12.643 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.679 -0.225 14.148 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.933 -0.284 13.807 1.00 0.00 H new ATOM 332 N LEU A 20 22.159 4.105 12.134 1.00 0.00 N ATOM 333 CA LEU A 20 22.338 5.365 11.412 1.00 0.00 C ATOM 334 C LEU A 20 22.243 6.554 12.367 1.00 0.00 C ATOM 335 O LEU A 20 23.025 7.505 12.286 1.00 0.00 O ATOM 336 CB LEU A 20 21.287 5.501 10.306 1.00 0.00 C ATOM 337 CG LEU A 20 21.241 4.342 9.306 1.00 0.00 C ATOM 338 CD1 LEU A 20 20.156 4.581 8.270 1.00 0.00 C ATOM 339 CD2 LEU A 20 22.592 4.154 8.630 1.00 0.00 C ATOM 0 H LEU A 20 21.293 3.613 11.915 1.00 0.00 H new ATOM 0 HA LEU A 20 23.330 5.358 10.960 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.305 5.599 10.769 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.475 6.425 9.759 1.00 0.00 H new ATOM 0 HG LEU A 20 21.006 3.429 9.853 1.00 0.00 H new ATOM 0 HD11 LEU A 20 20.135 3.749 7.566 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.189 4.660 8.767 1.00 0.00 H new ATOM 0 HD13 LEU A 20 20.364 5.506 7.732 1.00 0.00 H new ATOM 0 HD21 LEU A 20 22.534 3.325 7.925 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.862 5.066 8.097 1.00 0.00 H new ATOM 0 HD23 LEU A 20 23.349 3.936 9.384 1.00 0.00 H new ATOM 351 N GLU A 21 21.284 6.479 13.278 1.00 0.00 N ATOM 352 CA GLU A 21 21.054 7.527 14.257 1.00 0.00 C ATOM 353 C GLU A 21 22.304 7.749 15.105 1.00 0.00 C ATOM 354 O GLU A 21 22.741 8.882 15.311 1.00 0.00 O ATOM 355 CB GLU A 21 19.868 7.139 15.143 1.00 0.00 C ATOM 356 CG GLU A 21 19.335 8.270 16.000 1.00 0.00 C ATOM 357 CD GLU A 21 18.234 7.815 16.939 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.089 7.611 16.480 1.00 0.00 O ATOM 359 OE2 GLU A 21 18.511 7.652 18.145 1.00 0.00 O ATOM 0 H GLU A 21 20.644 5.689 13.358 1.00 0.00 H new ATOM 0 HA GLU A 21 20.827 8.459 13.740 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.062 6.767 14.510 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.168 6.317 15.792 1.00 0.00 H new ATOM 0 HG2 GLU A 21 20.152 8.697 16.582 1.00 0.00 H new ATOM 0 HG3 GLU A 21 18.955 9.062 15.355 1.00 0.00 H new ATOM 366 N SER A 22 22.893 6.655 15.568 1.00 0.00 N ATOM 367 CA SER A 22 24.099 6.720 16.381 1.00 0.00 C ATOM 368 C SER A 22 25.332 6.912 15.499 1.00 0.00 C ATOM 369 O SER A 22 26.414 7.225 15.988 1.00 0.00 O ATOM 370 CB SER A 22 24.231 5.451 17.220 1.00 0.00 C ATOM 371 OG SER A 22 23.003 5.146 17.862 1.00 0.00 O ATOM 0 H SER A 22 22.554 5.709 15.394 1.00 0.00 H new ATOM 0 HA SER A 22 24.025 7.577 17.051 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.532 4.618 16.584 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.015 5.582 17.966 1.00 0.00 H new ATOM 0 HG SER A 22 22.369 4.791 17.204 1.00 0.00 H new ATOM 377 N GLN A 23 25.154 6.736 14.193 1.00 0.00 N ATOM 378 CA GLN A 23 26.229 6.954 13.233 1.00 0.00 C ATOM 379 C GLN A 23 26.384 8.450 12.985 1.00 0.00 C ATOM 380 O GLN A 23 27.381 8.908 12.432 1.00 0.00 O ATOM 381 CB GLN A 23 25.935 6.211 11.929 1.00 0.00 C ATOM 382 CG GLN A 23 27.138 6.058 11.016 1.00 0.00 C ATOM 383 CD GLN A 23 26.837 5.175 9.824 1.00 0.00 C ATOM 384 OE1 GLN A 23 25.930 4.228 10.003 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 27.418 5.334 8.750 1.00 0.00 N flip ATOM 0 H GLN A 23 24.271 6.442 13.775 1.00 0.00 H new ATOM 0 HA GLN A 23 27.164 6.563 13.636 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.546 5.221 12.168 1.00 0.00 H new ATOM 0 HB3 GLN A 23 25.149 6.741 11.391 1.00 0.00 H new ATOM 0 HG2 GLN A 23 27.456 7.041 10.668 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.969 5.635 11.580 1.00 0.00 H new ATOM 0 HE21 GLN A 23 28.111 6.075 8.650 1.00 0.00 H new ATOM 0 HE22 GLN A 23 27.206 4.724 7.960 1.00 0.00 H new ATOM 394 N GLY A 24 25.370 9.210 13.385 1.00 0.00 N ATOM 395 CA GLY A 24 25.518 10.650 13.454 1.00 0.00 C ATOM 396 C GLY A 24 26.505 11.042 14.538 1.00 0.00 C ATOM 397 O GLY A 24 27.136 12.097 14.473 1.00 0.00 O ATOM 0 H GLY A 24 24.454 8.856 13.661 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.859 11.031 12.491 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.550 11.110 13.654 1.00 0.00 H new ATOM 401 N GLU A 25 26.652 10.163 15.524 1.00 0.00 N ATOM 402 CA GLU A 25 27.576 10.379 16.630 1.00 0.00 C ATOM 403 C GLU A 25 28.922 9.727 16.317 1.00 0.00 C ATOM 404 O GLU A 25 29.979 10.344 16.477 1.00 0.00 O ATOM 405 CB GLU A 25 27.001 9.787 17.922 1.00 0.00 C ATOM 406 CG GLU A 25 25.566 10.204 18.213 1.00 0.00 C ATOM 407 CD GLU A 25 25.410 11.694 18.443 1.00 0.00 C ATOM 408 OE1 GLU A 25 25.192 12.432 17.464 1.00 0.00 O ATOM 409 OE2 GLU A 25 25.492 12.136 19.610 1.00 0.00 O ATOM 0 H GLU A 25 26.136 9.285 15.578 1.00 0.00 H new ATOM 0 HA GLU A 25 27.719 11.451 16.765 1.00 0.00 H new ATOM 0 HB2 GLU A 25 27.047 8.700 17.862 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.632 10.087 18.759 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.931 9.904 17.379 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.211 9.668 19.093 1.00 0.00 H new ATOM 416 N TYR A 26 28.873 8.474 15.867 1.00 0.00 N ATOM 417 CA TYR A 26 30.078 7.728 15.500 1.00 0.00 C ATOM 418 C TYR A 26 30.387 7.905 14.018 1.00 0.00 C ATOM 419 O TYR A 26 29.570 7.571 13.166 1.00 0.00 O ATOM 420 CB TYR A 26 29.905 6.235 15.801 1.00 0.00 C ATOM 421 CG TYR A 26 29.850 5.887 17.272 1.00 0.00 C ATOM 422 CD1 TYR A 26 31.018 5.653 17.991 1.00 0.00 C ATOM 423 CD2 TYR A 26 28.635 5.775 17.939 1.00 0.00 C ATOM 424 CE1 TYR A 26 30.975 5.313 19.330 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.586 5.440 19.277 1.00 0.00 C ATOM 426 CZ TYR A 26 29.757 5.210 19.969 1.00 0.00 C ATOM 427 OH TYR A 26 29.709 4.864 21.301 1.00 0.00 O ATOM 0 H TYR A 26 28.006 7.950 15.747 1.00 0.00 H new ATOM 0 HA TYR A 26 30.905 8.121 16.092 1.00 0.00 H new ATOM 0 HB2 TYR A 26 28.988 5.887 15.325 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.730 5.688 15.343 1.00 0.00 H new ATOM 0 HD1 TYR A 26 31.973 5.738 17.495 1.00 0.00 H new ATOM 0 HD2 TYR A 26 27.715 5.953 17.402 1.00 0.00 H new ATOM 0 HE1 TYR A 26 31.890 5.129 19.873 1.00 0.00 H new ATOM 0 HE2 TYR A 26 27.634 5.358 19.781 1.00 0.00 H new ATOM 0 HH TYR A 26 28.776 4.837 21.598 1.00 0.00 H new ATOM 437 N ASP A 27 31.577 8.411 13.717 1.00 0.00 N ATOM 438 CA ASP A 27 31.972 8.663 12.333 1.00 0.00 C ATOM 439 C ASP A 27 32.183 7.354 11.577 1.00 0.00 C ATOM 440 O ASP A 27 31.950 7.281 10.370 1.00 0.00 O ATOM 441 CB ASP A 27 33.253 9.502 12.271 1.00 0.00 C ATOM 442 CG ASP A 27 34.470 8.745 12.765 1.00 0.00 C ATOM 443 OD1 ASP A 27 34.739 8.781 13.982 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.153 8.100 11.941 1.00 0.00 O ATOM 0 H ASP A 27 32.285 8.655 14.410 1.00 0.00 H new ATOM 0 HA ASP A 27 31.162 9.218 11.860 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.422 9.824 11.244 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.122 10.403 12.870 1.00 0.00 H new ATOM 449 N SER A 28 32.624 6.326 12.290 1.00 0.00 N ATOM 450 CA SER A 28 32.886 5.032 11.684 1.00 0.00 C ATOM 451 C SER A 28 31.734 4.066 11.965 1.00 0.00 C ATOM 452 O SER A 28 31.456 3.732 13.117 1.00 0.00 O ATOM 453 CB SER A 28 34.209 4.475 12.214 1.00 0.00 C ATOM 454 OG SER A 28 35.277 5.381 11.964 1.00 0.00 O ATOM 0 H SER A 28 32.808 6.366 13.293 1.00 0.00 H new ATOM 0 HA SER A 28 32.965 5.152 10.603 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.127 4.289 13.285 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.421 3.517 11.740 1.00 0.00 H new ATOM 0 HG SER A 28 34.945 6.301 12.018 1.00 0.00 H new ATOM 460 N GLN A 29 31.077 3.620 10.897 1.00 0.00 N ATOM 461 CA GLN A 29 29.892 2.775 11.007 1.00 0.00 C ATOM 462 C GLN A 29 30.191 1.448 11.702 1.00 0.00 C ATOM 463 O GLN A 29 29.372 0.955 12.481 1.00 0.00 O ATOM 464 CB GLN A 29 29.294 2.518 9.620 1.00 0.00 C ATOM 465 CG GLN A 29 28.144 1.517 9.624 1.00 0.00 C ATOM 466 CD GLN A 29 27.449 1.398 8.282 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.358 2.502 7.554 1.00 0.00 O flip ATOM 468 NE2 GLN A 29 26.968 0.327 7.914 1.00 0.00 N flip ATOM 0 H GLN A 29 31.349 3.833 9.937 1.00 0.00 H new ATOM 0 HA GLN A 29 29.169 3.311 11.622 1.00 0.00 H new ATOM 0 HB2 GLN A 29 28.941 3.462 9.206 1.00 0.00 H new ATOM 0 HB3 GLN A 29 30.079 2.153 8.958 1.00 0.00 H new ATOM 0 HG2 GLN A 29 28.524 0.538 9.917 1.00 0.00 H new ATOM 0 HG3 GLN A 29 27.415 1.814 10.378 1.00 0.00 H new ATOM 0 HE21 GLN A 29 27.058 -0.502 8.502 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.479 0.268 7.021 1.00 0.00 H new ATOM 477 N TRP A 30 31.358 0.864 11.433 1.00 0.00 N ATOM 478 CA TRP A 30 31.703 -0.423 12.031 1.00 0.00 C ATOM 479 C TRP A 30 31.767 -0.311 13.553 1.00 0.00 C ATOM 480 O TRP A 30 31.467 -1.266 14.267 1.00 0.00 O ATOM 481 CB TRP A 30 33.028 -0.971 11.474 1.00 0.00 C ATOM 482 CG TRP A 30 34.251 -0.249 11.958 1.00 0.00 C ATOM 483 CD1 TRP A 30 34.793 0.889 11.439 1.00 0.00 C ATOM 484 CD2 TRP A 30 35.093 -0.629 13.054 1.00 0.00 C ATOM 485 NE1 TRP A 30 35.911 1.243 12.148 1.00 0.00 N ATOM 486 CE2 TRP A 30 36.118 0.329 13.143 1.00 0.00 C ATOM 487 CE3 TRP A 30 35.077 -1.684 13.975 1.00 0.00 C ATOM 488 CZ2 TRP A 30 37.118 0.267 14.105 1.00 0.00 C ATOM 489 CZ3 TRP A 30 36.074 -1.745 14.931 1.00 0.00 C ATOM 490 CH2 TRP A 30 37.081 -0.773 14.991 1.00 0.00 C ATOM 0 H TRP A 30 32.070 1.254 10.815 1.00 0.00 H new ATOM 0 HA TRP A 30 30.916 -1.129 11.766 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.113 -2.024 11.743 1.00 0.00 H new ATOM 0 HB3 TRP A 30 32.999 -0.921 10.386 1.00 0.00 H new ATOM 0 HD1 TRP A 30 34.399 1.432 10.593 1.00 0.00 H new ATOM 0 HE1 TRP A 30 36.495 2.058 11.963 1.00 0.00 H new ATOM 0 HE3 TRP A 30 34.301 -2.435 13.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.897 1.014 14.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 36.076 -2.556 15.644 1.00 0.00 H new ATOM 0 HH2 TRP A 30 37.843 -0.847 15.753 1.00 0.00 H new ATOM 501 N ALA A 31 32.135 0.870 14.044 1.00 0.00 N ATOM 502 CA ALA A 31 32.207 1.110 15.478 1.00 0.00 C ATOM 503 C ALA A 31 30.806 1.149 16.075 1.00 0.00 C ATOM 504 O ALA A 31 30.583 0.709 17.203 1.00 0.00 O ATOM 505 CB ALA A 31 32.947 2.407 15.762 1.00 0.00 C ATOM 0 H ALA A 31 32.387 1.673 13.468 1.00 0.00 H new ATOM 0 HA ALA A 31 32.759 0.293 15.943 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.992 2.572 16.839 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.959 2.344 15.362 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.421 3.237 15.290 1.00 0.00 H new ATOM 511 N THR A 32 29.866 1.663 15.296 1.00 0.00 N ATOM 512 CA THR A 32 28.473 1.714 15.700 1.00 0.00 C ATOM 513 C THR A 32 27.887 0.304 15.738 1.00 0.00 C ATOM 514 O THR A 32 27.186 -0.069 16.677 1.00 0.00 O ATOM 515 CB THR A 32 27.655 2.580 14.722 1.00 0.00 C ATOM 516 OG1 THR A 32 28.421 3.726 14.331 1.00 0.00 O ATOM 517 CG2 THR A 32 26.357 3.036 15.363 1.00 0.00 C ATOM 0 H THR A 32 30.048 2.054 14.372 1.00 0.00 H new ATOM 0 HA THR A 32 28.422 2.158 16.694 1.00 0.00 H new ATOM 0 HB THR A 32 27.420 1.977 13.845 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.898 4.272 13.708 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.796 3.646 14.655 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.764 2.165 15.642 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.578 3.625 16.253 1.00 0.00 H new ATOM 525 N ILE A 33 28.204 -0.481 14.718 1.00 0.00 N ATOM 526 CA ILE A 33 27.725 -1.854 14.619 1.00 0.00 C ATOM 527 C ILE A 33 28.209 -2.691 15.803 1.00 0.00 C ATOM 528 O ILE A 33 27.425 -3.413 16.422 1.00 0.00 O ATOM 529 CB ILE A 33 28.190 -2.515 13.300 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.636 -1.742 12.101 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.750 -3.973 13.243 1.00 0.00 C ATOM 532 CD1 ILE A 33 28.105 -2.272 10.763 1.00 0.00 C ATOM 0 H ILE A 33 28.796 -0.188 13.941 1.00 0.00 H new ATOM 0 HA ILE A 33 26.636 -1.816 14.631 1.00 0.00 H new ATOM 0 HB ILE A 33 29.279 -2.487 13.264 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.547 -1.773 12.132 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.927 -0.695 12.189 1.00 0.00 H new ATOM 0 HG21 ILE A 33 28.087 -4.419 12.307 1.00 0.00 H new ATOM 0 HG22 ILE A 33 28.185 -4.517 14.081 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.663 -4.027 13.300 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.671 -1.674 9.962 1.00 0.00 H new ATOM 0 HD12 ILE A 33 29.192 -2.215 10.710 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.790 -3.310 10.652 1.00 0.00 H new ATOM 544 N CYS A 34 29.490 -2.564 16.134 1.00 0.00 N ATOM 545 CA CYS A 34 30.092 -3.358 17.202 1.00 0.00 C ATOM 546 C CYS A 34 29.497 -3.016 18.572 1.00 0.00 C ATOM 547 O CYS A 34 29.511 -3.843 19.482 1.00 0.00 O ATOM 548 CB CYS A 34 31.606 -3.151 17.231 1.00 0.00 C ATOM 549 SG CYS A 34 32.444 -3.621 15.700 1.00 0.00 S ATOM 0 H CYS A 34 30.133 -1.918 15.677 1.00 0.00 H new ATOM 0 HA CYS A 34 29.871 -4.404 16.991 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.815 -2.102 17.439 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.025 -3.729 18.054 1.00 0.00 H new ATOM 0 HG CYS A 34 32.275 -2.689 14.809 1.00 0.00 H new ATOM 555 N SER A 35 28.976 -1.805 18.722 1.00 0.00 N ATOM 556 CA SER A 35 28.438 -1.372 20.005 1.00 0.00 C ATOM 557 C SER A 35 26.939 -1.643 20.112 1.00 0.00 C ATOM 558 O SER A 35 26.411 -1.821 21.212 1.00 0.00 O ATOM 559 CB SER A 35 28.741 0.113 20.224 1.00 0.00 C ATOM 560 OG SER A 35 28.548 0.855 19.032 1.00 0.00 O ATOM 0 H SER A 35 28.915 -1.110 17.978 1.00 0.00 H new ATOM 0 HA SER A 35 28.925 -1.953 20.788 1.00 0.00 H new ATOM 0 HB2 SER A 35 28.096 0.507 21.009 1.00 0.00 H new ATOM 0 HB3 SER A 35 29.769 0.231 20.567 1.00 0.00 H new ATOM 0 HG SER A 35 29.378 0.859 18.511 1.00 0.00 H new ATOM 566 N ILE A 36 26.262 -1.698 18.971 1.00 0.00 N ATOM 567 CA ILE A 36 24.819 -1.912 18.948 1.00 0.00 C ATOM 568 C ILE A 36 24.472 -3.402 18.891 1.00 0.00 C ATOM 569 O ILE A 36 23.425 -3.823 19.391 1.00 0.00 O ATOM 570 CB ILE A 36 24.171 -1.160 17.763 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.324 0.352 17.964 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.702 -1.535 17.601 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.703 1.182 16.863 1.00 0.00 C ATOM 0 H ILE A 36 26.688 -1.597 18.050 1.00 0.00 H new ATOM 0 HA ILE A 36 24.414 -1.511 19.877 1.00 0.00 H new ATOM 0 HB ILE A 36 24.685 -1.454 16.848 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.870 0.630 18.915 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.385 0.594 18.034 1.00 0.00 H new ATOM 0 HG21 ILE A 36 22.278 -0.988 16.759 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.618 -2.606 17.417 1.00 0.00 H new ATOM 0 HG23 ILE A 36 22.159 -1.279 18.511 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.853 2.240 17.077 1.00 0.00 H new ATOM 0 HD12 ILE A 36 24.173 0.934 15.911 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.635 0.971 16.806 1.00 0.00 H new ATOM 585 N ALA A 37 25.357 -4.201 18.305 1.00 0.00 N ATOM 586 CA ALA A 37 25.142 -5.647 18.208 1.00 0.00 C ATOM 587 C ALA A 37 24.830 -6.282 19.577 1.00 0.00 C ATOM 588 O ALA A 37 23.822 -6.981 19.714 1.00 0.00 O ATOM 589 CB ALA A 37 26.341 -6.321 17.559 1.00 0.00 C ATOM 0 H ALA A 37 26.230 -3.876 17.889 1.00 0.00 H new ATOM 0 HA ALA A 37 24.267 -5.804 17.578 1.00 0.00 H new ATOM 0 HB1 ALA A 37 26.164 -7.395 17.495 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.487 -5.917 16.557 1.00 0.00 H new ATOM 0 HB3 ALA A 37 27.232 -6.135 18.159 1.00 0.00 H new ATOM 595 N PRO A 38 25.666 -6.042 20.622 1.00 0.00 N ATOM 596 CA PRO A 38 25.423 -6.601 21.961 1.00 0.00 C ATOM 597 C PRO A 38 24.207 -5.985 22.650 1.00 0.00 C ATOM 598 O PRO A 38 23.792 -6.442 23.713 1.00 0.00 O ATOM 599 CB PRO A 38 26.701 -6.264 22.731 1.00 0.00 C ATOM 600 CG PRO A 38 27.258 -5.072 22.040 1.00 0.00 C ATOM 601 CD PRO A 38 26.911 -5.244 20.590 1.00 0.00 C ATOM 0 HA PRO A 38 25.206 -7.668 21.914 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.487 -6.050 23.778 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.405 -7.096 22.713 1.00 0.00 H new ATOM 0 HG2 PRO A 38 26.829 -4.153 22.439 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.337 -5.007 22.179 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.759 -4.284 20.098 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.703 -5.759 20.047 1.00 0.00 H new ATOM 609 N LYS A 39 23.646 -4.944 22.049 1.00 0.00 N ATOM 610 CA LYS A 39 22.428 -4.327 22.560 1.00 0.00 C ATOM 611 C LYS A 39 21.211 -5.081 22.049 1.00 0.00 C ATOM 612 O LYS A 39 20.219 -5.248 22.758 1.00 0.00 O ATOM 613 CB LYS A 39 22.342 -2.859 22.132 1.00 0.00 C ATOM 614 CG LYS A 39 23.306 -1.944 22.866 1.00 0.00 C ATOM 615 CD LYS A 39 22.948 -1.839 24.337 1.00 0.00 C ATOM 616 CE LYS A 39 23.829 -0.832 25.054 1.00 0.00 C ATOM 617 NZ LYS A 39 23.478 -0.715 26.491 1.00 0.00 N ATOM 0 H LYS A 39 24.016 -4.508 21.205 1.00 0.00 H new ATOM 0 HA LYS A 39 22.452 -4.371 23.649 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.537 -2.791 21.062 1.00 0.00 H new ATOM 0 HB3 LYS A 39 21.325 -2.503 22.294 1.00 0.00 H new ATOM 0 HG2 LYS A 39 24.323 -2.323 22.762 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.288 -0.953 22.413 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.903 -1.546 24.438 1.00 0.00 H new ATOM 0 HD3 LYS A 39 23.053 -2.816 24.809 1.00 0.00 H new ATOM 0 HE2 LYS A 39 24.873 -1.130 24.958 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.730 0.142 24.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.102 -0.018 26.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.489 -0.406 26.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.596 -1.639 26.954 1.00 0.00 H new ATOM 631 N ILE A 40 21.301 -5.540 20.812 1.00 0.00 N ATOM 632 CA ILE A 40 20.227 -6.303 20.198 1.00 0.00 C ATOM 633 C ILE A 40 20.267 -7.747 20.682 1.00 0.00 C ATOM 634 O ILE A 40 19.234 -8.351 20.963 1.00 0.00 O ATOM 635 CB ILE A 40 20.334 -6.276 18.658 1.00 0.00 C ATOM 636 CG1 ILE A 40 20.352 -4.829 18.157 1.00 0.00 C ATOM 637 CG2 ILE A 40 19.183 -7.048 18.023 1.00 0.00 C ATOM 638 CD1 ILE A 40 20.569 -4.702 16.667 1.00 0.00 C ATOM 0 H ILE A 40 22.112 -5.396 20.210 1.00 0.00 H new ATOM 0 HA ILE A 40 19.282 -5.844 20.489 1.00 0.00 H new ATOM 0 HB ILE A 40 21.267 -6.759 18.367 1.00 0.00 H new ATOM 0 HG12 ILE A 40 19.408 -4.352 18.419 1.00 0.00 H new ATOM 0 HG13 ILE A 40 21.140 -4.284 18.677 1.00 0.00 H new ATOM 0 HG21 ILE A 40 19.278 -7.016 16.938 1.00 0.00 H new ATOM 0 HG22 ILE A 40 19.211 -8.084 18.359 1.00 0.00 H new ATOM 0 HG23 ILE A 40 18.236 -6.596 18.318 1.00 0.00 H new ATOM 0 HD11 ILE A 40 20.569 -3.648 16.388 1.00 0.00 H new ATOM 0 HD12 ILE A 40 21.527 -5.149 16.399 1.00 0.00 H new ATOM 0 HD13 ILE A 40 19.768 -5.217 16.137 1.00 0.00 H new ATOM 650 N GLY A 41 21.475 -8.280 20.801 1.00 0.00 N ATOM 651 CA GLY A 41 21.640 -9.665 21.191 1.00 0.00 C ATOM 652 C GLY A 41 21.745 -10.563 19.982 1.00 0.00 C ATOM 653 O GLY A 41 21.185 -11.659 19.955 1.00 0.00 O ATOM 0 H GLY A 41 22.346 -7.776 20.634 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.536 -9.769 21.804 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.795 -9.976 21.806 1.00 0.00 H new ATOM 657 N CYS A 42 22.450 -10.080 18.971 1.00 0.00 N ATOM 658 CA CYS A 42 22.624 -10.813 17.730 1.00 0.00 C ATOM 659 C CYS A 42 24.002 -10.536 17.144 1.00 0.00 C ATOM 660 O CYS A 42 24.761 -9.727 17.680 1.00 0.00 O ATOM 661 CB CYS A 42 21.537 -10.428 16.720 1.00 0.00 C ATOM 662 SG CYS A 42 19.859 -10.866 17.235 1.00 0.00 S ATOM 0 H CYS A 42 22.915 -9.173 18.989 1.00 0.00 H new ATOM 0 HA CYS A 42 22.538 -11.878 17.944 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.583 -9.353 16.546 1.00 0.00 H new ATOM 0 HB3 CYS A 42 21.752 -10.915 15.769 1.00 0.00 H new ATOM 0 HG CYS A 42 19.895 -11.408 18.416 1.00 0.00 H new ATOM 668 N THR A 43 24.311 -11.205 16.046 1.00 0.00 N ATOM 669 CA THR A 43 25.592 -11.053 15.381 1.00 0.00 C ATOM 670 C THR A 43 25.677 -9.729 14.620 1.00 0.00 C ATOM 671 O THR A 43 24.731 -9.334 13.933 1.00 0.00 O ATOM 672 CB THR A 43 25.820 -12.233 14.421 1.00 0.00 C ATOM 673 OG1 THR A 43 24.554 -12.828 14.084 1.00 0.00 O ATOM 674 CG2 THR A 43 26.725 -13.281 15.048 1.00 0.00 C ATOM 0 H THR A 43 23.682 -11.867 15.592 1.00 0.00 H new ATOM 0 HA THR A 43 26.372 -11.046 16.143 1.00 0.00 H new ATOM 0 HB THR A 43 26.305 -11.856 13.521 1.00 0.00 H new ATOM 0 HG1 THR A 43 24.698 -13.579 13.471 1.00 0.00 H new ATOM 0 HG21 THR A 43 26.869 -14.104 14.347 1.00 0.00 H new ATOM 0 HG22 THR A 43 27.690 -12.833 15.285 1.00 0.00 H new ATOM 0 HG23 THR A 43 26.266 -13.659 15.962 1.00 0.00 H new ATOM 682 N PRO A 44 26.820 -9.027 14.740 1.00 0.00 N ATOM 683 CA PRO A 44 27.042 -7.741 14.067 1.00 0.00 C ATOM 684 C PRO A 44 26.878 -7.850 12.557 1.00 0.00 C ATOM 685 O PRO A 44 26.385 -6.929 11.904 1.00 0.00 O ATOM 686 CB PRO A 44 28.491 -7.385 14.422 1.00 0.00 C ATOM 687 CG PRO A 44 28.789 -8.166 15.654 1.00 0.00 C ATOM 688 CD PRO A 44 27.984 -9.430 15.547 1.00 0.00 C ATOM 0 HA PRO A 44 26.320 -6.988 14.385 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.172 -7.649 13.613 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.603 -6.315 14.596 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.854 -8.387 15.728 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.517 -7.604 16.548 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.550 -10.227 15.065 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.684 -9.800 16.528 1.00 0.00 H new ATOM 696 N GLU A 45 27.293 -8.987 12.009 1.00 0.00 N ATOM 697 CA GLU A 45 27.144 -9.260 10.588 1.00 0.00 C ATOM 698 C GLU A 45 25.677 -9.169 10.162 1.00 0.00 C ATOM 699 O GLU A 45 25.358 -8.576 9.133 1.00 0.00 O ATOM 700 CB GLU A 45 27.713 -10.644 10.266 1.00 0.00 C ATOM 701 CG GLU A 45 27.098 -11.770 11.085 1.00 0.00 C ATOM 702 CD GLU A 45 27.829 -13.083 10.905 1.00 0.00 C ATOM 703 OE1 GLU A 45 28.181 -13.418 9.760 1.00 0.00 O ATOM 704 OE2 GLU A 45 28.070 -13.781 11.912 1.00 0.00 O ATOM 0 H GLU A 45 27.739 -9.739 12.535 1.00 0.00 H new ATOM 0 HA GLU A 45 27.699 -8.507 10.029 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.559 -10.852 9.207 1.00 0.00 H new ATOM 0 HB3 GLU A 45 28.790 -10.632 10.435 1.00 0.00 H new ATOM 0 HG2 GLU A 45 27.107 -11.495 12.140 1.00 0.00 H new ATOM 0 HG3 GLU A 45 26.054 -11.896 10.797 1.00 0.00 H new ATOM 711 N THR A 46 24.793 -9.727 10.980 1.00 0.00 N ATOM 712 CA THR A 46 23.367 -9.721 10.699 1.00 0.00 C ATOM 713 C THR A 46 22.812 -8.303 10.783 1.00 0.00 C ATOM 714 O THR A 46 21.940 -7.914 10.004 1.00 0.00 O ATOM 715 CB THR A 46 22.620 -10.635 11.690 1.00 0.00 C ATOM 716 OG1 THR A 46 23.312 -11.889 11.805 1.00 0.00 O ATOM 717 CG2 THR A 46 21.190 -10.881 11.230 1.00 0.00 C ATOM 0 H THR A 46 25.045 -10.193 11.852 1.00 0.00 H new ATOM 0 HA THR A 46 23.217 -10.098 9.688 1.00 0.00 H new ATOM 0 HB THR A 46 22.590 -10.140 12.661 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.665 -11.986 12.714 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.684 -11.529 11.946 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.661 -9.930 11.163 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.200 -11.360 10.251 1.00 0.00 H new ATOM 725 N LEU A 47 23.347 -7.532 11.723 1.00 0.00 N ATOM 726 CA LEU A 47 22.968 -6.134 11.891 1.00 0.00 C ATOM 727 C LEU A 47 23.252 -5.347 10.614 1.00 0.00 C ATOM 728 O LEU A 47 22.423 -4.561 10.156 1.00 0.00 O ATOM 729 CB LEU A 47 23.726 -5.523 13.079 1.00 0.00 C ATOM 730 CG LEU A 47 23.508 -4.026 13.302 1.00 0.00 C ATOM 731 CD1 LEU A 47 22.036 -3.722 13.514 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.322 -3.545 14.492 1.00 0.00 C ATOM 0 H LEU A 47 24.051 -7.856 12.386 1.00 0.00 H new ATOM 0 HA LEU A 47 21.898 -6.082 12.094 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.434 -6.054 13.985 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.792 -5.699 12.936 1.00 0.00 H new ATOM 0 HG LEU A 47 23.843 -3.496 12.411 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.904 -2.651 13.671 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.470 -4.032 12.636 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.675 -4.264 14.388 1.00 0.00 H new ATOM 0 HD21 LEU A 47 24.157 -2.478 14.638 1.00 0.00 H new ATOM 0 HD22 LEU A 47 24.013 -4.086 15.386 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.381 -3.726 14.306 1.00 0.00 H new ATOM 744 N ARG A 48 24.422 -5.584 10.034 1.00 0.00 N ATOM 745 CA ARG A 48 24.813 -4.916 8.800 1.00 0.00 C ATOM 746 C ARG A 48 23.907 -5.341 7.646 1.00 0.00 C ATOM 747 O ARG A 48 23.591 -4.539 6.766 1.00 0.00 O ATOM 748 CB ARG A 48 26.279 -5.220 8.480 1.00 0.00 C ATOM 749 CG ARG A 48 26.778 -4.551 7.211 1.00 0.00 C ATOM 750 CD ARG A 48 28.285 -4.698 7.061 1.00 0.00 C ATOM 751 NE ARG A 48 28.767 -4.139 5.800 1.00 0.00 N ATOM 752 CZ ARG A 48 29.528 -3.048 5.700 1.00 0.00 C ATOM 753 NH1 ARG A 48 29.885 -2.376 6.788 1.00 0.00 N ATOM 754 NH2 ARG A 48 29.921 -2.628 4.506 1.00 0.00 N ATOM 0 H ARG A 48 25.117 -6.235 10.399 1.00 0.00 H new ATOM 0 HA ARG A 48 24.703 -3.840 8.935 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.899 -4.899 9.317 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.405 -6.299 8.385 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.280 -4.990 6.347 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.514 -3.494 7.227 1.00 0.00 H new ATOM 0 HD2 ARG A 48 28.782 -4.199 7.892 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.554 -5.753 7.116 1.00 0.00 H new ATOM 0 HE ARG A 48 28.504 -4.615 4.937 1.00 0.00 H new ATOM 0 HH11 ARG A 48 29.577 -2.693 7.707 1.00 0.00 H new ATOM 0 HH12 ARG A 48 30.467 -1.543 6.705 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.641 -3.138 3.668 1.00 0.00 H new ATOM 0 HH22 ARG A 48 30.503 -1.794 4.425 1.00 0.00 H new ATOM 768 N VAL A 49 23.482 -6.601 7.663 1.00 0.00 N ATOM 769 CA VAL A 49 22.570 -7.115 6.647 1.00 0.00 C ATOM 770 C VAL A 49 21.235 -6.374 6.691 1.00 0.00 C ATOM 771 O VAL A 49 20.712 -5.971 5.649 1.00 0.00 O ATOM 772 CB VAL A 49 22.320 -8.633 6.811 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.315 -9.135 5.783 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.623 -9.410 6.692 1.00 0.00 C ATOM 0 H VAL A 49 23.755 -7.285 8.369 1.00 0.00 H new ATOM 0 HA VAL A 49 23.047 -6.948 5.681 1.00 0.00 H new ATOM 0 HB VAL A 49 21.906 -8.796 7.806 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.157 -10.205 5.920 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.369 -8.609 5.912 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.698 -8.951 4.779 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.424 -10.475 6.810 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.066 -9.230 5.712 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.315 -9.082 7.468 1.00 0.00 H new ATOM 784 N TRP A 50 20.701 -6.180 7.896 1.00 0.00 N ATOM 785 CA TRP A 50 19.435 -5.471 8.073 1.00 0.00 C ATOM 786 C TRP A 50 19.503 -4.072 7.475 1.00 0.00 C ATOM 787 O TRP A 50 18.611 -3.661 6.733 1.00 0.00 O ATOM 788 CB TRP A 50 19.060 -5.377 9.557 1.00 0.00 C ATOM 789 CG TRP A 50 18.649 -6.687 10.162 1.00 0.00 C ATOM 790 CD1 TRP A 50 17.929 -7.674 9.557 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.911 -7.144 11.498 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.730 -8.718 10.425 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.326 -8.418 11.624 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.589 -6.604 12.595 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.394 -9.157 12.804 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.655 -7.337 13.765 1.00 0.00 C ATOM 797 CH2 TRP A 50 19.062 -8.603 13.862 1.00 0.00 C ATOM 0 H TRP A 50 21.126 -6.504 8.765 1.00 0.00 H new ATOM 0 HA TRP A 50 18.667 -6.041 7.550 1.00 0.00 H new ATOM 0 HB2 TRP A 50 19.910 -4.982 10.113 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.245 -4.663 9.672 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.567 -7.639 8.540 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.222 -9.577 10.213 1.00 0.00 H new ATOM 0 HE3 TRP A 50 20.053 -5.631 12.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.936 -10.132 12.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 20.173 -6.927 14.619 1.00 0.00 H new ATOM 0 HH2 TRP A 50 19.134 -9.152 14.789 1.00 0.00 H new ATOM 808 N VAL A 51 20.571 -3.351 7.796 1.00 0.00 N ATOM 809 CA VAL A 51 20.767 -2.003 7.276 1.00 0.00 C ATOM 810 C VAL A 51 20.842 -2.023 5.753 1.00 0.00 C ATOM 811 O VAL A 51 20.166 -1.250 5.076 1.00 0.00 O ATOM 812 CB VAL A 51 22.053 -1.358 7.845 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.240 0.055 7.308 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.017 -1.353 9.365 1.00 0.00 C ATOM 0 H VAL A 51 21.314 -3.677 8.414 1.00 0.00 H new ATOM 0 HA VAL A 51 19.911 -1.406 7.591 1.00 0.00 H new ATOM 0 HB VAL A 51 22.904 -1.956 7.520 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.151 0.485 7.724 1.00 0.00 H new ATOM 0 HG12 VAL A 51 22.317 0.024 6.221 1.00 0.00 H new ATOM 0 HG13 VAL A 51 21.386 0.669 7.594 1.00 0.00 H new ATOM 0 HG21 VAL A 51 22.929 -0.896 9.749 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.153 -0.782 9.707 1.00 0.00 H new ATOM 0 HG23 VAL A 51 21.943 -2.377 9.731 1.00 0.00 H new ATOM 824 N ARG A 52 21.646 -2.940 5.231 1.00 0.00 N ATOM 825 CA ARG A 52 21.872 -3.053 3.795 1.00 0.00 C ATOM 826 C ARG A 52 20.575 -3.367 3.041 1.00 0.00 C ATOM 827 O ARG A 52 20.244 -2.721 2.037 1.00 0.00 O ATOM 828 CB ARG A 52 22.903 -4.148 3.531 1.00 0.00 C ATOM 829 CG ARG A 52 23.335 -4.246 2.082 1.00 0.00 C ATOM 830 CD ARG A 52 24.286 -5.411 1.873 1.00 0.00 C ATOM 831 NE ARG A 52 24.813 -5.442 0.514 1.00 0.00 N ATOM 832 CZ ARG A 52 25.005 -6.556 -0.183 1.00 0.00 C ATOM 833 NH1 ARG A 52 24.700 -7.734 0.346 1.00 0.00 N ATOM 834 NH2 ARG A 52 25.494 -6.497 -1.413 1.00 0.00 N ATOM 0 H ARG A 52 22.158 -3.624 5.788 1.00 0.00 H new ATOM 0 HA ARG A 52 22.242 -2.094 3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.781 -3.964 4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 52 22.488 -5.107 3.842 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.459 -4.369 1.446 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.820 -3.318 1.780 1.00 0.00 H new ATOM 0 HD2 ARG A 52 25.111 -5.338 2.581 1.00 0.00 H new ATOM 0 HD3 ARG A 52 23.767 -6.346 2.083 1.00 0.00 H new ATOM 0 HE ARG A 52 25.049 -4.554 0.071 1.00 0.00 H new ATOM 0 HH11 ARG A 52 24.317 -7.785 1.290 1.00 0.00 H new ATOM 0 HH12 ARG A 52 24.848 -8.588 -0.191 1.00 0.00 H new ATOM 0 HH21 ARG A 52 25.724 -5.594 -1.827 1.00 0.00 H new ATOM 0 HH22 ARG A 52 25.640 -7.355 -1.945 1.00 0.00 H new ATOM 848 N GLN A 53 19.837 -4.355 3.528 1.00 0.00 N ATOM 849 CA GLN A 53 18.600 -4.766 2.878 1.00 0.00 C ATOM 850 C GLN A 53 17.564 -3.651 2.936 1.00 0.00 C ATOM 851 O GLN A 53 16.782 -3.474 2.003 1.00 0.00 O ATOM 852 CB GLN A 53 18.043 -6.038 3.518 1.00 0.00 C ATOM 853 CG GLN A 53 18.903 -7.272 3.277 1.00 0.00 C ATOM 854 CD GLN A 53 19.105 -7.562 1.802 1.00 0.00 C ATOM 855 OE1 GLN A 53 20.055 -7.081 1.185 1.00 0.00 O ATOM 856 NE2 GLN A 53 18.214 -8.351 1.223 1.00 0.00 N ATOM 0 H GLN A 53 20.072 -4.885 4.367 1.00 0.00 H new ATOM 0 HA GLN A 53 18.826 -4.977 1.833 1.00 0.00 H new ATOM 0 HB2 GLN A 53 17.943 -5.880 4.592 1.00 0.00 H new ATOM 0 HB3 GLN A 53 17.042 -6.222 3.128 1.00 0.00 H new ATOM 0 HG2 GLN A 53 19.874 -7.132 3.753 1.00 0.00 H new ATOM 0 HG3 GLN A 53 18.436 -8.134 3.753 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.440 -8.731 1.767 1.00 0.00 H new ATOM 0 HE22 GLN A 53 18.302 -8.579 0.233 1.00 0.00 H new ATOM 865 N HIS A 54 17.582 -2.886 4.021 1.00 0.00 N ATOM 866 CA HIS A 54 16.650 -1.775 4.179 1.00 0.00 C ATOM 867 C HIS A 54 16.978 -0.661 3.185 1.00 0.00 C ATOM 868 O HIS A 54 16.099 0.097 2.777 1.00 0.00 O ATOM 869 CB HIS A 54 16.676 -1.239 5.612 1.00 0.00 C ATOM 870 CG HIS A 54 15.512 -0.353 5.939 1.00 0.00 C ATOM 871 ND1 HIS A 54 14.278 -0.848 6.295 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.395 0.997 5.970 1.00 0.00 C ATOM 873 CE1 HIS A 54 13.455 0.152 6.532 1.00 0.00 C ATOM 874 NE2 HIS A 54 14.105 1.281 6.343 1.00 0.00 N ATOM 0 H HIS A 54 18.227 -3.013 4.801 1.00 0.00 H new ATOM 0 HA HIS A 54 15.644 -2.142 3.973 1.00 0.00 H new ATOM 0 HB2 HIS A 54 16.689 -2.079 6.306 1.00 0.00 H new ATOM 0 HB3 HIS A 54 17.601 -0.683 5.767 1.00 0.00 H new ATOM 0 HD2 HIS A 54 16.170 1.714 5.744 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.421 0.061 6.831 1.00 0.00 H new ATOM 0 HE2 HIS A 54 13.713 2.216 6.456 1.00 0.00 H new ATOM 883 N GLU A 55 18.251 -0.569 2.800 1.00 0.00 N ATOM 884 CA GLU A 55 18.668 0.369 1.759 1.00 0.00 C ATOM 885 C GLU A 55 18.041 -0.034 0.428 1.00 0.00 C ATOM 886 O GLU A 55 17.658 0.817 -0.378 1.00 0.00 O ATOM 887 CB GLU A 55 20.196 0.404 1.625 1.00 0.00 C ATOM 888 CG GLU A 55 20.921 0.809 2.898 1.00 0.00 C ATOM 889 CD GLU A 55 22.417 0.926 2.704 1.00 0.00 C ATOM 890 OE1 GLU A 55 23.072 -0.100 2.429 1.00 0.00 O ATOM 891 OE2 GLU A 55 22.946 2.051 2.820 1.00 0.00 O ATOM 0 H GLU A 55 19.008 -1.130 3.191 1.00 0.00 H new ATOM 0 HA GLU A 55 18.329 1.367 2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 55 20.546 -0.582 1.318 1.00 0.00 H new ATOM 0 HB3 GLU A 55 20.465 1.099 0.830 1.00 0.00 H new ATOM 0 HG2 GLU A 55 20.528 1.764 3.247 1.00 0.00 H new ATOM 0 HG3 GLU A 55 20.716 0.075 3.678 1.00 0.00 H new