USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 364 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.463 F(o=-1.4,f=-0.46) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -71:sc= 0.0765 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0393 USER MOD Single : A 34 GLN : amide:sc= -0.0943 X(o=-0.094,f=0) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 39 MET CE :methyl -113:sc= -3.55! (180deg=-12.7!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 138 N LYS A 9 113.619 -1.766 6.364 1.00 0.00 N ATOM 139 CA LYS A 9 114.481 -2.659 5.597 1.00 0.00 C ATOM 140 C LYS A 9 115.598 -1.878 4.910 1.00 0.00 C ATOM 141 O LYS A 9 116.752 -2.308 4.897 1.00 0.00 O ATOM 142 CB LYS A 9 113.659 -3.426 4.559 1.00 0.00 C ATOM 143 CG LYS A 9 113.509 -4.905 4.874 1.00 0.00 C ATOM 144 CD LYS A 9 114.521 -5.744 4.110 1.00 0.00 C ATOM 145 CE LYS A 9 114.167 -5.837 2.634 1.00 0.00 C ATOM 146 NZ LYS A 9 114.863 -6.971 1.967 1.00 0.00 N ATOM 0 HA LYS A 9 114.934 -3.371 6.287 1.00 0.00 H new ATOM 0 HB2 LYS A 9 112.669 -2.976 4.487 1.00 0.00 H new ATOM 0 HB3 LYS A 9 114.130 -3.317 3.582 1.00 0.00 H new ATOM 0 HG2 LYS A 9 113.637 -5.065 5.945 1.00 0.00 H new ATOM 0 HG3 LYS A 9 112.500 -5.231 4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 9 115.514 -5.308 4.220 1.00 0.00 H new ATOM 0 HD3 LYS A 9 114.563 -6.745 4.539 1.00 0.00 H new ATOM 0 HE2 LYS A 9 113.089 -5.959 2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 9 114.434 -4.904 2.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 114.595 -7.000 0.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 115.892 -6.843 2.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 114.589 -7.864 2.424 1.00 0.00 H new ATOM 160 N PHE A 10 115.246 -0.730 4.339 1.00 0.00 N ATOM 161 CA PHE A 10 116.219 0.110 3.649 1.00 0.00 C ATOM 162 C PHE A 10 117.188 0.747 4.639 1.00 0.00 C ATOM 163 O PHE A 10 118.405 0.653 4.479 1.00 0.00 O ATOM 164 CB PHE A 10 115.504 1.198 2.847 1.00 0.00 C ATOM 165 CG PHE A 10 114.408 0.671 1.965 1.00 0.00 C ATOM 166 CD1 PHE A 10 114.620 -0.433 1.156 1.00 0.00 C ATOM 167 CD2 PHE A 10 113.163 1.281 1.946 1.00 0.00 C ATOM 168 CE1 PHE A 10 113.615 -0.920 0.343 1.00 0.00 C ATOM 169 CE2 PHE A 10 112.153 0.799 1.134 1.00 0.00 C ATOM 170 CZ PHE A 10 112.379 -0.303 0.333 1.00 0.00 C ATOM 0 H PHE A 10 114.295 -0.361 4.340 1.00 0.00 H new ATOM 0 HA PHE A 10 116.788 -0.522 2.967 1.00 0.00 H new ATOM 0 HB2 PHE A 10 115.084 1.930 3.537 1.00 0.00 H new ATOM 0 HB3 PHE A 10 116.234 1.723 2.231 1.00 0.00 H new ATOM 0 HD1 PHE A 10 115.584 -0.920 1.161 1.00 0.00 H new ATOM 0 HD2 PHE A 10 112.980 2.142 2.572 1.00 0.00 H new ATOM 0 HE1 PHE A 10 113.795 -1.781 -0.283 1.00 0.00 H new ATOM 0 HE2 PHE A 10 111.188 1.284 1.126 1.00 0.00 H new ATOM 0 HZ PHE A 10 111.591 -0.682 -0.300 1.00 0.00 H new ATOM 180 N ARG A 11 116.641 1.395 5.661 1.00 0.00 N ATOM 181 CA ARG A 11 117.458 2.050 6.678 1.00 0.00 C ATOM 182 C ARG A 11 118.396 1.054 7.356 1.00 0.00 C ATOM 183 O ARG A 11 119.442 1.432 7.881 1.00 0.00 O ATOM 184 CB ARG A 11 116.565 2.718 7.726 1.00 0.00 C ATOM 185 CG ARG A 11 115.705 1.738 8.506 1.00 0.00 C ATOM 186 CD ARG A 11 116.329 1.395 9.851 1.00 0.00 C ATOM 187 NE ARG A 11 115.330 1.319 10.914 1.00 0.00 N ATOM 188 CZ ARG A 11 115.536 0.715 12.082 1.00 0.00 C ATOM 189 NH1 ARG A 11 116.699 0.133 12.341 1.00 0.00 N ATOM 190 NH2 ARG A 11 114.573 0.692 12.993 1.00 0.00 N ATOM 0 H ARG A 11 115.635 1.481 5.808 1.00 0.00 H new ATOM 0 HA ARG A 11 118.063 2.810 6.184 1.00 0.00 H new ATOM 0 HB2 ARG A 11 117.191 3.274 8.424 1.00 0.00 H new ATOM 0 HB3 ARG A 11 115.918 3.442 7.231 1.00 0.00 H new ATOM 0 HG2 ARG A 11 114.715 2.166 8.662 1.00 0.00 H new ATOM 0 HG3 ARG A 11 115.571 0.827 7.923 1.00 0.00 H new ATOM 0 HD2 ARG A 11 116.852 0.441 9.776 1.00 0.00 H new ATOM 0 HD3 ARG A 11 117.075 2.148 10.107 1.00 0.00 H new ATOM 0 HE ARG A 11 114.422 1.754 10.752 1.00 0.00 H new ATOM 0 HH11 ARG A 11 117.443 0.146 11.643 1.00 0.00 H new ATOM 0 HH12 ARG A 11 116.850 -0.328 13.238 1.00 0.00 H new ATOM 0 HH21 ARG A 11 113.676 1.137 12.798 1.00 0.00 H new ATOM 0 HH22 ARG A 11 114.729 0.230 13.889 1.00 0.00 H new ATOM 204 N LYS A 12 118.015 -0.222 7.338 1.00 0.00 N ATOM 205 CA LYS A 12 118.826 -1.271 7.951 1.00 0.00 C ATOM 206 C LYS A 12 120.252 -1.250 7.407 1.00 0.00 C ATOM 207 O LYS A 12 121.193 -1.643 8.096 1.00 0.00 O ATOM 208 CB LYS A 12 118.193 -2.641 7.703 1.00 0.00 C ATOM 209 CG LYS A 12 118.433 -3.634 8.829 1.00 0.00 C ATOM 210 CD LYS A 12 117.244 -3.705 9.773 1.00 0.00 C ATOM 211 CE LYS A 12 117.496 -4.676 10.914 1.00 0.00 C ATOM 212 NZ LYS A 12 116.269 -4.909 11.727 1.00 0.00 N ATOM 0 H LYS A 12 117.152 -0.553 6.907 1.00 0.00 H new ATOM 0 HA LYS A 12 118.866 -1.084 9.024 1.00 0.00 H new ATOM 0 HB2 LYS A 12 117.119 -2.516 7.562 1.00 0.00 H new ATOM 0 HB3 LYS A 12 118.590 -3.053 6.775 1.00 0.00 H new ATOM 0 HG2 LYS A 12 118.625 -4.622 8.410 1.00 0.00 H new ATOM 0 HG3 LYS A 12 119.324 -3.345 9.386 1.00 0.00 H new ATOM 0 HD2 LYS A 12 117.039 -2.713 10.176 1.00 0.00 H new ATOM 0 HD3 LYS A 12 116.357 -4.014 9.220 1.00 0.00 H new ATOM 0 HE2 LYS A 12 117.850 -5.625 10.511 1.00 0.00 H new ATOM 0 HE3 LYS A 12 118.287 -4.286 11.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 116.483 -5.577 12.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 115.945 -4.008 12.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 115.522 -5.305 11.122 1.00 0.00 H new ATOM 226 N ILE A 13 120.404 -0.791 6.170 1.00 0.00 N ATOM 227 CA ILE A 13 121.716 -0.719 5.538 1.00 0.00 C ATOM 228 C ILE A 13 122.616 0.279 6.258 1.00 0.00 C ATOM 229 O ILE A 13 122.246 1.436 6.453 1.00 0.00 O ATOM 230 CB ILE A 13 121.605 -0.318 4.054 1.00 0.00 C ATOM 231 CG1 ILE A 13 120.601 -1.218 3.330 1.00 0.00 C ATOM 232 CG2 ILE A 13 122.968 -0.390 3.379 1.00 0.00 C ATOM 233 CD1 ILE A 13 119.809 -0.500 2.259 1.00 0.00 C ATOM 0 H ILE A 13 119.635 -0.463 5.585 1.00 0.00 H new ATOM 0 HA ILE A 13 122.155 -1.715 5.604 1.00 0.00 H new ATOM 0 HB ILE A 13 121.248 0.710 4.001 1.00 0.00 H new ATOM 0 HG12 ILE A 13 121.135 -2.053 2.877 1.00 0.00 H new ATOM 0 HG13 ILE A 13 119.910 -1.639 4.060 1.00 0.00 H new ATOM 0 HG21 ILE A 13 122.871 -0.104 2.332 1.00 0.00 H new ATOM 0 HG22 ILE A 13 123.658 0.290 3.879 1.00 0.00 H new ATOM 0 HG23 ILE A 13 123.352 -1.408 3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 13 119.118 -1.199 1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 13 119.247 0.319 2.709 1.00 0.00 H new ATOM 0 HD13 ILE A 13 120.491 -0.102 1.507 1.00 0.00 H new ATOM 245 N SER A 14 123.800 -0.179 6.655 1.00 0.00 N ATOM 246 CA SER A 14 124.754 0.675 7.355 1.00 0.00 C ATOM 247 C SER A 14 125.946 1.024 6.466 1.00 0.00 C ATOM 248 O SER A 14 126.976 1.490 6.953 1.00 0.00 O ATOM 249 CB SER A 14 125.241 -0.014 8.632 1.00 0.00 C ATOM 250 OG SER A 14 124.253 0.033 9.646 1.00 0.00 O ATOM 0 H SER A 14 124.121 -1.135 6.504 1.00 0.00 H new ATOM 0 HA SER A 14 124.243 1.602 7.616 1.00 0.00 H new ATOM 0 HB2 SER A 14 125.494 -1.052 8.415 1.00 0.00 H new ATOM 0 HB3 SER A 14 126.152 0.470 8.985 1.00 0.00 H new ATOM 0 HG SER A 14 124.588 -0.415 10.450 1.00 0.00 H new ATOM 256 N SER A 15 125.803 0.795 5.163 1.00 0.00 N ATOM 257 CA SER A 15 126.875 1.089 4.217 1.00 0.00 C ATOM 258 C SER A 15 126.330 1.785 2.974 1.00 0.00 C ATOM 259 O SER A 15 125.287 1.403 2.444 1.00 0.00 O ATOM 260 CB SER A 15 127.598 -0.198 3.818 1.00 0.00 C ATOM 261 OG SER A 15 128.704 -0.448 4.669 1.00 0.00 O ATOM 0 H SER A 15 124.959 0.409 4.740 1.00 0.00 H new ATOM 0 HA SER A 15 127.582 1.759 4.706 1.00 0.00 H new ATOM 0 HB2 SER A 15 126.904 -1.037 3.863 1.00 0.00 H new ATOM 0 HB3 SER A 15 127.940 -0.122 2.786 1.00 0.00 H new ATOM 0 HG SER A 15 129.148 -1.277 4.394 1.00 0.00 H new ATOM 267 N LEU A 16 127.042 2.809 2.517 1.00 0.00 N ATOM 268 CA LEU A 16 126.630 3.559 1.336 1.00 0.00 C ATOM 269 C LEU A 16 126.738 2.698 0.081 1.00 0.00 C ATOM 270 O LEU A 16 125.970 2.867 -0.868 1.00 0.00 O ATOM 271 CB LEU A 16 127.486 4.821 1.184 1.00 0.00 C ATOM 272 CG LEU A 16 126.729 6.140 1.350 1.00 0.00 C ATOM 273 CD1 LEU A 16 125.683 6.297 0.257 1.00 0.00 C ATOM 274 CD2 LEU A 16 126.081 6.211 2.725 1.00 0.00 C ATOM 0 H LEU A 16 127.907 3.139 2.946 1.00 0.00 H new ATOM 0 HA LEU A 16 125.588 3.851 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 16 128.291 4.787 1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 16 127.953 4.809 0.199 1.00 0.00 H new ATOM 0 HG LEU A 16 127.441 6.960 1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 16 125.155 7.241 0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 16 126.171 6.290 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 16 124.972 5.472 0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 16 125.546 7.155 2.827 1.00 0.00 H new ATOM 0 HD22 LEU A 16 125.381 5.384 2.840 1.00 0.00 H new ATOM 0 HD23 LEU A 16 126.851 6.145 3.494 1.00 0.00 H new ATOM 286 N GLU A 17 127.694 1.776 0.082 1.00 0.00 N ATOM 287 CA GLU A 17 127.903 0.889 -1.058 1.00 0.00 C ATOM 288 C GLU A 17 126.654 0.057 -1.333 1.00 0.00 C ATOM 289 O GLU A 17 126.177 -0.006 -2.466 1.00 0.00 O ATOM 290 CB GLU A 17 129.096 -0.032 -0.799 1.00 0.00 C ATOM 291 CG GLU A 17 129.573 -0.772 -2.039 1.00 0.00 C ATOM 292 CD GLU A 17 130.864 -0.204 -2.596 1.00 0.00 C ATOM 293 OE1 GLU A 17 131.110 1.005 -2.410 1.00 0.00 O ATOM 294 OE2 GLU A 17 131.629 -0.969 -3.221 1.00 0.00 O ATOM 0 H GLU A 17 128.337 1.623 0.859 1.00 0.00 H new ATOM 0 HA GLU A 17 128.110 1.503 -1.934 1.00 0.00 H new ATOM 0 HB2 GLU A 17 129.920 0.558 -0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 17 128.824 -0.759 -0.034 1.00 0.00 H new ATOM 0 HG2 GLU A 17 129.718 -1.825 -1.796 1.00 0.00 H new ATOM 0 HG3 GLU A 17 128.799 -0.726 -2.805 1.00 0.00 H new ATOM 301 N SER A 18 126.131 -0.582 -0.292 1.00 0.00 N ATOM 302 CA SER A 18 124.939 -1.412 -0.423 1.00 0.00 C ATOM 303 C SER A 18 123.758 -0.596 -0.944 1.00 0.00 C ATOM 304 O SER A 18 122.854 -1.136 -1.581 1.00 0.00 O ATOM 305 CB SER A 18 124.580 -2.041 0.924 1.00 0.00 C ATOM 306 OG SER A 18 123.261 -2.558 0.912 1.00 0.00 O ATOM 0 H SER A 18 126.514 -0.541 0.652 1.00 0.00 H new ATOM 0 HA SER A 18 125.157 -2.202 -1.142 1.00 0.00 H new ATOM 0 HB2 SER A 18 125.285 -2.840 1.155 1.00 0.00 H new ATOM 0 HB3 SER A 18 124.674 -1.295 1.713 1.00 0.00 H new ATOM 0 HG SER A 18 123.058 -2.956 1.784 1.00 0.00 H new ATOM 312 N LEU A 19 123.773 0.705 -0.672 1.00 0.00 N ATOM 313 CA LEU A 19 122.703 1.592 -1.114 1.00 0.00 C ATOM 314 C LEU A 19 122.533 1.532 -2.629 1.00 0.00 C ATOM 315 O LEU A 19 121.429 1.311 -3.130 1.00 0.00 O ATOM 316 CB LEU A 19 122.992 3.030 -0.679 1.00 0.00 C ATOM 317 CG LEU A 19 121.805 3.990 -0.781 1.00 0.00 C ATOM 318 CD1 LEU A 19 121.063 4.062 0.544 1.00 0.00 C ATOM 319 CD2 LEU A 19 122.272 5.373 -1.209 1.00 0.00 C ATOM 0 H LEU A 19 124.515 1.169 -0.147 1.00 0.00 H new ATOM 0 HA LEU A 19 121.775 1.257 -0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 19 123.342 3.018 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.808 3.420 -1.287 1.00 0.00 H new ATOM 0 HG LEU A 19 121.119 3.611 -1.538 1.00 0.00 H new ATOM 0 HD11 LEU A 19 120.222 4.749 0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 19 120.695 3.071 0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 19 121.740 4.417 1.321 1.00 0.00 H new ATOM 0 HD21 LEU A 19 121.414 6.042 -1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 19 122.979 5.762 -0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 19 122.758 5.308 -2.182 1.00 0.00 H new ATOM 331 N GLU A 20 123.628 1.732 -3.352 1.00 0.00 N ATOM 332 CA GLU A 20 123.598 1.702 -4.809 1.00 0.00 C ATOM 333 C GLU A 20 123.210 0.316 -5.320 1.00 0.00 C ATOM 334 O GLU A 20 122.608 0.185 -6.386 1.00 0.00 O ATOM 335 CB GLU A 20 124.960 2.103 -5.379 1.00 0.00 C ATOM 336 CG GLU A 20 126.099 1.208 -4.921 1.00 0.00 C ATOM 337 CD GLU A 20 127.152 1.010 -5.994 1.00 0.00 C ATOM 338 OE1 GLU A 20 128.021 1.894 -6.144 1.00 0.00 O ATOM 339 OE2 GLU A 20 127.108 -0.030 -6.685 1.00 0.00 O ATOM 0 H GLU A 20 124.548 1.917 -2.953 1.00 0.00 H new ATOM 0 HA GLU A 20 122.846 2.417 -5.144 1.00 0.00 H new ATOM 0 HB2 GLU A 20 124.909 2.083 -6.468 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.178 3.131 -5.089 1.00 0.00 H new ATOM 0 HG2 GLU A 20 126.564 1.642 -4.036 1.00 0.00 H new ATOM 0 HG3 GLU A 20 125.698 0.238 -4.627 1.00 0.00 H new ATOM 346 N LYS A 21 123.556 -0.712 -4.554 1.00 0.00 N ATOM 347 CA LYS A 21 123.243 -2.085 -4.931 1.00 0.00 C ATOM 348 C LYS A 21 121.734 -2.314 -4.951 1.00 0.00 C ATOM 349 O LYS A 21 121.187 -2.825 -5.928 1.00 0.00 O ATOM 350 CB LYS A 21 123.908 -3.067 -3.964 1.00 0.00 C ATOM 351 CG LYS A 21 125.246 -3.595 -4.459 1.00 0.00 C ATOM 352 CD LYS A 21 126.406 -3.012 -3.666 1.00 0.00 C ATOM 353 CE LYS A 21 126.970 -4.020 -2.677 1.00 0.00 C ATOM 354 NZ LYS A 21 128.200 -4.680 -3.197 1.00 0.00 N ATOM 0 H LYS A 21 124.053 -0.621 -3.668 1.00 0.00 H new ATOM 0 HA LYS A 21 123.631 -2.257 -5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 21 124.054 -2.575 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.236 -3.908 -3.793 1.00 0.00 H new ATOM 0 HG2 LYS A 21 125.261 -4.682 -4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 21 125.366 -3.350 -5.514 1.00 0.00 H new ATOM 0 HD2 LYS A 21 127.192 -2.694 -4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 21 126.071 -2.124 -3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 21 127.197 -3.518 -1.737 1.00 0.00 H new ATOM 0 HE3 LYS A 21 126.216 -4.777 -2.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 128.553 -5.360 -2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 127.978 -5.181 -4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 128.929 -3.961 -3.380 1.00 0.00 H new ATOM 368 N LEU A 22 121.068 -1.932 -3.866 1.00 0.00 N ATOM 369 CA LEU A 22 119.623 -2.096 -3.759 1.00 0.00 C ATOM 370 C LEU A 22 118.900 -1.228 -4.785 1.00 0.00 C ATOM 371 O LEU A 22 117.840 -1.600 -5.290 1.00 0.00 O ATOM 372 CB LEU A 22 119.150 -1.741 -2.348 1.00 0.00 C ATOM 373 CG LEU A 22 117.637 -1.811 -2.135 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.318 -2.224 -0.707 1.00 0.00 C ATOM 375 CD2 LEU A 22 116.991 -0.474 -2.463 1.00 0.00 C ATOM 0 H LEU A 22 121.506 -1.507 -3.049 1.00 0.00 H new ATOM 0 HA LEU A 22 119.385 -3.140 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 22 119.633 -2.414 -1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.489 -0.732 -2.111 1.00 0.00 H new ATOM 0 HG LEU A 22 117.228 -2.564 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.237 -2.268 -0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 22 117.749 -3.205 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 22 117.739 -1.495 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 22 115.915 -0.542 -2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 22 117.404 0.299 -1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 22 117.190 -0.219 -3.504 1.00 0.00 H new ATOM 387 N TYR A 23 119.479 -0.071 -5.086 1.00 0.00 N ATOM 388 CA TYR A 23 118.889 0.850 -6.051 1.00 0.00 C ATOM 389 C TYR A 23 118.828 0.220 -7.439 1.00 0.00 C ATOM 390 O TYR A 23 117.754 0.080 -8.021 1.00 0.00 O ATOM 391 CB TYR A 23 119.692 2.149 -6.101 1.00 0.00 C ATOM 392 CG TYR A 23 119.117 3.183 -7.043 1.00 0.00 C ATOM 393 CD1 TYR A 23 119.249 3.046 -8.420 1.00 0.00 C ATOM 394 CD2 TYR A 23 118.440 4.294 -6.556 1.00 0.00 C ATOM 395 CE1 TYR A 23 118.724 3.989 -9.284 1.00 0.00 C ATOM 396 CE2 TYR A 23 117.913 5.240 -7.415 1.00 0.00 C ATOM 397 CZ TYR A 23 118.057 5.083 -8.776 1.00 0.00 C ATOM 398 OH TYR A 23 117.532 6.022 -9.634 1.00 0.00 O ATOM 0 H TYR A 23 120.356 0.252 -4.676 1.00 0.00 H new ATOM 0 HA TYR A 23 117.871 1.072 -5.730 1.00 0.00 H new ATOM 0 HB2 TYR A 23 119.744 2.573 -5.098 1.00 0.00 H new ATOM 0 HB3 TYR A 23 120.714 1.923 -6.404 1.00 0.00 H new ATOM 0 HD1 TYR A 23 119.770 2.189 -8.821 1.00 0.00 H new ATOM 0 HD2 TYR A 23 118.324 4.421 -5.490 1.00 0.00 H new ATOM 0 HE1 TYR A 23 118.836 3.869 -10.351 1.00 0.00 H new ATOM 0 HE2 TYR A 23 117.390 6.099 -7.021 1.00 0.00 H new ATOM 0 HH TYR A 23 117.093 6.729 -9.116 1.00 0.00 H new ATOM 408 N ASP A 24 119.990 -0.156 -7.963 1.00 0.00 N ATOM 409 CA ASP A 24 120.069 -0.768 -9.285 1.00 0.00 C ATOM 410 C ASP A 24 119.398 -2.140 -9.293 1.00 0.00 C ATOM 411 O ASP A 24 118.873 -2.578 -10.317 1.00 0.00 O ATOM 412 CB ASP A 24 121.530 -0.901 -9.722 1.00 0.00 C ATOM 413 CG ASP A 24 121.664 -1.413 -11.143 1.00 0.00 C ATOM 414 OD1 ASP A 24 120.715 -1.224 -11.934 1.00 0.00 O ATOM 415 OD2 ASP A 24 122.717 -2.000 -11.466 1.00 0.00 O ATOM 0 H ASP A 24 120.889 -0.048 -7.493 1.00 0.00 H new ATOM 0 HA ASP A 24 119.543 -0.122 -9.988 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.021 0.069 -9.640 1.00 0.00 H new ATOM 0 HB3 ASP A 24 122.049 -1.579 -9.044 1.00 0.00 H new ATOM 420 N HIS A 25 119.422 -2.813 -8.147 1.00 0.00 N ATOM 421 CA HIS A 25 118.816 -4.134 -8.025 1.00 0.00 C ATOM 422 C HIS A 25 117.331 -4.088 -8.367 1.00 0.00 C ATOM 423 O HIS A 25 116.855 -4.844 -9.216 1.00 0.00 O ATOM 424 CB HIS A 25 119.009 -4.676 -6.607 1.00 0.00 C ATOM 425 CG HIS A 25 120.155 -5.630 -6.482 1.00 0.00 C ATOM 426 ND1 HIS A 25 121.254 -5.597 -5.690 1.00 0.00 N flip ATOM 427 CD2 HIS A 25 120.260 -6.785 -7.229 1.00 0.00 C flip ATOM 428 CE1 HIS A 25 121.992 -6.720 -5.971 1.00 0.00 C flip ATOM 429 NE2 HIS A 25 121.371 -7.421 -6.902 1.00 0.00 N flip ATOM 0 H HIS A 25 119.854 -2.466 -7.291 1.00 0.00 H new ATOM 0 HA HIS A 25 119.311 -4.799 -8.733 1.00 0.00 H new ATOM 0 HB2 HIS A 25 119.167 -3.840 -5.926 1.00 0.00 H new ATOM 0 HB3 HIS A 25 118.094 -5.177 -6.291 1.00 0.00 H new ATOM 0 HD2 HIS A 25 119.545 -7.118 -7.967 1.00 0.00 H new ATOM 0 HE1 HIS A 25 122.929 -6.987 -5.506 1.00 0.00 H new ATOM 0 HE2 HIS A 25 121.694 -8.303 -7.301 1.00 0.00 H new ATOM 438 N LEU A 26 116.601 -3.199 -7.701 1.00 0.00 N ATOM 439 CA LEU A 26 115.169 -3.056 -7.934 1.00 0.00 C ATOM 440 C LEU A 26 114.898 -2.358 -9.263 1.00 0.00 C ATOM 441 O LEU A 26 113.865 -2.585 -9.895 1.00 0.00 O ATOM 442 CB LEU A 26 114.522 -2.273 -6.789 1.00 0.00 C ATOM 443 CG LEU A 26 113.177 -2.821 -6.307 1.00 0.00 C ATOM 444 CD1 LEU A 26 113.389 -3.916 -5.274 1.00 0.00 C ATOM 445 CD2 LEU A 26 112.321 -1.702 -5.735 1.00 0.00 C ATOM 0 H LEU A 26 116.978 -2.567 -6.995 1.00 0.00 H new ATOM 0 HA LEU A 26 114.732 -4.054 -7.976 1.00 0.00 H new ATOM 0 HB2 LEU A 26 115.213 -2.255 -5.946 1.00 0.00 H new ATOM 0 HB3 LEU A 26 114.383 -1.240 -7.109 1.00 0.00 H new ATOM 0 HG LEU A 26 112.652 -3.251 -7.160 1.00 0.00 H new ATOM 0 HD11 LEU A 26 112.422 -4.295 -4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 26 113.964 -4.729 -5.718 1.00 0.00 H new ATOM 0 HD13 LEU A 26 113.933 -3.511 -4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 26 111.368 -2.109 -5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 26 112.838 -1.242 -4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 26 112.142 -0.951 -6.505 1.00 0.00 H new ATOM 457 N ASN A 27 115.828 -1.506 -9.680 1.00 0.00 N ATOM 458 CA ASN A 27 115.687 -0.774 -10.934 1.00 0.00 C ATOM 459 C ASN A 27 115.825 -1.704 -12.136 1.00 0.00 C ATOM 460 O ASN A 27 115.299 -1.423 -13.213 1.00 0.00 O ATOM 461 CB ASN A 27 116.732 0.341 -11.017 1.00 0.00 C ATOM 462 CG ASN A 27 116.256 1.520 -11.843 1.00 0.00 C ATOM 463 OD1 ASN A 27 115.321 2.224 -11.462 1.00 0.00 O ATOM 464 ND2 ASN A 27 116.901 1.743 -12.983 1.00 0.00 N ATOM 0 H ASN A 27 116.687 -1.305 -9.169 1.00 0.00 H new ATOM 0 HA ASN A 27 114.689 -0.335 -10.954 1.00 0.00 H new ATOM 0 HB2 ASN A 27 116.977 0.681 -10.011 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.649 -0.056 -11.451 1.00 0.00 H new ATOM 0 HD21 ASN A 27 116.626 2.523 -13.580 1.00 0.00 H new ATOM 0 HD22 ASN A 27 117.671 1.134 -13.261 1.00 0.00 H new ATOM 471 N TYR A 28 116.539 -2.810 -11.948 1.00 0.00 N ATOM 472 CA TYR A 28 116.747 -3.775 -13.021 1.00 0.00 C ATOM 473 C TYR A 28 115.640 -4.826 -13.043 1.00 0.00 C ATOM 474 O TYR A 28 115.335 -5.397 -14.090 1.00 0.00 O ATOM 475 CB TYR A 28 118.109 -4.456 -12.864 1.00 0.00 C ATOM 476 CG TYR A 28 118.861 -4.616 -14.166 1.00 0.00 C ATOM 477 CD1 TYR A 28 118.505 -5.600 -15.079 1.00 0.00 C ATOM 478 CD2 TYR A 28 119.926 -3.782 -14.482 1.00 0.00 C ATOM 479 CE1 TYR A 28 119.190 -5.749 -16.271 1.00 0.00 C ATOM 480 CE2 TYR A 28 120.616 -3.924 -15.671 1.00 0.00 C ATOM 481 CZ TYR A 28 120.244 -4.909 -16.561 1.00 0.00 C ATOM 482 OH TYR A 28 120.929 -5.054 -17.746 1.00 0.00 O ATOM 0 H TYR A 28 116.982 -3.059 -11.064 1.00 0.00 H new ATOM 0 HA TYR A 28 116.722 -3.234 -13.967 1.00 0.00 H new ATOM 0 HB2 TYR A 28 118.718 -3.875 -12.172 1.00 0.00 H new ATOM 0 HB3 TYR A 28 117.965 -5.439 -12.415 1.00 0.00 H new ATOM 0 HD1 TYR A 28 117.680 -6.260 -14.854 1.00 0.00 H new ATOM 0 HD2 TYR A 28 120.220 -3.010 -13.787 1.00 0.00 H new ATOM 0 HE1 TYR A 28 118.901 -6.519 -16.971 1.00 0.00 H new ATOM 0 HE2 TYR A 28 121.442 -3.267 -15.902 1.00 0.00 H new ATOM 0 HH TYR A 28 121.642 -4.383 -17.796 1.00 0.00 H new ATOM 492 N THR A 29 115.041 -5.079 -11.883 1.00 0.00 N ATOM 493 CA THR A 29 113.971 -6.065 -11.776 1.00 0.00 C ATOM 494 C THR A 29 112.637 -5.475 -12.227 1.00 0.00 C ATOM 495 O THR A 29 112.188 -5.717 -13.348 1.00 0.00 O ATOM 496 CB THR A 29 113.861 -6.580 -10.338 1.00 0.00 C ATOM 497 OG1 THR A 29 114.538 -5.719 -9.440 1.00 0.00 O ATOM 498 CG2 THR A 29 114.428 -7.972 -10.157 1.00 0.00 C ATOM 0 H THR A 29 115.278 -4.616 -11.006 1.00 0.00 H new ATOM 0 HA THR A 29 114.215 -6.900 -12.432 1.00 0.00 H new ATOM 0 HB THR A 29 112.793 -6.609 -10.124 1.00 0.00 H new ATOM 0 HG1 THR A 29 115.505 -5.804 -9.572 1.00 0.00 H new ATOM 0 HG21 THR A 29 114.319 -8.277 -9.116 1.00 0.00 H new ATOM 0 HG22 THR A 29 113.890 -8.670 -10.798 1.00 0.00 H new ATOM 0 HG23 THR A 29 115.484 -7.972 -10.426 1.00 0.00 H new ATOM 506 N LEU A 30 112.008 -4.702 -11.348 1.00 0.00 N ATOM 507 CA LEU A 30 110.725 -4.080 -11.657 1.00 0.00 C ATOM 508 C LEU A 30 110.872 -3.050 -12.773 1.00 0.00 C ATOM 509 O LEU A 30 110.046 -2.986 -13.683 1.00 0.00 O ATOM 510 CB LEU A 30 110.142 -3.417 -10.408 1.00 0.00 C ATOM 511 CG LEU A 30 109.381 -4.357 -9.471 1.00 0.00 C ATOM 512 CD1 LEU A 30 109.492 -3.879 -8.032 1.00 0.00 C ATOM 513 CD2 LEU A 30 107.922 -4.460 -9.890 1.00 0.00 C ATOM 0 H LEU A 30 112.365 -4.491 -10.416 1.00 0.00 H new ATOM 0 HA LEU A 30 110.045 -4.861 -11.997 1.00 0.00 H new ATOM 0 HB2 LEU A 30 110.954 -2.951 -9.850 1.00 0.00 H new ATOM 0 HB3 LEU A 30 109.470 -2.617 -10.720 1.00 0.00 H new ATOM 0 HG LEU A 30 109.828 -5.349 -9.539 1.00 0.00 H new ATOM 0 HD11 LEU A 30 108.945 -4.559 -7.379 1.00 0.00 H new ATOM 0 HD12 LEU A 30 110.541 -3.857 -7.736 1.00 0.00 H new ATOM 0 HD13 LEU A 30 109.070 -2.878 -7.948 1.00 0.00 H new ATOM 0 HD21 LEU A 30 107.396 -5.133 -9.213 1.00 0.00 H new ATOM 0 HD22 LEU A 30 107.462 -3.473 -9.851 1.00 0.00 H new ATOM 0 HD23 LEU A 30 107.862 -4.849 -10.907 1.00 0.00 H new ATOM 525 N THR A 31 111.928 -2.248 -12.694 1.00 0.00 N ATOM 526 CA THR A 31 112.182 -1.221 -13.697 1.00 0.00 C ATOM 527 C THR A 31 111.041 -0.209 -13.747 1.00 0.00 C ATOM 528 O THR A 31 110.817 0.438 -14.770 1.00 0.00 O ATOM 529 CB THR A 31 112.371 -1.858 -15.076 1.00 0.00 C ATOM 530 OG1 THR A 31 112.905 -3.166 -14.953 1.00 0.00 O ATOM 531 CG2 THR A 31 113.294 -1.070 -15.980 1.00 0.00 C ATOM 0 H THR A 31 112.621 -2.289 -11.947 1.00 0.00 H new ATOM 0 HA THR A 31 113.096 -0.698 -13.416 1.00 0.00 H new ATOM 0 HB THR A 31 111.378 -1.875 -15.525 1.00 0.00 H new ATOM 0 HG1 THR A 31 113.018 -3.559 -15.844 1.00 0.00 H new ATOM 0 HG21 THR A 31 113.383 -1.578 -16.940 1.00 0.00 H new ATOM 0 HG22 THR A 31 112.887 -0.071 -16.134 1.00 0.00 H new ATOM 0 HG23 THR A 31 114.278 -0.993 -15.517 1.00 0.00 H new ATOM 539 N ASP A 32 110.325 -0.073 -12.635 1.00 0.00 N ATOM 540 CA ASP A 32 109.209 0.862 -12.554 1.00 0.00 C ATOM 541 C ASP A 32 109.619 2.136 -11.822 1.00 0.00 C ATOM 542 O ASP A 32 110.628 2.160 -11.116 1.00 0.00 O ATOM 543 CB ASP A 32 108.022 0.211 -11.843 1.00 0.00 C ATOM 544 CG ASP A 32 108.385 -0.304 -10.464 1.00 0.00 C ATOM 545 OD1 ASP A 32 109.331 0.239 -9.857 1.00 0.00 O ATOM 546 OD2 ASP A 32 107.721 -1.252 -9.991 1.00 0.00 O ATOM 0 H ASP A 32 110.498 -0.598 -11.778 1.00 0.00 H new ATOM 0 HA ASP A 32 108.915 1.127 -13.570 1.00 0.00 H new ATOM 0 HB2 ASP A 32 107.213 0.936 -11.756 1.00 0.00 H new ATOM 0 HB3 ASP A 32 107.647 -0.614 -12.449 1.00 0.00 H new ATOM 551 N ASP A 33 108.832 3.192 -11.993 1.00 0.00 N ATOM 552 CA ASP A 33 109.115 4.470 -11.348 1.00 0.00 C ATOM 553 C ASP A 33 108.958 4.368 -9.834 1.00 0.00 C ATOM 554 O ASP A 33 109.555 5.143 -9.085 1.00 0.00 O ATOM 555 CB ASP A 33 108.186 5.555 -11.896 1.00 0.00 C ATOM 556 CG ASP A 33 108.873 6.902 -12.008 1.00 0.00 C ATOM 557 OD1 ASP A 33 109.683 7.232 -11.117 1.00 0.00 O ATOM 558 OD2 ASP A 33 108.602 7.625 -12.990 1.00 0.00 O ATOM 0 H ASP A 33 107.993 3.189 -12.573 1.00 0.00 H new ATOM 0 HA ASP A 33 110.149 4.737 -11.568 1.00 0.00 H new ATOM 0 HB2 ASP A 33 107.820 5.254 -12.878 1.00 0.00 H new ATOM 0 HB3 ASP A 33 107.316 5.647 -11.246 1.00 0.00 H new ATOM 563 N GLN A 34 108.151 3.410 -9.386 1.00 0.00 N ATOM 564 CA GLN A 34 107.914 3.211 -7.960 1.00 0.00 C ATOM 565 C GLN A 34 109.224 2.990 -7.207 1.00 0.00 C ATOM 566 O GLN A 34 109.470 3.617 -6.177 1.00 0.00 O ATOM 567 CB GLN A 34 106.980 2.019 -7.740 1.00 0.00 C ATOM 568 CG GLN A 34 106.655 1.762 -6.278 1.00 0.00 C ATOM 569 CD GLN A 34 105.290 2.292 -5.883 1.00 0.00 C ATOM 570 OE1 GLN A 34 104.385 1.526 -5.552 1.00 0.00 O ATOM 571 NE2 GLN A 34 105.134 3.611 -5.918 1.00 0.00 N ATOM 0 H GLN A 34 107.650 2.759 -9.991 1.00 0.00 H new ATOM 0 HA GLN A 34 107.444 4.114 -7.570 1.00 0.00 H new ATOM 0 HB2 GLN A 34 106.052 2.190 -8.285 1.00 0.00 H new ATOM 0 HB3 GLN A 34 107.439 1.126 -8.164 1.00 0.00 H new ATOM 0 HG2 GLN A 34 106.695 0.690 -6.084 1.00 0.00 H new ATOM 0 HG3 GLN A 34 107.417 2.228 -5.653 1.00 0.00 H new ATOM 0 HE21 GLN A 34 105.911 4.209 -6.198 1.00 0.00 H new ATOM 0 HE22 GLN A 34 104.237 4.025 -5.664 1.00 0.00 H new ATOM 580 N GLU A 35 110.059 2.097 -7.726 1.00 0.00 N ATOM 581 CA GLU A 35 111.342 1.796 -7.097 1.00 0.00 C ATOM 582 C GLU A 35 112.208 3.047 -6.997 1.00 0.00 C ATOM 583 O GLU A 35 113.002 3.191 -6.067 1.00 0.00 O ATOM 584 CB GLU A 35 112.076 0.706 -7.882 1.00 0.00 C ATOM 585 CG GLU A 35 112.617 1.174 -9.225 1.00 0.00 C ATOM 586 CD GLU A 35 112.357 0.182 -10.341 1.00 0.00 C ATOM 587 OE1 GLU A 35 111.941 -0.957 -10.041 1.00 0.00 O ATOM 588 OE2 GLU A 35 112.572 0.543 -11.516 1.00 0.00 O ATOM 0 H GLU A 35 109.872 1.569 -8.579 1.00 0.00 H new ATOM 0 HA GLU A 35 111.148 1.434 -6.087 1.00 0.00 H new ATOM 0 HB2 GLU A 35 112.903 0.331 -7.279 1.00 0.00 H new ATOM 0 HB3 GLU A 35 111.396 -0.130 -8.046 1.00 0.00 H new ATOM 0 HG2 GLU A 35 112.161 2.130 -9.482 1.00 0.00 H new ATOM 0 HG3 GLU A 35 113.690 1.345 -9.140 1.00 0.00 H new ATOM 595 N LEU A 36 112.052 3.948 -7.962 1.00 0.00 N ATOM 596 CA LEU A 36 112.820 5.187 -7.980 1.00 0.00 C ATOM 597 C LEU A 36 112.467 6.067 -6.787 1.00 0.00 C ATOM 598 O LEU A 36 113.342 6.482 -6.027 1.00 0.00 O ATOM 599 CB LEU A 36 112.568 5.948 -9.284 1.00 0.00 C ATOM 600 CG LEU A 36 113.771 6.722 -9.827 1.00 0.00 C ATOM 601 CD1 LEU A 36 113.739 6.762 -11.345 1.00 0.00 C ATOM 602 CD2 LEU A 36 113.799 8.131 -9.254 1.00 0.00 C ATOM 0 H LEU A 36 111.401 3.843 -8.741 1.00 0.00 H new ATOM 0 HA LEU A 36 113.877 4.930 -7.915 1.00 0.00 H new ATOM 0 HB2 LEU A 36 112.240 5.238 -10.043 1.00 0.00 H new ATOM 0 HB3 LEU A 36 111.747 6.647 -9.125 1.00 0.00 H new ATOM 0 HG LEU A 36 114.681 6.207 -9.518 1.00 0.00 H new ATOM 0 HD11 LEU A 36 114.602 7.317 -11.713 1.00 0.00 H new ATOM 0 HD12 LEU A 36 113.767 5.745 -11.736 1.00 0.00 H new ATOM 0 HD13 LEU A 36 112.824 7.253 -11.677 1.00 0.00 H new ATOM 0 HD21 LEU A 36 114.661 8.668 -9.650 1.00 0.00 H new ATOM 0 HD22 LEU A 36 112.885 8.655 -9.533 1.00 0.00 H new ATOM 0 HD23 LEU A 36 113.871 8.081 -8.168 1.00 0.00 H new ATOM 614 N ILE A 37 111.177 6.348 -6.627 1.00 0.00 N ATOM 615 CA ILE A 37 110.707 7.178 -5.525 1.00 0.00 C ATOM 616 C ILE A 37 110.986 6.516 -4.179 1.00 0.00 C ATOM 617 O ILE A 37 111.196 7.196 -3.175 1.00 0.00 O ATOM 618 CB ILE A 37 109.197 7.469 -5.647 1.00 0.00 C ATOM 619 CG1 ILE A 37 108.747 8.429 -4.543 1.00 0.00 C ATOM 620 CG2 ILE A 37 108.398 6.175 -5.588 1.00 0.00 C ATOM 621 CD1 ILE A 37 107.298 8.851 -4.663 1.00 0.00 C ATOM 0 H ILE A 37 110.440 6.013 -7.247 1.00 0.00 H new ATOM 0 HA ILE A 37 111.254 8.119 -5.579 1.00 0.00 H new ATOM 0 HB ILE A 37 109.013 7.942 -6.612 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.899 7.953 -3.574 1.00 0.00 H new ATOM 0 HG13 ILE A 37 109.379 9.317 -4.565 1.00 0.00 H new ATOM 0 HG21 ILE A 37 107.335 6.399 -5.676 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.700 5.523 -6.408 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.586 5.674 -4.638 1.00 0.00 H new ATOM 0 HD11 ILE A 37 107.048 9.531 -3.848 1.00 0.00 H new ATOM 0 HD12 ILE A 37 107.144 9.356 -5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 37 106.657 7.971 -4.611 1.00 0.00 H new ATOM 633 N ASN A 38 110.984 5.188 -4.168 1.00 0.00 N ATOM 634 CA ASN A 38 111.236 4.434 -2.945 1.00 0.00 C ATOM 635 C ASN A 38 112.669 4.639 -2.463 1.00 0.00 C ATOM 636 O ASN A 38 112.899 5.017 -1.314 1.00 0.00 O ATOM 637 CB ASN A 38 110.966 2.945 -3.175 1.00 0.00 C ATOM 638 CG ASN A 38 110.053 2.353 -2.119 1.00 0.00 C ATOM 639 OD1 ASN A 38 110.296 2.495 -0.922 1.00 0.00 O ATOM 640 ND2 ASN A 38 108.995 1.684 -2.560 1.00 0.00 N ATOM 0 H ASN A 38 110.811 4.611 -4.991 1.00 0.00 H new ATOM 0 HA ASN A 38 110.560 4.803 -2.174 1.00 0.00 H new ATOM 0 HB2 ASN A 38 110.516 2.808 -4.158 1.00 0.00 H new ATOM 0 HB3 ASN A 38 111.912 2.403 -3.179 1.00 0.00 H new ATOM 0 HD21 ASN A 38 108.345 1.263 -1.896 1.00 0.00 H new ATOM 0 HD22 ASN A 38 108.832 1.591 -3.563 1.00 0.00 H new ATOM 647 N MET A 39 113.629 4.383 -3.346 1.00 0.00 N ATOM 648 CA MET A 39 115.038 4.537 -3.009 1.00 0.00 C ATOM 649 C MET A 39 115.384 6.004 -2.765 1.00 0.00 C ATOM 650 O MET A 39 116.278 6.318 -1.978 1.00 0.00 O ATOM 651 CB MET A 39 115.916 3.976 -4.128 1.00 0.00 C ATOM 652 CG MET A 39 116.222 2.494 -3.975 1.00 0.00 C ATOM 653 SD MET A 39 115.145 1.455 -4.980 1.00 0.00 S ATOM 654 CE MET A 39 114.245 0.570 -3.709 1.00 0.00 C ATOM 0 H MET A 39 113.456 4.068 -4.301 1.00 0.00 H new ATOM 0 HA MET A 39 115.228 3.980 -2.092 1.00 0.00 H new ATOM 0 HB2 MET A 39 115.420 4.139 -5.085 1.00 0.00 H new ATOM 0 HB3 MET A 39 116.854 4.531 -4.156 1.00 0.00 H new ATOM 0 HG2 MET A 39 117.260 2.311 -4.253 1.00 0.00 H new ATOM 0 HG3 MET A 39 116.118 2.212 -2.927 1.00 0.00 H new ATOM 0 HE1 MET A 39 114.516 -0.485 -3.739 1.00 0.00 H new ATOM 0 HE2 MET A 39 114.497 0.982 -2.732 1.00 0.00 H new ATOM 0 HE3 MET A 39 113.174 0.674 -3.882 1.00 0.00 H new ATOM 664 N TYR A 40 114.671 6.898 -3.444 1.00 0.00 N ATOM 665 CA TYR A 40 114.906 8.330 -3.298 1.00 0.00 C ATOM 666 C TYR A 40 114.670 8.779 -1.859 1.00 0.00 C ATOM 667 O TYR A 40 115.528 9.417 -1.249 1.00 0.00 O ATOM 668 CB TYR A 40 113.998 9.116 -4.247 1.00 0.00 C ATOM 669 CG TYR A 40 114.712 10.224 -4.989 1.00 0.00 C ATOM 670 CD1 TYR A 40 115.582 11.080 -4.326 1.00 0.00 C ATOM 671 CD2 TYR A 40 114.514 10.413 -6.351 1.00 0.00 C ATOM 672 CE1 TYR A 40 116.235 12.095 -5.000 1.00 0.00 C ATOM 673 CE2 TYR A 40 115.164 11.425 -7.032 1.00 0.00 C ATOM 674 CZ TYR A 40 116.024 12.262 -6.352 1.00 0.00 C ATOM 675 OH TYR A 40 116.672 13.272 -7.027 1.00 0.00 O ATOM 0 H TYR A 40 113.928 6.656 -4.099 1.00 0.00 H new ATOM 0 HA TYR A 40 115.947 8.529 -3.553 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.561 8.428 -4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 40 113.174 9.544 -3.676 1.00 0.00 H new ATOM 0 HD1 TYR A 40 115.751 10.951 -3.267 1.00 0.00 H new ATOM 0 HD2 TYR A 40 113.842 9.759 -6.886 1.00 0.00 H new ATOM 0 HE1 TYR A 40 116.907 12.754 -4.470 1.00 0.00 H new ATOM 0 HE2 TYR A 40 114.999 11.560 -8.091 1.00 0.00 H new ATOM 0 HH TYR A 40 116.414 13.252 -7.972 1.00 0.00 H new ATOM 685 N ARG A 41 113.502 8.443 -1.323 1.00 0.00 N ATOM 686 CA ARG A 41 113.152 8.812 0.044 1.00 0.00 C ATOM 687 C ARG A 41 114.129 8.198 1.040 1.00 0.00 C ATOM 688 O ARG A 41 114.655 8.887 1.914 1.00 0.00 O ATOM 689 CB ARG A 41 111.726 8.363 0.368 1.00 0.00 C ATOM 690 CG ARG A 41 110.668 9.396 0.016 1.00 0.00 C ATOM 691 CD ARG A 41 110.005 9.083 -1.315 1.00 0.00 C ATOM 692 NE ARG A 41 110.701 9.711 -2.436 1.00 0.00 N ATOM 693 CZ ARG A 41 110.573 10.994 -2.763 1.00 0.00 C ATOM 694 NH1 ARG A 41 109.781 11.791 -2.058 1.00 0.00 N ATOM 695 NH2 ARG A 41 111.242 11.484 -3.798 1.00 0.00 N ATOM 0 H ARG A 41 112.781 7.915 -1.815 1.00 0.00 H new ATOM 0 HA ARG A 41 113.211 9.897 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.514 7.440 -0.171 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.659 8.134 1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 41 109.913 9.427 0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 41 111.124 10.385 -0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 41 109.981 8.003 -1.463 1.00 0.00 H new ATOM 0 HD3 ARG A 41 108.970 9.425 -1.294 1.00 0.00 H new ATOM 0 HE ARG A 41 111.322 9.131 -3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 41 109.265 11.421 -1.259 1.00 0.00 H new ATOM 0 HH12 ARG A 41 109.688 12.774 -2.314 1.00 0.00 H new ATOM 0 HH21 ARG A 41 111.854 10.877 -4.343 1.00 0.00 H new ATOM 0 HH22 ARG A 41 111.144 12.468 -4.049 1.00 0.00 H new ATOM 709 N ALA A 42 114.370 6.898 0.901 1.00 0.00 N ATOM 710 CA ALA A 42 115.285 6.192 1.790 1.00 0.00 C ATOM 711 C ALA A 42 116.711 6.709 1.634 1.00 0.00 C ATOM 712 O ALA A 42 117.434 6.873 2.616 1.00 0.00 O ATOM 713 CB ALA A 42 115.231 4.696 1.521 1.00 0.00 C ATOM 0 H ALA A 42 113.945 6.313 0.182 1.00 0.00 H new ATOM 0 HA ALA A 42 114.971 6.377 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 42 115.919 4.181 2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 42 114.218 4.332 1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 42 115.518 4.502 0.488 1.00 0.00 H new ATOM 719 N ALA A 43 117.110 6.963 0.391 1.00 0.00 N ATOM 720 CA ALA A 43 118.450 7.461 0.106 1.00 0.00 C ATOM 721 C ALA A 43 118.618 8.896 0.595 1.00 0.00 C ATOM 722 O ALA A 43 119.595 9.221 1.271 1.00 0.00 O ATOM 723 CB ALA A 43 118.738 7.374 -1.386 1.00 0.00 C ATOM 0 H ALA A 43 116.524 6.832 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 43 119.165 6.836 0.641 1.00 0.00 H new ATOM 0 HB1 ALA A 43 119.742 7.749 -1.585 1.00 0.00 H new ATOM 0 HB2 ALA A 43 118.668 6.336 -1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 43 118.011 7.975 -1.933 1.00 0.00 H new ATOM 729 N ASP A 44 117.661 9.750 0.249 1.00 0.00 N ATOM 730 CA ASP A 44 117.704 11.150 0.653 1.00 0.00 C ATOM 731 C ASP A 44 117.720 11.280 2.172 1.00 0.00 C ATOM 732 O ASP A 44 118.570 11.968 2.737 1.00 0.00 O ATOM 733 CB ASP A 44 116.502 11.904 0.079 1.00 0.00 C ATOM 734 CG ASP A 44 116.756 12.411 -1.328 1.00 0.00 C ATOM 735 OD1 ASP A 44 117.489 11.735 -2.079 1.00 0.00 O ATOM 736 OD2 ASP A 44 116.222 13.485 -1.678 1.00 0.00 O ATOM 0 H ASP A 44 116.846 9.497 -0.310 1.00 0.00 H new ATOM 0 HA ASP A 44 118.622 11.587 0.260 1.00 0.00 H new ATOM 0 HB2 ASP A 44 115.633 11.246 0.074 1.00 0.00 H new ATOM 0 HB3 ASP A 44 116.261 12.746 0.728 1.00 0.00 H new ATOM 741 N HIS A 45 116.776 10.614 2.830 1.00 0.00 N ATOM 742 CA HIS A 45 116.684 10.656 4.284 1.00 0.00 C ATOM 743 C HIS A 45 117.960 10.121 4.925 1.00 0.00 C ATOM 744 O HIS A 45 118.513 10.737 5.837 1.00 0.00 O ATOM 745 CB HIS A 45 115.479 9.844 4.763 1.00 0.00 C ATOM 746 CG HIS A 45 114.225 10.652 4.890 1.00 0.00 C ATOM 747 ND1 HIS A 45 114.209 11.947 5.365 1.00 0.00 N ATOM 748 CD2 HIS A 45 112.938 10.343 4.601 1.00 0.00 C ATOM 749 CE1 HIS A 45 112.967 12.398 5.363 1.00 0.00 C ATOM 750 NE2 HIS A 45 112.178 11.446 4.903 1.00 0.00 N ATOM 0 H HIS A 45 116.064 10.039 2.379 1.00 0.00 H new ATOM 0 HA HIS A 45 116.556 11.696 4.586 1.00 0.00 H new ATOM 0 HB2 HIS A 45 115.304 9.024 4.067 1.00 0.00 H new ATOM 0 HB3 HIS A 45 115.713 9.397 5.729 1.00 0.00 H new ATOM 0 HD2 HIS A 45 112.577 9.404 4.207 1.00 0.00 H new ATOM 0 HE1 HIS A 45 112.651 13.380 5.684 1.00 0.00 H new ATOM 0 HE2 HIS A 45 111.167 11.518 4.790 1.00 0.00 H new ATOM 759 N ARG A 46 118.423 8.972 4.445 1.00 0.00 N ATOM 760 CA ARG A 46 119.635 8.355 4.972 1.00 0.00 C ATOM 761 C ARG A 46 120.839 9.270 4.782 1.00 0.00 C ATOM 762 O ARG A 46 121.577 9.545 5.728 1.00 0.00 O ATOM 763 CB ARG A 46 119.887 7.011 4.286 1.00 0.00 C ATOM 764 CG ARG A 46 120.891 6.134 5.015 1.00 0.00 C ATOM 765 CD ARG A 46 120.219 5.285 6.081 1.00 0.00 C ATOM 766 NE ARG A 46 120.371 5.861 7.415 1.00 0.00 N ATOM 767 CZ ARG A 46 120.093 5.208 8.542 1.00 0.00 C ATOM 768 NH1 ARG A 46 119.652 3.957 8.500 1.00 0.00 N ATOM 769 NH2 ARG A 46 120.259 5.807 9.714 1.00 0.00 N ATOM 0 H ARG A 46 117.977 8.449 3.691 1.00 0.00 H new ATOM 0 HA ARG A 46 119.494 8.189 6.040 1.00 0.00 H new ATOM 0 HB2 ARG A 46 118.943 6.474 4.201 1.00 0.00 H new ATOM 0 HB3 ARG A 46 120.244 7.192 3.272 1.00 0.00 H new ATOM 0 HG2 ARG A 46 121.398 5.487 4.299 1.00 0.00 H new ATOM 0 HG3 ARG A 46 121.655 6.760 5.475 1.00 0.00 H new ATOM 0 HD2 ARG A 46 119.159 5.183 5.849 1.00 0.00 H new ATOM 0 HD3 ARG A 46 120.646 4.282 6.068 1.00 0.00 H new ATOM 0 HE ARG A 46 120.710 6.820 7.488 1.00 0.00 H new ATOM 0 HH11 ARG A 46 119.525 3.491 7.602 1.00 0.00 H new ATOM 0 HH12 ARG A 46 119.441 3.461 9.366 1.00 0.00 H new ATOM 0 HH21 ARG A 46 120.600 6.768 9.752 1.00 0.00 H new ATOM 0 HH22 ARG A 46 120.046 5.307 10.577 1.00 0.00 H new ATOM 783 N ARG A 47 121.032 9.738 3.554 1.00 0.00 N ATOM 784 CA ARG A 47 122.147 10.622 3.239 1.00 0.00 C ATOM 785 C ARG A 47 122.067 11.912 4.049 1.00 0.00 C ATOM 786 O ARG A 47 123.053 12.346 4.647 1.00 0.00 O ATOM 787 CB ARG A 47 122.164 10.946 1.744 1.00 0.00 C ATOM 788 CG ARG A 47 123.563 11.035 1.155 1.00 0.00 C ATOM 789 CD ARG A 47 124.166 9.657 0.941 1.00 0.00 C ATOM 790 NE ARG A 47 125.520 9.730 0.398 1.00 0.00 N ATOM 791 CZ ARG A 47 125.794 9.959 -0.885 1.00 0.00 C ATOM 792 NH1 ARG A 47 124.810 10.137 -1.759 1.00 0.00 N ATOM 793 NH2 ARG A 47 127.054 10.010 -1.296 1.00 0.00 N ATOM 0 H ARG A 47 120.430 9.520 2.760 1.00 0.00 H new ATOM 0 HA ARG A 47 123.070 10.106 3.502 1.00 0.00 H new ATOM 0 HB2 ARG A 47 121.602 10.181 1.209 1.00 0.00 H new ATOM 0 HB3 ARG A 47 121.649 11.893 1.580 1.00 0.00 H new ATOM 0 HG2 ARG A 47 123.526 11.568 0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 47 124.203 11.614 1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 47 124.184 9.118 1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 47 123.533 9.086 0.261 1.00 0.00 H new ATOM 0 HE ARG A 47 126.302 9.598 1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 47 123.839 10.099 -1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 47 125.025 10.312 -2.741 1.00 0.00 H new ATOM 0 HH21 ARG A 47 127.814 9.874 -0.629 1.00 0.00 H new ATOM 0 HH22 ARG A 47 127.263 10.185 -2.279 1.00 0.00 H new ATOM 807 N ALA A 48 120.886 12.522 4.065 1.00 0.00 N ATOM 808 CA ALA A 48 120.676 13.763 4.801 1.00 0.00 C ATOM 809 C ALA A 48 120.896 13.559 6.296 1.00 0.00 C ATOM 810 O ALA A 48 121.493 14.401 6.967 1.00 0.00 O ATOM 811 CB ALA A 48 119.278 14.302 4.538 1.00 0.00 C ATOM 0 H ALA A 48 120.060 12.177 3.576 1.00 0.00 H new ATOM 0 HA ALA A 48 121.406 14.493 4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 48 119.135 15.229 5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 48 119.157 14.496 3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.539 13.568 4.859 1.00 0.00 H new ATOM 817 N GLU A 49 120.406 12.438 6.814 1.00 0.00 N ATOM 818 CA GLU A 49 120.548 12.125 8.231 1.00 0.00 C ATOM 819 C GLU A 49 121.998 11.795 8.572 1.00 0.00 C ATOM 820 O GLU A 49 122.453 12.040 9.689 1.00 0.00 O ATOM 821 CB GLU A 49 119.643 10.953 8.611 1.00 0.00 C ATOM 822 CG GLU A 49 118.240 11.375 9.017 1.00 0.00 C ATOM 823 CD GLU A 49 117.643 10.467 10.075 1.00 0.00 C ATOM 824 OE1 GLU A 49 118.417 9.829 10.817 1.00 0.00 O ATOM 825 OE2 GLU A 49 116.398 10.395 10.160 1.00 0.00 O ATOM 0 H GLU A 49 119.907 11.731 6.274 1.00 0.00 H new ATOM 0 HA GLU A 49 120.249 13.004 8.803 1.00 0.00 H new ATOM 0 HB2 GLU A 49 119.577 10.267 7.767 1.00 0.00 H new ATOM 0 HB3 GLU A 49 120.100 10.403 9.434 1.00 0.00 H new ATOM 0 HG2 GLU A 49 118.266 12.398 9.393 1.00 0.00 H new ATOM 0 HG3 GLU A 49 117.596 11.376 8.138 1.00 0.00 H new ATOM 832 N LEU A 50 122.716 11.235 7.605 1.00 0.00 N ATOM 833 CA LEU A 50 124.113 10.868 7.804 1.00 0.00 C ATOM 834 C LEU A 50 125.015 12.102 7.791 1.00 0.00 C ATOM 835 O LEU A 50 126.077 12.112 8.413 1.00 0.00 O ATOM 836 CB LEU A 50 124.563 9.886 6.722 1.00 0.00 C ATOM 837 CG LEU A 50 124.343 8.409 7.056 1.00 0.00 C ATOM 838 CD1 LEU A 50 124.109 7.603 5.788 1.00 0.00 C ATOM 839 CD2 LEU A 50 125.529 7.856 7.833 1.00 0.00 C ATOM 0 H LEU A 50 122.353 11.025 6.675 1.00 0.00 H new ATOM 0 HA LEU A 50 124.197 10.391 8.780 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.031 10.117 5.799 1.00 0.00 H new ATOM 0 HB3 LEU A 50 125.624 10.045 6.527 1.00 0.00 H new ATOM 0 HG LEU A 50 123.454 8.326 7.682 1.00 0.00 H new ATOM 0 HD11 LEU A 50 123.955 6.555 6.046 1.00 0.00 H new ATOM 0 HD12 LEU A 50 123.227 7.983 5.273 1.00 0.00 H new ATOM 0 HD13 LEU A 50 124.977 7.692 5.135 1.00 0.00 H new ATOM 0 HD21 LEU A 50 125.356 6.805 8.062 1.00 0.00 H new ATOM 0 HD22 LEU A 50 126.434 7.952 7.233 1.00 0.00 H new ATOM 0 HD23 LEU A 50 125.648 8.415 8.761 1.00 0.00 H new ATOM 851 N VAL A 51 124.586 13.139 7.077 1.00 0.00 N ATOM 852 CA VAL A 51 125.361 14.370 6.981 1.00 0.00 C ATOM 853 C VAL A 51 124.931 15.386 8.039 1.00 0.00 C ATOM 854 O VAL A 51 125.770 16.004 8.694 1.00 0.00 O ATOM 855 CB VAL A 51 125.234 15.009 5.582 1.00 0.00 C ATOM 856 CG1 VAL A 51 123.794 15.418 5.304 1.00 0.00 C ATOM 857 CG2 VAL A 51 126.170 16.201 5.450 1.00 0.00 C ATOM 0 H VAL A 51 123.708 13.151 6.558 1.00 0.00 H new ATOM 0 HA VAL A 51 126.402 14.097 7.154 1.00 0.00 H new ATOM 0 HB VAL A 51 125.523 14.265 4.839 1.00 0.00 H new ATOM 0 HG11 VAL A 51 123.728 15.866 4.313 1.00 0.00 H new ATOM 0 HG12 VAL A 51 123.151 14.539 5.348 1.00 0.00 H new ATOM 0 HG13 VAL A 51 123.471 16.142 6.052 1.00 0.00 H new ATOM 0 HG21 VAL A 51 126.065 16.637 4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 51 125.917 16.947 6.203 1.00 0.00 H new ATOM 0 HG23 VAL A 51 127.199 15.873 5.596 1.00 0.00 H new