USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 479 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 58 ASN : amide:sc= 0.846 K(o=0.71,f=-0.14) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc= -0.137 USER MOD Set 2.1: A 24 HIS : no HD1:sc= -1.09 K(o=-0.16,f=-6.2!) USER MOD Set 2.2: A 43 TYR OH : rot -9:sc= 0.931 USER MOD Set 3.1: A 30 CYS SG : rot 131:sc= 2.18 USER MOD Set 3.2: A 33 CYS SG : rot -39:sc= 1.2 USER MOD Set 3.3: A 63 CYS SG : rot -150:sc= 0.623 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.9 X(o=-1.9,f=-1.6) USER MOD Single : A 16 CYS SG : rot 69:sc= 0.319 USER MOD Single : A 17 THR OG1 : rot 76:sc= 0.0351 USER MOD Single : A 20 GLN : amide:sc= 0.146 X(o=0.15,f=-0.024) USER MOD Single : A 21 THR OG1 : rot 158:sc= -1.08! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 30:sc= -0.156 USER MOD Single : A 34 LYS NZ :NH3+ -157:sc= 1.24 (180deg=0.632) USER MOD Single : A 35 GLN : amide:sc= -0.377 X(o=-0.38,f=-0.16) USER MOD Single : A 36 GLN : amide:sc= -0.493 X(o=-0.49,f=0) USER MOD Single : A 51 CYS SG : rot 180:sc= 0.019 USER MOD Single : A 54 TYR OH : rot 32:sc= 0.833 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 64.219 2.988 -6.868 1.00 0.00 N ATOM 157 CA PRO A 9 65.486 3.559 -7.351 1.00 0.00 C ATOM 158 C PRO A 9 66.647 2.624 -7.043 1.00 0.00 C ATOM 159 O PRO A 9 66.468 1.441 -6.904 1.00 0.00 O ATOM 160 CB PRO A 9 65.652 4.799 -6.477 1.00 0.00 C ATOM 161 CG PRO A 9 64.924 4.496 -5.233 1.00 0.00 C ATOM 162 CD PRO A 9 63.828 3.539 -5.569 1.00 0.00 C ATOM 0 HA PRO A 9 65.476 3.744 -8.425 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.704 5.002 -6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 9 65.244 5.683 -6.967 1.00 0.00 H new ATOM 0 HG2 PRO A 9 65.596 4.063 -4.493 1.00 0.00 H new ATOM 0 HG3 PRO A 9 64.515 5.408 -4.797 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.737 2.757 -4.815 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.863 4.042 -5.624 1.00 0.00 H new ATOM 170 N ARG A 10 67.841 3.153 -7.022 1.00 0.00 N ATOM 171 CA ARG A 10 68.984 2.440 -6.502 1.00 0.00 C ATOM 172 C ARG A 10 69.647 3.266 -5.449 1.00 0.00 C ATOM 173 O ARG A 10 70.713 2.919 -4.940 1.00 0.00 O ATOM 174 CB ARG A 10 69.975 2.071 -7.581 1.00 0.00 C ATOM 175 CG ARG A 10 69.730 0.710 -8.186 1.00 0.00 C ATOM 176 CD ARG A 10 68.465 0.644 -9.019 1.00 0.00 C ATOM 177 NE ARG A 10 68.177 -0.714 -9.471 1.00 0.00 N ATOM 178 CZ ARG A 10 66.984 -1.328 -9.351 1.00 0.00 C ATOM 179 NH1 ARG A 10 65.973 -0.733 -8.715 1.00 0.00 N ATOM 180 NH2 ARG A 10 66.816 -2.557 -9.831 1.00 0.00 N ATOM 0 H ARG A 10 68.052 4.090 -7.364 1.00 0.00 H new ATOM 0 HA ARG A 10 68.625 1.505 -6.072 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.937 2.822 -8.370 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.981 2.098 -7.163 1.00 0.00 H new ATOM 0 HG2 ARG A 10 70.582 0.438 -8.809 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.670 -0.030 -7.388 1.00 0.00 H new ATOM 0 HD2 ARG A 10 67.625 1.016 -8.433 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.566 1.300 -9.884 1.00 0.00 H new ATOM 0 HE ARG A 10 68.935 -1.236 -9.910 1.00 0.00 H new ATOM 0 HH11 ARG A 10 66.099 0.196 -8.314 1.00 0.00 H new ATOM 0 HH12 ARG A 10 65.074 -1.207 -8.630 1.00 0.00 H new ATOM 0 HH21 ARG A 10 67.591 -3.035 -10.290 1.00 0.00 H new ATOM 0 HH22 ARG A 10 65.912 -3.021 -9.740 1.00 0.00 H new ATOM 194 N LYS A 11 69.003 4.364 -5.107 1.00 0.00 N ATOM 195 CA LYS A 11 69.522 5.257 -4.133 1.00 0.00 C ATOM 196 C LYS A 11 68.615 5.263 -2.943 1.00 0.00 C ATOM 197 O LYS A 11 67.388 5.287 -3.089 1.00 0.00 O ATOM 198 CB LYS A 11 69.591 6.653 -4.701 1.00 0.00 C ATOM 199 CG LYS A 11 70.384 6.768 -5.993 1.00 0.00 C ATOM 200 CD LYS A 11 71.866 6.666 -5.715 1.00 0.00 C ATOM 201 CE LYS A 11 72.692 6.817 -6.974 1.00 0.00 C ATOM 202 NZ LYS A 11 74.134 6.851 -6.671 1.00 0.00 N ATOM 0 H LYS A 11 68.108 4.647 -5.505 1.00 0.00 H new ATOM 0 HA LYS A 11 70.522 4.933 -3.844 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.577 7.010 -4.879 1.00 0.00 H new ATOM 0 HB3 LYS A 11 70.035 7.313 -3.956 1.00 0.00 H new ATOM 0 HG2 LYS A 11 70.082 5.980 -6.683 1.00 0.00 H new ATOM 0 HG3 LYS A 11 70.164 7.719 -6.479 1.00 0.00 H new ATOM 0 HD2 LYS A 11 72.154 7.435 -4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 11 72.083 5.703 -5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 11 72.480 5.989 -7.651 1.00 0.00 H new ATOM 0 HE3 LYS A 11 72.406 7.733 -7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 74.672 6.955 -7.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 74.338 7.656 -6.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 74.411 5.966 -6.200 1.00 0.00 H new ATOM 216 N LEU A 12 69.205 5.272 -1.794 1.00 0.00 N ATOM 217 CA LEU A 12 68.498 5.303 -0.537 1.00 0.00 C ATOM 218 C LEU A 12 67.592 6.545 -0.351 1.00 0.00 C ATOM 219 O LEU A 12 66.409 6.387 -0.042 1.00 0.00 O ATOM 220 CB LEU A 12 69.474 5.181 0.624 1.00 0.00 C ATOM 221 CG LEU A 12 68.891 5.468 1.995 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.811 4.485 2.346 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.947 5.418 3.019 1.00 0.00 C ATOM 0 H LEU A 12 70.220 5.258 -1.690 1.00 0.00 H new ATOM 0 HA LEU A 12 67.828 4.444 -0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.885 4.172 0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 12 70.306 5.864 0.451 1.00 0.00 H new ATOM 0 HG LEU A 12 68.455 6.467 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.414 4.718 3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 12 67.010 4.546 1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 12 68.224 3.476 2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.515 5.626 3.998 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.401 4.427 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.709 6.164 2.793 1.00 0.00 H new ATOM 235 N PRO A 13 68.092 7.791 -0.555 1.00 0.00 N ATOM 236 CA PRO A 13 67.291 8.988 -0.283 1.00 0.00 C ATOM 237 C PRO A 13 66.111 9.096 -1.249 1.00 0.00 C ATOM 238 O PRO A 13 65.015 9.533 -0.879 1.00 0.00 O ATOM 239 CB PRO A 13 68.305 10.122 -0.465 1.00 0.00 C ATOM 240 CG PRO A 13 69.276 9.594 -1.446 1.00 0.00 C ATOM 241 CD PRO A 13 69.434 8.153 -1.092 1.00 0.00 C ATOM 0 HA PRO A 13 66.830 8.994 0.705 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.825 11.030 -0.831 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.790 10.376 0.477 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.911 9.713 -2.466 1.00 0.00 H new ATOM 0 HG3 PRO A 13 70.227 10.123 -1.384 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.697 7.550 -1.961 1.00 0.00 H new ATOM 0 HD3 PRO A 13 70.219 8.003 -0.351 1.00 0.00 H new ATOM 249 N GLN A 14 66.340 8.647 -2.465 1.00 0.00 N ATOM 250 CA GLN A 14 65.334 8.623 -3.483 1.00 0.00 C ATOM 251 C GLN A 14 64.279 7.564 -3.143 1.00 0.00 C ATOM 252 O GLN A 14 63.098 7.751 -3.387 1.00 0.00 O ATOM 253 CB GLN A 14 65.972 8.312 -4.818 1.00 0.00 C ATOM 254 CG GLN A 14 65.064 8.582 -5.985 1.00 0.00 C ATOM 255 CD GLN A 14 65.629 8.116 -7.313 1.00 0.00 C ATOM 256 OE1 GLN A 14 64.877 7.755 -8.221 1.00 0.00 O ATOM 257 NE2 GLN A 14 66.940 8.115 -7.453 1.00 0.00 N ATOM 0 H GLN A 14 67.244 8.286 -2.769 1.00 0.00 H new ATOM 0 HA GLN A 14 64.850 9.598 -3.538 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.879 8.906 -4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 14 66.273 7.264 -4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 14 64.108 8.088 -5.813 1.00 0.00 H new ATOM 0 HG3 GLN A 14 64.865 9.652 -6.040 1.00 0.00 H new ATOM 0 HE21 GLN A 14 67.535 8.420 -6.683 1.00 0.00 H new ATOM 0 HE22 GLN A 14 67.359 7.810 -8.331 1.00 0.00 H new ATOM 266 N LEU A 15 64.721 6.453 -2.577 1.00 0.00 N ATOM 267 CA LEU A 15 63.830 5.408 -2.161 1.00 0.00 C ATOM 268 C LEU A 15 62.946 5.876 -1.042 1.00 0.00 C ATOM 269 O LEU A 15 61.782 5.550 -0.992 1.00 0.00 O ATOM 270 CB LEU A 15 64.622 4.242 -1.682 1.00 0.00 C ATOM 271 CG LEU A 15 63.816 3.090 -1.171 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.988 2.450 -2.284 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.729 2.116 -0.558 1.00 0.00 C ATOM 0 H LEU A 15 65.706 6.260 -2.398 1.00 0.00 H new ATOM 0 HA LEU A 15 63.212 5.126 -3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 15 65.251 3.890 -2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 15 65.289 4.578 -0.888 1.00 0.00 H new ATOM 0 HG LEU A 15 63.108 3.447 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 15 62.415 1.617 -1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 15 62.306 3.190 -2.702 1.00 0.00 H new ATOM 0 HD13 LEU A 15 63.652 2.086 -3.068 1.00 0.00 H new ATOM 0 HD21 LEU A 15 64.157 1.269 -0.180 1.00 0.00 H new ATOM 0 HD22 LEU A 15 65.443 1.767 -1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 15 65.265 2.588 0.265 1.00 0.00 H new ATOM 285 N CYS A 16 63.509 6.626 -0.147 1.00 0.00 N ATOM 286 CA CYS A 16 62.751 7.174 0.963 1.00 0.00 C ATOM 287 C CYS A 16 61.593 8.032 0.419 1.00 0.00 C ATOM 288 O CYS A 16 60.478 7.993 0.938 1.00 0.00 O ATOM 289 CB CYS A 16 63.671 7.994 1.856 1.00 0.00 C ATOM 290 SG CYS A 16 65.048 7.063 2.559 1.00 0.00 S ATOM 0 H CYS A 16 64.497 6.881 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 16 62.329 6.366 1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 16 64.069 8.828 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 16 63.083 8.420 2.669 1.00 0.00 H new ATOM 0 HG CYS A 16 65.885 6.748 1.616 1.00 0.00 H new ATOM 296 N THR A 17 61.875 8.749 -0.654 1.00 0.00 N ATOM 297 CA THR A 17 60.900 9.518 -1.381 1.00 0.00 C ATOM 298 C THR A 17 59.735 8.607 -1.847 1.00 0.00 C ATOM 299 O THR A 17 58.551 8.933 -1.661 1.00 0.00 O ATOM 300 CB THR A 17 61.610 10.179 -2.570 1.00 0.00 C ATOM 301 OG1 THR A 17 62.499 11.216 -2.115 1.00 0.00 O ATOM 302 CG2 THR A 17 60.659 10.682 -3.622 1.00 0.00 C ATOM 0 H THR A 17 62.814 8.809 -1.048 1.00 0.00 H new ATOM 0 HA THR A 17 60.466 10.289 -0.745 1.00 0.00 H new ATOM 0 HB THR A 17 62.203 9.404 -3.056 1.00 0.00 H new ATOM 0 HG1 THR A 17 63.306 10.811 -1.733 1.00 0.00 H new ATOM 0 HG21 THR A 17 61.224 11.138 -4.435 1.00 0.00 H new ATOM 0 HG22 THR A 17 60.072 9.849 -4.010 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.991 11.423 -3.184 1.00 0.00 H new ATOM 310 N GLU A 18 60.101 7.465 -2.384 1.00 0.00 N ATOM 311 CA GLU A 18 59.184 6.430 -2.832 1.00 0.00 C ATOM 312 C GLU A 18 58.284 5.946 -1.706 1.00 0.00 C ATOM 313 O GLU A 18 57.062 5.899 -1.847 1.00 0.00 O ATOM 314 CB GLU A 18 60.010 5.319 -3.345 1.00 0.00 C ATOM 315 CG GLU A 18 60.661 5.674 -4.633 1.00 0.00 C ATOM 316 CD GLU A 18 59.836 5.308 -5.824 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.879 6.040 -6.155 1.00 0.00 O ATOM 318 OE2 GLU A 18 60.151 4.304 -6.481 1.00 0.00 O ATOM 0 H GLU A 18 61.080 7.218 -2.528 1.00 0.00 H new ATOM 0 HA GLU A 18 58.525 6.825 -3.605 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.772 5.061 -2.610 1.00 0.00 H new ATOM 0 HB3 GLU A 18 59.388 4.435 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.859 6.746 -4.650 1.00 0.00 H new ATOM 0 HG3 GLU A 18 61.626 5.170 -4.697 1.00 0.00 H new ATOM 325 N LEU A 19 58.897 5.603 -0.582 1.00 0.00 N ATOM 326 CA LEU A 19 58.188 5.217 0.620 1.00 0.00 C ATOM 327 C LEU A 19 57.459 6.365 1.297 1.00 0.00 C ATOM 328 O LEU A 19 56.864 6.166 2.363 1.00 0.00 O ATOM 329 CB LEU A 19 59.133 4.580 1.612 1.00 0.00 C ATOM 330 CG LEU A 19 59.573 3.162 1.324 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.788 3.114 0.457 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.795 2.437 2.587 1.00 0.00 C ATOM 0 H LEU A 19 59.912 5.586 -0.483 1.00 0.00 H new ATOM 0 HA LEU A 19 57.432 4.502 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 19 60.024 5.204 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.657 4.595 2.592 1.00 0.00 H new ATOM 0 HG LEU A 19 58.773 2.671 0.769 1.00 0.00 H new ATOM 0 HD11 LEU A 19 61.066 2.075 0.278 1.00 0.00 H new ATOM 0 HD12 LEU A 19 60.576 3.602 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.610 3.629 0.954 1.00 0.00 H new ATOM 0 HD21 LEU A 19 60.112 1.417 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.569 2.942 3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.869 2.415 3.162 1.00 0.00 H new ATOM 344 N GLN A 20 57.521 7.563 0.696 1.00 0.00 N ATOM 345 CA GLN A 20 56.810 8.742 1.191 1.00 0.00 C ATOM 346 C GLN A 20 57.307 9.129 2.583 1.00 0.00 C ATOM 347 O GLN A 20 56.571 9.718 3.387 1.00 0.00 O ATOM 348 CB GLN A 20 55.309 8.448 1.225 1.00 0.00 C ATOM 349 CG GLN A 20 54.665 8.252 -0.139 1.00 0.00 C ATOM 350 CD GLN A 20 54.647 9.512 -0.977 1.00 0.00 C ATOM 351 OE1 GLN A 20 53.712 10.309 -0.885 1.00 0.00 O ATOM 352 NE2 GLN A 20 55.629 9.684 -1.827 1.00 0.00 N ATOM 0 H GLN A 20 58.067 7.737 -0.148 1.00 0.00 H new ATOM 0 HA GLN A 20 57.001 9.580 0.521 1.00 0.00 H new ATOM 0 HB2 GLN A 20 55.142 7.551 1.822 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.804 9.269 1.735 1.00 0.00 H new ATOM 0 HG2 GLN A 20 55.203 7.472 -0.679 1.00 0.00 H new ATOM 0 HG3 GLN A 20 53.643 7.899 -0.003 1.00 0.00 H new ATOM 0 HE21 GLN A 20 56.387 9.003 -1.875 1.00 0.00 H new ATOM 0 HE22 GLN A 20 55.636 10.499 -2.440 1.00 0.00 H new ATOM 361 N THR A 21 58.553 8.853 2.844 1.00 0.00 N ATOM 362 CA THR A 21 59.103 9.068 4.143 1.00 0.00 C ATOM 363 C THR A 21 60.582 9.512 4.015 1.00 0.00 C ATOM 364 O THR A 21 61.024 9.914 2.932 1.00 0.00 O ATOM 365 CB THR A 21 58.965 7.751 4.975 1.00 0.00 C ATOM 366 OG1 THR A 21 59.227 8.008 6.341 1.00 0.00 O ATOM 367 CG2 THR A 21 59.924 6.664 4.483 1.00 0.00 C ATOM 0 H THR A 21 59.210 8.474 2.162 1.00 0.00 H new ATOM 0 HA THR A 21 58.563 9.861 4.661 1.00 0.00 H new ATOM 0 HB THR A 21 57.943 7.395 4.847 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.812 7.310 6.890 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.797 5.766 5.087 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.708 6.433 3.440 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.951 7.018 4.571 1.00 0.00 H new ATOM 375 N THR A 22 61.321 9.483 5.099 1.00 0.00 N ATOM 376 CA THR A 22 62.718 9.807 5.044 1.00 0.00 C ATOM 377 C THR A 22 63.505 8.662 5.688 1.00 0.00 C ATOM 378 O THR A 22 62.903 7.741 6.260 1.00 0.00 O ATOM 379 CB THR A 22 63.011 11.114 5.790 1.00 0.00 C ATOM 380 OG1 THR A 22 61.857 11.968 5.690 1.00 0.00 O ATOM 381 CG2 THR A 22 64.174 11.842 5.116 1.00 0.00 C ATOM 0 H THR A 22 60.974 9.238 6.026 1.00 0.00 H new ATOM 0 HA THR A 22 63.013 9.940 4.003 1.00 0.00 H new ATOM 0 HB THR A 22 63.253 10.888 6.828 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.029 12.808 6.165 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.380 12.771 5.649 1.00 0.00 H new ATOM 0 HG22 THR A 22 65.061 11.208 5.136 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.912 12.067 4.082 1.00 0.00 H new ATOM 389 N ILE A 23 64.837 8.735 5.628 1.00 0.00 N ATOM 390 CA ILE A 23 65.752 7.733 6.179 1.00 0.00 C ATOM 391 C ILE A 23 65.466 7.453 7.661 1.00 0.00 C ATOM 392 O ILE A 23 65.646 6.355 8.185 1.00 0.00 O ATOM 393 CB ILE A 23 67.182 8.244 6.119 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.482 8.781 4.743 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.138 7.105 6.459 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.934 9.028 4.472 1.00 0.00 C ATOM 0 H ILE A 23 65.322 9.514 5.183 1.00 0.00 H new ATOM 0 HA ILE A 23 65.612 6.829 5.586 1.00 0.00 H new ATOM 0 HB ILE A 23 67.310 9.050 6.841 1.00 0.00 H new ATOM 0 HG12 ILE A 23 67.102 8.077 4.002 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.936 9.714 4.605 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.165 7.467 6.417 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.924 6.737 7.462 1.00 0.00 H new ATOM 0 HG23 ILE A 23 68.009 6.295 5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 23 69.055 9.413 3.459 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.318 9.757 5.186 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.487 8.094 4.573 1.00 0.00 H new ATOM 408 N HIS A 24 64.965 8.463 8.272 1.00 0.00 N ATOM 409 CA HIS A 24 64.770 8.587 9.689 1.00 0.00 C ATOM 410 C HIS A 24 63.585 7.741 10.142 1.00 0.00 C ATOM 411 O HIS A 24 63.403 7.499 11.326 1.00 0.00 O ATOM 412 CB HIS A 24 64.506 10.090 9.980 1.00 0.00 C ATOM 413 CG HIS A 24 65.388 11.024 9.178 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.608 10.645 8.676 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.098 12.184 8.607 1.00 0.00 C ATOM 416 CE1 HIS A 24 67.008 11.541 7.787 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.125 12.528 7.708 1.00 0.00 N ATOM 0 H HIS A 24 64.654 9.292 7.766 1.00 0.00 H new ATOM 0 HA HIS A 24 65.647 8.234 10.232 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.461 10.316 9.765 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.661 10.279 11.042 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.213 12.773 8.801 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.919 11.478 7.211 1.00 0.00 H new ATOM 0 HE2 HIS A 24 66.179 13.360 7.120 1.00 0.00 H new ATOM 425 N ASP A 25 62.807 7.283 9.175 1.00 0.00 N ATOM 426 CA ASP A 25 61.594 6.523 9.441 1.00 0.00 C ATOM 427 C ASP A 25 61.581 5.195 8.678 1.00 0.00 C ATOM 428 O ASP A 25 61.048 4.192 9.158 1.00 0.00 O ATOM 429 CB ASP A 25 60.403 7.356 9.005 1.00 0.00 C ATOM 430 CG ASP A 25 59.061 6.704 9.284 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.625 6.698 10.446 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.402 6.206 8.330 1.00 0.00 O ATOM 0 H ASP A 25 62.997 7.427 8.183 1.00 0.00 H new ATOM 0 HA ASP A 25 61.550 6.299 10.507 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.440 8.319 9.513 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.484 7.556 7.937 1.00 0.00 H new ATOM 437 N ILE A 26 62.176 5.204 7.496 1.00 0.00 N ATOM 438 CA ILE A 26 62.202 4.055 6.582 1.00 0.00 C ATOM 439 C ILE A 26 62.849 2.796 7.170 1.00 0.00 C ATOM 440 O ILE A 26 63.917 2.843 7.793 1.00 0.00 O ATOM 441 CB ILE A 26 62.916 4.420 5.247 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.944 3.240 4.287 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.339 4.860 5.518 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.456 3.581 2.913 1.00 0.00 C ATOM 0 H ILE A 26 62.666 6.021 7.131 1.00 0.00 H new ATOM 0 HA ILE A 26 61.154 3.818 6.401 1.00 0.00 H new ATOM 0 HB ILE A 26 62.351 5.232 4.789 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.569 2.454 4.712 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.937 2.833 4.198 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.827 5.112 4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.332 5.734 6.169 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.884 4.051 6.004 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.445 2.688 2.289 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.819 4.344 2.466 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.476 3.959 2.988 1.00 0.00 H new ATOM 456 N ILE A 27 62.188 1.690 6.998 1.00 0.00 N ATOM 457 CA ILE A 27 62.739 0.451 7.347 1.00 0.00 C ATOM 458 C ILE A 27 63.161 -0.267 6.121 1.00 0.00 C ATOM 459 O ILE A 27 62.339 -0.678 5.291 1.00 0.00 O ATOM 460 CB ILE A 27 61.800 -0.388 8.218 1.00 0.00 C ATOM 461 CG1 ILE A 27 61.543 0.318 9.549 1.00 0.00 C ATOM 462 CG2 ILE A 27 62.358 -1.787 8.438 1.00 0.00 C ATOM 463 CD1 ILE A 27 62.755 0.423 10.462 1.00 0.00 C ATOM 0 H ILE A 27 61.247 1.641 6.608 1.00 0.00 H new ATOM 0 HA ILE A 27 63.619 0.631 7.965 1.00 0.00 H new ATOM 0 HB ILE A 27 60.850 -0.494 7.695 1.00 0.00 H new ATOM 0 HG12 ILE A 27 61.172 1.322 9.345 1.00 0.00 H new ATOM 0 HG13 ILE A 27 60.752 -0.213 10.079 1.00 0.00 H new ATOM 0 HG21 ILE A 27 61.670 -2.360 9.060 1.00 0.00 H new ATOM 0 HG22 ILE A 27 62.479 -2.286 7.476 1.00 0.00 H new ATOM 0 HG23 ILE A 27 63.325 -1.719 8.935 1.00 0.00 H new ATOM 0 HD11 ILE A 27 62.475 0.938 11.381 1.00 0.00 H new ATOM 0 HD12 ILE A 27 63.117 -0.577 10.703 1.00 0.00 H new ATOM 0 HD13 ILE A 27 63.543 0.983 9.958 1.00 0.00 H new ATOM 475 N LEU A 28 64.435 -0.373 6.006 1.00 0.00 N ATOM 476 CA LEU A 28 65.070 -1.014 4.940 1.00 0.00 C ATOM 477 C LEU A 28 65.662 -2.231 5.478 1.00 0.00 C ATOM 478 O LEU A 28 66.171 -2.189 6.618 1.00 0.00 O ATOM 479 CB LEU A 28 66.168 -0.122 4.444 1.00 0.00 C ATOM 480 CG LEU A 28 66.138 0.091 2.972 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.730 0.474 2.609 1.00 0.00 C ATOM 482 CD2 LEU A 28 67.093 1.183 2.594 1.00 0.00 C ATOM 0 H LEU A 28 65.085 0.008 6.693 1.00 0.00 H new ATOM 0 HA LEU A 28 64.377 -1.235 4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 28 66.096 0.843 4.945 1.00 0.00 H new ATOM 0 HB3 LEU A 28 67.130 -0.554 4.721 1.00 0.00 H new ATOM 0 HG LEU A 28 66.438 -0.811 2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.664 0.640 1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 28 64.050 -0.328 2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.455 1.388 3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 28 67.065 1.333 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.806 2.107 3.096 1.00 0.00 H new ATOM 0 HD23 LEU A 28 68.103 0.904 2.896 1.00 0.00 H new ATOM 494 N GLU A 29 65.624 -3.334 4.782 1.00 0.00 N ATOM 495 CA GLU A 29 66.303 -4.439 5.458 1.00 0.00 C ATOM 496 C GLU A 29 67.491 -4.907 4.759 1.00 0.00 C ATOM 497 O GLU A 29 67.900 -4.271 3.864 1.00 0.00 O ATOM 498 CB GLU A 29 65.435 -5.538 5.950 1.00 0.00 C ATOM 499 CG GLU A 29 64.529 -6.144 5.026 1.00 0.00 C ATOM 500 CD GLU A 29 63.609 -7.144 5.667 1.00 0.00 C ATOM 501 OE1 GLU A 29 64.054 -8.246 6.024 1.00 0.00 O ATOM 502 OE2 GLU A 29 62.400 -6.838 5.833 1.00 0.00 O ATOM 0 H GLU A 29 65.197 -3.501 3.871 1.00 0.00 H new ATOM 0 HA GLU A 29 66.655 -3.977 6.380 1.00 0.00 H new ATOM 0 HB2 GLU A 29 66.081 -6.321 6.346 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.851 -5.153 6.786 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.933 -5.366 4.548 1.00 0.00 H new ATOM 0 HG3 GLU A 29 65.099 -6.637 4.239 1.00 0.00 H new ATOM 509 N CYS A 30 68.168 -5.883 5.279 1.00 0.00 N ATOM 510 CA CYS A 30 69.179 -6.475 4.572 1.00 0.00 C ATOM 511 C CYS A 30 68.586 -7.355 3.523 1.00 0.00 C ATOM 512 O CYS A 30 67.713 -8.200 3.780 1.00 0.00 O ATOM 513 CB CYS A 30 70.082 -7.297 5.449 1.00 0.00 C ATOM 514 SG CYS A 30 71.617 -7.741 4.628 1.00 0.00 S ATOM 0 H CYS A 30 68.009 -6.268 6.210 1.00 0.00 H new ATOM 0 HA CYS A 30 69.781 -5.684 4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.308 -6.739 6.358 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.560 -8.204 5.753 1.00 0.00 H new ATOM 0 HG CYS A 30 72.620 -7.474 5.410 1.00 0.00 H new ATOM 519 N VAL A 31 69.044 -7.129 2.380 1.00 0.00 N ATOM 520 CA VAL A 31 68.756 -7.905 1.224 1.00 0.00 C ATOM 521 C VAL A 31 69.282 -9.346 1.449 1.00 0.00 C ATOM 522 O VAL A 31 68.579 -10.322 1.243 1.00 0.00 O ATOM 523 CB VAL A 31 69.457 -7.197 0.005 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.803 -6.764 0.370 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.559 -8.040 -1.222 1.00 0.00 C ATOM 0 H VAL A 31 69.675 -6.350 2.189 1.00 0.00 H new ATOM 0 HA VAL A 31 67.687 -7.977 1.025 1.00 0.00 H new ATOM 0 HB VAL A 31 68.814 -6.350 -0.233 1.00 0.00 H new ATOM 0 HG11 VAL A 31 71.273 -6.277 -0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.746 -6.062 1.202 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.396 -7.630 0.665 1.00 0.00 H new ATOM 0 HG21 VAL A 31 70.054 -7.475 -2.012 1.00 0.00 H new ATOM 0 HG22 VAL A 31 70.137 -8.937 -1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.560 -8.325 -1.552 1.00 0.00 H new ATOM 535 N TYR A 32 70.438 -9.429 2.030 1.00 0.00 N ATOM 536 CA TYR A 32 71.168 -10.668 2.137 1.00 0.00 C ATOM 537 C TYR A 32 70.862 -11.456 3.398 1.00 0.00 C ATOM 538 O TYR A 32 70.477 -12.614 3.304 1.00 0.00 O ATOM 539 CB TYR A 32 72.662 -10.409 2.006 1.00 0.00 C ATOM 540 CG TYR A 32 72.975 -9.598 0.787 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.421 -9.933 -0.449 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.770 -8.462 0.873 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.656 -9.184 -1.555 1.00 0.00 C ATOM 544 CE2 TYR A 32 74.027 -7.684 -0.230 1.00 0.00 C ATOM 545 CZ TYR A 32 73.467 -8.049 -1.463 1.00 0.00 C ATOM 546 OH TYR A 32 73.717 -7.293 -2.586 1.00 0.00 O ATOM 0 H TYR A 32 70.914 -8.631 2.451 1.00 0.00 H new ATOM 0 HA TYR A 32 70.831 -11.296 1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 32 73.021 -9.887 2.893 1.00 0.00 H new ATOM 0 HB3 TYR A 32 73.194 -11.359 1.958 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.792 -10.807 -0.527 1.00 0.00 H new ATOM 0 HD2 TYR A 32 74.195 -8.185 1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.219 -9.463 -2.502 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.650 -6.806 -0.149 1.00 0.00 H new ATOM 0 HH TYR A 32 72.953 -7.353 -3.197 1.00 0.00 H new ATOM 556 N CYS A 33 70.988 -10.850 4.581 1.00 0.00 N ATOM 557 CA CYS A 33 70.783 -11.637 5.800 1.00 0.00 C ATOM 558 C CYS A 33 69.438 -11.356 6.450 1.00 0.00 C ATOM 559 O CYS A 33 69.100 -11.919 7.498 1.00 0.00 O ATOM 560 CB CYS A 33 71.941 -11.514 6.804 1.00 0.00 C ATOM 561 SG CYS A 33 72.200 -9.894 7.569 1.00 0.00 S ATOM 0 H CYS A 33 71.219 -9.866 4.721 1.00 0.00 H new ATOM 0 HA CYS A 33 70.772 -12.678 5.477 1.00 0.00 H new ATOM 0 HB2 CYS A 33 71.778 -12.241 7.599 1.00 0.00 H new ATOM 0 HB3 CYS A 33 72.862 -11.799 6.295 1.00 0.00 H new ATOM 0 HG CYS A 33 71.997 -8.960 6.687 1.00 0.00 H new ATOM 566 N LYS A 34 68.668 -10.514 5.786 1.00 0.00 N ATOM 567 CA LYS A 34 67.336 -10.146 6.174 1.00 0.00 C ATOM 568 C LYS A 34 67.269 -9.535 7.571 1.00 0.00 C ATOM 569 O LYS A 34 66.424 -9.914 8.393 1.00 0.00 O ATOM 570 CB LYS A 34 66.349 -11.310 6.019 1.00 0.00 C ATOM 571 CG LYS A 34 66.153 -11.821 4.586 1.00 0.00 C ATOM 572 CD LYS A 34 67.371 -12.538 4.042 1.00 0.00 C ATOM 573 CE LYS A 34 67.115 -13.209 2.705 1.00 0.00 C ATOM 574 NZ LYS A 34 68.295 -13.974 2.243 1.00 0.00 N ATOM 0 H LYS A 34 68.974 -10.054 4.928 1.00 0.00 H new ATOM 0 HA LYS A 34 67.029 -9.363 5.481 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.691 -12.139 6.638 1.00 0.00 H new ATOM 0 HB3 LYS A 34 65.381 -10.998 6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 34 65.299 -12.497 4.561 1.00 0.00 H new ATOM 0 HG3 LYS A 34 65.913 -10.980 3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 34 68.188 -11.824 3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.696 -13.288 4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 34 66.258 -13.878 2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 34 66.857 -12.454 1.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 68.253 -14.086 1.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 69.163 -13.462 2.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 68.299 -14.911 2.693 1.00 0.00 H new ATOM 588 N GLN A 35 68.184 -8.654 7.867 1.00 0.00 N ATOM 589 CA GLN A 35 68.139 -7.910 9.072 1.00 0.00 C ATOM 590 C GLN A 35 67.841 -6.504 8.783 1.00 0.00 C ATOM 591 O GLN A 35 68.470 -5.880 7.968 1.00 0.00 O ATOM 592 CB GLN A 35 69.415 -7.972 9.813 1.00 0.00 C ATOM 593 CG GLN A 35 69.666 -9.275 10.488 1.00 0.00 C ATOM 594 CD GLN A 35 68.689 -9.564 11.598 1.00 0.00 C ATOM 595 OE1 GLN A 35 68.901 -9.174 12.751 1.00 0.00 O ATOM 596 NE2 GLN A 35 67.650 -10.277 11.283 1.00 0.00 N ATOM 0 H GLN A 35 68.982 -8.439 7.269 1.00 0.00 H new ATOM 0 HA GLN A 35 67.357 -8.353 9.689 1.00 0.00 H new ATOM 0 HB2 GLN A 35 70.234 -7.770 9.122 1.00 0.00 H new ATOM 0 HB3 GLN A 35 69.426 -7.180 10.561 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.615 -10.075 9.750 1.00 0.00 H new ATOM 0 HG3 GLN A 35 70.678 -9.279 10.893 1.00 0.00 H new ATOM 0 HE21 GLN A 35 67.512 -10.579 10.319 1.00 0.00 H new ATOM 0 HE22 GLN A 35 66.972 -10.535 12.000 1.00 0.00 H new ATOM 605 N GLN A 36 66.927 -6.031 9.470 1.00 0.00 N ATOM 606 CA GLN A 36 66.456 -4.725 9.373 1.00 0.00 C ATOM 607 C GLN A 36 67.459 -3.774 9.898 1.00 0.00 C ATOM 608 O GLN A 36 67.864 -3.845 11.078 1.00 0.00 O ATOM 609 CB GLN A 36 65.172 -4.634 10.116 1.00 0.00 C ATOM 610 CG GLN A 36 64.002 -5.132 9.320 1.00 0.00 C ATOM 611 CD GLN A 36 62.746 -5.334 10.144 1.00 0.00 C ATOM 612 OE1 GLN A 36 61.923 -6.196 9.840 1.00 0.00 O ATOM 613 NE2 GLN A 36 62.583 -4.562 11.178 1.00 0.00 N ATOM 0 H GLN A 36 66.437 -6.578 10.178 1.00 0.00 H new ATOM 0 HA GLN A 36 66.283 -4.461 8.330 1.00 0.00 H new ATOM 0 HB2 GLN A 36 65.250 -5.210 11.038 1.00 0.00 H new ATOM 0 HB3 GLN A 36 64.996 -3.597 10.402 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.791 -4.423 8.519 1.00 0.00 H new ATOM 0 HG3 GLN A 36 64.271 -6.076 8.847 1.00 0.00 H new ATOM 0 HE21 GLN A 36 63.284 -3.857 11.403 1.00 0.00 H new ATOM 0 HE22 GLN A 36 61.754 -4.662 11.764 1.00 0.00 H new ATOM 622 N LEU A 37 67.888 -2.916 9.036 1.00 0.00 N ATOM 623 CA LEU A 37 68.862 -1.962 9.365 1.00 0.00 C ATOM 624 C LEU A 37 68.394 -0.989 10.396 1.00 0.00 C ATOM 625 O LEU A 37 67.253 -0.518 10.375 1.00 0.00 O ATOM 626 CB LEU A 37 69.393 -1.222 8.153 1.00 0.00 C ATOM 627 CG LEU A 37 70.464 -1.915 7.325 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.903 -3.065 6.517 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.200 -0.911 6.460 1.00 0.00 C ATOM 0 H LEU A 37 67.560 -2.866 8.072 1.00 0.00 H new ATOM 0 HA LEU A 37 69.683 -2.536 9.794 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.551 -1.001 7.497 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.794 -0.266 8.491 1.00 0.00 H new ATOM 0 HG LEU A 37 71.187 -2.354 8.012 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.703 -3.530 5.942 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.464 -3.802 7.189 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.137 -2.692 5.837 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.962 -1.425 5.875 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.494 -0.423 5.788 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.673 -0.162 7.095 1.00 0.00 H new ATOM 641 N LEU A 38 69.266 -0.757 11.326 1.00 0.00 N ATOM 642 CA LEU A 38 69.124 0.232 12.321 1.00 0.00 C ATOM 643 C LEU A 38 69.297 1.513 11.569 1.00 0.00 C ATOM 644 O LEU A 38 70.183 1.557 10.731 1.00 0.00 O ATOM 645 CB LEU A 38 70.278 0.060 13.269 1.00 0.00 C ATOM 646 CG LEU A 38 69.995 0.176 14.737 1.00 0.00 C ATOM 647 CD1 LEU A 38 71.254 -0.157 15.494 1.00 0.00 C ATOM 648 CD2 LEU A 38 69.486 1.558 15.108 1.00 0.00 C ATOM 0 H LEU A 38 70.136 -1.284 11.407 1.00 0.00 H new ATOM 0 HA LEU A 38 68.185 0.193 12.873 1.00 0.00 H new ATOM 0 HB2 LEU A 38 70.718 -0.921 13.088 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.036 0.801 13.014 1.00 0.00 H new ATOM 0 HG LEU A 38 69.204 -0.525 15.003 1.00 0.00 H new ATOM 0 HD11 LEU A 38 71.066 -0.078 16.565 1.00 0.00 H new ATOM 0 HD12 LEU A 38 71.564 -1.174 15.254 1.00 0.00 H new ATOM 0 HD13 LEU A 38 72.043 0.539 15.211 1.00 0.00 H new ATOM 0 HD21 LEU A 38 69.293 1.599 16.180 1.00 0.00 H new ATOM 0 HD22 LEU A 38 70.235 2.304 14.845 1.00 0.00 H new ATOM 0 HD23 LEU A 38 68.563 1.764 14.565 1.00 0.00 H new ATOM 660 N ARG A 39 68.443 2.512 11.767 1.00 0.00 N ATOM 661 CA ARG A 39 68.531 3.752 10.976 1.00 0.00 C ATOM 662 C ARG A 39 69.946 4.337 10.960 1.00 0.00 C ATOM 663 O ARG A 39 70.305 4.999 10.021 1.00 0.00 O ATOM 664 CB ARG A 39 67.493 4.806 11.366 1.00 0.00 C ATOM 665 CG ARG A 39 67.833 5.652 12.558 1.00 0.00 C ATOM 666 CD ARG A 39 66.691 6.604 12.859 1.00 0.00 C ATOM 667 NE ARG A 39 67.010 7.551 13.921 1.00 0.00 N ATOM 668 CZ ARG A 39 66.153 8.433 14.442 1.00 0.00 C ATOM 669 NH1 ARG A 39 64.863 8.409 14.103 1.00 0.00 N ATOM 670 NH2 ARG A 39 66.586 9.321 15.325 1.00 0.00 N ATOM 0 H ARG A 39 67.690 2.497 12.455 1.00 0.00 H new ATOM 0 HA ARG A 39 68.288 3.453 9.956 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.333 5.464 10.512 1.00 0.00 H new ATOM 0 HB3 ARG A 39 66.547 4.301 11.561 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.026 5.017 13.423 1.00 0.00 H new ATOM 0 HG3 ARG A 39 68.746 6.215 12.366 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.434 7.154 11.953 1.00 0.00 H new ATOM 0 HD3 ARG A 39 65.810 6.029 13.144 1.00 0.00 H new ATOM 0 HE ARG A 39 67.959 7.539 14.294 1.00 0.00 H new ATOM 0 HH11 ARG A 39 64.523 7.712 13.440 1.00 0.00 H new ATOM 0 HH12 ARG A 39 64.217 9.087 14.507 1.00 0.00 H new ATOM 0 HH21 ARG A 39 67.568 9.328 15.602 1.00 0.00 H new ATOM 0 HH22 ARG A 39 65.938 9.998 15.727 1.00 0.00 H new ATOM 684 N ARG A 40 70.740 4.048 12.006 1.00 0.00 N ATOM 685 CA ARG A 40 72.129 4.374 12.053 1.00 0.00 C ATOM 686 C ARG A 40 72.853 3.800 10.818 1.00 0.00 C ATOM 687 O ARG A 40 73.470 4.534 10.080 1.00 0.00 O ATOM 688 CB ARG A 40 72.696 3.744 13.293 1.00 0.00 C ATOM 689 CG ARG A 40 74.109 4.119 13.585 1.00 0.00 C ATOM 690 CD ARG A 40 74.624 3.343 14.772 1.00 0.00 C ATOM 691 NE ARG A 40 74.725 1.901 14.494 1.00 0.00 N ATOM 692 CZ ARG A 40 74.851 0.938 15.411 1.00 0.00 C ATOM 693 NH1 ARG A 40 74.849 1.239 16.708 1.00 0.00 N ATOM 694 NH2 ARG A 40 74.964 -0.333 15.029 1.00 0.00 N ATOM 0 H ARG A 40 70.404 3.573 12.844 1.00 0.00 H new ATOM 0 HA ARG A 40 72.263 5.456 12.062 1.00 0.00 H new ATOM 0 HB2 ARG A 40 72.075 4.024 14.144 1.00 0.00 H new ATOM 0 HB3 ARG A 40 72.633 2.660 13.196 1.00 0.00 H new ATOM 0 HG2 ARG A 40 74.733 3.919 12.714 1.00 0.00 H new ATOM 0 HG3 ARG A 40 74.174 5.188 13.785 1.00 0.00 H new ATOM 0 HD2 ARG A 40 75.604 3.726 15.056 1.00 0.00 H new ATOM 0 HD3 ARG A 40 73.961 3.501 15.623 1.00 0.00 H new ATOM 0 HE ARG A 40 74.696 1.612 13.516 1.00 0.00 H new ATOM 0 HH11 ARG A 40 74.751 2.209 17.006 1.00 0.00 H new ATOM 0 HH12 ARG A 40 74.946 0.499 17.403 1.00 0.00 H new ATOM 0 HH21 ARG A 40 74.954 -0.570 14.037 1.00 0.00 H new ATOM 0 HH22 ARG A 40 75.060 -1.069 15.728 1.00 0.00 H new ATOM 708 N GLU A 41 72.662 2.499 10.576 1.00 0.00 N ATOM 709 CA GLU A 41 73.301 1.760 9.460 1.00 0.00 C ATOM 710 C GLU A 41 72.675 2.242 8.149 1.00 0.00 C ATOM 711 O GLU A 41 73.310 2.250 7.098 1.00 0.00 O ATOM 712 CB GLU A 41 73.018 0.227 9.596 1.00 0.00 C ATOM 713 CG GLU A 41 73.052 -0.381 11.011 1.00 0.00 C ATOM 714 CD GLU A 41 74.306 -0.177 11.820 1.00 0.00 C ATOM 715 OE1 GLU A 41 74.716 0.954 12.026 1.00 0.00 O ATOM 716 OE2 GLU A 41 74.817 -1.154 12.392 1.00 0.00 O ATOM 0 H GLU A 41 72.054 1.915 11.150 1.00 0.00 H new ATOM 0 HA GLU A 41 74.377 1.935 9.478 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.036 0.027 9.168 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.747 -0.305 8.984 1.00 0.00 H new ATOM 0 HG2 GLU A 41 72.216 0.031 11.575 1.00 0.00 H new ATOM 0 HG3 GLU A 41 72.879 -1.453 10.922 1.00 0.00 H new ATOM 723 N VAL A 42 71.405 2.626 8.218 1.00 0.00 N ATOM 724 CA VAL A 42 70.714 3.147 7.054 1.00 0.00 C ATOM 725 C VAL A 42 71.328 4.521 6.701 1.00 0.00 C ATOM 726 O VAL A 42 71.495 4.854 5.543 1.00 0.00 O ATOM 727 CB VAL A 42 69.170 3.284 7.274 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.466 3.421 5.949 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.606 2.079 7.983 1.00 0.00 C ATOM 0 H VAL A 42 70.839 2.585 9.066 1.00 0.00 H new ATOM 0 HA VAL A 42 70.843 2.440 6.235 1.00 0.00 H new ATOM 0 HB VAL A 42 69.009 4.171 7.887 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.393 3.515 6.115 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.833 4.308 5.432 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.662 2.539 5.340 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.532 2.207 8.120 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.792 1.186 7.387 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.085 1.972 8.956 1.00 0.00 H new ATOM 739 N TYR A 43 71.682 5.310 7.726 1.00 0.00 N ATOM 740 CA TYR A 43 72.388 6.571 7.520 1.00 0.00 C ATOM 741 C TYR A 43 73.686 6.371 6.793 1.00 0.00 C ATOM 742 O TYR A 43 74.010 7.152 5.924 1.00 0.00 O ATOM 743 CB TYR A 43 72.627 7.342 8.832 1.00 0.00 C ATOM 744 CG TYR A 43 71.386 7.871 9.438 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.423 8.434 8.654 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.159 7.778 10.794 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.264 8.886 9.179 1.00 0.00 C ATOM 748 CE2 TYR A 43 69.988 8.242 11.340 1.00 0.00 C ATOM 749 CZ TYR A 43 69.038 8.795 10.516 1.00 0.00 C ATOM 750 OH TYR A 43 67.848 9.251 11.023 1.00 0.00 O ATOM 0 H TYR A 43 71.488 5.092 8.703 1.00 0.00 H new ATOM 0 HA TYR A 43 71.732 7.179 6.897 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.119 6.683 9.547 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.310 8.170 8.639 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.591 8.520 7.591 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.909 7.336 11.433 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.514 9.321 8.535 1.00 0.00 H new ATOM 0 HE2 TYR A 43 69.816 8.173 12.404 1.00 0.00 H new ATOM 0 HH TYR A 43 67.357 9.731 10.324 1.00 0.00 H new ATOM 760 N ASP A 44 74.397 5.306 7.123 1.00 0.00 N ATOM 761 CA ASP A 44 75.669 4.947 6.485 1.00 0.00 C ATOM 762 C ASP A 44 75.533 4.882 5.015 1.00 0.00 C ATOM 763 O ASP A 44 76.376 5.382 4.272 1.00 0.00 O ATOM 764 CB ASP A 44 76.129 3.575 6.956 1.00 0.00 C ATOM 765 CG ASP A 44 76.749 3.579 8.316 1.00 0.00 C ATOM 766 OD1 ASP A 44 76.040 3.583 9.305 1.00 0.00 O ATOM 767 OD2 ASP A 44 77.984 3.623 8.408 1.00 0.00 O ATOM 0 H ASP A 44 74.110 4.652 7.851 1.00 0.00 H new ATOM 0 HA ASP A 44 76.390 5.717 6.760 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.275 2.897 6.958 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.849 3.178 6.240 1.00 0.00 H new ATOM 772 N PHE A 45 74.467 4.304 4.617 1.00 0.00 N ATOM 773 CA PHE A 45 74.170 4.050 3.264 1.00 0.00 C ATOM 774 C PHE A 45 74.142 5.360 2.441 1.00 0.00 C ATOM 775 O PHE A 45 74.767 5.451 1.374 1.00 0.00 O ATOM 776 CB PHE A 45 72.844 3.361 3.226 1.00 0.00 C ATOM 777 CG PHE A 45 72.730 2.372 2.176 1.00 0.00 C ATOM 778 CD1 PHE A 45 73.112 1.052 2.405 1.00 0.00 C ATOM 779 CD2 PHE A 45 72.229 2.729 0.962 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.970 0.128 1.401 1.00 0.00 C ATOM 781 CE2 PHE A 45 72.102 1.819 -0.025 1.00 0.00 C ATOM 782 CZ PHE A 45 72.466 0.517 0.187 1.00 0.00 C ATOM 0 H PHE A 45 73.743 3.979 5.258 1.00 0.00 H new ATOM 0 HA PHE A 45 74.940 3.422 2.816 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.668 2.879 4.187 1.00 0.00 H new ATOM 0 HB3 PHE A 45 72.061 4.108 3.096 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.516 0.759 3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.930 3.752 0.787 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.254 -0.901 1.566 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.712 2.119 -0.986 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.356 -0.208 -0.606 1.00 0.00 H new ATOM 792 N ALA A 46 73.437 6.370 2.946 1.00 0.00 N ATOM 793 CA ALA A 46 73.363 7.665 2.263 1.00 0.00 C ATOM 794 C ALA A 46 74.529 8.574 2.629 1.00 0.00 C ATOM 795 O ALA A 46 74.912 9.440 1.841 1.00 0.00 O ATOM 796 CB ALA A 46 72.043 8.377 2.526 1.00 0.00 C ATOM 0 H ALA A 46 72.912 6.321 3.819 1.00 0.00 H new ATOM 0 HA ALA A 46 73.425 7.445 1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 46 72.033 9.332 2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 46 71.219 7.759 2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.930 8.551 3.596 1.00 0.00 H new ATOM 802 N ARG A 47 75.099 8.389 3.831 1.00 0.00 N ATOM 803 CA ARG A 47 76.205 9.229 4.295 1.00 0.00 C ATOM 804 C ARG A 47 77.483 8.898 3.543 1.00 0.00 C ATOM 805 O ARG A 47 78.424 9.695 3.495 1.00 0.00 O ATOM 806 CB ARG A 47 76.400 9.115 5.821 1.00 0.00 C ATOM 807 CG ARG A 47 75.831 10.262 6.688 1.00 0.00 C ATOM 808 CD ARG A 47 74.299 10.347 6.722 1.00 0.00 C ATOM 809 NE ARG A 47 73.684 10.854 5.482 1.00 0.00 N ATOM 810 CZ ARG A 47 72.385 11.189 5.363 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.575 11.145 6.428 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.911 11.613 4.199 1.00 0.00 N ATOM 0 H ARG A 47 74.811 7.668 4.493 1.00 0.00 H new ATOM 0 HA ARG A 47 75.950 10.267 4.082 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.944 8.182 6.152 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.469 9.037 6.021 1.00 0.00 H new ATOM 0 HG2 ARG A 47 76.197 10.143 7.708 1.00 0.00 H new ATOM 0 HG3 ARG A 47 76.225 11.208 6.317 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.898 9.355 6.932 1.00 0.00 H new ATOM 0 HD3 ARG A 47 74.002 10.992 7.549 1.00 0.00 H new ATOM 0 HE ARG A 47 74.281 10.958 4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 47 71.941 10.857 7.335 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.592 11.400 6.332 1.00 0.00 H new ATOM 0 HH21 ARG A 47 72.531 11.686 3.392 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.927 11.866 4.111 1.00 0.00 H new ATOM 826 N ARG A 48 77.508 7.726 2.975 1.00 0.00 N ATOM 827 CA ARG A 48 78.581 7.275 2.134 1.00 0.00 C ATOM 828 C ARG A 48 78.021 7.089 0.724 1.00 0.00 C ATOM 829 O ARG A 48 77.048 7.764 0.354 1.00 0.00 O ATOM 830 CB ARG A 48 79.084 5.974 2.669 1.00 0.00 C ATOM 831 CG ARG A 48 79.691 6.051 4.039 1.00 0.00 C ATOM 832 CD ARG A 48 79.907 4.667 4.561 1.00 0.00 C ATOM 833 NE ARG A 48 80.656 4.641 5.818 1.00 0.00 N ATOM 834 CZ ARG A 48 80.803 3.561 6.600 1.00 0.00 C ATOM 835 NH1 ARG A 48 80.256 2.400 6.244 1.00 0.00 N ATOM 836 NH2 ARG A 48 81.482 3.655 7.738 1.00 0.00 N ATOM 0 H ARG A 48 76.762 7.039 3.087 1.00 0.00 H new ATOM 0 HA ARG A 48 79.402 7.992 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 48 78.258 5.263 2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.828 5.576 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.638 6.590 4.000 1.00 0.00 H new ATOM 0 HG3 ARG A 48 79.035 6.607 4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.940 4.186 4.710 1.00 0.00 H new ATOM 0 HD3 ARG A 48 80.442 4.082 3.813 1.00 0.00 H new ATOM 0 HE ARG A 48 81.099 5.508 6.122 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.725 2.331 5.376 1.00 0.00 H new ATOM 0 HH12 ARG A 48 80.368 1.579 6.839 1.00 0.00 H new ATOM 0 HH21 ARG A 48 81.891 4.547 8.016 1.00 0.00 H new ATOM 0 HH22 ARG A 48 81.595 2.835 8.334 1.00 0.00 H new ATOM 850 N ASP A 49 78.593 6.190 -0.053 1.00 0.00 N ATOM 851 CA ASP A 49 78.130 5.985 -1.410 1.00 0.00 C ATOM 852 C ASP A 49 77.857 4.516 -1.688 1.00 0.00 C ATOM 853 O ASP A 49 78.664 3.800 -2.296 1.00 0.00 O ATOM 854 CB ASP A 49 79.094 6.594 -2.441 1.00 0.00 C ATOM 855 CG ASP A 49 78.597 6.469 -3.859 1.00 0.00 C ATOM 856 OD1 ASP A 49 77.476 6.921 -4.138 1.00 0.00 O ATOM 857 OD2 ASP A 49 79.320 5.916 -4.729 1.00 0.00 O ATOM 0 H ASP A 49 79.372 5.595 0.229 1.00 0.00 H new ATOM 0 HA ASP A 49 77.183 6.515 -1.513 1.00 0.00 H new ATOM 0 HB2 ASP A 49 79.248 7.647 -2.208 1.00 0.00 H new ATOM 0 HB3 ASP A 49 80.064 6.103 -2.357 1.00 0.00 H new ATOM 862 N LEU A 50 76.789 4.038 -1.113 1.00 0.00 N ATOM 863 CA LEU A 50 76.322 2.696 -1.312 1.00 0.00 C ATOM 864 C LEU A 50 75.088 2.716 -2.193 1.00 0.00 C ATOM 865 O LEU A 50 74.382 3.727 -2.250 1.00 0.00 O ATOM 866 CB LEU A 50 75.983 2.033 0.035 1.00 0.00 C ATOM 867 CG LEU A 50 77.137 1.869 1.036 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.571 3.173 1.639 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.809 0.879 2.108 1.00 0.00 C ATOM 0 H LEU A 50 76.206 4.584 -0.478 1.00 0.00 H new ATOM 0 HA LEU A 50 77.111 2.119 -1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 50 75.198 2.619 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.566 1.046 -0.167 1.00 0.00 H new ATOM 0 HG LEU A 50 77.977 1.482 0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.388 2.996 2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.908 3.845 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.733 3.626 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.652 0.793 2.794 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.928 1.214 2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.608 -0.093 1.657 1.00 0.00 H new ATOM 881 N CYS A 51 74.826 1.640 -2.868 1.00 0.00 N ATOM 882 CA CYS A 51 73.666 1.557 -3.727 1.00 0.00 C ATOM 883 C CYS A 51 72.735 0.470 -3.235 1.00 0.00 C ATOM 884 O CYS A 51 73.191 -0.524 -2.664 1.00 0.00 O ATOM 885 CB CYS A 51 74.097 1.318 -5.164 1.00 0.00 C ATOM 886 SG CYS A 51 75.165 -0.116 -5.377 1.00 0.00 S ATOM 0 H CYS A 51 75.399 0.797 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 51 73.123 2.501 -3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 51 73.209 1.192 -5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 51 74.617 2.204 -5.529 1.00 0.00 H new ATOM 0 HG CYS A 51 75.478 -0.241 -6.632 1.00 0.00 H new ATOM 892 N ILE A 52 71.454 0.646 -3.471 1.00 0.00 N ATOM 893 CA ILE A 52 70.451 -0.254 -2.958 1.00 0.00 C ATOM 894 C ILE A 52 70.312 -1.497 -3.744 1.00 0.00 C ATOM 895 O ILE A 52 70.436 -1.527 -4.970 1.00 0.00 O ATOM 896 CB ILE A 52 69.099 0.452 -2.721 1.00 0.00 C ATOM 897 CG1 ILE A 52 69.277 1.263 -1.495 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.897 -0.507 -2.580 1.00 0.00 C ATOM 899 CD1 ILE A 52 68.062 1.808 -0.968 1.00 0.00 C ATOM 0 H ILE A 52 71.081 1.417 -4.024 1.00 0.00 H new ATOM 0 HA ILE A 52 70.816 -0.573 -1.982 1.00 0.00 H new ATOM 0 HB ILE A 52 68.851 1.057 -3.593 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.746 0.645 -0.730 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.965 2.081 -1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.988 0.071 -2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.793 -1.096 -3.491 1.00 0.00 H new ATOM 0 HG23 ILE A 52 68.061 -1.174 -1.733 1.00 0.00 H new ATOM 0 HD11 ILE A 52 68.282 2.387 -0.071 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.600 2.455 -1.714 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.378 0.997 -0.717 1.00 0.00 H new ATOM 911 N VAL A 53 70.066 -2.504 -3.003 1.00 0.00 N ATOM 912 CA VAL A 53 70.011 -3.828 -3.418 1.00 0.00 C ATOM 913 C VAL A 53 68.643 -4.413 -3.130 1.00 0.00 C ATOM 914 O VAL A 53 68.172 -4.481 -1.989 1.00 0.00 O ATOM 915 CB VAL A 53 71.106 -4.606 -2.688 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.438 -4.365 -3.366 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.190 -4.091 -1.255 1.00 0.00 C ATOM 0 H VAL A 53 69.883 -2.403 -2.005 1.00 0.00 H new ATOM 0 HA VAL A 53 70.174 -3.893 -4.494 1.00 0.00 H new ATOM 0 HB VAL A 53 70.874 -5.671 -2.703 1.00 0.00 H new ATOM 0 HG11 VAL A 53 73.218 -4.920 -2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 53 72.385 -4.700 -4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.672 -3.301 -3.341 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.967 -4.635 -0.718 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.431 -3.028 -1.264 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.232 -4.241 -0.758 1.00 0.00 H new ATOM 927 N TYR A 54 68.000 -4.759 -4.157 1.00 0.00 N ATOM 928 CA TYR A 54 66.734 -5.357 -4.104 1.00 0.00 C ATOM 929 C TYR A 54 66.898 -6.812 -4.140 1.00 0.00 C ATOM 930 O TYR A 54 67.482 -7.367 -5.074 1.00 0.00 O ATOM 931 CB TYR A 54 65.887 -4.881 -5.270 1.00 0.00 C ATOM 932 CG TYR A 54 65.633 -3.416 -5.192 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.594 -2.495 -5.590 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.461 -2.944 -4.673 1.00 0.00 C ATOM 935 CE1 TYR A 54 66.365 -1.156 -5.460 1.00 0.00 C ATOM 936 CE2 TYR A 54 64.248 -1.628 -4.538 1.00 0.00 C ATOM 937 CZ TYR A 54 65.181 -0.734 -4.922 1.00 0.00 C ATOM 938 OH TYR A 54 64.938 0.597 -4.725 1.00 0.00 O ATOM 0 H TYR A 54 68.352 -4.630 -5.105 1.00 0.00 H new ATOM 0 HA TYR A 54 66.226 -5.076 -3.181 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.391 -5.115 -6.208 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.938 -5.417 -5.275 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.529 -2.841 -6.005 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.695 -3.641 -4.367 1.00 0.00 H new ATOM 0 HE1 TYR A 54 67.108 -0.440 -5.778 1.00 0.00 H new ATOM 0 HE2 TYR A 54 63.317 -1.279 -4.116 1.00 0.00 H new ATOM 0 HH TYR A 54 65.389 1.118 -5.421 1.00 0.00 H new ATOM 948 N ARG A 55 66.438 -7.431 -3.121 1.00 0.00 N ATOM 949 CA ARG A 55 66.506 -8.864 -3.082 1.00 0.00 C ATOM 950 C ARG A 55 65.198 -9.279 -3.690 1.00 0.00 C ATOM 951 O ARG A 55 64.135 -8.846 -3.183 1.00 0.00 O ATOM 952 CB ARG A 55 66.622 -9.408 -1.653 1.00 0.00 C ATOM 953 CG ARG A 55 67.582 -10.627 -1.488 1.00 0.00 C ATOM 954 CD ARG A 55 66.980 -11.872 -2.105 1.00 0.00 C ATOM 955 NE ARG A 55 65.661 -12.175 -1.519 1.00 0.00 N ATOM 956 CZ ARG A 55 64.777 -13.049 -2.001 1.00 0.00 C ATOM 957 NH1 ARG A 55 65.071 -13.783 -3.070 1.00 0.00 N ATOM 958 NH2 ARG A 55 63.603 -13.194 -1.396 1.00 0.00 N ATOM 0 H ARG A 55 66.013 -6.988 -2.306 1.00 0.00 H new ATOM 0 HA ARG A 55 67.384 -9.246 -3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.964 -8.604 -1.001 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.629 -9.697 -1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.540 -10.408 -1.960 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.780 -10.799 -0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.879 -11.735 -3.182 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.651 -12.717 -1.953 1.00 0.00 H new ATOM 0 HE ARG A 55 65.402 -11.672 -0.670 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.977 -13.679 -3.526 1.00 0.00 H new ATOM 0 HH12 ARG A 55 64.390 -14.450 -3.434 1.00 0.00 H new ATOM 0 HH21 ARG A 55 63.383 -12.639 -0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 55 62.921 -13.861 -1.759 1.00 0.00 H new ATOM 972 N ASP A 56 65.249 -10.020 -4.787 1.00 0.00 N ATOM 973 CA ASP A 56 64.058 -10.351 -5.597 1.00 0.00 C ATOM 974 C ASP A 56 63.532 -9.088 -6.273 1.00 0.00 C ATOM 975 O ASP A 56 63.835 -8.842 -7.433 1.00 0.00 O ATOM 976 CB ASP A 56 62.949 -11.079 -4.801 1.00 0.00 C ATOM 977 CG ASP A 56 61.695 -11.325 -5.625 1.00 0.00 C ATOM 978 OD1 ASP A 56 61.666 -12.274 -6.444 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.708 -10.590 -5.441 1.00 0.00 O ATOM 0 H ASP A 56 66.115 -10.416 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 56 64.372 -11.065 -6.358 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.334 -12.033 -4.440 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.691 -10.487 -3.923 1.00 0.00 H new ATOM 984 N GLY A 57 62.806 -8.271 -5.532 1.00 0.00 N ATOM 985 CA GLY A 57 62.330 -7.017 -6.049 1.00 0.00 C ATOM 986 C GLY A 57 61.804 -6.136 -4.953 1.00 0.00 C ATOM 987 O GLY A 57 60.811 -5.434 -5.122 1.00 0.00 O ATOM 0 H GLY A 57 62.536 -8.462 -4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 57 63.139 -6.507 -6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.543 -7.199 -6.781 1.00 0.00 H new ATOM 991 N ASN A 58 62.462 -6.181 -3.818 1.00 0.00 N ATOM 992 CA ASN A 58 62.044 -5.414 -2.644 1.00 0.00 C ATOM 993 C ASN A 58 63.262 -4.669 -2.167 1.00 0.00 C ATOM 994 O ASN A 58 64.372 -5.182 -2.323 1.00 0.00 O ATOM 995 CB ASN A 58 61.631 -6.350 -1.525 1.00 0.00 C ATOM 996 CG ASN A 58 60.802 -7.543 -1.935 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.580 -7.507 -1.932 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.481 -8.621 -2.290 1.00 0.00 N ATOM 0 H ASN A 58 63.300 -6.744 -3.672 1.00 0.00 H new ATOM 0 HA ASN A 58 61.211 -4.759 -2.900 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.532 -6.711 -1.029 1.00 0.00 H new ATOM 0 HB3 ASN A 58 61.069 -5.777 -0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.985 -9.465 -2.576 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.501 -8.608 -2.278 1.00 0.00 H new ATOM 1005 N PRO A 59 63.114 -3.467 -1.604 1.00 0.00 N ATOM 1006 CA PRO A 59 64.248 -2.649 -1.223 1.00 0.00 C ATOM 1007 C PRO A 59 64.938 -2.952 0.140 1.00 0.00 C ATOM 1008 O PRO A 59 64.382 -2.916 1.381 1.00 0.00 O ATOM 1009 CB PRO A 59 63.726 -1.215 -1.322 1.00 0.00 C ATOM 1010 CG PRO A 59 62.277 -1.340 -1.750 1.00 0.00 C ATOM 1011 CD PRO A 59 61.867 -2.735 -1.386 1.00 0.00 C ATOM 0 HA PRO A 59 65.080 -2.867 -1.892 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.809 -0.700 -0.365 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.301 -0.637 -2.046 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.654 -0.604 -1.243 1.00 0.00 H new ATOM 0 HG3 PRO A 59 62.168 -1.166 -2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.524 -2.806 -0.354 1.00 0.00 H new ATOM 0 HD3 PRO A 59 61.058 -3.104 -2.017 1.00 0.00 H new ATOM 1019 N TYR A 60 66.148 -3.202 -0.009 1.00 0.00 N ATOM 1020 CA TYR A 60 66.862 -3.484 1.063 1.00 0.00 C ATOM 1021 C TYR A 60 68.137 -2.791 0.944 1.00 0.00 C ATOM 1022 O TYR A 60 68.582 -2.402 -0.142 1.00 0.00 O ATOM 1023 CB TYR A 60 67.036 -4.979 1.276 1.00 0.00 C ATOM 1024 CG TYR A 60 65.829 -5.831 1.113 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.877 -5.879 2.064 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.675 -6.599 0.011 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.774 -6.695 1.933 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.581 -7.410 -0.143 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.634 -7.454 0.833 1.00 0.00 C ATOM 1030 OH TYR A 60 62.541 -8.282 0.708 1.00 0.00 O ATOM 0 H TYR A 60 66.650 -3.210 -0.897 1.00 0.00 H new ATOM 0 HA TYR A 60 66.334 -3.138 1.952 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.797 -5.334 0.581 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.426 -5.134 2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.980 -5.266 2.947 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.428 -6.573 -0.762 1.00 0.00 H new ATOM 0 HE1 TYR A 60 63.026 -6.724 2.711 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.471 -8.011 -1.034 1.00 0.00 H new ATOM 0 HH TYR A 60 61.780 -7.893 1.187 1.00 0.00 H new ATOM 1040 N ALA A 61 68.647 -2.571 2.014 1.00 0.00 N ATOM 1041 CA ALA A 61 69.845 -1.983 2.190 1.00 0.00 C ATOM 1042 C ALA A 61 70.850 -3.079 2.394 1.00 0.00 C ATOM 1043 O ALA A 61 70.523 -4.277 2.325 1.00 0.00 O ATOM 1044 CB ALA A 61 69.729 -1.190 3.425 1.00 0.00 C ATOM 0 H ALA A 61 68.196 -2.821 2.894 1.00 0.00 H new ATOM 0 HA ALA A 61 70.143 -1.357 1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.675 -0.685 3.624 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.939 -0.448 3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.487 -1.849 4.259 1.00 0.00 H new ATOM 1050 N VAL A 62 72.007 -2.699 2.660 1.00 0.00 N ATOM 1051 CA VAL A 62 73.050 -3.582 2.955 1.00 0.00 C ATOM 1052 C VAL A 62 73.392 -3.316 4.385 1.00 0.00 C ATOM 1053 O VAL A 62 73.768 -2.184 4.723 1.00 0.00 O ATOM 1054 CB VAL A 62 74.248 -3.318 2.032 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.460 -4.006 2.513 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.937 -3.691 0.599 1.00 0.00 C ATOM 0 H VAL A 62 72.281 -1.717 2.683 1.00 0.00 H new ATOM 0 HA VAL A 62 72.771 -4.624 2.801 1.00 0.00 H new ATOM 0 HB VAL A 62 74.446 -2.246 2.056 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.289 -3.798 1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.709 -3.649 3.512 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.280 -5.080 2.546 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.807 -3.491 -0.026 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.687 -4.751 0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 62 73.092 -3.101 0.244 1.00 0.00 H new ATOM 1066 N CYS A 63 73.168 -4.304 5.247 1.00 0.00 N ATOM 1067 CA CYS A 63 73.379 -4.100 6.655 1.00 0.00 C ATOM 1068 C CYS A 63 74.872 -3.890 6.996 1.00 0.00 C ATOM 1069 O CYS A 63 75.749 -4.017 6.146 1.00 0.00 O ATOM 1070 CB CYS A 63 72.834 -5.276 7.433 1.00 0.00 C ATOM 1071 SG CYS A 63 73.935 -6.705 7.444 1.00 0.00 S ATOM 0 H CYS A 63 72.845 -5.237 4.989 1.00 0.00 H new ATOM 0 HA CYS A 63 72.847 -3.191 6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.645 -4.965 8.461 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.875 -5.570 7.007 1.00 0.00 H new ATOM 0 HG CYS A 63 73.231 -7.794 7.534 1.00 0.00 H new ATOM 1076 N ASP A 64 75.122 -3.639 8.268 1.00 0.00 N ATOM 1077 CA ASP A 64 76.468 -3.407 8.816 1.00 0.00 C ATOM 1078 C ASP A 64 77.405 -4.581 8.530 1.00 0.00 C ATOM 1079 O ASP A 64 78.565 -4.404 8.167 1.00 0.00 O ATOM 1080 CB ASP A 64 76.365 -3.225 10.328 1.00 0.00 C ATOM 1081 CG ASP A 64 77.728 -3.066 11.006 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.338 -1.984 10.940 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.208 -4.028 11.660 1.00 0.00 O ATOM 0 H ASP A 64 74.387 -3.587 8.973 1.00 0.00 H new ATOM 0 HA ASP A 64 76.876 -2.516 8.339 1.00 0.00 H new ATOM 0 HB2 ASP A 64 75.755 -2.348 10.542 1.00 0.00 H new ATOM 0 HB3 ASP A 64 75.850 -4.084 10.757 1.00 0.00 H new ATOM 1088 N LYS A 65 76.872 -5.762 8.667 1.00 0.00 N ATOM 1089 CA LYS A 65 77.628 -6.999 8.516 1.00 0.00 C ATOM 1090 C LYS A 65 77.958 -7.290 7.035 1.00 0.00 C ATOM 1091 O LYS A 65 79.089 -7.583 6.678 1.00 0.00 O ATOM 1092 CB LYS A 65 76.804 -8.139 9.117 1.00 0.00 C ATOM 1093 CG LYS A 65 76.452 -7.922 10.582 1.00 0.00 C ATOM 1094 CD LYS A 65 75.535 -9.007 11.123 1.00 0.00 C ATOM 1095 CE LYS A 65 76.198 -10.381 11.171 1.00 0.00 C ATOM 1096 NZ LYS A 65 75.305 -11.400 11.759 1.00 0.00 N ATOM 0 H LYS A 65 75.887 -5.908 8.890 1.00 0.00 H new ATOM 0 HA LYS A 65 78.580 -6.903 9.038 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.885 -8.255 8.543 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.361 -9.071 9.019 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.367 -7.895 11.173 1.00 0.00 H new ATOM 0 HG3 LYS A 65 75.970 -6.951 10.697 1.00 0.00 H new ATOM 0 HD2 LYS A 65 75.209 -8.732 12.126 1.00 0.00 H new ATOM 0 HD3 LYS A 65 74.641 -9.063 10.501 1.00 0.00 H new ATOM 0 HE2 LYS A 65 76.481 -10.684 10.163 1.00 0.00 H new ATOM 0 HE3 LYS A 65 77.116 -10.321 11.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 75.790 -12.320 11.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 75.055 -11.124 12.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 74.440 -11.475 11.187 1.00 0.00 H new