USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 314 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 8 LYS NZ :NH3+ -133:sc=-0.00996 (180deg=-0.223) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc=-0.00831 F(o=-0.57,f=-0.0083) USER MOD Single : A 32 ASN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 40 LYS NZ :NH3+ 140:sc= 0.514 (180deg=-2.74!) USER MOD Single : A 42 THR OG1 : rot 23:sc= 0.437 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -118:sc= -0.026 (180deg=-0.146) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 -8.481 20.916 0.351 1.00 0.00 N ATOM 153 CA LYS A 8 -7.428 19.905 0.259 1.00 0.00 C ATOM 154 C LYS A 8 -6.302 20.366 -0.668 1.00 0.00 C ATOM 155 O LYS A 8 -5.140 20.402 -0.267 1.00 0.00 O ATOM 156 CB LYS A 8 -7.979 18.547 -0.214 1.00 0.00 C ATOM 157 CG LYS A 8 -9.240 18.620 -1.069 1.00 0.00 C ATOM 158 CD LYS A 8 -9.291 17.482 -2.078 1.00 0.00 C ATOM 159 CE LYS A 8 -8.668 17.885 -3.404 1.00 0.00 C ATOM 160 NZ LYS A 8 -7.290 17.340 -3.560 1.00 0.00 N ATOM 0 HA LYS A 8 -7.025 19.774 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.202 18.036 -0.783 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.188 17.933 0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.120 18.579 -0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.272 19.575 -1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.766 16.615 -1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.327 17.182 -2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.294 17.529 -4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.638 18.972 -3.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.654 18.093 -3.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.953 16.981 -2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.300 16.565 -4.253 1.00 0.00 H new ATOM 174 N ARG A 9 -6.644 20.713 -1.904 1.00 0.00 N ATOM 175 CA ARG A 9 -5.649 21.164 -2.871 1.00 0.00 C ATOM 176 C ARG A 9 -4.967 22.444 -2.404 1.00 0.00 C ATOM 177 O ARG A 9 -3.852 22.750 -2.824 1.00 0.00 O ATOM 178 CB ARG A 9 -6.296 21.385 -4.239 1.00 0.00 C ATOM 179 CG ARG A 9 -5.400 21.003 -5.406 1.00 0.00 C ATOM 180 CD ARG A 9 -5.360 22.096 -6.463 1.00 0.00 C ATOM 181 NE ARG A 9 -5.081 21.561 -7.794 1.00 0.00 N ATOM 182 CZ ARG A 9 -4.646 22.299 -8.813 1.00 0.00 C ATOM 183 NH1 ARG A 9 -4.440 23.602 -8.659 1.00 0.00 N ATOM 184 NH2 ARG A 9 -4.416 21.734 -9.990 1.00 0.00 N ATOM 0 H ARG A 9 -7.600 20.691 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.891 20.385 -2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.217 20.804 -4.294 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.575 22.434 -4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.391 20.811 -5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.760 20.076 -5.853 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.315 22.622 -6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.596 22.828 -6.199 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.228 20.564 -7.951 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.615 24.043 -7.756 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.107 24.162 -9.444 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.572 20.734 -10.115 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.083 22.299 -10.771 1.00 0.00 H new ATOM 198 N THR A 10 -5.638 23.186 -1.533 1.00 0.00 N ATOM 199 CA THR A 10 -5.087 24.425 -1.016 1.00 0.00 C ATOM 200 C THR A 10 -3.948 24.148 -0.041 1.00 0.00 C ATOM 201 O THR A 10 -3.045 24.970 0.119 1.00 0.00 O ATOM 202 CB THR A 10 -6.173 25.240 -0.323 1.00 0.00 C ATOM 203 OG1 THR A 10 -7.128 25.707 -1.260 1.00 0.00 O ATOM 204 CG2 THR A 10 -5.624 26.436 0.415 1.00 0.00 C ATOM 0 H THR A 10 -6.562 22.950 -1.172 1.00 0.00 H new ATOM 0 HA THR A 10 -4.694 24.996 -1.857 1.00 0.00 H new ATOM 0 HB THR A 10 -6.635 24.565 0.397 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.817 26.226 -0.794 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.442 26.978 0.889 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.921 26.102 1.178 1.00 0.00 H new ATOM 0 HG23 THR A 10 -5.112 27.093 -0.288 1.00 0.00 H new ATOM 212 N LEU A 11 -3.981 22.983 0.602 1.00 0.00 N ATOM 213 CA LEU A 11 -2.934 22.607 1.550 1.00 0.00 C ATOM 214 C LEU A 11 -1.550 22.723 0.910 1.00 0.00 C ATOM 215 O LEU A 11 -0.532 22.684 1.601 1.00 0.00 O ATOM 216 CB LEU A 11 -3.155 21.181 2.061 1.00 0.00 C ATOM 217 CG LEU A 11 -3.989 21.072 3.339 1.00 0.00 C ATOM 218 CD1 LEU A 11 -5.348 21.727 3.147 1.00 0.00 C ATOM 219 CD2 LEU A 11 -4.152 19.615 3.744 1.00 0.00 C ATOM 0 H LEU A 11 -4.717 22.286 0.485 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.985 23.295 2.394 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.643 20.602 1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.183 20.721 2.239 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.465 21.596 4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.927 21.640 4.066 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.213 22.780 2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.879 21.231 2.335 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.748 19.555 4.655 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.654 19.069 2.945 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.171 19.175 3.922 1.00 0.00 H new ATOM 231 N ARG A 12 -1.523 22.880 -0.412 1.00 0.00 N ATOM 232 CA ARG A 12 -0.277 23.018 -1.140 1.00 0.00 C ATOM 233 C ARG A 12 0.287 24.428 -0.980 1.00 0.00 C ATOM 234 O ARG A 12 1.488 24.648 -1.136 1.00 0.00 O ATOM 235 CB ARG A 12 -0.503 22.704 -2.618 1.00 0.00 C ATOM 236 CG ARG A 12 -0.172 21.269 -2.991 1.00 0.00 C ATOM 237 CD ARG A 12 0.191 21.142 -4.460 1.00 0.00 C ATOM 238 NE ARG A 12 1.615 21.368 -4.693 1.00 0.00 N ATOM 239 CZ ARG A 12 2.264 20.957 -5.779 1.00 0.00 C ATOM 240 NH1 ARG A 12 1.621 20.298 -6.736 1.00 0.00 N ATOM 241 NH2 ARG A 12 3.559 21.205 -5.912 1.00 0.00 N ATOM 0 H ARG A 12 -2.358 22.914 -0.997 1.00 0.00 H new ATOM 0 HA ARG A 12 0.446 22.312 -0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.545 22.905 -2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.106 23.377 -3.221 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.658 20.916 -2.379 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.026 20.629 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.081 20.149 -4.816 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.390 21.859 -5.040 1.00 0.00 H new ATOM 0 HE ARG A 12 2.144 21.871 -3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.624 20.104 -6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.124 19.985 -7.566 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.059 21.711 -5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.056 20.889 -6.745 1.00 0.00 H new ATOM 255 N ARG A 13 -0.590 25.379 -0.675 1.00 0.00 N ATOM 256 CA ARG A 13 -0.180 26.766 -0.502 1.00 0.00 C ATOM 257 C ARG A 13 0.773 26.916 0.685 1.00 0.00 C ATOM 258 O ARG A 13 1.699 27.727 0.646 1.00 0.00 O ATOM 259 CB ARG A 13 -1.411 27.671 -0.334 1.00 0.00 C ATOM 260 CG ARG A 13 -2.047 27.638 1.052 1.00 0.00 C ATOM 261 CD ARG A 13 -2.536 29.015 1.474 1.00 0.00 C ATOM 262 NE ARG A 13 -3.966 29.191 1.232 1.00 0.00 N ATOM 263 CZ ARG A 13 -4.481 29.615 0.079 1.00 0.00 C ATOM 264 NH1 ARG A 13 -3.690 29.906 -0.946 1.00 0.00 N ATOM 265 NH2 ARG A 13 -5.794 29.749 -0.049 1.00 0.00 N ATOM 0 H ARG A 13 -1.588 25.214 -0.543 1.00 0.00 H new ATOM 0 HA ARG A 13 0.357 27.076 -1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.123 28.697 -0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.161 27.380 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.882 26.938 1.053 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.322 27.270 1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.328 29.164 2.533 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.980 29.779 0.930 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.610 28.976 1.993 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.679 29.806 -0.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.093 30.230 -1.825 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.408 29.528 0.735 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.190 30.074 -0.931 1.00 0.00 H new ATOM 279 N LEU A 14 0.538 26.142 1.742 1.00 0.00 N ATOM 280 CA LEU A 14 1.372 26.205 2.937 1.00 0.00 C ATOM 281 C LEU A 14 2.770 25.652 2.673 1.00 0.00 C ATOM 282 O LEU A 14 3.769 26.279 3.027 1.00 0.00 O ATOM 283 CB LEU A 14 0.711 25.435 4.083 1.00 0.00 C ATOM 284 CG LEU A 14 0.147 26.306 5.207 1.00 0.00 C ATOM 285 CD1 LEU A 14 -1.155 26.960 4.771 1.00 0.00 C ATOM 286 CD2 LEU A 14 -0.064 25.479 6.466 1.00 0.00 C ATOM 0 H LEU A 14 -0.223 25.465 1.794 1.00 0.00 H new ATOM 0 HA LEU A 14 1.473 27.253 3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.097 24.828 3.674 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.442 24.748 4.508 1.00 0.00 H new ATOM 0 HG LEU A 14 0.868 27.093 5.430 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.542 27.576 5.583 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.973 27.585 3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.884 26.189 4.521 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.466 26.114 7.256 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.766 24.672 6.258 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.888 25.058 6.788 1.00 0.00 H new ATOM 298 N LEU A 15 2.840 24.475 2.057 1.00 0.00 N ATOM 299 CA LEU A 15 4.126 23.852 1.762 1.00 0.00 C ATOM 300 C LEU A 15 4.893 24.642 0.704 1.00 0.00 C ATOM 301 O LEU A 15 6.011 25.098 0.951 1.00 0.00 O ATOM 302 CB LEU A 15 3.941 22.399 1.311 1.00 0.00 C ATOM 303 CG LEU A 15 2.874 22.168 0.235 1.00 0.00 C ATOM 304 CD1 LEU A 15 3.523 21.989 -1.129 1.00 0.00 C ATOM 305 CD2 LEU A 15 2.022 20.957 0.582 1.00 0.00 C ATOM 0 H LEU A 15 2.028 23.937 1.755 1.00 0.00 H new ATOM 0 HA LEU A 15 4.711 23.856 2.681 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.895 22.030 0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.688 21.797 2.183 1.00 0.00 H new ATOM 0 HG LEU A 15 2.228 23.045 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.751 21.826 -1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.092 22.884 -1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.192 21.129 -1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.270 20.808 -0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.656 20.073 0.647 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.529 21.122 1.540 1.00 0.00 H new ATOM 317 N GLN A 16 4.296 24.797 -0.475 1.00 0.00 N ATOM 318 CA GLN A 16 4.933 25.526 -1.572 1.00 0.00 C ATOM 319 C GLN A 16 5.541 26.844 -1.098 1.00 0.00 C ATOM 320 O GLN A 16 6.556 27.294 -1.628 1.00 0.00 O ATOM 321 CB GLN A 16 3.916 25.796 -2.683 1.00 0.00 C ATOM 322 CG GLN A 16 3.810 24.670 -3.697 1.00 0.00 C ATOM 323 CD GLN A 16 2.824 24.974 -4.807 1.00 0.00 C ATOM 324 OE1 GLN A 16 1.547 25.066 -4.455 1.00 0.00 O flip ATOM 325 NE2 GLN A 16 3.205 25.126 -5.968 1.00 0.00 N flip ATOM 0 H GLN A 16 3.371 24.428 -0.697 1.00 0.00 H new ATOM 0 HA GLN A 16 5.741 24.903 -1.957 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.937 25.963 -2.235 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.191 26.715 -3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.793 24.483 -4.130 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.507 23.755 -3.188 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.196 25.047 -6.194 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.529 25.331 -6.704 1.00 0.00 H new ATOM 334 N GLU A 17 4.917 27.460 -0.098 1.00 0.00 N ATOM 335 CA GLU A 17 5.405 28.725 0.438 1.00 0.00 C ATOM 336 C GLU A 17 6.815 28.567 1.001 1.00 0.00 C ATOM 337 O GLU A 17 7.668 29.435 0.822 1.00 0.00 O ATOM 338 CB GLU A 17 4.460 29.241 1.526 1.00 0.00 C ATOM 339 CG GLU A 17 3.594 30.406 1.077 1.00 0.00 C ATOM 340 CD GLU A 17 4.233 31.750 1.362 1.00 0.00 C ATOM 341 OE1 GLU A 17 5.465 31.871 1.189 1.00 0.00 O ATOM 342 OE2 GLU A 17 3.503 32.683 1.757 1.00 0.00 O ATOM 0 H GLU A 17 4.075 27.105 0.356 1.00 0.00 H new ATOM 0 HA GLU A 17 5.437 29.450 -0.376 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.816 28.425 1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.048 29.548 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.400 30.319 0.008 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.629 30.352 1.581 1.00 0.00 H new ATOM 349 N ARG A 18 7.049 27.450 1.682 1.00 0.00 N ATOM 350 CA ARG A 18 8.353 27.174 2.273 1.00 0.00 C ATOM 351 C ARG A 18 9.447 27.138 1.207 1.00 0.00 C ATOM 352 O ARG A 18 10.628 27.294 1.515 1.00 0.00 O ATOM 353 CB ARG A 18 8.321 25.843 3.030 1.00 0.00 C ATOM 354 CG ARG A 18 7.150 25.714 3.990 1.00 0.00 C ATOM 355 CD ARG A 18 7.147 26.831 5.022 1.00 0.00 C ATOM 356 NE ARG A 18 5.846 26.974 5.671 1.00 0.00 N ATOM 357 CZ ARG A 18 5.651 27.656 6.797 1.00 0.00 C ATOM 358 NH1 ARG A 18 6.668 28.258 7.402 1.00 0.00 N ATOM 359 NH2 ARG A 18 4.435 27.735 7.321 1.00 0.00 N ATOM 0 H ARG A 18 6.352 26.721 1.838 1.00 0.00 H new ATOM 0 HA ARG A 18 8.581 27.980 2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.280 25.026 2.309 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.251 25.730 3.588 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.215 25.733 3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.198 24.750 4.496 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.908 26.630 5.776 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.417 27.771 4.540 1.00 0.00 H new ATOM 0 HE ARG A 18 5.040 26.525 5.236 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.605 28.199 7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.512 28.779 8.265 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.650 27.273 6.861 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.285 28.257 8.184 1.00 0.00 H new ATOM 556 N ASN A 32 5.054 10.569 0.008 1.00 0.00 N ATOM 557 CA ASN A 32 4.411 11.687 -0.683 1.00 0.00 C ATOM 558 C ASN A 32 3.414 11.205 -1.734 1.00 0.00 C ATOM 559 O ASN A 32 2.216 11.466 -1.628 1.00 0.00 O ATOM 560 CB ASN A 32 5.468 12.580 -1.336 1.00 0.00 C ATOM 561 CG ASN A 32 5.797 13.797 -0.494 1.00 0.00 C ATOM 562 OD1 ASN A 32 5.963 14.901 -1.013 1.00 0.00 O ATOM 563 ND2 ASN A 32 5.896 13.600 0.816 1.00 0.00 N ATOM 0 HA ASN A 32 3.859 12.261 0.061 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.376 12.001 -1.503 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.112 12.904 -2.314 1.00 0.00 H new ATOM 0 HD21 ASN A 32 6.117 14.381 1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.751 12.668 1.204 1.00 0.00 H new ATOM 570 N GLN A 33 3.913 10.502 -2.746 1.00 0.00 N ATOM 571 CA GLN A 33 3.056 9.989 -3.811 1.00 0.00 C ATOM 572 C GLN A 33 1.941 9.120 -3.243 1.00 0.00 C ATOM 573 O GLN A 33 0.874 8.995 -3.845 1.00 0.00 O ATOM 574 CB GLN A 33 3.871 9.196 -4.825 1.00 0.00 C ATOM 575 CG GLN A 33 4.510 7.941 -4.252 1.00 0.00 C ATOM 576 CD GLN A 33 6.021 7.944 -4.377 1.00 0.00 C ATOM 577 OE1 GLN A 33 6.695 8.850 -3.886 1.00 0.00 O ATOM 578 NE2 GLN A 33 6.562 6.928 -5.039 1.00 0.00 N ATOM 0 H GLN A 33 4.902 10.275 -2.852 1.00 0.00 H new ATOM 0 HA GLN A 33 2.605 10.844 -4.316 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.225 8.916 -5.657 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.653 9.838 -5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 33 4.237 7.847 -3.201 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.109 7.067 -4.765 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.966 6.199 -5.430 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.574 6.877 -5.157 1.00 0.00 H new ATOM 587 N ALA A 34 2.180 8.543 -2.070 1.00 0.00 N ATOM 588 CA ALA A 34 1.180 7.718 -1.420 1.00 0.00 C ATOM 589 C ALA A 34 0.012 8.592 -1.006 1.00 0.00 C ATOM 590 O ALA A 34 -1.112 8.406 -1.468 1.00 0.00 O ATOM 591 CB ALA A 34 1.773 7.004 -0.214 1.00 0.00 C ATOM 0 H ALA A 34 3.056 8.634 -1.555 1.00 0.00 H new ATOM 0 HA ALA A 34 0.831 6.955 -2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.006 6.391 0.259 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.598 6.369 -0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.140 7.741 0.501 1.00 0.00 H new ATOM 597 N LEU A 35 0.304 9.577 -0.161 1.00 0.00 N ATOM 598 CA LEU A 35 -0.707 10.519 0.293 1.00 0.00 C ATOM 599 C LEU A 35 -1.229 11.322 -0.892 1.00 0.00 C ATOM 600 O LEU A 35 -2.377 11.763 -0.906 1.00 0.00 O ATOM 601 CB LEU A 35 -0.125 11.469 1.344 1.00 0.00 C ATOM 602 CG LEU A 35 0.841 10.824 2.344 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.169 11.565 2.355 1.00 0.00 C ATOM 604 CD2 LEU A 35 0.230 10.801 3.738 1.00 0.00 C ATOM 0 H LEU A 35 1.235 9.741 0.222 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.527 9.960 0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.395 12.278 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.948 11.920 1.898 1.00 0.00 H new ATOM 0 HG LEU A 35 1.023 9.796 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.843 11.094 3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.614 11.530 1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.004 12.603 2.642 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.930 10.340 4.435 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.018 11.821 4.059 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.696 10.226 3.720 1.00 0.00 H new ATOM 616 N LEU A 36 -0.359 11.513 -1.881 1.00 0.00 N ATOM 617 CA LEU A 36 -0.704 12.270 -3.075 1.00 0.00 C ATOM 618 C LEU A 36 -1.901 11.664 -3.807 1.00 0.00 C ATOM 619 O LEU A 36 -2.816 12.385 -4.199 1.00 0.00 O ATOM 620 CB LEU A 36 0.504 12.369 -4.013 1.00 0.00 C ATOM 621 CG LEU A 36 1.064 13.783 -4.193 1.00 0.00 C ATOM 622 CD1 LEU A 36 2.479 13.874 -3.639 1.00 0.00 C ATOM 623 CD2 LEU A 36 1.040 14.187 -5.660 1.00 0.00 C ATOM 0 H LEU A 36 0.594 11.150 -1.876 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.989 13.273 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.297 11.726 -3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.220 11.979 -4.990 1.00 0.00 H new ATOM 0 HG LEU A 36 0.431 14.474 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.859 14.886 -3.776 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.470 13.631 -2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.122 13.170 -4.167 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.442 15.195 -5.767 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.647 13.491 -6.239 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.014 14.165 -6.027 1.00 0.00 H new ATOM 635 N ARG A 37 -1.885 10.352 -4.037 1.00 0.00 N ATOM 636 CA ARG A 37 -2.974 9.709 -4.765 1.00 0.00 C ATOM 637 C ARG A 37 -3.907 8.895 -3.876 1.00 0.00 C ATOM 638 O ARG A 37 -4.979 8.506 -4.330 1.00 0.00 O ATOM 639 CB ARG A 37 -2.409 8.817 -5.873 1.00 0.00 C ATOM 640 CG ARG A 37 -1.686 7.585 -5.356 1.00 0.00 C ATOM 641 CD ARG A 37 -1.161 6.729 -6.495 1.00 0.00 C ATOM 642 NE ARG A 37 -0.005 5.930 -6.095 1.00 0.00 N ATOM 643 CZ ARG A 37 0.791 5.299 -6.953 1.00 0.00 C ATOM 644 NH1 ARG A 37 0.564 5.374 -8.259 1.00 0.00 N ATOM 645 NH2 ARG A 37 1.820 4.592 -6.506 1.00 0.00 N ATOM 0 H ARG A 37 -1.141 9.723 -3.735 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.573 10.514 -5.191 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.224 8.502 -6.525 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.721 9.402 -6.483 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.857 7.890 -4.717 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.365 6.996 -4.739 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.954 6.068 -6.846 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.886 7.370 -7.332 1.00 0.00 H new ATOM 0 HE ARG A 37 0.204 5.852 -5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.225 5.918 -8.609 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.178 4.888 -8.912 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.001 4.532 -5.504 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.431 4.108 -7.164 1.00 0.00 H new ATOM 659 N ILE A 38 -3.540 8.640 -2.623 1.00 0.00 N ATOM 660 CA ILE A 38 -4.429 7.868 -1.756 1.00 0.00 C ATOM 661 C ILE A 38 -5.592 8.718 -1.262 1.00 0.00 C ATOM 662 O ILE A 38 -6.751 8.345 -1.413 1.00 0.00 O ATOM 663 CB ILE A 38 -3.706 7.259 -0.537 1.00 0.00 C ATOM 664 CG1 ILE A 38 -4.692 6.442 0.298 1.00 0.00 C ATOM 665 CG2 ILE A 38 -3.072 8.345 0.312 1.00 0.00 C ATOM 666 CD1 ILE A 38 -4.420 4.953 0.273 1.00 0.00 C ATOM 0 H ILE A 38 -2.665 8.943 -2.195 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.799 7.050 -2.373 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.913 6.603 -0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.658 6.792 1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.703 6.624 -0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.568 7.892 1.166 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.347 8.898 -0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.845 9.027 0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.159 4.438 0.887 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.483 4.589 -0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.422 4.759 0.666 1.00 0.00 H new ATOM 678 N LEU A 39 -5.283 9.869 -0.684 1.00 0.00 N ATOM 679 CA LEU A 39 -6.315 10.760 -0.187 1.00 0.00 C ATOM 680 C LEU A 39 -7.197 11.238 -1.331 1.00 0.00 C ATOM 681 O LEU A 39 -8.299 11.734 -1.111 1.00 0.00 O ATOM 682 CB LEU A 39 -5.684 11.958 0.529 1.00 0.00 C ATOM 683 CG LEU A 39 -5.517 11.793 2.039 1.00 0.00 C ATOM 684 CD1 LEU A 39 -4.956 13.063 2.656 1.00 0.00 C ATOM 685 CD2 LEU A 39 -6.846 11.428 2.681 1.00 0.00 C ATOM 0 H LEU A 39 -4.329 10.205 -0.549 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.932 10.212 0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.705 12.151 0.089 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.297 12.839 0.341 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.811 10.983 2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.844 12.926 3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.984 13.283 2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.637 13.892 2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.711 11.314 3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.572 12.218 2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.209 10.491 2.259 1.00 0.00 H new ATOM 697 N LYS A 40 -6.691 11.102 -2.554 1.00 0.00 N ATOM 698 CA LYS A 40 -7.416 11.535 -3.738 1.00 0.00 C ATOM 699 C LYS A 40 -8.128 10.369 -4.409 1.00 0.00 C ATOM 700 O LYS A 40 -9.261 10.506 -4.872 1.00 0.00 O ATOM 701 CB LYS A 40 -6.444 12.196 -4.714 1.00 0.00 C ATOM 702 CG LYS A 40 -6.102 13.644 -4.376 1.00 0.00 C ATOM 703 CD LYS A 40 -5.875 13.868 -2.881 1.00 0.00 C ATOM 704 CE LYS A 40 -4.401 13.825 -2.519 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.581 14.686 -3.417 1.00 0.00 N ATOM 0 H LYS A 40 -5.777 10.693 -2.748 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.177 12.255 -3.435 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.523 11.614 -4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.873 12.161 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.206 13.937 -4.922 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.910 14.292 -4.717 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.292 14.832 -2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.410 13.106 -2.314 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.271 14.151 -1.487 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.043 12.797 -2.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.853 15.175 -2.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.124 14.096 -4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.193 15.389 -3.879 1.00 0.00 H new ATOM 719 N GLU A 41 -7.468 9.218 -4.453 1.00 0.00 N ATOM 720 CA GLU A 41 -8.061 8.032 -5.062 1.00 0.00 C ATOM 721 C GLU A 41 -8.825 7.213 -4.024 1.00 0.00 C ATOM 722 O GLU A 41 -9.438 6.195 -4.347 1.00 0.00 O ATOM 723 CB GLU A 41 -6.982 7.180 -5.737 1.00 0.00 C ATOM 724 CG GLU A 41 -6.198 6.304 -4.773 1.00 0.00 C ATOM 725 CD GLU A 41 -6.611 4.846 -4.839 1.00 0.00 C ATOM 726 OE1 GLU A 41 -6.332 4.196 -5.868 1.00 0.00 O ATOM 727 OE2 GLU A 41 -7.213 4.355 -3.861 1.00 0.00 O ATOM 0 H GLU A 41 -6.530 9.080 -4.078 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.770 8.357 -5.824 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.451 6.546 -6.489 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.289 7.838 -6.261 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.134 6.387 -4.996 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.340 6.672 -3.757 1.00 0.00 H new ATOM 734 N THR A 42 -8.786 7.671 -2.779 1.00 0.00 N ATOM 735 CA THR A 42 -9.474 6.995 -1.692 1.00 0.00 C ATOM 736 C THR A 42 -10.239 8.001 -0.826 1.00 0.00 C ATOM 737 O THR A 42 -10.784 7.645 0.219 1.00 0.00 O ATOM 738 CB THR A 42 -8.467 6.212 -0.848 1.00 0.00 C ATOM 739 OG1 THR A 42 -7.869 5.182 -1.614 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.074 5.572 0.380 1.00 0.00 C ATOM 0 H THR A 42 -8.282 8.512 -2.499 1.00 0.00 H new ATOM 0 HA THR A 42 -10.197 6.297 -2.114 1.00 0.00 H new ATOM 0 HB THR A 42 -7.732 6.949 -0.524 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.933 5.403 -2.567 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.301 5.034 0.929 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.502 6.344 1.019 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.856 4.876 0.078 1.00 0.00 H new ATOM 748 N GLU A 43 -10.281 9.261 -1.272 1.00 0.00 N ATOM 749 CA GLU A 43 -10.983 10.316 -0.544 1.00 0.00 C ATOM 750 C GLU A 43 -12.339 9.832 -0.042 1.00 0.00 C ATOM 751 O GLU A 43 -12.588 9.787 1.162 1.00 0.00 O ATOM 752 CB GLU A 43 -11.187 11.547 -1.436 1.00 0.00 C ATOM 753 CG GLU A 43 -11.429 11.216 -2.903 1.00 0.00 C ATOM 754 CD GLU A 43 -12.718 11.814 -3.431 1.00 0.00 C ATOM 755 OE1 GLU A 43 -13.161 12.846 -2.887 1.00 0.00 O ATOM 756 OE2 GLU A 43 -13.286 11.248 -4.391 1.00 0.00 O ATOM 0 H GLU A 43 -9.836 9.572 -2.135 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.365 10.586 0.312 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -12.034 12.120 -1.059 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.309 12.188 -1.359 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.592 11.583 -3.497 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.457 10.133 -3.027 1.00 0.00 H new ATOM 763 N PHE A 44 -13.212 9.477 -0.976 1.00 0.00 N ATOM 764 CA PHE A 44 -14.545 9.003 -0.635 1.00 0.00 C ATOM 765 C PHE A 44 -14.559 7.491 -0.430 1.00 0.00 C ATOM 766 O PHE A 44 -15.467 6.952 0.203 1.00 0.00 O ATOM 767 CB PHE A 44 -15.540 9.387 -1.731 1.00 0.00 C ATOM 768 CG PHE A 44 -15.977 10.823 -1.669 1.00 0.00 C ATOM 769 CD1 PHE A 44 -16.367 11.390 -0.466 1.00 0.00 C ATOM 770 CD2 PHE A 44 -15.998 11.606 -2.813 1.00 0.00 C ATOM 771 CE1 PHE A 44 -16.769 12.711 -0.405 1.00 0.00 C ATOM 772 CE2 PHE A 44 -16.400 12.927 -2.757 1.00 0.00 C ATOM 773 CZ PHE A 44 -16.786 13.480 -1.553 1.00 0.00 C ATOM 0 H PHE A 44 -13.019 9.509 -1.977 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.839 9.478 0.301 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.088 9.195 -2.704 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.418 8.745 -1.655 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -16.357 10.793 0.434 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -15.697 11.179 -3.758 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.069 13.142 0.539 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -16.412 13.526 -3.655 1.00 0.00 H new ATOM 0 HZ PHE A 44 -17.101 14.512 -1.508 1.00 0.00 H new ATOM 783 N LYS A 45 -13.559 6.806 -0.975 1.00 0.00 N ATOM 784 CA LYS A 45 -13.480 5.356 -0.849 1.00 0.00 C ATOM 785 C LYS A 45 -13.327 4.931 0.612 1.00 0.00 C ATOM 786 O LYS A 45 -13.989 3.999 1.067 1.00 0.00 O ATOM 787 CB LYS A 45 -12.313 4.811 -1.677 1.00 0.00 C ATOM 788 CG LYS A 45 -12.244 5.382 -3.087 1.00 0.00 C ATOM 789 CD LYS A 45 -13.565 5.227 -3.822 1.00 0.00 C ATOM 790 CE LYS A 45 -13.521 5.889 -5.191 1.00 0.00 C ATOM 791 NZ LYS A 45 -13.188 4.915 -6.268 1.00 0.00 N ATOM 0 H LYS A 45 -12.797 7.229 -1.505 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.413 4.939 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.379 5.030 -1.160 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.397 3.726 -1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.976 6.437 -3.039 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.455 4.878 -3.646 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.797 4.168 -3.936 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.367 5.667 -3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.486 6.349 -5.403 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.781 6.689 -5.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -13.168 5.405 -7.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -12.256 4.494 -6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.908 4.165 -6.292 1.00 0.00 H new ATOM 805 N LYS A 46 -12.437 5.603 1.338 1.00 0.00 N ATOM 806 CA LYS A 46 -12.188 5.275 2.740 1.00 0.00 C ATOM 807 C LYS A 46 -13.359 5.661 3.641 1.00 0.00 C ATOM 808 O LYS A 46 -13.720 4.913 4.550 1.00 0.00 O ATOM 809 CB LYS A 46 -10.915 5.968 3.232 1.00 0.00 C ATOM 810 CG LYS A 46 -10.980 7.486 3.163 1.00 0.00 C ATOM 811 CD LYS A 46 -9.614 8.092 2.878 1.00 0.00 C ATOM 812 CE LYS A 46 -9.229 9.122 3.928 1.00 0.00 C ATOM 813 NZ LYS A 46 -9.876 10.439 3.679 1.00 0.00 N ATOM 0 H LYS A 46 -11.877 6.377 0.980 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.065 4.193 2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -10.723 5.668 4.262 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.070 5.622 2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.681 7.786 2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.363 7.878 4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.863 7.302 2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.621 8.560 1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.515 8.758 4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.146 9.245 3.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.587 11.113 4.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.584 10.799 2.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.910 10.327 3.698 1.00 0.00 H new ATOM 827 N ILE A 47 -13.939 6.834 3.407 1.00 0.00 N ATOM 828 CA ILE A 47 -15.050 7.302 4.229 1.00 0.00 C ATOM 829 C ILE A 47 -16.305 6.457 4.030 1.00 0.00 C ATOM 830 O ILE A 47 -16.874 5.955 4.997 1.00 0.00 O ATOM 831 CB ILE A 47 -15.381 8.788 3.971 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.649 9.041 2.488 1.00 0.00 C ATOM 833 CG2 ILE A 47 -14.247 9.672 4.466 1.00 0.00 C ATOM 834 CD1 ILE A 47 -17.119 9.033 2.129 1.00 0.00 C ATOM 0 H ILE A 47 -13.662 7.473 2.662 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.719 7.197 5.262 1.00 0.00 H new ATOM 0 HB ILE A 47 -16.287 9.037 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -15.220 10.004 2.209 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.136 8.281 1.899 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -14.492 10.717 4.278 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -14.106 9.519 5.536 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -13.328 9.415 3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -17.234 9.219 1.061 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.549 8.062 2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.635 9.812 2.690 1.00 0.00 H new ATOM 846 N LYS A 48 -16.743 6.296 2.782 1.00 0.00 N ATOM 847 CA LYS A 48 -17.937 5.508 2.498 1.00 0.00 C ATOM 848 C LYS A 48 -17.860 4.144 3.181 1.00 0.00 C ATOM 849 O LYS A 48 -18.874 3.599 3.620 1.00 0.00 O ATOM 850 CB LYS A 48 -18.118 5.333 0.988 1.00 0.00 C ATOM 851 CG LYS A 48 -16.960 4.618 0.311 1.00 0.00 C ATOM 852 CD LYS A 48 -17.356 3.226 -0.155 1.00 0.00 C ATOM 853 CE LYS A 48 -16.334 2.650 -1.122 1.00 0.00 C ATOM 854 NZ LYS A 48 -16.385 3.321 -2.450 1.00 0.00 N ATOM 0 H LYS A 48 -16.292 6.697 1.960 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.799 6.044 2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.036 4.774 0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.245 6.314 0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.619 5.204 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -16.122 4.545 1.004 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -17.454 2.567 0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.332 3.267 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -15.335 2.757 -0.700 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -16.515 1.582 -1.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -16.640 2.626 -3.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.097 4.079 -2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -15.453 3.728 -2.669 1.00 0.00 H new ATOM 868 N VAL A 49 -16.651 3.600 3.264 1.00 0.00 N ATOM 869 CA VAL A 49 -16.436 2.300 3.888 1.00 0.00 C ATOM 870 C VAL A 49 -16.373 2.414 5.410 1.00 0.00 C ATOM 871 O VAL A 49 -16.715 1.472 6.125 1.00 0.00 O ATOM 872 CB VAL A 49 -15.133 1.648 3.384 1.00 0.00 C ATOM 873 CG1 VAL A 49 -14.983 0.242 3.946 1.00 0.00 C ATOM 874 CG2 VAL A 49 -15.102 1.627 1.863 1.00 0.00 C ATOM 0 H VAL A 49 -15.803 4.040 2.906 1.00 0.00 H new ATOM 0 HA VAL A 49 -17.285 1.676 3.611 1.00 0.00 H new ATOM 0 HB VAL A 49 -14.291 2.245 3.736 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.057 -0.200 3.578 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -14.956 0.286 5.035 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -15.828 -0.369 3.628 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.175 1.163 1.524 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -15.951 1.055 1.490 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -15.157 2.647 1.484 1.00 0.00 H new ATOM 884 N LEU A 50 -15.931 3.568 5.898 1.00 0.00 N ATOM 885 CA LEU A 50 -15.819 3.795 7.335 1.00 0.00 C ATOM 886 C LEU A 50 -17.143 4.272 7.924 1.00 0.00 C ATOM 887 O LEU A 50 -17.445 4.011 9.088 1.00 0.00 O ATOM 888 CB LEU A 50 -14.719 4.818 7.626 1.00 0.00 C ATOM 889 CG LEU A 50 -13.294 4.321 7.386 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.349 5.493 7.169 1.00 0.00 C ATOM 891 CD2 LEU A 50 -12.825 3.466 8.553 1.00 0.00 C ATOM 0 H LEU A 50 -15.645 4.359 5.322 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.560 2.846 7.805 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.890 5.698 7.007 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.806 5.137 8.665 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.291 3.707 6.486 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.339 5.120 7.000 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -12.674 6.067 6.301 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.356 6.134 8.051 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -11.808 3.120 8.365 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.844 4.058 9.468 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.486 2.606 8.663 1.00 0.00 H new ATOM 903 N GLY A 51 -17.927 4.975 7.115 1.00 0.00 N ATOM 904 CA GLY A 51 -19.206 5.478 7.576 1.00 0.00 C ATOM 905 C GLY A 51 -20.367 4.629 7.099 1.00 0.00 C ATOM 906 O GLY A 51 -21.479 5.127 6.924 1.00 0.00 O ATOM 0 H GLY A 51 -17.699 5.205 6.148 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.208 5.513 8.665 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.339 6.501 7.224 1.00 0.00 H new ATOM 910 N SER A 52 -20.108 3.343 6.890 1.00 0.00 N ATOM 911 CA SER A 52 -21.139 2.420 6.430 1.00 0.00 C ATOM 912 C SER A 52 -22.318 2.395 7.399 1.00 0.00 C ATOM 913 O SER A 52 -23.455 2.141 7.001 1.00 0.00 O ATOM 914 CB SER A 52 -20.560 1.011 6.276 1.00 0.00 C ATOM 915 OG SER A 52 -21.065 0.378 5.112 1.00 0.00 O ATOM 0 H SER A 52 -19.193 2.916 7.032 1.00 0.00 H new ATOM 0 HA SER A 52 -21.496 2.767 5.460 1.00 0.00 H new ATOM 0 HB2 SER A 52 -19.473 1.065 6.222 1.00 0.00 H new ATOM 0 HB3 SER A 52 -20.807 0.415 7.154 1.00 0.00 H new ATOM 0 HG SER A 52 -20.679 -0.520 5.034 1.00 0.00 H new