USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc=-0.00718 K(o=-0.0072,f=-1.4) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 37:sc= 0.0548 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 1.164 -8.880 6.430 1.00 0.00 N ATOM 153 CA LYS A 8 2.249 -9.778 6.805 1.00 0.00 C ATOM 154 C LYS A 8 3.401 -9.687 5.809 1.00 0.00 C ATOM 155 O LYS A 8 4.555 -9.501 6.196 1.00 0.00 O ATOM 156 CB LYS A 8 1.741 -11.219 6.886 1.00 0.00 C ATOM 157 CG LYS A 8 0.763 -11.458 8.025 1.00 0.00 C ATOM 158 CD LYS A 8 1.443 -11.335 9.380 1.00 0.00 C ATOM 159 CE LYS A 8 1.139 -9.998 10.037 1.00 0.00 C ATOM 160 NZ LYS A 8 1.503 -9.994 11.482 1.00 0.00 N ATOM 0 HA LYS A 8 2.616 -9.474 7.785 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.258 -11.478 5.944 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.593 -11.889 7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.054 -10.740 7.961 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.324 -12.451 7.926 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.111 -12.145 10.030 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.521 -11.445 9.259 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.686 -9.208 9.523 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.078 -9.773 9.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.280 -9.065 11.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.962 -10.731 11.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.521 -10.183 11.584 1.00 0.00 H new ATOM 174 N ARG A 9 3.084 -9.826 4.524 1.00 0.00 N ATOM 175 CA ARG A 9 4.099 -9.762 3.479 1.00 0.00 C ATOM 176 C ARG A 9 4.799 -8.411 3.477 1.00 0.00 C ATOM 177 O ARG A 9 5.985 -8.319 3.169 1.00 0.00 O ATOM 178 CB ARG A 9 3.475 -10.030 2.108 1.00 0.00 C ATOM 179 CG ARG A 9 2.259 -9.168 1.808 1.00 0.00 C ATOM 180 CD ARG A 9 0.966 -9.963 1.904 1.00 0.00 C ATOM 181 NE ARG A 9 0.731 -10.775 0.711 1.00 0.00 N ATOM 182 CZ ARG A 9 0.990 -12.080 0.628 1.00 0.00 C ATOM 183 NH1 ARG A 9 1.500 -12.735 1.664 1.00 0.00 N ATOM 184 NH2 ARG A 9 0.736 -12.733 -0.497 1.00 0.00 N ATOM 0 H ARG A 9 2.135 -9.983 4.183 1.00 0.00 H new ATOM 0 HA ARG A 9 4.841 -10.533 3.687 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.227 -9.861 1.338 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.188 -11.080 2.049 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.225 -8.332 2.507 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.352 -8.744 0.808 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.002 -10.609 2.781 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.130 -9.279 2.047 1.00 0.00 H new ATOM 0 HE ARG A 9 0.344 -10.313 -0.112 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.697 -12.240 2.534 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.695 -13.734 1.590 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.343 -12.237 -1.297 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.933 -13.732 -0.563 1.00 0.00 H new ATOM 198 N THR A 10 4.063 -7.366 3.822 1.00 0.00 N ATOM 199 CA THR A 10 4.622 -6.023 3.857 1.00 0.00 C ATOM 200 C THR A 10 5.856 -5.966 4.751 1.00 0.00 C ATOM 201 O THR A 10 6.804 -5.241 4.460 1.00 0.00 O ATOM 202 CB THR A 10 3.585 -5.029 4.358 1.00 0.00 C ATOM 203 OG1 THR A 10 2.490 -4.947 3.464 1.00 0.00 O ATOM 204 CG2 THR A 10 4.143 -3.637 4.538 1.00 0.00 C ATOM 0 H THR A 10 3.078 -7.421 4.082 1.00 0.00 H new ATOM 0 HA THR A 10 4.914 -5.758 2.841 1.00 0.00 H new ATOM 0 HB THR A 10 3.264 -5.405 5.329 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.835 -4.304 3.807 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.356 -2.973 4.897 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.956 -3.662 5.264 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.520 -3.270 3.583 1.00 0.00 H new ATOM 212 N LEU A 11 5.837 -6.729 5.843 1.00 0.00 N ATOM 213 CA LEU A 11 6.964 -6.756 6.773 1.00 0.00 C ATOM 214 C LEU A 11 8.286 -6.837 6.015 1.00 0.00 C ATOM 215 O LEU A 11 9.320 -6.367 6.488 1.00 0.00 O ATOM 216 CB LEU A 11 6.838 -7.945 7.728 1.00 0.00 C ATOM 217 CG LEU A 11 5.944 -7.707 8.946 1.00 0.00 C ATOM 218 CD1 LEU A 11 4.527 -7.369 8.510 1.00 0.00 C ATOM 219 CD2 LEU A 11 5.948 -8.927 9.854 1.00 0.00 C ATOM 0 H LEU A 11 5.058 -7.333 6.104 1.00 0.00 H new ATOM 0 HA LEU A 11 6.949 -5.833 7.352 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.449 -8.798 7.172 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.834 -8.219 8.076 1.00 0.00 H new ATOM 0 HG LEU A 11 6.341 -6.860 9.506 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.905 -7.203 9.390 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.540 -6.466 7.899 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.119 -8.195 7.928 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.307 -8.741 10.716 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.575 -9.791 9.304 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.965 -9.124 10.194 1.00 0.00 H new ATOM 231 N ARG A 12 8.232 -7.435 4.830 1.00 0.00 N ATOM 232 CA ARG A 12 9.407 -7.585 3.988 1.00 0.00 C ATOM 233 C ARG A 12 9.851 -6.244 3.410 1.00 0.00 C ATOM 234 O ARG A 12 11.047 -5.972 3.304 1.00 0.00 O ATOM 235 CB ARG A 12 9.113 -8.571 2.858 1.00 0.00 C ATOM 236 CG ARG A 12 9.699 -9.954 3.087 1.00 0.00 C ATOM 237 CD ARG A 12 8.751 -11.046 2.616 1.00 0.00 C ATOM 238 NE ARG A 12 9.133 -11.579 1.309 1.00 0.00 N ATOM 239 CZ ARG A 12 8.784 -11.026 0.149 1.00 0.00 C ATOM 240 NH1 ARG A 12 8.053 -9.918 0.123 1.00 0.00 N ATOM 241 NH2 ARG A 12 9.169 -11.582 -0.992 1.00 0.00 N ATOM 0 H ARG A 12 7.379 -7.826 4.431 1.00 0.00 H new ATOM 0 HA ARG A 12 10.219 -7.970 4.604 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.033 -8.659 2.736 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.507 -8.169 1.925 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.648 -10.041 2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.913 -10.089 4.147 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.738 -11.854 3.347 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.738 -10.648 2.563 1.00 0.00 H new ATOM 0 HE ARG A 12 9.701 -12.426 1.284 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.754 -9.484 0.996 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.790 -9.501 -0.770 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.732 -12.433 -0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.902 -11.159 -1.881 1.00 0.00 H new ATOM 255 N ARG A 13 8.888 -5.402 3.055 1.00 0.00 N ATOM 256 CA ARG A 13 9.196 -4.088 2.508 1.00 0.00 C ATOM 257 C ARG A 13 9.677 -3.164 3.622 1.00 0.00 C ATOM 258 O ARG A 13 10.522 -2.298 3.409 1.00 0.00 O ATOM 259 CB ARG A 13 7.971 -3.494 1.802 1.00 0.00 C ATOM 260 CG ARG A 13 6.825 -3.137 2.735 1.00 0.00 C ATOM 261 CD ARG A 13 6.105 -1.879 2.278 1.00 0.00 C ATOM 262 NE ARG A 13 5.689 -1.048 3.404 1.00 0.00 N ATOM 263 CZ ARG A 13 5.269 0.210 3.283 1.00 0.00 C ATOM 264 NH1 ARG A 13 5.206 0.783 2.088 1.00 0.00 N ATOM 265 NH2 ARG A 13 4.911 0.895 4.360 1.00 0.00 N ATOM 0 H ARG A 13 7.892 -5.605 3.136 1.00 0.00 H new ATOM 0 HA ARG A 13 9.991 -4.192 1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.276 -2.598 1.261 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.612 -4.207 1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.119 -3.966 2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.209 -2.991 3.745 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.761 -1.303 1.625 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.231 -2.155 1.689 1.00 0.00 H new ATOM 0 HE ARG A 13 5.722 -1.455 4.339 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.480 0.260 1.256 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.884 1.747 2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.957 0.459 5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.589 1.859 4.268 1.00 0.00 H new ATOM 279 N LEU A 14 9.134 -3.376 4.816 1.00 0.00 N ATOM 280 CA LEU A 14 9.505 -2.583 5.981 1.00 0.00 C ATOM 281 C LEU A 14 10.950 -2.865 6.380 1.00 0.00 C ATOM 282 O LEU A 14 11.746 -1.943 6.566 1.00 0.00 O ATOM 283 CB LEU A 14 8.565 -2.885 7.151 1.00 0.00 C ATOM 284 CG LEU A 14 7.914 -1.660 7.793 1.00 0.00 C ATOM 285 CD1 LEU A 14 6.886 -2.084 8.830 1.00 0.00 C ATOM 286 CD2 LEU A 14 8.969 -0.763 8.420 1.00 0.00 C ATOM 0 H LEU A 14 8.433 -4.093 5.002 1.00 0.00 H new ATOM 0 HA LEU A 14 9.415 -1.528 5.723 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.778 -3.554 6.802 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.124 -3.423 7.916 1.00 0.00 H new ATOM 0 HG LEU A 14 7.402 -1.094 7.015 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.433 -1.199 9.276 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.113 -2.685 8.351 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.374 -2.673 9.607 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.487 0.104 8.872 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.510 -1.318 9.186 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.667 -0.431 7.652 1.00 0.00 H new ATOM 298 N LEU A 15 11.283 -4.146 6.508 1.00 0.00 N ATOM 299 CA LEU A 15 12.630 -4.554 6.882 1.00 0.00 C ATOM 300 C LEU A 15 13.645 -4.129 5.827 1.00 0.00 C ATOM 301 O LEU A 15 14.793 -3.819 6.144 1.00 0.00 O ATOM 302 CB LEU A 15 12.689 -6.070 7.072 1.00 0.00 C ATOM 303 CG LEU A 15 11.691 -6.632 8.085 1.00 0.00 C ATOM 304 CD1 LEU A 15 11.250 -8.030 7.681 1.00 0.00 C ATOM 305 CD2 LEU A 15 12.297 -6.643 9.480 1.00 0.00 C ATOM 0 H LEU A 15 10.636 -4.920 6.357 1.00 0.00 H new ATOM 0 HA LEU A 15 12.881 -4.061 7.821 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.515 -6.549 6.109 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.696 -6.343 7.387 1.00 0.00 H new ATOM 0 HG LEU A 15 10.813 -5.987 8.098 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.540 -8.414 8.414 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.775 -7.993 6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.118 -8.687 7.639 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.573 -7.046 10.188 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.192 -7.265 9.483 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.561 -5.626 9.770 1.00 0.00 H new ATOM 317 N GLN A 16 13.217 -4.129 4.569 1.00 0.00 N ATOM 318 CA GLN A 16 14.090 -3.758 3.463 1.00 0.00 C ATOM 319 C GLN A 16 14.112 -2.246 3.246 1.00 0.00 C ATOM 320 O GLN A 16 15.008 -1.723 2.584 1.00 0.00 O ATOM 321 CB GLN A 16 13.634 -4.460 2.184 1.00 0.00 C ATOM 322 CG GLN A 16 14.282 -5.818 1.971 1.00 0.00 C ATOM 323 CD GLN A 16 13.624 -6.609 0.857 1.00 0.00 C ATOM 324 OE1 GLN A 16 12.871 -7.549 1.109 1.00 0.00 O ATOM 325 NE2 GLN A 16 13.907 -6.231 -0.384 1.00 0.00 N ATOM 0 H GLN A 16 12.269 -4.382 4.290 1.00 0.00 H new ATOM 0 HA GLN A 16 15.102 -4.074 3.715 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.551 -4.584 2.214 1.00 0.00 H new ATOM 0 HB3 GLN A 16 13.858 -3.822 1.329 1.00 0.00 H new ATOM 0 HG2 GLN A 16 15.338 -5.680 1.739 1.00 0.00 H new ATOM 0 HG3 GLN A 16 14.231 -6.390 2.897 1.00 0.00 H new ATOM 0 HE21 GLN A 16 14.537 -5.446 -0.547 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.494 -6.726 -1.175 1.00 0.00 H new ATOM 334 N GLU A 17 13.128 -1.546 3.804 1.00 0.00 N ATOM 335 CA GLU A 17 13.052 -0.095 3.659 1.00 0.00 C ATOM 336 C GLU A 17 13.853 0.619 4.748 1.00 0.00 C ATOM 337 O GLU A 17 13.755 1.836 4.901 1.00 0.00 O ATOM 338 CB GLU A 17 11.594 0.369 3.695 1.00 0.00 C ATOM 339 CG GLU A 17 11.412 1.828 3.314 1.00 0.00 C ATOM 340 CD GLU A 17 10.615 2.607 4.344 1.00 0.00 C ATOM 341 OE1 GLU A 17 9.682 2.025 4.937 1.00 0.00 O ATOM 342 OE2 GLU A 17 10.923 3.799 4.556 1.00 0.00 O ATOM 0 H GLU A 17 12.376 -1.957 4.358 1.00 0.00 H new ATOM 0 HA GLU A 17 13.487 0.163 2.694 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.007 -0.251 3.017 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.196 0.211 4.697 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.391 2.292 3.191 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.908 1.887 2.350 1.00 0.00 H new ATOM 349 N ARG A 18 14.647 -0.139 5.501 1.00 0.00 N ATOM 350 CA ARG A 18 15.459 0.436 6.566 1.00 0.00 C ATOM 351 C ARG A 18 16.515 1.378 5.995 1.00 0.00 C ATOM 352 O ARG A 18 16.792 2.434 6.562 1.00 0.00 O ATOM 353 CB ARG A 18 16.132 -0.673 7.377 1.00 0.00 C ATOM 354 CG ARG A 18 17.023 -1.579 6.544 1.00 0.00 C ATOM 355 CD ARG A 18 17.784 -2.566 7.415 1.00 0.00 C ATOM 356 NE ARG A 18 19.000 -3.047 6.763 1.00 0.00 N ATOM 357 CZ ARG A 18 20.100 -2.311 6.608 1.00 0.00 C ATOM 358 NH1 ARG A 18 20.142 -1.063 7.058 1.00 0.00 N ATOM 359 NH2 ARG A 18 21.160 -2.827 6.001 1.00 0.00 N ATOM 0 H ARG A 18 14.744 -1.149 5.393 1.00 0.00 H new ATOM 0 HA ARG A 18 14.803 1.009 7.222 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.727 -0.221 8.171 1.00 0.00 H new ATOM 0 HB3 ARG A 18 15.363 -1.277 7.859 1.00 0.00 H new ATOM 0 HG2 ARG A 18 16.416 -2.123 5.821 1.00 0.00 H new ATOM 0 HG3 ARG A 18 17.729 -0.974 5.976 1.00 0.00 H new ATOM 0 HD2 ARG A 18 18.044 -2.090 8.361 1.00 0.00 H new ATOM 0 HD3 ARG A 18 17.140 -3.413 7.651 1.00 0.00 H new ATOM 0 HE ARG A 18 19.007 -4.002 6.406 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.329 -0.662 7.526 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.987 -0.505 6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 18 21.132 -3.786 5.654 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.003 -2.265 5.881 1.00 0.00 H new ATOM 556 N ASN A 32 5.329 10.935 -0.338 1.00 0.00 N ATOM 557 CA ASN A 32 4.228 11.877 -0.529 1.00 0.00 C ATOM 558 C ASN A 32 3.267 11.398 -1.614 1.00 0.00 C ATOM 559 O ASN A 32 2.056 11.571 -1.501 1.00 0.00 O ATOM 560 CB ASN A 32 4.773 13.260 -0.892 1.00 0.00 C ATOM 561 CG ASN A 32 3.789 14.369 -0.580 1.00 0.00 C ATOM 562 OD1 ASN A 32 3.238 14.998 -1.484 1.00 0.00 O ATOM 563 ND2 ASN A 32 3.563 14.617 0.705 1.00 0.00 N ATOM 0 HA ASN A 32 3.677 11.940 0.409 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.700 13.437 -0.347 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.018 13.284 -1.954 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.911 15.353 0.975 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.041 14.071 1.422 1.00 0.00 H new ATOM 570 N GLN A 33 3.817 10.793 -2.663 1.00 0.00 N ATOM 571 CA GLN A 33 3.001 10.287 -3.765 1.00 0.00 C ATOM 572 C GLN A 33 1.955 9.302 -3.261 1.00 0.00 C ATOM 573 O GLN A 33 0.898 9.143 -3.872 1.00 0.00 O ATOM 574 CB GLN A 33 3.870 9.626 -4.830 1.00 0.00 C ATOM 575 CG GLN A 33 5.011 10.503 -5.321 1.00 0.00 C ATOM 576 CD GLN A 33 4.535 11.635 -6.210 1.00 0.00 C ATOM 577 OE1 GLN A 33 3.821 11.414 -7.188 1.00 0.00 O ATOM 578 NE2 GLN A 33 4.929 12.858 -5.874 1.00 0.00 N ATOM 0 H GLN A 33 4.819 10.641 -2.774 1.00 0.00 H new ATOM 0 HA GLN A 33 2.489 11.139 -4.214 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.282 8.701 -4.427 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.243 9.352 -5.679 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.541 10.918 -4.463 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.725 9.890 -5.871 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.521 12.996 -5.055 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.640 13.659 -6.435 1.00 0.00 H new ATOM 587 N ALA A 34 2.236 8.665 -2.130 1.00 0.00 N ATOM 588 CA ALA A 34 1.294 7.729 -1.544 1.00 0.00 C ATOM 589 C ALA A 34 0.058 8.495 -1.107 1.00 0.00 C ATOM 590 O ALA A 34 -1.050 8.231 -1.566 1.00 0.00 O ATOM 591 CB ALA A 34 1.922 6.997 -0.368 1.00 0.00 C ATOM 0 H ALA A 34 3.103 8.781 -1.606 1.00 0.00 H new ATOM 0 HA ALA A 34 1.015 6.978 -2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.198 6.301 0.056 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.799 6.446 -0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.220 7.719 0.393 1.00 0.00 H new ATOM 597 N LEU A 35 0.275 9.484 -0.251 1.00 0.00 N ATOM 598 CA LEU A 35 -0.810 10.330 0.213 1.00 0.00 C ATOM 599 C LEU A 35 -1.356 11.132 -0.961 1.00 0.00 C ATOM 600 O LEU A 35 -2.544 11.450 -1.014 1.00 0.00 O ATOM 601 CB LEU A 35 -0.322 11.272 1.316 1.00 0.00 C ATOM 602 CG LEU A 35 0.518 10.607 2.409 1.00 0.00 C ATOM 603 CD1 LEU A 35 1.706 11.481 2.780 1.00 0.00 C ATOM 604 CD2 LEU A 35 -0.336 10.318 3.634 1.00 0.00 C ATOM 0 H LEU A 35 1.190 9.718 0.134 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.601 9.704 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.267 12.068 0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.188 11.743 1.780 1.00 0.00 H new ATOM 0 HG LEU A 35 0.898 9.661 2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.290 10.990 3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.332 11.637 1.901 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.349 12.443 3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.277 9.845 4.401 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.745 11.251 4.021 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.152 9.650 3.359 1.00 0.00 H new ATOM 616 N LEU A 36 -0.468 11.452 -1.905 1.00 0.00 N ATOM 617 CA LEU A 36 -0.842 12.216 -3.088 1.00 0.00 C ATOM 618 C LEU A 36 -1.973 11.527 -3.846 1.00 0.00 C ATOM 619 O LEU A 36 -2.897 12.182 -4.321 1.00 0.00 O ATOM 620 CB LEU A 36 0.369 12.430 -4.004 1.00 0.00 C ATOM 621 CG LEU A 36 0.434 13.805 -4.673 1.00 0.00 C ATOM 622 CD1 LEU A 36 1.307 14.751 -3.862 1.00 0.00 C ATOM 623 CD2 LEU A 36 0.957 13.682 -6.097 1.00 0.00 C ATOM 0 H LEU A 36 0.517 11.191 -1.869 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.198 13.192 -2.759 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.278 12.282 -3.421 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.360 11.664 -4.780 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.574 14.217 -4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.342 15.724 -4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.890 14.864 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.316 14.344 -3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.996 14.670 -6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.957 13.249 -6.081 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.293 13.039 -6.674 1.00 0.00 H new ATOM 635 N ARG A 37 -1.898 10.212 -3.990 1.00 0.00 N ATOM 636 CA ARG A 37 -2.933 9.486 -4.713 1.00 0.00 C ATOM 637 C ARG A 37 -3.849 8.704 -3.782 1.00 0.00 C ATOM 638 O ARG A 37 -4.891 8.234 -4.213 1.00 0.00 O ATOM 639 CB ARG A 37 -2.302 8.544 -5.740 1.00 0.00 C ATOM 640 CG ARG A 37 -1.452 7.447 -5.118 1.00 0.00 C ATOM 641 CD ARG A 37 -1.980 6.065 -5.468 1.00 0.00 C ATOM 642 NE ARG A 37 -1.627 5.672 -6.830 1.00 0.00 N ATOM 643 CZ ARG A 37 -0.425 5.227 -7.185 1.00 0.00 C ATOM 644 NH1 ARG A 37 0.544 5.120 -6.282 1.00 0.00 N ATOM 645 NH2 ARG A 37 -0.188 4.887 -8.445 1.00 0.00 N ATOM 0 H ARG A 37 -1.144 9.632 -3.622 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.546 10.227 -5.226 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.092 8.086 -6.335 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.685 9.127 -6.424 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.423 7.543 -5.464 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.436 7.568 -4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.579 5.335 -4.765 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.064 6.052 -5.357 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.345 5.743 -7.551 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.368 5.380 -5.312 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.464 4.778 -6.559 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.928 4.967 -9.143 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.734 4.546 -8.716 1.00 0.00 H new ATOM 659 N ILE A 38 -3.481 8.568 -2.512 1.00 0.00 N ATOM 660 CA ILE A 38 -4.319 7.830 -1.571 1.00 0.00 C ATOM 661 C ILE A 38 -5.527 8.652 -1.129 1.00 0.00 C ATOM 662 O ILE A 38 -6.665 8.209 -1.249 1.00 0.00 O ATOM 663 CB ILE A 38 -3.512 7.382 -0.333 1.00 0.00 C ATOM 664 CG1 ILE A 38 -2.567 6.250 -0.723 1.00 0.00 C ATOM 665 CG2 ILE A 38 -4.434 6.938 0.796 1.00 0.00 C ATOM 666 CD1 ILE A 38 -1.350 6.140 0.169 1.00 0.00 C ATOM 0 H ILE A 38 -2.623 8.951 -2.115 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.677 6.945 -2.096 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.932 8.231 0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.113 5.307 -0.696 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.240 6.400 -1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.836 6.629 1.653 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.081 7.766 1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.045 6.101 0.459 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.725 5.314 -0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.780 7.068 0.124 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.667 5.959 1.196 1.00 0.00 H new ATOM 678 N LEU A 39 -5.275 9.854 -0.635 1.00 0.00 N ATOM 679 CA LEU A 39 -6.350 10.732 -0.191 1.00 0.00 C ATOM 680 C LEU A 39 -7.156 11.249 -1.380 1.00 0.00 C ATOM 681 O LEU A 39 -8.235 11.811 -1.213 1.00 0.00 O ATOM 682 CB LEU A 39 -5.781 11.907 0.607 1.00 0.00 C ATOM 683 CG LEU A 39 -5.360 11.574 2.039 1.00 0.00 C ATOM 684 CD1 LEU A 39 -3.943 11.023 2.064 1.00 0.00 C ATOM 685 CD2 LEU A 39 -5.470 12.806 2.925 1.00 0.00 C ATOM 0 H LEU A 39 -4.339 10.245 -0.531 1.00 0.00 H new ATOM 0 HA LEU A 39 -7.015 10.155 0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.917 12.304 0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.528 12.700 0.639 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.032 10.809 2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.661 10.792 3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.895 10.116 1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.257 11.766 1.657 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.167 12.552 3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.821 13.591 2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.501 13.158 2.932 1.00 0.00 H new ATOM 697 N LYS A 40 -6.607 11.073 -2.579 1.00 0.00 N ATOM 698 CA LYS A 40 -7.258 11.537 -3.798 1.00 0.00 C ATOM 699 C LYS A 40 -7.996 10.404 -4.486 1.00 0.00 C ATOM 700 O LYS A 40 -9.068 10.599 -5.058 1.00 0.00 O ATOM 701 CB LYS A 40 -6.222 12.139 -4.748 1.00 0.00 C ATOM 702 CG LYS A 40 -5.667 13.476 -4.282 1.00 0.00 C ATOM 703 CD LYS A 40 -5.194 13.424 -2.833 1.00 0.00 C ATOM 704 CE LYS A 40 -3.754 13.865 -2.696 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.603 15.002 -1.746 1.00 0.00 N ATOM 0 H LYS A 40 -5.710 10.611 -2.731 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.985 12.302 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.398 11.435 -4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.675 12.267 -5.731 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.836 13.767 -4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.434 14.243 -4.386 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.830 14.063 -2.220 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.301 12.408 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.149 13.025 -2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.370 14.157 -3.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.600 15.271 -1.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.159 15.813 -2.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.944 14.717 -0.806 1.00 0.00 H new ATOM 719 N GLU A 41 -7.416 9.217 -4.417 1.00 0.00 N ATOM 720 CA GLU A 41 -8.017 8.042 -5.025 1.00 0.00 C ATOM 721 C GLU A 41 -8.866 7.293 -4.005 1.00 0.00 C ATOM 722 O GLU A 41 -9.525 6.305 -4.328 1.00 0.00 O ATOM 723 CB GLU A 41 -6.916 7.145 -5.590 1.00 0.00 C ATOM 724 CG GLU A 41 -6.271 6.242 -4.550 1.00 0.00 C ATOM 725 CD GLU A 41 -6.918 4.871 -4.475 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.895 4.633 -5.215 1.00 0.00 O ATOM 727 OE2 GLU A 41 -6.446 4.035 -3.675 1.00 0.00 O ATOM 0 H GLU A 41 -6.529 9.042 -3.945 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.672 8.348 -5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.334 6.528 -6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.147 7.770 -6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.212 6.126 -4.783 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.332 6.721 -3.573 1.00 0.00 H new ATOM 734 N THR A 42 -8.843 7.784 -2.774 1.00 0.00 N ATOM 735 CA THR A 42 -9.602 7.189 -1.693 1.00 0.00 C ATOM 736 C THR A 42 -10.321 8.274 -0.888 1.00 0.00 C ATOM 737 O THR A 42 -10.891 8.001 0.168 1.00 0.00 O ATOM 738 CB THR A 42 -8.665 6.386 -0.796 1.00 0.00 C ATOM 739 OG1 THR A 42 -7.931 5.443 -1.556 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.377 5.634 0.304 1.00 0.00 C ATOM 0 H THR A 42 -8.299 8.603 -2.501 1.00 0.00 H new ATOM 0 HA THR A 42 -10.356 6.520 -2.108 1.00 0.00 H new ATOM 0 HB THR A 42 -8.008 7.124 -0.337 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.335 4.939 -0.964 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.648 5.086 0.901 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.911 6.340 0.941 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.087 4.933 -0.135 1.00 0.00 H new ATOM 748 N GLU A 43 -10.289 9.511 -1.400 1.00 0.00 N ATOM 749 CA GLU A 43 -10.935 10.643 -0.737 1.00 0.00 C ATOM 750 C GLU A 43 -12.318 10.265 -0.221 1.00 0.00 C ATOM 751 O GLU A 43 -12.581 10.331 0.980 1.00 0.00 O ATOM 752 CB GLU A 43 -11.057 11.838 -1.693 1.00 0.00 C ATOM 753 CG GLU A 43 -11.494 11.466 -3.102 1.00 0.00 C ATOM 754 CD GLU A 43 -10.930 12.400 -4.155 1.00 0.00 C ATOM 755 OE1 GLU A 43 -10.012 13.181 -3.826 1.00 0.00 O ATOM 756 OE2 GLU A 43 -11.406 12.350 -5.308 1.00 0.00 O ATOM 0 H GLU A 43 -9.820 9.750 -2.274 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.309 10.923 0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.772 12.549 -1.279 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.095 12.347 -1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.177 10.446 -3.319 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.583 11.479 -3.156 1.00 0.00 H new ATOM 763 N PHE A 44 -13.202 9.876 -1.134 1.00 0.00 N ATOM 764 CA PHE A 44 -14.557 9.497 -0.765 1.00 0.00 C ATOM 765 C PHE A 44 -14.674 7.989 -0.558 1.00 0.00 C ATOM 766 O PHE A 44 -15.594 7.517 0.110 1.00 0.00 O ATOM 767 CB PHE A 44 -15.546 9.952 -1.840 1.00 0.00 C ATOM 768 CG PHE A 44 -16.177 11.285 -1.549 1.00 0.00 C ATOM 769 CD1 PHE A 44 -15.396 12.370 -1.181 1.00 0.00 C ATOM 770 CD2 PHE A 44 -17.548 11.452 -1.644 1.00 0.00 C ATOM 771 CE1 PHE A 44 -15.973 13.597 -0.913 1.00 0.00 C ATOM 772 CE2 PHE A 44 -18.131 12.677 -1.377 1.00 0.00 C ATOM 773 CZ PHE A 44 -17.343 13.751 -1.012 1.00 0.00 C ATOM 0 H PHE A 44 -13.003 9.816 -2.133 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.796 9.990 0.177 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.030 10.005 -2.798 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.330 9.202 -1.942 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -14.325 12.255 -1.103 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.169 10.616 -1.930 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -15.354 14.434 -0.627 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.202 12.794 -1.454 1.00 0.00 H new ATOM 0 HZ PHE A 44 -17.796 14.709 -0.804 1.00 0.00 H new ATOM 783 N LYS A 45 -13.745 7.233 -1.134 1.00 0.00 N ATOM 784 CA LYS A 45 -13.766 5.781 -1.002 1.00 0.00 C ATOM 785 C LYS A 45 -13.693 5.359 0.465 1.00 0.00 C ATOM 786 O LYS A 45 -14.470 4.523 0.922 1.00 0.00 O ATOM 787 CB LYS A 45 -12.602 5.156 -1.776 1.00 0.00 C ATOM 788 CG LYS A 45 -12.438 5.703 -3.186 1.00 0.00 C ATOM 789 CD LYS A 45 -13.741 5.636 -3.969 1.00 0.00 C ATOM 790 CE LYS A 45 -13.580 6.218 -5.364 1.00 0.00 C ATOM 791 NZ LYS A 45 -13.325 5.160 -6.382 1.00 0.00 N ATOM 0 H LYS A 45 -12.974 7.598 -1.693 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.708 5.424 -1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.678 5.323 -1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.751 4.078 -1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.095 6.736 -3.138 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.669 5.135 -3.710 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.071 4.600 -4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.518 6.181 -3.433 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.480 6.771 -5.633 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.755 6.931 -5.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -13.221 5.598 -7.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -12.452 4.649 -6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.123 4.494 -6.398 1.00 0.00 H new ATOM 805 N LYS A 46 -12.737 5.930 1.188 1.00 0.00 N ATOM 806 CA LYS A 46 -12.532 5.602 2.598 1.00 0.00 C ATOM 807 C LYS A 46 -13.697 6.049 3.482 1.00 0.00 C ATOM 808 O LYS A 46 -14.084 5.337 4.407 1.00 0.00 O ATOM 809 CB LYS A 46 -11.239 6.241 3.106 1.00 0.00 C ATOM 810 CG LYS A 46 -11.227 7.757 3.001 1.00 0.00 C ATOM 811 CD LYS A 46 -9.824 8.291 2.751 1.00 0.00 C ATOM 812 CE LYS A 46 -9.281 9.028 3.965 1.00 0.00 C ATOM 813 NZ LYS A 46 -8.846 8.090 5.036 1.00 0.00 N ATOM 0 H LYS A 46 -12.088 6.626 0.821 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.466 4.516 2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -11.088 5.956 4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.398 5.839 2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.886 8.071 2.192 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.623 8.189 3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.159 7.465 2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.837 8.963 1.893 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.439 9.651 3.664 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.048 9.696 4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.482 8.632 5.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.655 7.512 5.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.096 7.469 4.670 1.00 0.00 H new ATOM 827 N ILE A 47 -14.234 7.236 3.220 1.00 0.00 N ATOM 828 CA ILE A 47 -15.328 7.761 4.032 1.00 0.00 C ATOM 829 C ILE A 47 -16.629 6.991 3.816 1.00 0.00 C ATOM 830 O ILE A 47 -17.238 6.523 4.775 1.00 0.00 O ATOM 831 CB ILE A 47 -15.559 9.268 3.786 1.00 0.00 C ATOM 832 CG1 ILE A 47 -16.069 9.523 2.365 1.00 0.00 C ATOM 833 CG2 ILE A 47 -14.271 10.037 4.036 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.128 10.989 1.993 1.00 0.00 C ATOM 0 H ILE A 47 -13.934 7.848 2.461 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.023 7.625 5.070 1.00 0.00 H new ATOM 0 HB ILE A 47 -16.322 9.617 4.481 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -15.422 9.004 1.658 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -17.065 9.091 2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -14.442 11.099 3.861 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.952 9.886 5.067 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -13.495 9.677 3.360 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.498 11.091 0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.798 11.511 2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.130 11.422 2.062 1.00 0.00 H new ATOM 846 N LYS A 48 -17.059 6.862 2.565 1.00 0.00 N ATOM 847 CA LYS A 48 -18.296 6.146 2.267 1.00 0.00 C ATOM 848 C LYS A 48 -18.267 4.749 2.880 1.00 0.00 C ATOM 849 O LYS A 48 -19.283 4.252 3.367 1.00 0.00 O ATOM 850 CB LYS A 48 -18.518 6.059 0.753 1.00 0.00 C ATOM 851 CG LYS A 48 -17.358 5.433 -0.003 1.00 0.00 C ATOM 852 CD LYS A 48 -17.717 4.058 -0.546 1.00 0.00 C ATOM 853 CE LYS A 48 -18.758 4.146 -1.652 1.00 0.00 C ATOM 854 NZ LYS A 48 -18.330 3.417 -2.878 1.00 0.00 N ATOM 0 H LYS A 48 -16.576 7.239 1.749 1.00 0.00 H new ATOM 0 HA LYS A 48 -19.126 6.700 2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.420 5.478 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.695 7.061 0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -17.066 6.085 -0.827 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -16.495 5.349 0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -16.820 3.572 -0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.097 3.435 0.263 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -19.702 3.734 -1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -18.940 5.192 -1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -19.067 3.501 -3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.443 3.827 -3.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -18.181 2.413 -2.651 1.00 0.00 H new ATOM 868 N VAL A 49 -17.096 4.123 2.848 1.00 0.00 N ATOM 869 CA VAL A 49 -16.927 2.782 3.397 1.00 0.00 C ATOM 870 C VAL A 49 -16.923 2.800 4.924 1.00 0.00 C ATOM 871 O VAL A 49 -17.455 1.894 5.565 1.00 0.00 O ATOM 872 CB VAL A 49 -15.618 2.140 2.897 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.438 0.746 3.483 1.00 0.00 C ATOM 874 CG2 VAL A 49 -15.596 2.089 1.377 1.00 0.00 C ATOM 0 H VAL A 49 -16.248 4.523 2.447 1.00 0.00 H new ATOM 0 HA VAL A 49 -17.775 2.190 3.052 1.00 0.00 H new ATOM 0 HB VAL A 49 -14.786 2.758 3.234 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.507 0.314 3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.403 0.810 4.571 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.274 0.115 3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.665 1.633 1.042 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -16.439 1.497 1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -15.669 3.101 0.978 1.00 0.00 H new ATOM 884 N LEU A 50 -16.316 3.832 5.502 1.00 0.00 N ATOM 885 CA LEU A 50 -16.243 3.957 6.954 1.00 0.00 C ATOM 886 C LEU A 50 -17.561 4.464 7.528 1.00 0.00 C ATOM 887 O LEU A 50 -17.921 4.141 8.659 1.00 0.00 O ATOM 888 CB LEU A 50 -15.104 4.900 7.347 1.00 0.00 C ATOM 889 CG LEU A 50 -13.700 4.384 7.031 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.710 5.538 6.962 1.00 0.00 C ATOM 891 CD2 LEU A 50 -13.261 3.364 8.071 1.00 0.00 C ATOM 0 H LEU A 50 -15.869 4.592 4.989 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.048 2.968 7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -15.248 5.852 6.837 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -15.170 5.099 8.417 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.724 3.894 6.058 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.716 5.152 6.736 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -13.015 6.233 6.180 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.689 6.057 7.920 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -12.260 3.007 7.831 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -13.254 3.829 9.057 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.955 2.524 8.072 1.00 0.00 H new ATOM 903 N GLY A 51 -18.277 5.258 6.740 1.00 0.00 N ATOM 904 CA GLY A 51 -19.548 5.795 7.188 1.00 0.00 C ATOM 905 C GLY A 51 -20.725 4.999 6.663 1.00 0.00 C ATOM 906 O GLY A 51 -21.819 5.537 6.490 1.00 0.00 O ATOM 0 H GLY A 51 -18.000 5.539 5.799 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.573 5.801 8.278 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.638 6.831 6.861 1.00 0.00 H new ATOM 910 N SER A 52 -20.500 3.716 6.410 1.00 0.00 N ATOM 911 CA SER A 52 -21.551 2.842 5.901 1.00 0.00 C ATOM 912 C SER A 52 -22.678 2.702 6.919 1.00 0.00 C ATOM 913 O SER A 52 -23.840 2.521 6.553 1.00 0.00 O ATOM 914 CB SER A 52 -20.979 1.464 5.564 1.00 0.00 C ATOM 915 OG SER A 52 -20.591 1.391 4.203 1.00 0.00 O ATOM 0 H SER A 52 -19.600 3.257 6.549 1.00 0.00 H new ATOM 0 HA SER A 52 -21.956 3.290 4.994 1.00 0.00 H new ATOM 0 HB2 SER A 52 -20.119 1.258 6.202 1.00 0.00 H new ATOM 0 HB3 SER A 52 -21.724 0.696 5.775 1.00 0.00 H new ATOM 0 HG SER A 52 -20.210 2.250 3.925 1.00 0.00 H new