USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=4 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= -0.0326 X(o=-0.033,f=-0.25) USER MOD Single : A 32 ASN : amide:sc=-0.00905 X(o=-0.0091,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.0456 X(o=-0.046,f=-0.17) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -3:sc= 0.979 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -117:sc=-0.00305 (180deg=-0.557) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 43:sc= 0.879 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 0.293 -11.511 -1.984 1.00 0.00 N ATOM 153 CA LYS A 8 1.376 -12.112 -1.213 1.00 0.00 C ATOM 154 C LYS A 8 2.628 -12.273 -2.068 1.00 0.00 C ATOM 155 O LYS A 8 3.742 -12.331 -1.548 1.00 0.00 O ATOM 156 CB LYS A 8 0.943 -13.470 -0.658 1.00 0.00 C ATOM 157 CG LYS A 8 0.607 -14.490 -1.735 1.00 0.00 C ATOM 158 CD LYS A 8 1.538 -15.691 -1.679 1.00 0.00 C ATOM 159 CE LYS A 8 1.655 -16.368 -3.035 1.00 0.00 C ATOM 160 NZ LYS A 8 1.798 -17.845 -2.908 1.00 0.00 N ATOM 0 HA LYS A 8 1.610 -11.447 -0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.740 -13.867 -0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.072 -13.330 -0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.424 -14.822 -1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.677 -14.020 -2.716 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.525 -15.372 -1.344 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.167 -16.406 -0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.773 -16.139 -3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.515 -15.965 -3.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.875 -18.269 -3.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.654 -18.065 -2.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.965 -18.234 -2.421 1.00 0.00 H new ATOM 174 N ARG A 9 2.440 -12.338 -3.383 1.00 0.00 N ATOM 175 CA ARG A 9 3.559 -12.483 -4.304 1.00 0.00 C ATOM 176 C ARG A 9 4.429 -11.236 -4.289 1.00 0.00 C ATOM 177 O ARG A 9 5.635 -11.304 -4.516 1.00 0.00 O ATOM 178 CB ARG A 9 3.054 -12.755 -5.723 1.00 0.00 C ATOM 179 CG ARG A 9 2.156 -11.656 -6.271 1.00 0.00 C ATOM 180 CD ARG A 9 2.739 -11.027 -7.528 1.00 0.00 C ATOM 181 NE ARG A 9 3.496 -9.813 -7.232 1.00 0.00 N ATOM 182 CZ ARG A 9 4.073 -9.055 -8.162 1.00 0.00 C ATOM 183 NH1 ARG A 9 3.982 -9.381 -9.445 1.00 0.00 N ATOM 184 NH2 ARG A 9 4.742 -7.966 -7.807 1.00 0.00 N ATOM 0 H ARG A 9 1.525 -12.293 -3.832 1.00 0.00 H new ATOM 0 HA ARG A 9 4.161 -13.332 -3.978 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.910 -12.878 -6.387 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.507 -13.698 -5.730 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.171 -12.068 -6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.016 -10.887 -5.511 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.389 -11.747 -8.026 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.933 -10.791 -8.223 1.00 0.00 H new ATOM 0 HE ARG A 9 3.588 -9.530 -6.256 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.468 -10.217 -9.724 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.426 -8.796 -10.153 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.814 -7.710 -6.822 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.184 -7.385 -8.519 1.00 0.00 H new ATOM 198 N THR A 10 3.808 -10.095 -4.020 1.00 0.00 N ATOM 199 CA THR A 10 4.523 -8.829 -3.974 1.00 0.00 C ATOM 200 C THR A 10 5.686 -8.886 -2.989 1.00 0.00 C ATOM 201 O THR A 10 6.738 -8.299 -3.233 1.00 0.00 O ATOM 202 CB THR A 10 3.577 -7.704 -3.579 1.00 0.00 C ATOM 203 OG1 THR A 10 2.631 -7.455 -4.603 1.00 0.00 O ATOM 204 CG2 THR A 10 4.294 -6.406 -3.283 1.00 0.00 C ATOM 0 H THR A 10 2.809 -10.022 -3.830 1.00 0.00 H new ATOM 0 HA THR A 10 4.922 -8.637 -4.970 1.00 0.00 H new ATOM 0 HB THR A 10 3.083 -8.045 -2.669 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.033 -6.730 -4.326 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.566 -5.643 -3.007 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.992 -6.556 -2.459 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.841 -6.083 -4.168 1.00 0.00 H new ATOM 212 N LEU A 11 5.494 -9.589 -1.873 1.00 0.00 N ATOM 213 CA LEU A 11 6.539 -9.712 -0.856 1.00 0.00 C ATOM 214 C LEU A 11 7.894 -9.980 -1.505 1.00 0.00 C ATOM 215 O LEU A 11 8.939 -9.606 -0.974 1.00 0.00 O ATOM 216 CB LEU A 11 6.198 -10.838 0.124 1.00 0.00 C ATOM 217 CG LEU A 11 5.231 -10.451 1.245 1.00 0.00 C ATOM 218 CD1 LEU A 11 3.960 -9.846 0.669 1.00 0.00 C ATOM 219 CD2 LEU A 11 4.904 -11.662 2.106 1.00 0.00 C ATOM 0 H LEU A 11 4.628 -10.080 -1.650 1.00 0.00 H new ATOM 0 HA LEU A 11 6.595 -8.771 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.767 -11.668 -0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.123 -11.201 0.572 1.00 0.00 H new ATOM 0 HG LEU A 11 5.713 -9.702 1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.285 -9.577 1.481 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.210 -8.954 0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.474 -10.573 0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.215 -11.370 2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.442 -12.433 1.489 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.821 -12.053 2.548 1.00 0.00 H new ATOM 231 N ARG A 12 7.856 -10.628 -2.662 1.00 0.00 N ATOM 232 CA ARG A 12 9.064 -10.953 -3.403 1.00 0.00 C ATOM 233 C ARG A 12 9.746 -9.692 -3.927 1.00 0.00 C ATOM 234 O ARG A 12 10.973 -9.603 -3.944 1.00 0.00 O ATOM 235 CB ARG A 12 8.735 -11.900 -4.557 1.00 0.00 C ATOM 236 CG ARG A 12 9.238 -13.318 -4.341 1.00 0.00 C ATOM 237 CD ARG A 12 8.986 -14.192 -5.559 1.00 0.00 C ATOM 238 NE ARG A 12 9.781 -13.769 -6.710 1.00 0.00 N ATOM 239 CZ ARG A 12 10.098 -14.568 -7.727 1.00 0.00 C ATOM 240 NH1 ARG A 12 9.686 -15.831 -7.745 1.00 0.00 N ATOM 241 NH2 ARG A 12 10.826 -14.103 -8.732 1.00 0.00 N ATOM 0 H ARG A 12 6.994 -10.940 -3.109 1.00 0.00 H new ATOM 0 HA ARG A 12 9.756 -11.450 -2.723 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.655 -11.924 -4.700 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.169 -11.505 -5.475 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.306 -13.297 -4.122 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.743 -13.752 -3.472 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.222 -15.228 -5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.928 -14.158 -5.817 1.00 0.00 H new ATOM 0 HE ARG A 12 10.113 -12.805 -6.736 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.123 -16.195 -6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.933 -16.437 -8.528 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.143 -13.134 -8.726 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.069 -14.715 -9.511 1.00 0.00 H new ATOM 255 N ARG A 13 8.949 -8.715 -4.339 1.00 0.00 N ATOM 256 CA ARG A 13 9.491 -7.460 -4.842 1.00 0.00 C ATOM 257 C ARG A 13 9.998 -6.611 -3.680 1.00 0.00 C ATOM 258 O ARG A 13 10.959 -5.855 -3.818 1.00 0.00 O ATOM 259 CB ARG A 13 8.430 -6.700 -5.651 1.00 0.00 C ATOM 260 CG ARG A 13 7.366 -6.019 -4.802 1.00 0.00 C ATOM 261 CD ARG A 13 7.452 -4.504 -4.905 1.00 0.00 C ATOM 262 NE ARG A 13 6.496 -3.840 -4.021 1.00 0.00 N ATOM 263 CZ ARG A 13 6.421 -2.521 -3.865 1.00 0.00 C ATOM 264 NH1 ARG A 13 7.242 -1.718 -4.532 1.00 0.00 N ATOM 265 NH2 ARG A 13 5.523 -2.001 -3.039 1.00 0.00 N ATOM 0 H ARG A 13 7.930 -8.767 -4.335 1.00 0.00 H new ATOM 0 HA ARG A 13 10.328 -7.677 -5.506 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.927 -5.947 -6.263 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.943 -7.396 -6.334 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.378 -6.350 -5.121 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.482 -6.321 -3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.462 -4.180 -4.655 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.266 -4.199 -5.935 1.00 0.00 H new ATOM 0 HE ARG A 13 5.847 -4.423 -3.492 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.935 -2.112 -5.168 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.179 -0.708 -4.408 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.890 -2.612 -2.523 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.465 -0.990 -2.919 1.00 0.00 H new ATOM 279 N LEU A 14 9.345 -6.758 -2.531 1.00 0.00 N ATOM 280 CA LEU A 14 9.721 -6.022 -1.329 1.00 0.00 C ATOM 281 C LEU A 14 11.039 -6.544 -0.766 1.00 0.00 C ATOM 282 O LEU A 14 11.969 -5.773 -0.527 1.00 0.00 O ATOM 283 CB LEU A 14 8.617 -6.127 -0.273 1.00 0.00 C ATOM 284 CG LEU A 14 8.223 -4.804 0.385 1.00 0.00 C ATOM 285 CD1 LEU A 14 6.784 -4.858 0.873 1.00 0.00 C ATOM 286 CD2 LEU A 14 9.165 -4.478 1.534 1.00 0.00 C ATOM 0 H LEU A 14 8.549 -7.384 -2.407 1.00 0.00 H new ATOM 0 HA LEU A 14 9.852 -4.974 -1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.732 -6.562 -0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.943 -6.819 0.504 1.00 0.00 H new ATOM 0 HG LEU A 14 8.303 -4.012 -0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.522 -3.908 1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.120 -5.044 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.677 -5.661 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.869 -3.533 1.990 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.118 -5.272 2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.184 -4.395 1.157 1.00 0.00 H new ATOM 298 N LEU A 15 11.117 -7.857 -0.557 1.00 0.00 N ATOM 299 CA LEU A 15 12.328 -8.470 -0.025 1.00 0.00 C ATOM 300 C LEU A 15 13.524 -8.177 -0.925 1.00 0.00 C ATOM 301 O LEU A 15 14.666 -8.141 -0.466 1.00 0.00 O ATOM 302 CB LEU A 15 12.141 -9.983 0.135 1.00 0.00 C ATOM 303 CG LEU A 15 12.126 -10.784 -1.168 1.00 0.00 C ATOM 304 CD1 LEU A 15 13.545 -11.063 -1.641 1.00 0.00 C ATOM 305 CD2 LEU A 15 11.361 -12.085 -0.981 1.00 0.00 C ATOM 0 H LEU A 15 10.359 -8.512 -0.747 1.00 0.00 H new ATOM 0 HA LEU A 15 12.522 -8.038 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.942 -10.366 0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.204 -10.162 0.663 1.00 0.00 H new ATOM 0 HG LEU A 15 11.621 -10.192 -1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.514 -11.634 -2.569 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.063 -10.120 -1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.076 -11.636 -0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.359 -12.644 -1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.840 -12.680 -0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.334 -11.865 -0.688 1.00 0.00 H new ATOM 317 N GLN A 16 13.254 -7.966 -2.210 1.00 0.00 N ATOM 318 CA GLN A 16 14.305 -7.674 -3.177 1.00 0.00 C ATOM 319 C GLN A 16 14.557 -6.171 -3.290 1.00 0.00 C ATOM 320 O GLN A 16 15.580 -5.747 -3.826 1.00 0.00 O ATOM 321 CB GLN A 16 13.936 -8.245 -4.548 1.00 0.00 C ATOM 322 CG GLN A 16 14.239 -9.727 -4.690 1.00 0.00 C ATOM 323 CD GLN A 16 14.684 -10.099 -6.091 1.00 0.00 C ATOM 324 OE1 GLN A 16 15.561 -9.457 -6.668 1.00 0.00 O ATOM 325 NE2 GLN A 16 14.078 -11.142 -6.647 1.00 0.00 N ATOM 0 H GLN A 16 12.314 -7.992 -2.605 1.00 0.00 H new ATOM 0 HA GLN A 16 15.222 -8.146 -2.824 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.873 -8.081 -4.727 1.00 0.00 H new ATOM 0 HB3 GLN A 16 14.477 -7.696 -5.319 1.00 0.00 H new ATOM 0 HG2 GLN A 16 15.018 -10.005 -3.980 1.00 0.00 H new ATOM 0 HG3 GLN A 16 13.350 -10.302 -4.430 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.356 -11.646 -6.133 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.335 -11.439 -7.588 1.00 0.00 H new ATOM 334 N GLU A 17 13.623 -5.368 -2.782 1.00 0.00 N ATOM 335 CA GLU A 17 13.760 -3.914 -2.831 1.00 0.00 C ATOM 336 C GLU A 17 14.469 -3.380 -1.587 1.00 0.00 C ATOM 337 O GLU A 17 14.420 -2.183 -1.303 1.00 0.00 O ATOM 338 CB GLU A 17 12.385 -3.254 -2.970 1.00 0.00 C ATOM 339 CG GLU A 17 12.179 -2.556 -4.305 1.00 0.00 C ATOM 340 CD GLU A 17 11.016 -3.129 -5.091 1.00 0.00 C ATOM 341 OE1 GLU A 17 11.174 -4.222 -5.675 1.00 0.00 O ATOM 342 OE2 GLU A 17 9.947 -2.483 -5.125 1.00 0.00 O ATOM 0 H GLU A 17 12.768 -5.698 -2.334 1.00 0.00 H new ATOM 0 HA GLU A 17 14.367 -3.667 -3.702 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.612 -4.012 -2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.256 -2.529 -2.166 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.007 -1.494 -4.132 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.090 -2.639 -4.898 1.00 0.00 H new ATOM 349 N ARG A 18 15.130 -4.267 -0.848 1.00 0.00 N ATOM 350 CA ARG A 18 15.845 -3.870 0.359 1.00 0.00 C ATOM 351 C ARG A 18 17.152 -3.166 0.010 1.00 0.00 C ATOM 352 O ARG A 18 17.587 -2.257 0.716 1.00 0.00 O ATOM 353 CB ARG A 18 16.125 -5.092 1.236 1.00 0.00 C ATOM 354 CG ARG A 18 17.048 -6.109 0.584 1.00 0.00 C ATOM 355 CD ARG A 18 17.571 -7.118 1.594 1.00 0.00 C ATOM 356 NE ARG A 18 16.968 -8.436 1.415 1.00 0.00 N ATOM 357 CZ ARG A 18 17.346 -9.303 0.479 1.00 0.00 C ATOM 358 NH1 ARG A 18 18.322 -8.995 -0.366 1.00 0.00 N ATOM 359 NH2 ARG A 18 16.745 -10.482 0.386 1.00 0.00 N ATOM 0 H ARG A 18 15.185 -5.262 -1.064 1.00 0.00 H new ATOM 0 HA ARG A 18 15.216 -3.173 0.912 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.568 -4.761 2.175 1.00 0.00 H new ATOM 0 HB3 ARG A 18 15.180 -5.576 1.482 1.00 0.00 H new ATOM 0 HG2 ARG A 18 16.513 -6.631 -0.209 1.00 0.00 H new ATOM 0 HG3 ARG A 18 17.887 -5.593 0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 18 18.654 -7.199 1.498 1.00 0.00 H new ATOM 0 HD3 ARG A 18 17.366 -6.760 2.603 1.00 0.00 H new ATOM 0 HE ARG A 18 16.213 -8.708 2.044 1.00 0.00 H new ATOM 0 HH11 ARG A 18 18.787 -8.089 -0.300 1.00 0.00 H new ATOM 0 HH12 ARG A 18 18.607 -9.664 -1.081 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.993 -10.724 1.032 1.00 0.00 H new ATOM 0 HH22 ARG A 18 17.034 -11.147 -0.331 1.00 0.00 H new ATOM 556 N ASN A 32 5.235 10.850 -0.230 1.00 0.00 N ATOM 557 CA ASN A 32 4.288 11.867 -0.685 1.00 0.00 C ATOM 558 C ASN A 32 3.318 11.312 -1.728 1.00 0.00 C ATOM 559 O ASN A 32 2.104 11.430 -1.579 1.00 0.00 O ATOM 560 CB ASN A 32 5.040 13.068 -1.264 1.00 0.00 C ATOM 561 CG ASN A 32 5.162 14.207 -0.271 1.00 0.00 C ATOM 562 OD1 ASN A 32 6.258 14.537 0.181 1.00 0.00 O ATOM 563 ND2 ASN A 32 4.032 14.813 0.075 1.00 0.00 N ATOM 0 HA ASN A 32 3.706 12.183 0.180 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.036 12.754 -1.576 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.523 13.421 -2.156 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.051 15.586 0.741 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.145 14.506 -0.325 1.00 0.00 H new ATOM 570 N GLN A 33 3.863 10.709 -2.780 1.00 0.00 N ATOM 571 CA GLN A 33 3.039 10.140 -3.847 1.00 0.00 C ATOM 572 C GLN A 33 1.970 9.210 -3.283 1.00 0.00 C ATOM 573 O GLN A 33 0.909 9.037 -3.882 1.00 0.00 O ATOM 574 CB GLN A 33 3.901 9.397 -4.862 1.00 0.00 C ATOM 575 CG GLN A 33 4.551 8.137 -4.311 1.00 0.00 C ATOM 576 CD GLN A 33 4.057 6.878 -4.996 1.00 0.00 C ATOM 577 OE1 GLN A 33 3.974 6.817 -6.223 1.00 0.00 O ATOM 578 NE2 GLN A 33 3.726 5.864 -4.205 1.00 0.00 N ATOM 0 H GLN A 33 4.868 10.601 -2.919 1.00 0.00 H new ATOM 0 HA GLN A 33 2.540 10.967 -4.353 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.286 9.131 -5.721 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.680 10.068 -5.223 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.632 8.209 -4.428 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.350 8.067 -3.242 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.810 5.958 -3.193 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.387 4.991 -4.610 1.00 0.00 H new ATOM 587 N ALA A 34 2.241 8.634 -2.117 1.00 0.00 N ATOM 588 CA ALA A 34 1.283 7.752 -1.473 1.00 0.00 C ATOM 589 C ALA A 34 0.069 8.559 -1.051 1.00 0.00 C ATOM 590 O ALA A 34 -1.045 8.317 -1.509 1.00 0.00 O ATOM 591 CB ALA A 34 1.915 7.061 -0.274 1.00 0.00 C ATOM 0 H ALA A 34 3.113 8.763 -1.603 1.00 0.00 H new ATOM 0 HA ALA A 34 0.973 6.979 -2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.182 6.405 0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.771 6.472 -0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.245 7.810 0.446 1.00 0.00 H new ATOM 597 N LEU A 35 0.305 9.553 -0.207 1.00 0.00 N ATOM 598 CA LEU A 35 -0.762 10.430 0.244 1.00 0.00 C ATOM 599 C LEU A 35 -1.307 11.215 -0.943 1.00 0.00 C ATOM 600 O LEU A 35 -2.486 11.563 -0.985 1.00 0.00 O ATOM 601 CB LEU A 35 -0.250 11.390 1.321 1.00 0.00 C ATOM 602 CG LEU A 35 0.624 10.746 2.400 1.00 0.00 C ATOM 603 CD1 LEU A 35 1.853 11.599 2.673 1.00 0.00 C ATOM 604 CD2 LEU A 35 -0.175 10.536 3.678 1.00 0.00 C ATOM 0 H LEU A 35 1.224 9.771 0.178 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.560 9.826 0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.321 12.183 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.106 11.862 1.802 1.00 0.00 H new ATOM 0 HG LEU A 35 0.956 9.773 2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.462 11.124 3.443 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.437 11.698 1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.542 12.587 3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.462 10.077 4.434 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.537 11.497 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.023 9.883 3.474 1.00 0.00 H new ATOM 616 N LEU A 36 -0.427 11.490 -1.906 1.00 0.00 N ATOM 617 CA LEU A 36 -0.794 12.232 -3.103 1.00 0.00 C ATOM 618 C LEU A 36 -1.951 11.559 -3.838 1.00 0.00 C ATOM 619 O LEU A 36 -2.881 12.224 -4.285 1.00 0.00 O ATOM 620 CB LEU A 36 0.414 12.388 -4.031 1.00 0.00 C ATOM 621 CG LEU A 36 0.759 13.831 -4.405 1.00 0.00 C ATOM 622 CD1 LEU A 36 1.175 14.615 -3.169 1.00 0.00 C ATOM 623 CD2 LEU A 36 1.861 13.861 -5.453 1.00 0.00 C ATOM 0 H LEU A 36 0.552 11.205 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.125 13.223 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.282 11.935 -3.552 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.225 11.826 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.129 14.300 -4.828 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.417 15.639 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.356 14.621 -2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.050 14.147 -2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.093 14.895 -5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.753 13.375 -5.057 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.527 13.334 -6.347 1.00 0.00 H new ATOM 635 N ARG A 37 -1.886 10.243 -3.999 1.00 0.00 N ATOM 636 CA ARG A 37 -2.940 9.533 -4.710 1.00 0.00 C ATOM 637 C ARG A 37 -3.845 8.740 -3.776 1.00 0.00 C ATOM 638 O ARG A 37 -4.889 8.269 -4.204 1.00 0.00 O ATOM 639 CB ARG A 37 -2.336 8.602 -5.762 1.00 0.00 C ATOM 640 CG ARG A 37 -1.393 7.559 -5.180 1.00 0.00 C ATOM 641 CD ARG A 37 -1.894 6.145 -5.433 1.00 0.00 C ATOM 642 NE ARG A 37 -0.953 5.136 -4.952 1.00 0.00 N ATOM 643 CZ ARG A 37 -0.995 3.854 -5.306 1.00 0.00 C ATOM 644 NH1 ARG A 37 -1.930 3.418 -6.140 1.00 0.00 N ATOM 645 NH2 ARG A 37 -0.098 3.004 -4.823 1.00 0.00 N ATOM 0 H ARG A 37 -1.128 9.655 -3.653 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.557 10.288 -5.196 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.142 8.096 -6.293 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.796 9.199 -6.497 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.403 7.678 -5.619 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.288 7.721 -4.107 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.856 6.008 -4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.061 6.005 -6.501 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.221 5.432 -4.307 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.622 4.067 -6.514 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.956 2.434 -6.407 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.623 3.333 -4.181 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.129 2.021 -5.094 1.00 0.00 H new ATOM 659 N ILE A 38 -3.471 8.593 -2.509 1.00 0.00 N ATOM 660 CA ILE A 38 -4.305 7.839 -1.573 1.00 0.00 C ATOM 661 C ILE A 38 -5.513 8.650 -1.115 1.00 0.00 C ATOM 662 O ILE A 38 -6.649 8.200 -1.230 1.00 0.00 O ATOM 663 CB ILE A 38 -3.494 7.375 -0.343 1.00 0.00 C ATOM 664 CG1 ILE A 38 -2.525 6.272 -0.754 1.00 0.00 C ATOM 665 CG2 ILE A 38 -4.414 6.885 0.769 1.00 0.00 C ATOM 666 CD1 ILE A 38 -1.326 6.145 0.159 1.00 0.00 C ATOM 0 H ILE A 38 -2.614 8.976 -2.110 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.662 6.960 -2.110 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.931 8.225 0.041 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.058 5.321 -0.774 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.179 6.465 -1.769 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.815 6.565 1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.078 7.694 1.075 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.008 6.046 0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.682 5.341 -0.196 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.769 7.082 0.161 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.662 5.921 1.171 1.00 0.00 H new ATOM 678 N LEU A 39 -5.266 9.848 -0.609 1.00 0.00 N ATOM 679 CA LEU A 39 -6.346 10.710 -0.147 1.00 0.00 C ATOM 680 C LEU A 39 -7.174 11.223 -1.323 1.00 0.00 C ATOM 681 O LEU A 39 -8.261 11.764 -1.138 1.00 0.00 O ATOM 682 CB LEU A 39 -5.781 11.887 0.653 1.00 0.00 C ATOM 683 CG LEU A 39 -6.512 12.189 1.962 1.00 0.00 C ATOM 684 CD1 LEU A 39 -5.767 13.252 2.756 1.00 0.00 C ATOM 685 CD2 LEU A 39 -7.940 12.632 1.685 1.00 0.00 C ATOM 0 H LEU A 39 -4.332 10.246 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.997 10.122 0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.734 11.685 0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.806 12.778 0.026 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.545 11.276 2.557 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.302 13.454 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.762 12.897 2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.703 14.167 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.445 12.843 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.929 13.532 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.471 11.839 1.158 1.00 0.00 H new ATOM 697 N LYS A 40 -6.635 11.074 -2.529 1.00 0.00 N ATOM 698 CA LYS A 40 -7.306 11.543 -3.734 1.00 0.00 C ATOM 699 C LYS A 40 -8.038 10.414 -4.437 1.00 0.00 C ATOM 700 O LYS A 40 -9.127 10.605 -4.978 1.00 0.00 O ATOM 701 CB LYS A 40 -6.291 12.175 -4.684 1.00 0.00 C ATOM 702 CG LYS A 40 -5.764 13.519 -4.207 1.00 0.00 C ATOM 703 CD LYS A 40 -5.244 13.453 -2.775 1.00 0.00 C ATOM 704 CE LYS A 40 -3.804 13.902 -2.679 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.629 15.037 -1.731 1.00 0.00 N ATOM 0 H LYS A 40 -5.732 10.630 -2.697 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.043 12.290 -3.438 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.452 11.491 -4.814 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.753 12.302 -5.663 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.963 13.850 -4.869 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.558 14.263 -4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.864 14.080 -2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.332 12.432 -2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.185 13.064 -2.358 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.451 14.199 -3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.626 15.310 -1.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.198 15.847 -2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.940 14.748 -0.782 1.00 0.00 H new ATOM 719 N GLU A 41 -7.434 9.238 -4.425 1.00 0.00 N ATOM 720 CA GLU A 41 -8.029 8.075 -5.061 1.00 0.00 C ATOM 721 C GLU A 41 -8.893 7.297 -4.074 1.00 0.00 C ATOM 722 O GLU A 41 -9.558 6.328 -4.440 1.00 0.00 O ATOM 723 CB GLU A 41 -6.923 7.196 -5.647 1.00 0.00 C ATOM 724 CG GLU A 41 -6.262 6.278 -4.631 1.00 0.00 C ATOM 725 CD GLU A 41 -6.829 4.872 -4.651 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.845 4.631 -3.968 1.00 0.00 O ATOM 727 OE2 GLU A 41 -6.255 4.012 -5.352 1.00 0.00 O ATOM 0 H GLU A 41 -6.532 9.063 -3.982 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.682 8.403 -5.870 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.341 6.590 -6.451 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.162 7.836 -6.093 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.191 6.236 -4.830 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.385 6.700 -3.633 1.00 0.00 H new ATOM 734 N THR A 42 -8.884 7.740 -2.823 1.00 0.00 N ATOM 735 CA THR A 42 -9.669 7.108 -1.777 1.00 0.00 C ATOM 736 C THR A 42 -10.417 8.160 -0.953 1.00 0.00 C ATOM 737 O THR A 42 -11.058 7.832 0.045 1.00 0.00 O ATOM 738 CB THR A 42 -8.754 6.274 -0.879 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.174 5.207 -1.608 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.459 5.675 0.318 1.00 0.00 C ATOM 0 H THR A 42 -8.336 8.541 -2.509 1.00 0.00 H new ATOM 0 HA THR A 42 -10.408 6.452 -2.237 1.00 0.00 H new ATOM 0 HB THR A 42 -7.997 6.972 -0.520 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.529 5.204 -2.521 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.747 5.098 0.908 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.876 6.473 0.932 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.263 5.022 -0.022 1.00 0.00 H new ATOM 748 N GLU A 43 -10.331 9.427 -1.377 1.00 0.00 N ATOM 749 CA GLU A 43 -10.998 10.528 -0.679 1.00 0.00 C ATOM 750 C GLU A 43 -12.384 10.123 -0.192 1.00 0.00 C ATOM 751 O GLU A 43 -12.659 10.136 1.009 1.00 0.00 O ATOM 752 CB GLU A 43 -11.118 11.757 -1.591 1.00 0.00 C ATOM 753 CG GLU A 43 -11.497 11.433 -3.029 1.00 0.00 C ATOM 754 CD GLU A 43 -10.933 12.432 -4.020 1.00 0.00 C ATOM 755 OE1 GLU A 43 -10.057 13.230 -3.628 1.00 0.00 O ATOM 756 OE2 GLU A 43 -11.370 12.417 -5.191 1.00 0.00 O ATOM 0 H GLU A 43 -9.804 9.713 -2.202 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.385 10.778 0.187 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.864 12.433 -1.174 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.168 12.291 -1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.137 10.435 -3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.583 11.412 -3.119 1.00 0.00 H new ATOM 763 N PHE A 44 -13.257 9.772 -1.128 1.00 0.00 N ATOM 764 CA PHE A 44 -14.615 9.373 -0.791 1.00 0.00 C ATOM 765 C PHE A 44 -14.735 7.858 -0.651 1.00 0.00 C ATOM 766 O PHE A 44 -15.643 7.360 0.015 1.00 0.00 O ATOM 767 CB PHE A 44 -15.592 9.873 -1.857 1.00 0.00 C ATOM 768 CG PHE A 44 -16.972 10.141 -1.328 1.00 0.00 C ATOM 769 CD1 PHE A 44 -17.922 9.133 -1.289 1.00 0.00 C ATOM 770 CD2 PHE A 44 -17.320 11.402 -0.871 1.00 0.00 C ATOM 771 CE1 PHE A 44 -19.193 9.377 -0.803 1.00 0.00 C ATOM 772 CE2 PHE A 44 -18.589 11.653 -0.384 1.00 0.00 C ATOM 773 CZ PHE A 44 -19.526 10.639 -0.350 1.00 0.00 C ATOM 0 H PHE A 44 -13.048 9.756 -2.126 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.863 9.823 0.170 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.197 10.788 -2.299 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -15.655 9.134 -2.656 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.666 8.145 -1.642 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -16.591 12.198 -0.896 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -19.924 8.583 -0.777 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -18.847 12.640 -0.031 1.00 0.00 H new ATOM 0 HZ PHE A 44 -20.518 10.832 0.030 1.00 0.00 H new ATOM 783 N LYS A 45 -13.834 7.124 -1.299 1.00 0.00 N ATOM 784 CA LYS A 45 -13.867 5.664 -1.257 1.00 0.00 C ATOM 785 C LYS A 45 -13.883 5.115 0.172 1.00 0.00 C ATOM 786 O LYS A 45 -14.791 4.375 0.545 1.00 0.00 O ATOM 787 CB LYS A 45 -12.668 5.089 -2.016 1.00 0.00 C ATOM 788 CG LYS A 45 -12.472 5.690 -3.400 1.00 0.00 C ATOM 789 CD LYS A 45 -13.750 5.637 -4.223 1.00 0.00 C ATOM 790 CE LYS A 45 -13.647 6.506 -5.467 1.00 0.00 C ATOM 791 NZ LYS A 45 -14.859 6.395 -6.327 1.00 0.00 N ATOM 0 H LYS A 45 -13.075 7.514 -1.857 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.796 5.354 -1.735 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.765 5.253 -1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.794 4.011 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.144 6.725 -3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.681 5.152 -3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.955 4.607 -4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.591 5.970 -3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.506 7.546 -5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.767 6.215 -6.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.748 7.003 -7.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.980 5.408 -6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.696 6.697 -5.788 1.00 0.00 H new ATOM 805 N LYS A 46 -12.861 5.445 0.955 1.00 0.00 N ATOM 806 CA LYS A 46 -12.757 4.940 2.325 1.00 0.00 C ATOM 807 C LYS A 46 -13.854 5.474 3.247 1.00 0.00 C ATOM 808 O LYS A 46 -14.438 4.714 4.019 1.00 0.00 O ATOM 809 CB LYS A 46 -11.385 5.268 2.920 1.00 0.00 C ATOM 810 CG LYS A 46 -11.134 6.756 3.111 1.00 0.00 C ATOM 811 CD LYS A 46 -9.800 7.010 3.794 1.00 0.00 C ATOM 812 CE LYS A 46 -9.240 8.377 3.434 1.00 0.00 C ATOM 813 NZ LYS A 46 -8.236 8.296 2.337 1.00 0.00 N ATOM 0 H LYS A 46 -12.096 6.056 0.669 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.885 3.860 2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -11.289 4.767 3.883 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.611 4.860 2.270 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.150 7.256 2.143 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.938 7.189 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.924 6.940 4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.089 6.237 3.504 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.055 9.035 3.132 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.779 8.824 4.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.310 8.613 2.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.162 7.313 2.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.533 8.905 1.549 1.00 0.00 H new ATOM 827 N ILE A 47 -14.116 6.776 3.197 1.00 0.00 N ATOM 828 CA ILE A 47 -15.122 7.374 4.069 1.00 0.00 C ATOM 829 C ILE A 47 -16.500 6.753 3.871 1.00 0.00 C ATOM 830 O ILE A 47 -17.115 6.287 4.830 1.00 0.00 O ATOM 831 CB ILE A 47 -15.212 8.903 3.886 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.402 9.267 2.414 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.965 9.572 4.443 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.842 9.548 2.039 1.00 0.00 C ATOM 0 H ILE A 47 -13.651 7.432 2.569 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.793 7.165 5.087 1.00 0.00 H new ATOM 0 HB ILE A 47 -16.081 9.264 4.437 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.798 10.145 2.185 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.027 8.452 1.796 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -14.040 10.651 4.308 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.874 9.344 5.505 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -13.086 9.201 3.916 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.900 9.799 0.980 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.448 8.664 2.236 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.216 10.383 2.631 1.00 0.00 H new ATOM 846 N LYS A 48 -16.991 6.742 2.636 1.00 0.00 N ATOM 847 CA LYS A 48 -18.302 6.168 2.355 1.00 0.00 C ATOM 848 C LYS A 48 -18.369 4.733 2.868 1.00 0.00 C ATOM 849 O LYS A 48 -19.416 4.271 3.324 1.00 0.00 O ATOM 850 CB LYS A 48 -18.606 6.216 0.855 1.00 0.00 C ATOM 851 CG LYS A 48 -17.729 5.299 0.017 1.00 0.00 C ATOM 852 CD LYS A 48 -18.499 4.082 -0.472 1.00 0.00 C ATOM 853 CE LYS A 48 -18.002 3.621 -1.834 1.00 0.00 C ATOM 854 NZ LYS A 48 -19.117 3.151 -2.701 1.00 0.00 N ATOM 0 H LYS A 48 -16.507 7.120 1.822 1.00 0.00 H new ATOM 0 HA LYS A 48 -19.056 6.761 2.873 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.650 5.947 0.698 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.484 7.240 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -17.337 5.850 -0.838 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -16.872 4.975 0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -18.396 3.271 0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -19.561 4.321 -0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -17.480 4.441 -2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -17.279 2.816 -1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -18.737 2.846 -3.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -19.600 2.352 -2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -19.794 3.927 -2.847 1.00 0.00 H new ATOM 868 N VAL A 49 -17.240 4.036 2.789 1.00 0.00 N ATOM 869 CA VAL A 49 -17.158 2.653 3.242 1.00 0.00 C ATOM 870 C VAL A 49 -17.034 2.576 4.761 1.00 0.00 C ATOM 871 O VAL A 49 -17.586 1.676 5.394 1.00 0.00 O ATOM 872 CB VAL A 49 -15.955 1.930 2.604 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.894 0.477 3.053 1.00 0.00 C ATOM 874 CG2 VAL A 49 -16.025 2.025 1.088 1.00 0.00 C ATOM 0 H VAL A 49 -16.367 4.408 2.414 1.00 0.00 H new ATOM 0 HA VAL A 49 -18.080 2.161 2.932 1.00 0.00 H new ATOM 0 HB VAL A 49 -15.042 2.422 2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -15.037 -0.011 2.589 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.793 0.435 4.137 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.809 -0.035 2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -15.169 1.510 0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -16.946 1.560 0.736 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -16.010 3.073 0.788 1.00 0.00 H new ATOM 884 N LEU A 50 -16.305 3.525 5.341 1.00 0.00 N ATOM 885 CA LEU A 50 -16.111 3.560 6.784 1.00 0.00 C ATOM 886 C LEU A 50 -17.365 4.070 7.484 1.00 0.00 C ATOM 887 O LEU A 50 -17.657 3.686 8.617 1.00 0.00 O ATOM 888 CB LEU A 50 -14.916 4.447 7.137 1.00 0.00 C ATOM 889 CG LEU A 50 -13.561 3.924 6.655 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.579 5.072 6.474 1.00 0.00 C ATOM 891 CD2 LEU A 50 -13.010 2.897 7.632 1.00 0.00 C ATOM 0 H LEU A 50 -15.840 4.278 4.834 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.912 2.545 7.127 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -15.079 5.437 6.712 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.878 4.567 8.220 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.702 3.439 5.689 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.621 4.681 6.131 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -12.970 5.772 5.736 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.441 5.586 7.425 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -12.046 2.535 7.274 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.884 3.358 8.612 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.705 2.061 7.711 1.00 0.00 H new ATOM 903 N GLY A 51 -18.110 4.929 6.797 1.00 0.00 N ATOM 904 CA GLY A 51 -19.330 5.470 7.362 1.00 0.00 C ATOM 905 C GLY A 51 -20.564 4.781 6.818 1.00 0.00 C ATOM 906 O GLY A 51 -21.643 5.372 6.766 1.00 0.00 O ATOM 0 H GLY A 51 -17.890 5.260 5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.305 5.364 8.447 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.387 6.537 7.147 1.00 0.00 H new ATOM 910 N SER A 52 -20.403 3.526 6.411 1.00 0.00 N ATOM 911 CA SER A 52 -21.509 2.750 5.865 1.00 0.00 C ATOM 912 C SER A 52 -22.483 2.347 6.966 1.00 0.00 C ATOM 913 O SER A 52 -23.699 2.442 6.799 1.00 0.00 O ATOM 914 CB SER A 52 -20.982 1.503 5.153 1.00 0.00 C ATOM 915 OG SER A 52 -20.720 1.769 3.785 1.00 0.00 O ATOM 0 H SER A 52 -19.516 3.025 6.449 1.00 0.00 H new ATOM 0 HA SER A 52 -22.039 3.374 5.145 1.00 0.00 H new ATOM 0 HB2 SER A 52 -20.070 1.160 5.641 1.00 0.00 H new ATOM 0 HB3 SER A 52 -21.711 0.697 5.237 1.00 0.00 H new ATOM 0 HG SER A 52 -20.276 2.638 3.700 1.00 0.00 H new