USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=5 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+ 160:sc= -0.0482 (180deg=-0.27) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.402 X(o=-0.4,f=-0.67) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.0761 X(o=-0.076,f=-0.39) USER MOD Single : A 40 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.00143) USER MOD Single : A 42 THR OG1 : rot 52:sc= 1.17 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= 0.0695 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 1.913 -18.096 3.170 1.00 0.00 N ATOM 153 CA LYS A 8 3.202 -18.576 3.658 1.00 0.00 C ATOM 154 C LYS A 8 4.140 -18.904 2.499 1.00 0.00 C ATOM 155 O LYS A 8 5.353 -18.720 2.598 1.00 0.00 O ATOM 156 CB LYS A 8 3.010 -19.813 4.538 1.00 0.00 C ATOM 157 CG LYS A 8 2.903 -19.494 6.021 1.00 0.00 C ATOM 158 CD LYS A 8 4.239 -19.665 6.725 1.00 0.00 C ATOM 159 CE LYS A 8 5.107 -18.424 6.585 1.00 0.00 C ATOM 160 NZ LYS A 8 4.568 -17.279 7.368 1.00 0.00 N ATOM 0 HA LYS A 8 3.653 -17.781 4.252 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.108 -20.337 4.222 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.846 -20.494 4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.551 -18.470 6.150 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.161 -20.146 6.482 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.070 -19.875 7.781 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.763 -20.525 6.309 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.119 -18.649 6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.175 -18.145 5.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.324 -16.583 7.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.792 -16.831 6.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.211 -17.621 8.283 1.00 0.00 H new ATOM 174 N ARG A 9 3.568 -19.388 1.402 1.00 0.00 N ATOM 175 CA ARG A 9 4.350 -19.740 0.224 1.00 0.00 C ATOM 176 C ARG A 9 4.490 -18.551 -0.718 1.00 0.00 C ATOM 177 O ARG A 9 5.402 -18.505 -1.542 1.00 0.00 O ATOM 178 CB ARG A 9 3.707 -20.917 -0.511 1.00 0.00 C ATOM 179 CG ARG A 9 2.257 -20.674 -0.898 1.00 0.00 C ATOM 180 CD ARG A 9 1.296 -21.418 0.018 1.00 0.00 C ATOM 181 NE ARG A 9 1.494 -22.865 -0.035 1.00 0.00 N ATOM 182 CZ ARG A 9 2.198 -23.558 0.860 1.00 0.00 C ATOM 183 NH1 ARG A 9 2.790 -22.944 1.878 1.00 0.00 N ATOM 184 NH2 ARG A 9 2.314 -24.873 0.734 1.00 0.00 N ATOM 0 H ARG A 9 2.565 -19.545 1.305 1.00 0.00 H new ATOM 0 HA ARG A 9 5.346 -20.031 0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.283 -21.131 -1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.762 -21.803 0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.044 -19.606 -0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.097 -20.992 -1.928 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.431 -21.071 1.043 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.270 -21.182 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 9 1.066 -23.377 -0.806 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.708 -21.932 1.981 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.326 -23.484 2.557 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.865 -25.352 -0.047 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.852 -25.405 1.418 1.00 0.00 H new ATOM 198 N THR A 10 3.582 -17.592 -0.592 1.00 0.00 N ATOM 199 CA THR A 10 3.613 -16.411 -1.435 1.00 0.00 C ATOM 200 C THR A 10 4.589 -15.373 -0.893 1.00 0.00 C ATOM 201 O THR A 10 5.057 -14.510 -1.634 1.00 0.00 O ATOM 202 CB THR A 10 2.223 -15.801 -1.552 1.00 0.00 C ATOM 203 OG1 THR A 10 1.317 -16.718 -2.137 1.00 0.00 O ATOM 204 CG2 THR A 10 2.209 -14.542 -2.384 1.00 0.00 C ATOM 0 H THR A 10 2.819 -17.611 0.084 1.00 0.00 H new ATOM 0 HA THR A 10 3.951 -16.719 -2.424 1.00 0.00 H new ATOM 0 HB THR A 10 1.921 -15.555 -0.534 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.430 -16.306 -2.201 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.193 -14.150 -2.434 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.863 -13.798 -1.929 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.561 -14.767 -3.391 1.00 0.00 H new ATOM 212 N LEU A 11 4.903 -15.459 0.399 1.00 0.00 N ATOM 213 CA LEU A 11 5.838 -14.520 1.015 1.00 0.00 C ATOM 214 C LEU A 11 7.100 -14.400 0.165 1.00 0.00 C ATOM 215 O LEU A 11 7.783 -13.375 0.182 1.00 0.00 O ATOM 216 CB LEU A 11 6.196 -14.975 2.432 1.00 0.00 C ATOM 217 CG LEU A 11 5.482 -14.216 3.554 1.00 0.00 C ATOM 218 CD1 LEU A 11 3.975 -14.275 3.362 1.00 0.00 C ATOM 219 CD2 LEU A 11 5.872 -14.784 4.911 1.00 0.00 C ATOM 0 H LEU A 11 4.527 -16.163 1.034 1.00 0.00 H new ATOM 0 HA LEU A 11 5.360 -13.542 1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.964 -16.036 2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.272 -14.870 2.570 1.00 0.00 H new ATOM 0 HG LEU A 11 5.791 -13.171 3.516 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.484 -13.730 4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.712 -13.823 2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.647 -15.314 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.356 -14.234 5.698 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.591 -15.836 4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.949 -14.690 5.049 1.00 0.00 H new ATOM 231 N ARG A 12 7.393 -15.460 -0.584 1.00 0.00 N ATOM 232 CA ARG A 12 8.557 -15.497 -1.454 1.00 0.00 C ATOM 233 C ARG A 12 8.460 -14.455 -2.568 1.00 0.00 C ATOM 234 O ARG A 12 9.450 -14.162 -3.237 1.00 0.00 O ATOM 235 CB ARG A 12 8.703 -16.893 -2.060 1.00 0.00 C ATOM 236 CG ARG A 12 9.701 -17.774 -1.328 1.00 0.00 C ATOM 237 CD ARG A 12 11.124 -17.514 -1.800 1.00 0.00 C ATOM 238 NE ARG A 12 12.115 -18.014 -0.851 1.00 0.00 N ATOM 239 CZ ARG A 12 12.452 -19.297 -0.738 1.00 0.00 C ATOM 240 NH1 ARG A 12 11.881 -20.212 -1.510 1.00 0.00 N ATOM 241 NH2 ARG A 12 13.365 -19.665 0.151 1.00 0.00 N ATOM 0 H ARG A 12 6.831 -16.311 -0.603 1.00 0.00 H new ATOM 0 HA ARG A 12 9.435 -15.262 -0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.730 -17.384 -2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.011 -16.797 -3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.633 -17.590 -0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.449 -18.822 -1.488 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.277 -17.990 -2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.268 -16.443 -1.944 1.00 0.00 H new ATOM 0 HE ARG A 12 12.576 -17.341 -0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.179 -19.934 -2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.144 -21.193 -1.418 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.808 -18.965 0.747 1.00 0.00 H new ATOM 0 HH22 ARG A 12 13.624 -20.648 0.239 1.00 0.00 H new ATOM 255 N ARG A 13 7.270 -13.895 -2.761 1.00 0.00 N ATOM 256 CA ARG A 13 7.060 -12.885 -3.791 1.00 0.00 C ATOM 257 C ARG A 13 7.582 -11.530 -3.326 1.00 0.00 C ATOM 258 O ARG A 13 8.548 -11.000 -3.875 1.00 0.00 O ATOM 259 CB ARG A 13 5.572 -12.783 -4.135 1.00 0.00 C ATOM 260 CG ARG A 13 5.088 -13.876 -5.074 1.00 0.00 C ATOM 261 CD ARG A 13 4.368 -13.298 -6.282 1.00 0.00 C ATOM 262 NE ARG A 13 4.187 -14.290 -7.340 1.00 0.00 N ATOM 263 CZ ARG A 13 3.233 -15.217 -7.331 1.00 0.00 C ATOM 264 NH1 ARG A 13 2.373 -15.286 -6.323 1.00 0.00 N ATOM 265 NH2 ARG A 13 3.138 -16.080 -8.333 1.00 0.00 N ATOM 0 H ARG A 13 6.437 -14.124 -2.218 1.00 0.00 H new ATOM 0 HA ARG A 13 7.611 -13.183 -4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.991 -12.824 -3.214 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.379 -11.812 -4.591 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.937 -14.473 -5.407 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.418 -14.547 -4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.395 -12.915 -5.975 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.935 -12.453 -6.671 1.00 0.00 H new ATOM 0 HE ARG A 13 4.830 -14.270 -8.132 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.441 -14.626 -5.549 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.644 -15.999 -6.323 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.796 -16.033 -9.111 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.407 -16.791 -8.326 1.00 0.00 H new ATOM 279 N LEU A 14 6.929 -10.975 -2.309 1.00 0.00 N ATOM 280 CA LEU A 14 7.317 -9.678 -1.757 1.00 0.00 C ATOM 281 C LEU A 14 8.824 -9.606 -1.515 1.00 0.00 C ATOM 282 O LEU A 14 9.417 -8.528 -1.551 1.00 0.00 O ATOM 283 CB LEU A 14 6.565 -9.413 -0.450 1.00 0.00 C ATOM 284 CG LEU A 14 6.033 -7.987 -0.287 1.00 0.00 C ATOM 285 CD1 LEU A 14 4.555 -7.924 -0.639 1.00 0.00 C ATOM 286 CD2 LEU A 14 6.266 -7.488 1.132 1.00 0.00 C ATOM 0 H LEU A 14 6.126 -11.404 -1.848 1.00 0.00 H new ATOM 0 HA LEU A 14 7.053 -8.912 -2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.727 -10.107 -0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.229 -9.634 0.385 1.00 0.00 H new ATOM 0 HG LEU A 14 6.577 -7.338 -0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.195 -6.902 -0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.414 -8.237 -1.673 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.995 -8.587 0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.881 -6.473 1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.750 -8.140 1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.334 -7.493 1.349 1.00 0.00 H new ATOM 298 N LEU A 15 9.439 -10.760 -1.271 1.00 0.00 N ATOM 299 CA LEU A 15 10.876 -10.825 -1.026 1.00 0.00 C ATOM 300 C LEU A 15 11.648 -11.021 -2.328 1.00 0.00 C ATOM 301 O LEU A 15 12.811 -10.636 -2.433 1.00 0.00 O ATOM 302 CB LEU A 15 11.198 -11.961 -0.054 1.00 0.00 C ATOM 303 CG LEU A 15 10.299 -12.032 1.181 1.00 0.00 C ATOM 304 CD1 LEU A 15 10.106 -13.476 1.614 1.00 0.00 C ATOM 305 CD2 LEU A 15 10.889 -11.208 2.315 1.00 0.00 C ATOM 0 H LEU A 15 8.965 -11.662 -1.238 1.00 0.00 H new ATOM 0 HA LEU A 15 11.184 -9.877 -0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.128 -12.908 -0.590 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.232 -11.856 0.274 1.00 0.00 H new ATOM 0 HG LEU A 15 9.324 -11.616 0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.464 -13.509 2.494 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.642 -14.040 0.805 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.074 -13.916 1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.237 -11.269 3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.875 -11.595 2.571 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.978 -10.168 2.001 1.00 0.00 H new ATOM 317 N GLN A 16 10.995 -11.627 -3.314 1.00 0.00 N ATOM 318 CA GLN A 16 11.625 -11.877 -4.607 1.00 0.00 C ATOM 319 C GLN A 16 11.657 -10.614 -5.465 1.00 0.00 C ATOM 320 O GLN A 16 12.395 -10.542 -6.448 1.00 0.00 O ATOM 321 CB GLN A 16 10.886 -12.989 -5.353 1.00 0.00 C ATOM 322 CG GLN A 16 11.444 -14.377 -5.086 1.00 0.00 C ATOM 323 CD GLN A 16 10.570 -15.476 -5.658 1.00 0.00 C ATOM 324 OE1 GLN A 16 9.346 -15.443 -5.527 1.00 0.00 O ATOM 325 NE2 GLN A 16 11.195 -16.457 -6.297 1.00 0.00 N ATOM 0 H GLN A 16 10.031 -11.954 -3.244 1.00 0.00 H new ATOM 0 HA GLN A 16 12.652 -12.189 -4.419 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.834 -12.969 -5.068 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.931 -12.789 -6.423 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.443 -14.452 -5.515 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.547 -14.522 -4.011 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.211 -16.444 -6.382 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.659 -17.224 -6.703 1.00 0.00 H new ATOM 334 N GLU A 17 10.855 -9.620 -5.093 1.00 0.00 N ATOM 335 CA GLU A 17 10.801 -8.367 -5.838 1.00 0.00 C ATOM 336 C GLU A 17 11.857 -7.381 -5.339 1.00 0.00 C ATOM 337 O GLU A 17 12.130 -6.371 -5.989 1.00 0.00 O ATOM 338 CB GLU A 17 9.410 -7.741 -5.723 1.00 0.00 C ATOM 339 CG GLU A 17 8.312 -8.579 -6.356 1.00 0.00 C ATOM 340 CD GLU A 17 8.222 -8.386 -7.856 1.00 0.00 C ATOM 341 OE1 GLU A 17 8.609 -7.300 -8.339 1.00 0.00 O ATOM 342 OE2 GLU A 17 7.765 -9.319 -8.549 1.00 0.00 O ATOM 0 H GLU A 17 10.236 -9.658 -4.283 1.00 0.00 H new ATOM 0 HA GLU A 17 11.009 -8.591 -6.884 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.176 -7.587 -4.670 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.423 -6.758 -6.194 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.493 -9.632 -6.139 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.355 -8.320 -5.902 1.00 0.00 H new ATOM 349 N ARG A 18 12.446 -7.675 -4.182 1.00 0.00 N ATOM 350 CA ARG A 18 13.469 -6.812 -3.599 1.00 0.00 C ATOM 351 C ARG A 18 14.537 -6.444 -4.627 1.00 0.00 C ATOM 352 O ARG A 18 15.082 -5.340 -4.604 1.00 0.00 O ATOM 353 CB ARG A 18 14.116 -7.503 -2.395 1.00 0.00 C ATOM 354 CG ARG A 18 15.030 -8.660 -2.768 1.00 0.00 C ATOM 355 CD ARG A 18 15.649 -9.301 -1.537 1.00 0.00 C ATOM 356 NE ARG A 18 16.805 -10.129 -1.874 1.00 0.00 N ATOM 357 CZ ARG A 18 17.404 -10.949 -1.014 1.00 0.00 C ATOM 358 NH1 ARG A 18 16.961 -11.054 0.233 1.00 0.00 N ATOM 359 NH2 ARG A 18 18.449 -11.668 -1.403 1.00 0.00 N ATOM 0 H ARG A 18 12.232 -8.505 -3.630 1.00 0.00 H new ATOM 0 HA ARG A 18 12.986 -5.892 -3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 18 14.689 -6.767 -1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.331 -7.871 -1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.464 -9.408 -3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.819 -8.303 -3.429 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.952 -8.523 -0.837 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.901 -9.911 -1.031 1.00 0.00 H new ATOM 0 HE ARG A 18 17.174 -10.075 -2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 18 16.157 -10.504 0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 18 17.424 -11.684 0.887 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.792 -11.592 -2.360 1.00 0.00 H new ATOM 0 HH22 ARG A 18 18.909 -12.297 -0.745 1.00 0.00 H new ATOM 556 N ASN A 32 4.986 10.817 -0.090 1.00 0.00 N ATOM 557 CA ASN A 32 4.563 11.788 -1.097 1.00 0.00 C ATOM 558 C ASN A 32 3.436 11.237 -1.967 1.00 0.00 C ATOM 559 O ASN A 32 2.289 11.673 -1.862 1.00 0.00 O ATOM 560 CB ASN A 32 5.748 12.186 -1.977 1.00 0.00 C ATOM 561 CG ASN A 32 6.506 13.377 -1.422 1.00 0.00 C ATOM 562 OD1 ASN A 32 6.166 14.526 -1.699 1.00 0.00 O ATOM 563 ND2 ASN A 32 7.540 13.104 -0.635 1.00 0.00 N ATOM 0 HA ASN A 32 4.188 12.667 -0.573 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.427 11.339 -2.072 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.390 12.422 -2.979 1.00 0.00 H new ATOM 0 HD21 ASN A 32 8.089 13.864 -0.233 1.00 0.00 H new ATOM 0 HD22 ASN A 32 7.785 12.135 -0.433 1.00 0.00 H new ATOM 570 N GLN A 33 3.766 10.279 -2.826 1.00 0.00 N ATOM 571 CA GLN A 33 2.775 9.676 -3.710 1.00 0.00 C ATOM 572 C GLN A 33 1.699 8.951 -2.909 1.00 0.00 C ATOM 573 O GLN A 33 0.565 8.803 -3.364 1.00 0.00 O ATOM 574 CB GLN A 33 3.441 8.705 -4.685 1.00 0.00 C ATOM 575 CG GLN A 33 4.772 9.198 -5.229 1.00 0.00 C ATOM 576 CD GLN A 33 4.964 8.860 -6.694 1.00 0.00 C ATOM 577 OE1 GLN A 33 4.052 9.023 -7.506 1.00 0.00 O ATOM 578 NE2 GLN A 33 6.154 8.385 -7.041 1.00 0.00 N ATOM 0 H GLN A 33 4.709 9.904 -2.929 1.00 0.00 H new ATOM 0 HA GLN A 33 2.304 10.478 -4.278 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.596 7.750 -4.183 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.764 8.521 -5.519 1.00 0.00 H new ATOM 0 HG2 GLN A 33 4.836 10.278 -5.098 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.583 8.758 -4.649 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.881 8.266 -6.336 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.341 8.139 -8.013 1.00 0.00 H new ATOM 587 N ALA A 34 2.064 8.500 -1.712 1.00 0.00 N ATOM 588 CA ALA A 34 1.135 7.793 -0.844 1.00 0.00 C ATOM 589 C ALA A 34 -0.062 8.669 -0.512 1.00 0.00 C ATOM 590 O ALA A 34 -1.179 8.187 -0.391 1.00 0.00 O ATOM 591 CB ALA A 34 1.836 7.344 0.430 1.00 0.00 C ATOM 0 H ALA A 34 3.000 8.613 -1.323 1.00 0.00 H new ATOM 0 HA ALA A 34 0.776 6.910 -1.372 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.127 6.817 1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.661 6.678 0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.223 8.215 0.959 1.00 0.00 H new ATOM 597 N LEU A 35 0.176 9.965 -0.378 1.00 0.00 N ATOM 598 CA LEU A 35 -0.900 10.900 -0.077 1.00 0.00 C ATOM 599 C LEU A 35 -1.447 11.514 -1.360 1.00 0.00 C ATOM 600 O LEU A 35 -2.586 11.972 -1.407 1.00 0.00 O ATOM 601 CB LEU A 35 -0.414 12.008 0.859 1.00 0.00 C ATOM 602 CG LEU A 35 0.647 11.585 1.877 1.00 0.00 C ATOM 603 CD1 LEU A 35 1.912 12.411 1.701 1.00 0.00 C ATOM 604 CD2 LEU A 35 0.112 11.720 3.296 1.00 0.00 C ATOM 0 H LEU A 35 1.098 10.392 -0.472 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.696 10.346 0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.011 12.821 0.255 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.273 12.408 1.398 1.00 0.00 H new ATOM 0 HG LEU A 35 0.893 10.537 1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.656 12.097 2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.307 12.263 0.696 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.681 13.466 1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.881 11.415 4.005 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.163 12.758 3.484 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.765 11.084 3.416 1.00 0.00 H new ATOM 616 N LEU A 36 -0.620 11.537 -2.396 1.00 0.00 N ATOM 617 CA LEU A 36 -1.018 12.113 -3.669 1.00 0.00 C ATOM 618 C LEU A 36 -2.217 11.382 -4.275 1.00 0.00 C ATOM 619 O LEU A 36 -3.142 12.014 -4.780 1.00 0.00 O ATOM 620 CB LEU A 36 0.159 12.100 -4.648 1.00 0.00 C ATOM 621 CG LEU A 36 0.690 13.484 -5.036 1.00 0.00 C ATOM 622 CD1 LEU A 36 2.124 13.660 -4.561 1.00 0.00 C ATOM 623 CD2 LEU A 36 0.598 13.690 -6.541 1.00 0.00 C ATOM 0 H LEU A 36 0.329 11.164 -2.378 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.320 13.144 -3.483 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.973 11.525 -4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.147 11.577 -5.554 1.00 0.00 H new ATOM 0 HG LEU A 36 0.071 14.237 -4.547 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.483 14.649 -4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.163 13.559 -3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.755 12.899 -5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.980 14.678 -6.797 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.191 12.929 -7.049 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.442 13.610 -6.856 1.00 0.00 H new ATOM 635 N ARG A 37 -2.190 10.053 -4.250 1.00 0.00 N ATOM 636 CA ARG A 37 -3.280 9.272 -4.830 1.00 0.00 C ATOM 637 C ARG A 37 -4.180 8.612 -3.789 1.00 0.00 C ATOM 638 O ARG A 37 -5.349 8.344 -4.070 1.00 0.00 O ATOM 639 CB ARG A 37 -2.725 8.213 -5.782 1.00 0.00 C ATOM 640 CG ARG A 37 -1.654 7.334 -5.159 1.00 0.00 C ATOM 641 CD ARG A 37 -1.692 5.923 -5.726 1.00 0.00 C ATOM 642 NE ARG A 37 -0.413 5.235 -5.567 1.00 0.00 N ATOM 643 CZ ARG A 37 -0.083 4.124 -6.221 1.00 0.00 C ATOM 644 NH1 ARG A 37 -0.934 3.572 -7.078 1.00 0.00 N ATOM 645 NH2 ARG A 37 1.101 3.562 -6.018 1.00 0.00 N ATOM 0 H ARG A 37 -1.437 9.500 -3.841 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.903 9.980 -5.377 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.544 7.583 -6.128 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.311 8.708 -6.660 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.672 7.773 -5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.795 7.297 -4.079 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.475 5.353 -5.227 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.953 5.964 -6.784 1.00 0.00 H new ATOM 0 HE ARG A 37 0.267 5.629 -4.917 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.846 4.000 -7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.676 2.720 -7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.759 3.981 -5.361 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.354 2.710 -6.519 1.00 0.00 H new ATOM 659 N ILE A 38 -3.656 8.329 -2.602 1.00 0.00 N ATOM 660 CA ILE A 38 -4.470 7.680 -1.579 1.00 0.00 C ATOM 661 C ILE A 38 -5.432 8.654 -0.917 1.00 0.00 C ATOM 662 O ILE A 38 -6.556 8.288 -0.572 1.00 0.00 O ATOM 663 CB ILE A 38 -3.611 6.993 -0.505 1.00 0.00 C ATOM 664 CG1 ILE A 38 -2.545 6.123 -1.172 1.00 0.00 C ATOM 665 CG2 ILE A 38 -4.484 6.156 0.419 1.00 0.00 C ATOM 666 CD1 ILE A 38 -1.582 5.485 -0.195 1.00 0.00 C ATOM 0 H ILE A 38 -2.695 8.532 -2.327 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.049 6.916 -2.097 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.116 7.757 0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.037 5.339 -1.748 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.981 6.732 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.860 5.677 1.173 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.216 6.798 0.908 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.002 5.393 -0.162 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.855 4.883 -0.741 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.062 6.263 0.364 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.134 4.848 0.497 1.00 0.00 H new ATOM 678 N LEU A 39 -4.998 9.893 -0.734 1.00 0.00 N ATOM 679 CA LEU A 39 -5.845 10.895 -0.108 1.00 0.00 C ATOM 680 C LEU A 39 -6.846 11.475 -1.106 1.00 0.00 C ATOM 681 O LEU A 39 -7.969 11.817 -0.738 1.00 0.00 O ATOM 682 CB LEU A 39 -4.999 12.020 0.495 1.00 0.00 C ATOM 683 CG LEU A 39 -4.546 11.794 1.940 1.00 0.00 C ATOM 684 CD1 LEU A 39 -3.550 10.647 2.020 1.00 0.00 C ATOM 685 CD2 LEU A 39 -3.939 13.068 2.510 1.00 0.00 C ATOM 0 H LEU A 39 -4.073 10.225 -1.007 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.400 10.403 0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.116 12.162 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.572 12.946 0.452 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.419 11.528 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.242 10.504 3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.017 9.734 1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.677 10.880 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.622 12.892 3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.078 13.361 1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.682 13.865 2.491 1.00 0.00 H new ATOM 697 N LYS A 40 -6.438 11.596 -2.369 1.00 0.00 N ATOM 698 CA LYS A 40 -7.317 12.147 -3.394 1.00 0.00 C ATOM 699 C LYS A 40 -7.977 11.060 -4.236 1.00 0.00 C ATOM 700 O LYS A 40 -8.907 11.337 -4.995 1.00 0.00 O ATOM 701 CB LYS A 40 -6.538 13.097 -4.297 1.00 0.00 C ATOM 702 CG LYS A 40 -5.922 14.263 -3.548 1.00 0.00 C ATOM 703 CD LYS A 40 -4.465 13.999 -3.207 1.00 0.00 C ATOM 704 CE LYS A 40 -3.540 14.611 -4.244 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.393 16.081 -4.062 1.00 0.00 N ATOM 0 H LYS A 40 -5.514 11.322 -2.702 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.109 12.691 -2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.749 12.541 -4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.204 13.481 -5.070 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.997 15.166 -4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.484 14.446 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.238 14.412 -2.224 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.291 12.925 -3.149 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.560 14.138 -4.180 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.928 14.406 -5.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.004 16.501 -4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.323 16.501 -3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.749 16.270 -3.267 1.00 0.00 H new ATOM 719 N GLU A 41 -7.476 9.834 -4.135 1.00 0.00 N ATOM 720 CA GLU A 41 -8.015 8.738 -4.933 1.00 0.00 C ATOM 721 C GLU A 41 -8.113 7.444 -4.131 1.00 0.00 C ATOM 722 O GLU A 41 -7.553 6.417 -4.516 1.00 0.00 O ATOM 723 CB GLU A 41 -7.139 8.531 -6.169 1.00 0.00 C ATOM 724 CG GLU A 41 -6.290 9.741 -6.514 1.00 0.00 C ATOM 725 CD GLU A 41 -5.274 9.455 -7.602 1.00 0.00 C ATOM 726 OE1 GLU A 41 -4.882 8.278 -7.754 1.00 0.00 O ATOM 727 OE2 GLU A 41 -4.870 10.406 -8.303 1.00 0.00 O ATOM 0 H GLU A 41 -6.707 9.575 -3.517 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.027 9.006 -5.238 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.487 7.674 -6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.775 8.288 -7.020 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.940 10.555 -6.835 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.770 10.082 -5.618 1.00 0.00 H new ATOM 734 N THR A 42 -8.834 7.500 -3.020 1.00 0.00 N ATOM 735 CA THR A 42 -9.015 6.336 -2.163 1.00 0.00 C ATOM 736 C THR A 42 -9.795 6.715 -0.912 1.00 0.00 C ATOM 737 O THR A 42 -10.971 6.378 -0.766 1.00 0.00 O ATOM 738 CB THR A 42 -7.652 5.754 -1.775 1.00 0.00 C ATOM 739 OG1 THR A 42 -7.278 4.711 -2.658 1.00 0.00 O ATOM 740 CG2 THR A 42 -7.596 5.203 -0.364 1.00 0.00 C ATOM 0 H THR A 42 -9.305 8.342 -2.690 1.00 0.00 H new ATOM 0 HA THR A 42 -9.580 5.583 -2.712 1.00 0.00 H new ATOM 0 HB THR A 42 -6.963 6.596 -1.839 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.354 5.023 -3.584 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.599 4.810 -0.166 1.00 0.00 H new ATOM 0 HG22 THR A 42 -7.820 5.999 0.346 1.00 0.00 H new ATOM 0 HG23 THR A 42 -8.329 4.404 -0.256 1.00 0.00 H new ATOM 748 N GLU A 43 -9.117 7.409 -0.010 1.00 0.00 N ATOM 749 CA GLU A 43 -9.715 7.836 1.239 1.00 0.00 C ATOM 750 C GLU A 43 -10.923 8.713 0.980 1.00 0.00 C ATOM 751 O GLU A 43 -11.954 8.588 1.639 1.00 0.00 O ATOM 752 CB GLU A 43 -8.700 8.620 2.063 1.00 0.00 C ATOM 753 CG GLU A 43 -8.655 10.093 1.690 1.00 0.00 C ATOM 754 CD GLU A 43 -7.759 10.907 2.603 1.00 0.00 C ATOM 755 OE1 GLU A 43 -7.067 10.305 3.450 1.00 0.00 O ATOM 756 OE2 GLU A 43 -7.749 12.149 2.470 1.00 0.00 O ATOM 0 H GLU A 43 -8.143 7.689 -0.125 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.028 6.947 1.787 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.945 8.524 3.121 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.711 8.184 1.924 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.304 10.192 0.663 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.665 10.502 1.722 1.00 0.00 H new ATOM 763 N PHE A 44 -10.773 9.619 0.015 1.00 0.00 N ATOM 764 CA PHE A 44 -11.840 10.537 -0.329 1.00 0.00 C ATOM 765 C PHE A 44 -13.143 9.782 -0.512 1.00 0.00 C ATOM 766 O PHE A 44 -14.231 10.333 -0.351 1.00 0.00 O ATOM 767 CB PHE A 44 -11.493 11.319 -1.598 1.00 0.00 C ATOM 768 CG PHE A 44 -11.218 12.775 -1.348 1.00 0.00 C ATOM 769 CD1 PHE A 44 -10.405 13.170 -0.298 1.00 0.00 C ATOM 770 CD2 PHE A 44 -11.773 13.748 -2.164 1.00 0.00 C ATOM 771 CE1 PHE A 44 -10.150 14.509 -0.067 1.00 0.00 C ATOM 772 CE2 PHE A 44 -11.523 15.088 -1.936 1.00 0.00 C ATOM 773 CZ PHE A 44 -10.710 15.468 -0.887 1.00 0.00 C ATOM 0 H PHE A 44 -9.923 9.731 -0.537 1.00 0.00 H new ATOM 0 HA PHE A 44 -11.959 11.248 0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -10.618 10.867 -2.066 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -12.316 11.229 -2.307 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -9.966 12.424 0.347 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -12.408 13.456 -2.987 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.513 14.804 0.754 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -11.963 15.837 -2.578 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.512 16.515 -0.708 1.00 0.00 H new ATOM 783 N LYS A 45 -13.011 8.512 -0.858 1.00 0.00 N ATOM 784 CA LYS A 45 -14.148 7.654 -1.080 1.00 0.00 C ATOM 785 C LYS A 45 -14.698 7.093 0.231 1.00 0.00 C ATOM 786 O LYS A 45 -15.897 7.173 0.497 1.00 0.00 O ATOM 787 CB LYS A 45 -13.726 6.504 -1.991 1.00 0.00 C ATOM 788 CG LYS A 45 -12.864 6.926 -3.175 1.00 0.00 C ATOM 789 CD LYS A 45 -13.468 8.093 -3.943 1.00 0.00 C ATOM 790 CE LYS A 45 -12.393 9.061 -4.408 1.00 0.00 C ATOM 791 NZ LYS A 45 -12.728 9.673 -5.724 1.00 0.00 N ATOM 0 H LYS A 45 -12.110 8.053 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.939 8.243 -1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -13.177 5.770 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -14.620 6.006 -2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.872 7.203 -2.819 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.736 6.079 -3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.020 7.718 -4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.183 8.617 -3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.266 9.847 -3.664 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.440 8.537 -4.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.970 10.327 -6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -12.824 8.925 -6.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.624 10.195 -5.646 1.00 0.00 H new ATOM 805 N LYS A 46 -13.815 6.503 1.034 1.00 0.00 N ATOM 806 CA LYS A 46 -14.213 5.899 2.303 1.00 0.00 C ATOM 807 C LYS A 46 -14.462 6.941 3.392 1.00 0.00 C ATOM 808 O LYS A 46 -15.103 6.643 4.400 1.00 0.00 O ATOM 809 CB LYS A 46 -13.141 4.911 2.771 1.00 0.00 C ATOM 810 CG LYS A 46 -11.746 5.510 2.834 1.00 0.00 C ATOM 811 CD LYS A 46 -10.902 4.843 3.909 1.00 0.00 C ATOM 812 CE LYS A 46 -10.057 3.717 3.334 1.00 0.00 C ATOM 813 NZ LYS A 46 -9.093 3.181 4.334 1.00 0.00 N ATOM 0 H LYS A 46 -12.819 6.430 0.828 1.00 0.00 H new ATOM 0 HA LYS A 46 -15.153 5.376 2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -13.411 4.536 3.758 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -13.129 4.055 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.257 5.400 1.866 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.816 6.579 3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.253 5.584 4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -11.551 4.449 4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.708 2.913 2.990 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.512 4.080 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.536 2.415 3.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.455 3.942 4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.614 2.811 5.155 1.00 0.00 H new ATOM 827 N ILE A 47 -13.957 8.155 3.202 1.00 0.00 N ATOM 828 CA ILE A 47 -14.141 9.207 4.197 1.00 0.00 C ATOM 829 C ILE A 47 -15.620 9.506 4.419 1.00 0.00 C ATOM 830 O ILE A 47 -16.075 9.615 5.557 1.00 0.00 O ATOM 831 CB ILE A 47 -13.412 10.508 3.805 1.00 0.00 C ATOM 832 CG1 ILE A 47 -13.909 11.019 2.452 1.00 0.00 C ATOM 833 CG2 ILE A 47 -11.906 10.288 3.776 1.00 0.00 C ATOM 834 CD1 ILE A 47 -15.064 11.991 2.559 1.00 0.00 C ATOM 0 H ILE A 47 -13.423 8.434 2.379 1.00 0.00 H new ATOM 0 HA ILE A 47 -13.706 8.833 5.124 1.00 0.00 H new ATOM 0 HB ILE A 47 -13.634 11.265 4.557 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.084 11.504 1.931 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.215 10.169 1.842 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -11.408 11.217 3.497 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -11.565 9.975 4.763 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -11.665 9.514 3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.364 12.311 1.561 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -15.905 11.504 3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -14.756 12.859 3.141 1.00 0.00 H new ATOM 846 N LYS A 48 -16.368 9.638 3.328 1.00 0.00 N ATOM 847 CA LYS A 48 -17.795 9.923 3.414 1.00 0.00 C ATOM 848 C LYS A 48 -18.545 8.778 4.089 1.00 0.00 C ATOM 849 O LYS A 48 -19.674 8.949 4.549 1.00 0.00 O ATOM 850 CB LYS A 48 -18.372 10.174 2.018 1.00 0.00 C ATOM 851 CG LYS A 48 -17.965 9.128 0.993 1.00 0.00 C ATOM 852 CD LYS A 48 -18.781 9.255 -0.284 1.00 0.00 C ATOM 853 CE LYS A 48 -19.094 7.895 -0.887 1.00 0.00 C ATOM 854 NZ LYS A 48 -20.560 7.674 -1.027 1.00 0.00 N ATOM 0 H LYS A 48 -16.010 9.552 2.377 1.00 0.00 H new ATOM 0 HA LYS A 48 -17.922 10.820 4.020 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.460 10.202 2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.048 11.155 1.671 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.905 9.236 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -18.099 8.132 1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -19.711 9.782 -0.071 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.232 9.857 -1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -18.620 7.814 -1.865 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -18.667 7.113 -0.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -20.732 6.736 -1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -21.010 7.726 -0.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -20.964 8.405 -1.646 1.00 0.00 H new ATOM 868 N VAL A 49 -17.910 7.611 4.149 1.00 0.00 N ATOM 869 CA VAL A 49 -18.517 6.442 4.772 1.00 0.00 C ATOM 870 C VAL A 49 -18.100 6.324 6.234 1.00 0.00 C ATOM 871 O VAL A 49 -18.893 5.928 7.088 1.00 0.00 O ATOM 872 CB VAL A 49 -18.127 5.149 4.032 1.00 0.00 C ATOM 873 CG1 VAL A 49 -18.898 3.961 4.586 1.00 0.00 C ATOM 874 CG2 VAL A 49 -18.363 5.297 2.538 1.00 0.00 C ATOM 0 H VAL A 49 -16.975 7.451 3.773 1.00 0.00 H new ATOM 0 HA VAL A 49 -19.597 6.573 4.714 1.00 0.00 H new ATOM 0 HB VAL A 49 -17.064 4.968 4.192 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -18.608 3.057 4.050 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -18.672 3.843 5.646 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -19.967 4.130 4.460 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -18.082 4.373 2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -19.417 5.504 2.355 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -17.759 6.119 2.154 1.00 0.00 H new ATOM 884 N LEU A 50 -16.848 6.671 6.514 1.00 0.00 N ATOM 885 CA LEU A 50 -16.320 6.606 7.872 1.00 0.00 C ATOM 886 C LEU A 50 -16.749 7.825 8.683 1.00 0.00 C ATOM 887 O LEU A 50 -16.908 7.749 9.901 1.00 0.00 O ATOM 888 CB LEU A 50 -14.794 6.507 7.843 1.00 0.00 C ATOM 889 CG LEU A 50 -14.238 5.352 7.009 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.828 5.667 6.535 1.00 0.00 C ATOM 891 CD2 LEU A 50 -14.258 4.059 7.810 1.00 0.00 C ATOM 0 H LEU A 50 -16.179 7.000 5.818 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.726 5.715 8.351 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.391 7.443 7.455 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.432 6.404 8.866 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.873 5.222 6.132 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -12.448 4.834 5.943 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -12.843 6.569 5.924 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.181 5.824 7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -13.859 3.248 7.201 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -13.647 4.176 8.705 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.283 3.826 8.099 1.00 0.00 H new ATOM 903 N GLY A 51 -16.935 8.949 7.998 1.00 0.00 N ATOM 904 CA GLY A 51 -17.344 10.168 8.671 1.00 0.00 C ATOM 905 C GLY A 51 -18.839 10.399 8.585 1.00 0.00 C ATOM 906 O GLY A 51 -19.300 11.541 8.596 1.00 0.00 O ATOM 0 H GLY A 51 -16.810 9.037 6.990 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -17.046 10.120 9.718 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -16.822 11.017 8.230 1.00 0.00 H new ATOM 910 N SER A 52 -19.599 9.312 8.498 1.00 0.00 N ATOM 911 CA SER A 52 -21.051 9.400 8.409 1.00 0.00 C ATOM 912 C SER A 52 -21.648 9.923 9.711 1.00 0.00 C ATOM 913 O SER A 52 -22.651 10.638 9.703 1.00 0.00 O ATOM 914 CB SER A 52 -21.646 8.030 8.077 1.00 0.00 C ATOM 915 OG SER A 52 -21.802 7.867 6.677 1.00 0.00 O ATOM 0 H SER A 52 -19.233 8.360 8.487 1.00 0.00 H new ATOM 0 HA SER A 52 -21.298 10.100 7.611 1.00 0.00 H new ATOM 0 HB2 SER A 52 -20.999 7.245 8.468 1.00 0.00 H new ATOM 0 HB3 SER A 52 -22.613 7.921 8.569 1.00 0.00 H new ATOM 0 HG SER A 52 -21.048 8.287 6.213 1.00 0.00 H new