USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 454 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 9 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.293) USER MOD Single : A 10 MET CE :methyl -105:sc= -0.204 (180deg=-1.57) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -10.4! C(o=-10!,f=-22!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0802 K(o=-0.08,f=-1.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS :FLIP no HD1:sc= -0.0176 F(o=-0.88,f=-0.018) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -1.24 K(o=-1.2,f=-16!) USER MOD Single : A 51 SER OG : rot 38:sc= 0.0042 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 111:sc= 1.77 USER MOD Single : A 57 ASN : amide:sc= -0.232 K(o=-0.23,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 5.942 5.592 3.627 1.00 0.00 N ATOM 67 CA LEU A 8 4.588 5.526 3.089 1.00 0.00 C ATOM 68 C LEU A 8 3.791 4.409 3.755 1.00 0.00 C ATOM 69 O LEU A 8 4.341 3.368 4.114 1.00 0.00 O ATOM 70 CB LEU A 8 4.628 5.307 1.576 1.00 0.00 C ATOM 71 CG LEU A 8 3.450 4.538 0.977 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.175 5.364 1.063 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.742 4.154 -0.466 1.00 0.00 C ATOM 0 HA LEU A 8 4.094 6.475 3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.685 6.281 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.546 4.774 1.331 1.00 0.00 H new ATOM 0 HG LEU A 8 3.307 3.624 1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.347 4.801 0.632 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.957 5.589 2.107 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.307 6.295 0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.893 3.607 -0.876 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.912 5.055 -1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.631 3.524 -0.502 1.00 0.00 H new ATOM 85 N LYS A 9 2.491 4.631 3.916 1.00 0.00 N ATOM 86 CA LYS A 9 1.616 3.643 4.535 1.00 0.00 C ATOM 87 C LYS A 9 0.370 3.411 3.687 1.00 0.00 C ATOM 88 O LYS A 9 -0.160 4.341 3.078 1.00 0.00 O ATOM 89 CB LYS A 9 1.212 4.097 5.940 1.00 0.00 C ATOM 90 CG LYS A 9 2.180 3.656 7.024 1.00 0.00 C ATOM 91 CD LYS A 9 1.473 3.448 8.352 1.00 0.00 C ATOM 92 CE LYS A 9 0.633 2.180 8.344 1.00 0.00 C ATOM 93 NZ LYS A 9 -0.247 2.090 9.542 1.00 0.00 N ATOM 0 H LYS A 9 2.020 5.488 3.626 1.00 0.00 H new ATOM 0 HA LYS A 9 2.165 2.704 4.607 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.136 5.184 5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.221 3.705 6.168 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.668 2.730 6.722 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.963 4.406 7.141 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.210 3.392 9.153 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.836 4.306 8.564 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.022 2.155 7.442 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.289 1.310 8.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.580 1.111 9.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.288 2.374 10.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.064 2.722 9.421 1.00 0.00 H new ATOM 107 N MET A 10 -0.094 2.166 3.652 1.00 0.00 N ATOM 108 CA MET A 10 -1.280 1.814 2.879 1.00 0.00 C ATOM 109 C MET A 10 -2.110 0.762 3.607 1.00 0.00 C ATOM 110 O MET A 10 -1.603 0.049 4.472 1.00 0.00 O ATOM 111 CB MET A 10 -0.879 1.298 1.496 1.00 0.00 C ATOM 112 CG MET A 10 -0.275 2.367 0.600 1.00 0.00 C ATOM 113 SD MET A 10 -0.252 1.886 -1.137 1.00 0.00 S ATOM 114 CE MET A 10 -1.609 2.865 -1.777 1.00 0.00 C ATOM 0 H MET A 10 0.333 1.384 4.149 1.00 0.00 H new ATOM 0 HA MET A 10 -1.887 2.712 2.761 1.00 0.00 H new ATOM 0 HB2 MET A 10 -0.161 0.486 1.614 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.757 0.878 1.005 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.843 3.291 0.710 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.743 2.578 0.928 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.471 2.221 -1.952 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.873 3.637 -1.054 1.00 0.00 H new ATOM 0 HE3 MET A 10 -1.309 3.333 -2.714 1.00 0.00 H new ATOM 124 N GLN A 11 -3.387 0.671 3.250 1.00 0.00 N ATOM 125 CA GLN A 11 -4.286 -0.295 3.871 1.00 0.00 C ATOM 126 C GLN A 11 -4.617 -1.429 2.906 1.00 0.00 C ATOM 127 O GLN A 11 -4.326 -1.348 1.713 1.00 0.00 O ATOM 128 CB GLN A 11 -5.573 0.395 4.326 1.00 0.00 C ATOM 129 CG GLN A 11 -6.332 1.075 3.198 1.00 0.00 C ATOM 130 CD GLN A 11 -7.478 1.932 3.698 1.00 0.00 C ATOM 131 OE1 GLN A 11 -7.543 3.128 3.414 1.00 0.00 O ATOM 132 NE2 GLN A 11 -8.389 1.323 4.448 1.00 0.00 N ATOM 0 H GLN A 11 -3.822 1.254 2.535 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.781 -0.718 4.740 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.223 -0.342 4.797 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.328 1.137 5.086 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.643 1.695 2.624 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.720 0.317 2.518 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.295 0.329 4.658 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.183 1.849 4.814 1.00 0.00 H new ATOM 141 N VAL A 12 -5.228 -2.486 3.431 1.00 0.00 N ATOM 142 CA VAL A 12 -5.599 -3.637 2.617 1.00 0.00 C ATOM 143 C VAL A 12 -7.063 -3.564 2.197 1.00 0.00 C ATOM 144 O VAL A 12 -7.963 -3.581 3.038 1.00 0.00 O ATOM 145 CB VAL A 12 -5.358 -4.959 3.370 1.00 0.00 C ATOM 146 CG1 VAL A 12 -5.753 -6.146 2.504 1.00 0.00 C ATOM 147 CG2 VAL A 12 -3.904 -5.066 3.805 1.00 0.00 C ATOM 0 H VAL A 12 -5.477 -2.569 4.417 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.967 -3.613 1.729 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.982 -4.968 4.263 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.576 -7.071 3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.810 -6.073 2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.157 -6.145 1.592 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.751 -6.006 4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.258 -5.036 2.927 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.659 -4.233 4.464 1.00 0.00 H new ATOM 157 N LEU A 13 -7.295 -3.483 0.891 1.00 0.00 N ATOM 158 CA LEU A 13 -8.651 -3.408 0.358 1.00 0.00 C ATOM 159 C LEU A 13 -9.277 -4.795 0.265 1.00 0.00 C ATOM 160 O LEU A 13 -10.495 -4.945 0.358 1.00 0.00 O ATOM 161 CB LEU A 13 -8.642 -2.745 -1.020 1.00 0.00 C ATOM 162 CG LEU A 13 -9.901 -1.965 -1.398 1.00 0.00 C ATOM 163 CD1 LEU A 13 -10.164 -0.856 -0.391 1.00 0.00 C ATOM 164 CD2 LEU A 13 -9.773 -1.393 -2.803 1.00 0.00 C ATOM 0 H LEU A 13 -6.562 -3.468 0.182 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.251 -2.805 1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.790 -2.067 -1.069 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.478 -3.517 -1.771 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.748 -2.651 -1.382 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.064 -0.311 -0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -10.301 -1.289 0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.316 -0.171 -0.374 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.678 -0.841 -3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.915 -0.722 -2.846 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.634 -2.206 -3.516 1.00 0.00 H new ATOM 176 N TYR A 14 -8.435 -5.807 0.082 1.00 0.00 N ATOM 177 CA TYR A 14 -8.906 -7.183 -0.024 1.00 0.00 C ATOM 178 C TYR A 14 -7.907 -8.150 0.602 1.00 0.00 C ATOM 179 O TYR A 14 -6.700 -8.032 0.395 1.00 0.00 O ATOM 180 CB TYR A 14 -9.140 -7.552 -1.490 1.00 0.00 C ATOM 181 CG TYR A 14 -10.097 -6.623 -2.203 1.00 0.00 C ATOM 182 CD1 TYR A 14 -11.461 -6.664 -1.942 1.00 0.00 C ATOM 183 CD2 TYR A 14 -9.637 -5.704 -3.138 1.00 0.00 C ATOM 184 CE1 TYR A 14 -12.338 -5.818 -2.591 1.00 0.00 C ATOM 185 CE2 TYR A 14 -10.507 -4.852 -3.791 1.00 0.00 C ATOM 186 CZ TYR A 14 -11.857 -4.914 -3.515 1.00 0.00 C ATOM 187 OH TYR A 14 -12.728 -4.068 -4.163 1.00 0.00 O ATOM 0 H TYR A 14 -7.424 -5.700 0.004 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.848 -7.261 0.518 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.184 -7.548 -2.014 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.528 -8.569 -1.542 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -11.842 -7.370 -1.219 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.581 -5.655 -3.358 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -13.395 -5.864 -2.376 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.132 -4.142 -4.513 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.228 -3.494 -4.780 1.00 0.00 H new ATOM 197 N GLU A 15 -8.420 -9.108 1.368 1.00 0.00 N ATOM 198 CA GLU A 15 -7.573 -10.096 2.025 1.00 0.00 C ATOM 199 C GLU A 15 -6.858 -10.969 0.998 1.00 0.00 C ATOM 200 O GLU A 15 -7.465 -11.435 0.033 1.00 0.00 O ATOM 201 CB GLU A 15 -8.407 -10.972 2.963 1.00 0.00 C ATOM 202 CG GLU A 15 -7.795 -12.339 3.223 1.00 0.00 C ATOM 203 CD GLU A 15 -8.541 -13.118 4.289 1.00 0.00 C ATOM 204 OE1 GLU A 15 -9.235 -12.484 5.112 1.00 0.00 O ATOM 205 OE2 GLU A 15 -8.430 -14.362 4.300 1.00 0.00 O ATOM 0 H GLU A 15 -9.418 -9.221 1.549 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.822 -9.563 2.609 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.534 -10.453 3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.401 -11.103 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.789 -12.913 2.296 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.756 -12.216 3.528 1.00 0.00 H new ATOM 212 N PHE A 16 -5.564 -11.184 1.211 1.00 0.00 N ATOM 213 CA PHE A 16 -4.765 -11.999 0.304 1.00 0.00 C ATOM 214 C PHE A 16 -4.045 -13.111 1.062 1.00 0.00 C ATOM 215 O PHE A 16 -3.734 -12.969 2.244 1.00 0.00 O ATOM 216 CB PHE A 16 -3.747 -11.129 -0.435 1.00 0.00 C ATOM 217 CG PHE A 16 -2.748 -11.919 -1.232 1.00 0.00 C ATOM 218 CD1 PHE A 16 -1.562 -12.343 -0.655 1.00 0.00 C ATOM 219 CD2 PHE A 16 -2.996 -12.236 -2.557 1.00 0.00 C ATOM 220 CE1 PHE A 16 -0.641 -13.071 -1.386 1.00 0.00 C ATOM 221 CE2 PHE A 16 -2.079 -12.964 -3.293 1.00 0.00 C ATOM 222 CZ PHE A 16 -0.900 -13.380 -2.706 1.00 0.00 C ATOM 0 H PHE A 16 -5.046 -10.805 2.004 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.438 -12.455 -0.422 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.278 -10.451 -1.103 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.215 -10.512 0.289 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.354 -12.102 0.377 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.916 -11.911 -3.021 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.279 -13.397 -0.925 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.284 -13.207 -4.325 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.181 -13.947 -3.279 1.00 0.00 H new ATOM 232 N GLU A 17 -3.786 -14.218 0.372 1.00 0.00 N ATOM 233 CA GLU A 17 -3.104 -15.354 0.981 1.00 0.00 C ATOM 234 C GLU A 17 -1.771 -15.623 0.289 1.00 0.00 C ATOM 235 O GLU A 17 -1.703 -15.713 -0.936 1.00 0.00 O ATOM 236 CB GLU A 17 -3.987 -16.602 0.915 1.00 0.00 C ATOM 237 CG GLU A 17 -3.531 -17.720 1.836 1.00 0.00 C ATOM 238 CD GLU A 17 -4.097 -19.070 1.440 1.00 0.00 C ATOM 239 OE1 GLU A 17 -3.837 -19.510 0.300 1.00 0.00 O ATOM 240 OE2 GLU A 17 -4.798 -19.686 2.269 1.00 0.00 O ATOM 0 H GLU A 17 -4.038 -14.352 -0.607 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.909 -15.111 2.025 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.010 -16.327 1.171 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.003 -16.971 -0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.442 -17.770 1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.832 -17.490 2.858 1.00 0.00 H new ATOM 247 N ALA A 18 -0.714 -15.750 1.084 1.00 0.00 N ATOM 248 CA ALA A 18 0.617 -16.010 0.549 1.00 0.00 C ATOM 249 C ALA A 18 0.852 -17.506 0.365 1.00 0.00 C ATOM 250 O ALA A 18 0.294 -18.326 1.094 1.00 0.00 O ATOM 251 CB ALA A 18 1.679 -15.416 1.463 1.00 0.00 C ATOM 0 H ALA A 18 -0.753 -15.677 2.101 1.00 0.00 H new ATOM 0 HA ALA A 18 0.688 -15.534 -0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.668 -15.618 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.531 -14.339 1.541 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.600 -15.865 2.453 1.00 0.00 H new ATOM 257 N ARG A 19 1.679 -17.854 -0.615 1.00 0.00 N ATOM 258 CA ARG A 19 1.986 -19.251 -0.896 1.00 0.00 C ATOM 259 C ARG A 19 3.487 -19.450 -1.089 1.00 0.00 C ATOM 260 O ARG A 19 3.916 -20.362 -1.795 1.00 0.00 O ATOM 261 CB ARG A 19 1.234 -19.719 -2.144 1.00 0.00 C ATOM 262 CG ARG A 19 1.623 -18.968 -3.407 1.00 0.00 C ATOM 263 CD ARG A 19 0.472 -18.914 -4.399 1.00 0.00 C ATOM 264 NE ARG A 19 0.360 -20.146 -5.175 1.00 0.00 N ATOM 265 CZ ARG A 19 -0.494 -20.306 -6.180 1.00 0.00 C ATOM 266 NH1 ARG A 19 -1.306 -19.317 -6.529 1.00 0.00 N ATOM 267 NH2 ARG A 19 -0.537 -21.457 -6.839 1.00 0.00 N ATOM 0 H ARG A 19 2.149 -17.188 -1.228 1.00 0.00 H new ATOM 0 HA ARG A 19 1.665 -19.847 -0.041 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.420 -20.783 -2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.163 -19.603 -1.978 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.930 -17.955 -3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.482 -19.453 -3.870 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.460 -18.737 -3.863 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.616 -18.071 -5.075 1.00 0.00 H new ATOM 0 HE ARG A 19 0.971 -20.926 -4.932 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.276 -18.431 -6.025 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.961 -19.443 -7.301 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.086 -22.220 -6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.193 -21.579 -7.610 1.00 0.00 H new ATOM 281 N ASN A 20 4.278 -18.591 -0.456 1.00 0.00 N ATOM 282 CA ASN A 20 5.731 -18.672 -0.558 1.00 0.00 C ATOM 283 C ASN A 20 6.400 -17.966 0.617 1.00 0.00 C ATOM 284 O ASN A 20 5.794 -17.144 1.306 1.00 0.00 O ATOM 285 CB ASN A 20 6.205 -18.054 -1.875 1.00 0.00 C ATOM 286 CG ASN A 20 5.291 -16.944 -2.355 1.00 0.00 C ATOM 287 OD1 ASN A 20 5.604 -15.762 -2.212 1.00 0.00 O ATOM 288 ND2 ASN A 20 4.154 -17.320 -2.928 1.00 0.00 N ATOM 0 H ASN A 20 3.938 -17.831 0.133 1.00 0.00 H new ATOM 0 HA ASN A 20 6.014 -19.724 -0.535 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.213 -17.660 -1.746 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.261 -18.830 -2.638 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.499 -16.617 -3.271 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.936 -18.312 -3.026 1.00 0.00 H new ATOM 295 N PRO A 21 7.679 -18.293 0.854 1.00 0.00 N ATOM 296 CA PRO A 21 8.458 -17.701 1.945 1.00 0.00 C ATOM 297 C PRO A 21 8.777 -16.230 1.698 1.00 0.00 C ATOM 298 O PRO A 21 9.294 -15.541 2.578 1.00 0.00 O ATOM 299 CB PRO A 21 9.744 -18.532 1.954 1.00 0.00 C ATOM 300 CG PRO A 21 9.869 -19.052 0.564 1.00 0.00 C ATOM 301 CD PRO A 21 8.463 -19.264 0.073 1.00 0.00 C ATOM 0 HA PRO A 21 7.915 -17.720 2.890 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.606 -17.924 2.228 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.685 -19.345 2.677 1.00 0.00 H new ATOM 0 HG2 PRO A 21 10.402 -18.344 -0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.434 -19.984 0.545 1.00 0.00 H new ATOM 0 HD2 PRO A 21 8.379 -19.079 -0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 21 8.126 -20.286 0.248 1.00 0.00 H new ATOM 309 N ARG A 22 8.465 -15.755 0.497 1.00 0.00 N ATOM 310 CA ARG A 22 8.718 -14.366 0.135 1.00 0.00 C ATOM 311 C ARG A 22 7.455 -13.524 0.291 1.00 0.00 C ATOM 312 O ARG A 22 7.527 -12.315 0.510 1.00 0.00 O ATOM 313 CB ARG A 22 9.230 -14.276 -1.304 1.00 0.00 C ATOM 314 CG ARG A 22 8.229 -14.765 -2.337 1.00 0.00 C ATOM 315 CD ARG A 22 8.678 -14.429 -3.751 1.00 0.00 C ATOM 316 NE ARG A 22 7.555 -14.370 -4.683 1.00 0.00 N ATOM 317 CZ ARG A 22 7.688 -14.116 -5.979 1.00 0.00 C ATOM 318 NH1 ARG A 22 8.890 -13.898 -6.495 1.00 0.00 N ATOM 319 NH2 ARG A 22 6.618 -14.080 -6.763 1.00 0.00 N ATOM 0 H ARG A 22 8.036 -16.312 -0.242 1.00 0.00 H new ATOM 0 HA ARG A 22 9.480 -13.975 0.809 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.490 -13.241 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.146 -14.861 -1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.103 -15.843 -2.241 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.256 -14.312 -2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.197 -13.471 -3.748 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.393 -15.178 -4.092 1.00 0.00 H new ATOM 0 HE ARG A 22 6.617 -14.533 -4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.715 -13.925 -5.896 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.990 -13.703 -7.491 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.692 -14.248 -6.370 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.722 -13.885 -7.759 1.00 0.00 H new ATOM 333 N GLU A 23 6.300 -14.172 0.175 1.00 0.00 N ATOM 334 CA GLU A 23 5.022 -13.482 0.301 1.00 0.00 C ATOM 335 C GLU A 23 4.514 -13.536 1.739 1.00 0.00 C ATOM 336 O GLU A 23 4.887 -14.423 2.508 1.00 0.00 O ATOM 337 CB GLU A 23 3.987 -14.102 -0.640 1.00 0.00 C ATOM 338 CG GLU A 23 4.115 -13.632 -2.080 1.00 0.00 C ATOM 339 CD GLU A 23 3.286 -12.394 -2.364 1.00 0.00 C ATOM 340 OE1 GLU A 23 2.130 -12.334 -1.895 1.00 0.00 O ATOM 341 OE2 GLU A 23 3.793 -11.487 -3.056 1.00 0.00 O ATOM 0 H GLU A 23 6.223 -15.173 -0.006 1.00 0.00 H new ATOM 0 HA GLU A 23 5.174 -12.438 0.026 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.086 -15.187 -0.611 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.988 -13.863 -0.276 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.162 -13.422 -2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.805 -14.434 -2.749 1.00 0.00 H new ATOM 348 N LEU A 24 3.662 -12.581 2.095 1.00 0.00 N ATOM 349 CA LEU A 24 3.103 -12.518 3.441 1.00 0.00 C ATOM 350 C LEU A 24 1.581 -12.425 3.394 1.00 0.00 C ATOM 351 O LEU A 24 1.016 -11.731 2.549 1.00 0.00 O ATOM 352 CB LEU A 24 3.675 -11.317 4.197 1.00 0.00 C ATOM 353 CG LEU A 24 2.973 -10.951 5.505 1.00 0.00 C ATOM 354 CD1 LEU A 24 3.562 -11.738 6.665 1.00 0.00 C ATOM 355 CD2 LEU A 24 3.077 -9.455 5.766 1.00 0.00 C ATOM 0 H LEU A 24 3.343 -11.840 1.471 1.00 0.00 H new ATOM 0 HA LEU A 24 3.377 -13.434 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.724 -11.516 4.415 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.645 -10.450 3.537 1.00 0.00 H new ATOM 0 HG LEU A 24 1.918 -11.211 5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.050 -11.464 7.588 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.435 -12.805 6.482 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.624 -11.510 6.758 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.572 -9.213 6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.127 -9.170 5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.607 -8.909 4.948 1.00 0.00 H new ATOM 367 N THR A 25 0.922 -13.128 4.310 1.00 0.00 N ATOM 368 CA THR A 25 -0.534 -13.125 4.375 1.00 0.00 C ATOM 369 C THR A 25 -1.055 -11.824 4.974 1.00 0.00 C ATOM 370 O THR A 25 -0.542 -11.346 5.986 1.00 0.00 O ATOM 371 CB THR A 25 -1.062 -14.308 5.208 1.00 0.00 C ATOM 372 OG1 THR A 25 -0.370 -15.509 4.846 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.557 -14.495 4.996 1.00 0.00 C ATOM 0 H THR A 25 1.374 -13.707 5.018 1.00 0.00 H new ATOM 0 HA THR A 25 -0.896 -13.221 3.351 1.00 0.00 H new ATOM 0 HB THR A 25 -0.885 -14.090 6.261 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.710 -16.256 5.381 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.907 -15.336 5.594 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.083 -13.590 5.299 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.753 -14.693 3.942 1.00 0.00 H new ATOM 381 N VAL A 26 -2.078 -11.255 4.344 1.00 0.00 N ATOM 382 CA VAL A 26 -2.670 -10.010 4.817 1.00 0.00 C ATOM 383 C VAL A 26 -4.192 -10.066 4.755 1.00 0.00 C ATOM 384 O VAL A 26 -4.764 -10.758 3.912 1.00 0.00 O ATOM 385 CB VAL A 26 -2.178 -8.806 3.992 1.00 0.00 C ATOM 386 CG1 VAL A 26 -0.702 -8.545 4.254 1.00 0.00 C ATOM 387 CG2 VAL A 26 -2.431 -9.037 2.510 1.00 0.00 C ATOM 0 H VAL A 26 -2.514 -11.637 3.505 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.356 -9.884 5.853 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.739 -7.924 4.301 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.373 -7.691 3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.552 -8.332 5.313 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.122 -9.425 3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.077 -8.177 1.942 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.898 -9.930 2.185 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.499 -9.170 2.340 1.00 0.00 H new ATOM 397 N VAL A 27 -4.843 -9.333 5.653 1.00 0.00 N ATOM 398 CA VAL A 27 -6.300 -9.299 5.699 1.00 0.00 C ATOM 399 C VAL A 27 -6.831 -7.933 5.276 1.00 0.00 C ATOM 400 O VAL A 27 -6.069 -6.976 5.139 1.00 0.00 O ATOM 401 CB VAL A 27 -6.824 -9.626 7.110 1.00 0.00 C ATOM 402 CG1 VAL A 27 -6.601 -11.095 7.435 1.00 0.00 C ATOM 403 CG2 VAL A 27 -6.156 -8.735 8.146 1.00 0.00 C ATOM 0 H VAL A 27 -4.385 -8.755 6.358 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.657 -10.057 5.002 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.896 -9.432 7.135 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.977 -11.307 8.436 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.130 -11.713 6.709 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.535 -11.319 7.393 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.538 -8.980 9.137 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.078 -8.895 8.123 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.372 -7.691 7.921 1.00 0.00 H new ATOM 413 N GLN A 28 -8.141 -7.852 5.072 1.00 0.00 N ATOM 414 CA GLN A 28 -8.774 -6.603 4.664 1.00 0.00 C ATOM 415 C GLN A 28 -9.027 -5.702 5.869 1.00 0.00 C ATOM 416 O GLN A 28 -9.331 -6.180 6.961 1.00 0.00 O ATOM 417 CB GLN A 28 -10.091 -6.887 3.939 1.00 0.00 C ATOM 418 CG GLN A 28 -10.864 -5.631 3.568 1.00 0.00 C ATOM 419 CD GLN A 28 -12.330 -5.907 3.299 1.00 0.00 C ATOM 420 OE1 GLN A 28 -12.869 -6.930 3.722 1.00 0.00 O ATOM 421 NE2 GLN A 28 -12.984 -4.994 2.592 1.00 0.00 N ATOM 0 H GLN A 28 -8.785 -8.635 5.182 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.097 -6.087 3.983 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.882 -7.456 3.033 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.717 -7.515 4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.777 -4.904 4.375 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.415 -5.180 2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.498 -4.161 2.261 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.973 -5.126 2.380 1.00 0.00 H new ATOM 430 N GLY A 29 -8.900 -4.395 5.661 1.00 0.00 N ATOM 431 CA GLY A 29 -9.118 -3.448 6.739 1.00 0.00 C ATOM 432 C GLY A 29 -7.948 -3.386 7.701 1.00 0.00 C ATOM 433 O GLY A 29 -8.116 -3.037 8.869 1.00 0.00 O ATOM 0 H GLY A 29 -8.650 -3.975 4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.292 -2.457 6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.020 -3.725 7.285 1.00 0.00 H new ATOM 437 N GLU A 30 -6.761 -3.726 7.210 1.00 0.00 N ATOM 438 CA GLU A 30 -5.559 -3.709 8.036 1.00 0.00 C ATOM 439 C GLU A 30 -4.634 -2.567 7.626 1.00 0.00 C ATOM 440 O GLU A 30 -4.602 -2.165 6.463 1.00 0.00 O ATOM 441 CB GLU A 30 -4.820 -5.044 7.927 1.00 0.00 C ATOM 442 CG GLU A 30 -3.548 -5.104 8.756 1.00 0.00 C ATOM 443 CD GLU A 30 -3.221 -6.510 9.222 1.00 0.00 C ATOM 444 OE1 GLU A 30 -2.805 -7.332 8.378 1.00 0.00 O ATOM 445 OE2 GLU A 30 -3.382 -6.788 10.428 1.00 0.00 O ATOM 0 H GLU A 30 -6.605 -4.017 6.245 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.862 -3.554 9.071 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.487 -5.846 8.242 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.572 -5.228 6.882 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.716 -4.718 8.167 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.653 -4.453 9.624 1.00 0.00 H new ATOM 452 N LYS A 31 -3.882 -2.048 8.591 1.00 0.00 N ATOM 453 CA LYS A 31 -2.954 -0.953 8.333 1.00 0.00 C ATOM 454 C LYS A 31 -1.517 -1.460 8.274 1.00 0.00 C ATOM 455 O LYS A 31 -0.980 -1.951 9.268 1.00 0.00 O ATOM 456 CB LYS A 31 -3.084 0.119 9.417 1.00 0.00 C ATOM 457 CG LYS A 31 -4.467 0.188 10.042 1.00 0.00 C ATOM 458 CD LYS A 31 -4.788 1.589 10.534 1.00 0.00 C ATOM 459 CE LYS A 31 -6.287 1.846 10.544 1.00 0.00 C ATOM 460 NZ LYS A 31 -6.649 2.980 11.440 1.00 0.00 N ATOM 0 H LYS A 31 -3.897 -2.368 9.559 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.206 -0.516 7.367 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.350 -0.076 10.199 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.840 1.090 8.987 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.214 -0.122 9.311 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.526 -0.513 10.874 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.388 1.723 11.539 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.296 2.322 9.894 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.625 2.061 9.531 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.808 0.945 10.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.679 3.124 11.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.349 2.764 12.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.172 3.845 11.115 1.00 0.00 H new ATOM 474 N LEU A 32 -0.898 -1.336 7.105 1.00 0.00 N ATOM 475 CA LEU A 32 0.479 -1.781 6.918 1.00 0.00 C ATOM 476 C LEU A 32 1.345 -0.652 6.368 1.00 0.00 C ATOM 477 O LEU A 32 0.833 0.358 5.886 1.00 0.00 O ATOM 478 CB LEU A 32 0.524 -2.981 5.971 1.00 0.00 C ATOM 479 CG LEU A 32 -0.177 -4.249 6.460 1.00 0.00 C ATOM 480 CD1 LEU A 32 -0.421 -5.205 5.303 1.00 0.00 C ATOM 481 CD2 LEU A 32 0.644 -4.925 7.549 1.00 0.00 C ATOM 0 H LEU A 32 -1.327 -0.931 6.273 1.00 0.00 H new ATOM 0 HA LEU A 32 0.874 -2.078 7.889 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.077 -2.686 5.022 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.568 -3.221 5.771 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.142 -3.968 6.881 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.921 -6.101 5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.050 -4.720 4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.532 -5.480 4.851 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.131 -5.826 7.886 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.624 -5.192 7.153 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.766 -4.242 8.389 1.00 0.00 H new ATOM 493 N GLU A 33 2.660 -0.833 6.442 1.00 0.00 N ATOM 494 CA GLU A 33 3.597 0.171 5.950 1.00 0.00 C ATOM 495 C GLU A 33 4.323 -0.328 4.704 1.00 0.00 C ATOM 496 O GLU A 33 4.816 -1.455 4.668 1.00 0.00 O ATOM 497 CB GLU A 33 4.613 0.528 7.037 1.00 0.00 C ATOM 498 CG GLU A 33 5.957 0.979 6.490 1.00 0.00 C ATOM 499 CD GLU A 33 6.827 1.634 7.545 1.00 0.00 C ATOM 500 OE1 GLU A 33 7.460 0.899 8.332 1.00 0.00 O ATOM 501 OE2 GLU A 33 6.874 2.881 7.584 1.00 0.00 O ATOM 0 H GLU A 33 3.100 -1.664 6.837 1.00 0.00 H new ATOM 0 HA GLU A 33 3.029 1.063 5.686 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.200 1.320 7.662 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.764 -0.339 7.680 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.482 0.119 6.074 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.795 1.680 5.672 1.00 0.00 H new ATOM 508 N VAL A 34 4.385 0.521 3.683 1.00 0.00 N ATOM 509 CA VAL A 34 5.051 0.168 2.435 1.00 0.00 C ATOM 510 C VAL A 34 6.562 0.332 2.553 1.00 0.00 C ATOM 511 O VAL A 34 7.048 1.225 3.248 1.00 0.00 O ATOM 512 CB VAL A 34 4.542 1.030 1.264 1.00 0.00 C ATOM 513 CG1 VAL A 34 5.282 0.680 -0.018 1.00 0.00 C ATOM 514 CG2 VAL A 34 3.041 0.856 1.088 1.00 0.00 C ATOM 0 H VAL A 34 3.982 1.458 3.696 1.00 0.00 H new ATOM 0 HA VAL A 34 4.816 -0.878 2.236 1.00 0.00 H new ATOM 0 HB VAL A 34 4.739 2.077 1.494 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.909 1.299 -0.834 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.348 0.861 0.116 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.120 -0.371 -0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.698 1.472 0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.818 -0.191 0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.530 1.162 2.001 1.00 0.00 H new ATOM 524 N LEU A 35 7.300 -0.534 1.868 1.00 0.00 N ATOM 525 CA LEU A 35 8.758 -0.486 1.895 1.00 0.00 C ATOM 526 C LEU A 35 9.324 -0.348 0.485 1.00 0.00 C ATOM 527 O LEU A 35 10.121 0.549 0.210 1.00 0.00 O ATOM 528 CB LEU A 35 9.318 -1.744 2.561 1.00 0.00 C ATOM 529 CG LEU A 35 8.993 -1.918 4.045 1.00 0.00 C ATOM 530 CD1 LEU A 35 9.270 -3.347 4.488 1.00 0.00 C ATOM 531 CD2 LEU A 35 9.792 -0.933 4.885 1.00 0.00 C ATOM 0 H LEU A 35 6.913 -1.278 1.287 1.00 0.00 H new ATOM 0 HA LEU A 35 9.057 0.387 2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.942 -2.614 2.023 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.402 -1.741 2.445 1.00 0.00 H new ATOM 0 HG LEU A 35 7.933 -1.713 4.192 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.033 -3.452 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.653 -4.034 3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.322 -3.580 4.327 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.548 -1.071 5.938 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.857 -1.106 4.734 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.544 0.085 4.586 1.00 0.00 H new ATOM 543 N ASP A 36 8.906 -1.242 -0.404 1.00 0.00 N ATOM 544 CA ASP A 36 9.369 -1.218 -1.787 1.00 0.00 C ATOM 545 C ASP A 36 8.190 -1.194 -2.754 1.00 0.00 C ATOM 546 O ASP A 36 7.608 -2.233 -3.067 1.00 0.00 O ATOM 547 CB ASP A 36 10.253 -2.434 -2.072 1.00 0.00 C ATOM 548 CG ASP A 36 10.553 -2.598 -3.549 1.00 0.00 C ATOM 549 OD1 ASP A 36 11.151 -1.674 -4.139 1.00 0.00 O ATOM 550 OD2 ASP A 36 10.188 -3.650 -4.115 1.00 0.00 O ATOM 0 H ASP A 36 8.248 -1.992 -0.192 1.00 0.00 H new ATOM 0 HA ASP A 36 9.954 -0.310 -1.933 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.189 -2.336 -1.523 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.760 -3.333 -1.702 1.00 0.00 H new ATOM 555 N HIS A 37 7.841 0.000 -3.224 1.00 0.00 N ATOM 556 CA HIS A 37 6.730 0.160 -4.156 1.00 0.00 C ATOM 557 C HIS A 37 7.240 0.474 -5.560 1.00 0.00 C ATOM 558 O HIS A 37 6.692 1.333 -6.251 1.00 0.00 O ATOM 559 CB HIS A 37 5.794 1.270 -3.680 1.00 0.00 C ATOM 560 CG HIS A 37 6.462 2.605 -3.556 1.00 0.00 C ATOM 561 ND1 HIS A 37 7.392 3.052 -2.680 1.00 0.00 N flip ATOM 562 CD2 HIS A 37 6.192 3.663 -4.399 1.00 0.00 C flip ATOM 563 CE1 HIS A 37 7.665 4.357 -3.006 1.00 0.00 C flip ATOM 564 NE2 HIS A 37 6.929 4.702 -4.047 1.00 0.00 N flip ATOM 0 H HIS A 37 8.311 0.870 -2.975 1.00 0.00 H new ATOM 0 HA HIS A 37 6.178 -0.779 -4.191 1.00 0.00 H new ATOM 0 HB2 HIS A 37 4.960 1.354 -4.376 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.375 0.991 -2.713 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.489 3.645 -5.218 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.368 4.998 -2.494 1.00 0.00 H new ATOM 0 HE2 HIS A 37 6.929 5.615 -4.502 1.00 0.00 H new ATOM 573 N SER A 38 8.291 -0.226 -5.973 1.00 0.00 N ATOM 574 CA SER A 38 8.877 -0.018 -7.292 1.00 0.00 C ATOM 575 C SER A 38 8.428 -1.106 -8.264 1.00 0.00 C ATOM 576 O SER A 38 7.772 -0.827 -9.267 1.00 0.00 O ATOM 577 CB SER A 38 10.404 -0.001 -7.198 1.00 0.00 C ATOM 578 OG SER A 38 10.991 0.193 -8.473 1.00 0.00 O ATOM 0 H SER A 38 8.754 -0.942 -5.414 1.00 0.00 H new ATOM 0 HA SER A 38 8.532 0.945 -7.668 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.721 0.794 -6.523 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.756 -0.940 -6.771 1.00 0.00 H new ATOM 0 HG SER A 38 11.967 0.202 -8.386 1.00 0.00 H new ATOM 584 N LYS A 39 8.787 -2.348 -7.958 1.00 0.00 N ATOM 585 CA LYS A 39 8.422 -3.480 -8.801 1.00 0.00 C ATOM 586 C LYS A 39 6.910 -3.683 -8.815 1.00 0.00 C ATOM 587 O LYS A 39 6.204 -3.223 -7.917 1.00 0.00 O ATOM 588 CB LYS A 39 9.113 -4.753 -8.308 1.00 0.00 C ATOM 589 CG LYS A 39 9.123 -5.875 -9.332 1.00 0.00 C ATOM 590 CD LYS A 39 9.885 -7.087 -8.823 1.00 0.00 C ATOM 591 CE LYS A 39 9.632 -8.310 -9.692 1.00 0.00 C ATOM 592 NZ LYS A 39 10.469 -8.297 -10.924 1.00 0.00 N ATOM 0 H LYS A 39 9.331 -2.596 -7.132 1.00 0.00 H new ATOM 0 HA LYS A 39 8.752 -3.265 -9.817 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.140 -4.515 -8.032 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.613 -5.101 -7.404 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.098 -6.161 -9.569 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.577 -5.521 -10.257 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.952 -6.866 -8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.587 -7.301 -7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.843 -9.213 -9.119 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.578 -8.347 -9.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.268 -9.146 -11.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.250 -7.448 -11.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.475 -8.287 -10.660 1.00 0.00 H new ATOM 606 N ARG A 40 6.420 -4.374 -9.839 1.00 0.00 N ATOM 607 CA ARG A 40 4.992 -4.637 -9.969 1.00 0.00 C ATOM 608 C ARG A 40 4.367 -4.934 -8.608 1.00 0.00 C ATOM 609 O ARG A 40 3.294 -4.426 -8.283 1.00 0.00 O ATOM 610 CB ARG A 40 4.753 -5.813 -10.919 1.00 0.00 C ATOM 611 CG ARG A 40 4.959 -5.463 -12.383 1.00 0.00 C ATOM 612 CD ARG A 40 3.796 -4.651 -12.931 1.00 0.00 C ATOM 613 NE ARG A 40 4.127 -4.010 -14.201 1.00 0.00 N ATOM 614 CZ ARG A 40 4.267 -4.672 -15.344 1.00 0.00 C ATOM 615 NH1 ARG A 40 4.107 -5.988 -15.376 1.00 0.00 N ATOM 616 NH2 ARG A 40 4.569 -4.018 -16.459 1.00 0.00 N ATOM 0 H ARG A 40 6.991 -4.762 -10.590 1.00 0.00 H new ATOM 0 HA ARG A 40 4.520 -3.744 -10.379 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.425 -6.628 -10.651 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.736 -6.180 -10.781 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.884 -4.898 -12.496 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.071 -6.378 -12.965 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.932 -5.301 -13.067 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.511 -3.890 -12.204 1.00 0.00 H new ATOM 0 HE ARG A 40 4.258 -2.998 -14.211 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.876 -6.495 -14.521 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.215 -6.494 -16.255 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.694 -3.006 -16.439 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.676 -4.528 -17.336 1.00 0.00 H new ATOM 630 N TRP A 41 5.046 -5.759 -7.819 1.00 0.00 N ATOM 631 CA TRP A 41 4.557 -6.123 -6.494 1.00 0.00 C ATOM 632 C TRP A 41 5.196 -5.251 -5.419 1.00 0.00 C ATOM 633 O TRP A 41 6.404 -5.016 -5.435 1.00 0.00 O ATOM 634 CB TRP A 41 4.847 -7.598 -6.209 1.00 0.00 C ATOM 635 CG TRP A 41 3.860 -8.530 -6.844 1.00 0.00 C ATOM 636 CD1 TRP A 41 3.632 -8.696 -8.181 1.00 0.00 C ATOM 637 CD2 TRP A 41 2.966 -9.422 -6.169 1.00 0.00 C ATOM 638 NE1 TRP A 41 2.651 -9.638 -8.377 1.00 0.00 N ATOM 639 CE2 TRP A 41 2.227 -10.099 -7.159 1.00 0.00 C ATOM 640 CE3 TRP A 41 2.721 -9.717 -4.825 1.00 0.00 C ATOM 641 CZ2 TRP A 41 1.259 -11.050 -6.844 1.00 0.00 C ATOM 642 CZ3 TRP A 41 1.760 -10.661 -4.515 1.00 0.00 C ATOM 643 CH2 TRP A 41 1.040 -11.319 -5.521 1.00 0.00 C ATOM 0 H TRP A 41 5.936 -6.188 -8.073 1.00 0.00 H new ATOM 0 HA TRP A 41 3.479 -5.960 -6.475 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.847 -7.840 -6.568 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.847 -7.759 -5.131 1.00 0.00 H new ATOM 0 HD1 TRP A 41 4.147 -8.165 -8.968 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.296 -9.944 -9.283 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.272 -9.216 -4.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.701 -11.557 -7.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.561 -10.895 -3.480 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.297 -12.053 -5.246 1.00 0.00 H new ATOM 654 N TRP A 42 4.378 -4.773 -4.488 1.00 0.00 N ATOM 655 CA TRP A 42 4.865 -3.926 -3.405 1.00 0.00 C ATOM 656 C TRP A 42 5.198 -4.757 -2.172 1.00 0.00 C ATOM 657 O TRP A 42 4.602 -5.810 -1.941 1.00 0.00 O ATOM 658 CB TRP A 42 3.822 -2.864 -3.054 1.00 0.00 C ATOM 659 CG TRP A 42 3.555 -1.901 -4.170 1.00 0.00 C ATOM 660 CD1 TRP A 42 3.711 -2.132 -5.507 1.00 0.00 C ATOM 661 CD2 TRP A 42 3.086 -0.554 -4.047 1.00 0.00 C ATOM 662 NE1 TRP A 42 3.368 -1.010 -6.222 1.00 0.00 N ATOM 663 CE2 TRP A 42 2.980 -0.028 -5.350 1.00 0.00 C ATOM 664 CE3 TRP A 42 2.743 0.259 -2.963 1.00 0.00 C ATOM 665 CZ2 TRP A 42 2.547 1.272 -5.594 1.00 0.00 C ATOM 666 CZ3 TRP A 42 2.314 1.550 -3.208 1.00 0.00 C ATOM 667 CH2 TRP A 42 2.218 2.046 -4.514 1.00 0.00 C ATOM 0 H TRP A 42 3.375 -4.957 -4.461 1.00 0.00 H new ATOM 0 HA TRP A 42 5.776 -3.433 -3.743 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.890 -3.358 -2.779 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.159 -2.309 -2.178 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.054 -3.061 -5.939 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.398 -0.923 -7.238 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.812 -0.115 -1.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.473 1.657 -6.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.048 2.187 -2.378 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.878 3.059 -4.672 1.00 0.00 H new ATOM 678 N LEU A 43 6.153 -4.279 -1.381 1.00 0.00 N ATOM 679 CA LEU A 43 6.565 -4.979 -0.170 1.00 0.00 C ATOM 680 C LEU A 43 6.139 -4.208 1.076 1.00 0.00 C ATOM 681 O LEU A 43 6.487 -3.040 1.246 1.00 0.00 O ATOM 682 CB LEU A 43 8.082 -5.180 -0.164 1.00 0.00 C ATOM 683 CG LEU A 43 8.680 -5.739 1.127 1.00 0.00 C ATOM 684 CD1 LEU A 43 8.408 -7.231 1.238 1.00 0.00 C ATOM 685 CD2 LEU A 43 10.175 -5.462 1.186 1.00 0.00 C ATOM 0 H LEU A 43 6.656 -3.409 -1.557 1.00 0.00 H new ATOM 0 HA LEU A 43 6.075 -5.953 -0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.343 -5.852 -0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.556 -4.222 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 43 8.205 -5.240 1.971 1.00 0.00 H new ATOM 0 HD11 LEU A 43 8.841 -7.612 2.163 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.332 -7.405 1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 43 8.856 -7.747 0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.584 -5.867 2.112 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.666 -5.934 0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 43 10.347 -4.386 1.153 1.00 0.00 H new ATOM 697 N VAL A 44 5.383 -4.872 1.946 1.00 0.00 N ATOM 698 CA VAL A 44 4.912 -4.251 3.178 1.00 0.00 C ATOM 699 C VAL A 44 5.350 -5.051 4.399 1.00 0.00 C ATOM 700 O VAL A 44 5.884 -6.153 4.274 1.00 0.00 O ATOM 701 CB VAL A 44 3.377 -4.118 3.188 1.00 0.00 C ATOM 702 CG1 VAL A 44 2.900 -3.341 1.971 1.00 0.00 C ATOM 703 CG2 VAL A 44 2.725 -5.491 3.243 1.00 0.00 C ATOM 0 H VAL A 44 5.084 -5.839 1.820 1.00 0.00 H new ATOM 0 HA VAL A 44 5.356 -3.256 3.221 1.00 0.00 H new ATOM 0 HB VAL A 44 3.083 -3.565 4.080 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.813 -3.257 1.996 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.341 -2.344 1.980 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.203 -3.864 1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.641 -5.379 3.249 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.025 -6.071 2.370 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.042 -6.008 4.149 1.00 0.00 H new ATOM 713 N LYS A 45 5.119 -4.490 5.581 1.00 0.00 N ATOM 714 CA LYS A 45 5.488 -5.151 6.827 1.00 0.00 C ATOM 715 C LYS A 45 4.373 -5.025 7.861 1.00 0.00 C ATOM 716 O LYS A 45 3.587 -4.079 7.827 1.00 0.00 O ATOM 717 CB LYS A 45 6.782 -4.552 7.383 1.00 0.00 C ATOM 718 CG LYS A 45 7.540 -5.491 8.305 1.00 0.00 C ATOM 719 CD LYS A 45 9.010 -5.117 8.397 1.00 0.00 C ATOM 720 CE LYS A 45 9.242 -4.018 9.423 1.00 0.00 C ATOM 721 NZ LYS A 45 10.616 -3.451 9.327 1.00 0.00 N ATOM 0 H LYS A 45 4.678 -3.578 5.702 1.00 0.00 H new ATOM 0 HA LYS A 45 5.646 -6.208 6.615 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.429 -4.272 6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.545 -3.637 7.925 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.094 -5.464 9.299 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.446 -6.514 7.941 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.594 -5.997 8.666 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.364 -4.786 7.421 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.510 -3.224 9.276 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.083 -4.417 10.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.735 -2.705 10.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.314 -4.204 9.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.760 -3.047 8.379 1.00 0.00 H new ATOM 735 N ASN A 46 4.312 -5.984 8.779 1.00 0.00 N ATOM 736 CA ASN A 46 3.293 -5.979 9.822 1.00 0.00 C ATOM 737 C ASN A 46 3.908 -5.654 11.181 1.00 0.00 C ATOM 738 O ASN A 46 5.126 -5.538 11.309 1.00 0.00 O ATOM 739 CB ASN A 46 2.587 -7.335 9.881 1.00 0.00 C ATOM 740 CG ASN A 46 3.563 -8.496 9.870 1.00 0.00 C ATOM 741 OD1 ASN A 46 4.774 -8.304 9.973 1.00 0.00 O ATOM 742 ND2 ASN A 46 3.037 -9.709 9.745 1.00 0.00 N ATOM 0 H ASN A 46 4.956 -6.774 8.822 1.00 0.00 H new ATOM 0 HA ASN A 46 2.563 -5.207 9.579 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.977 -7.385 10.783 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.909 -7.426 9.032 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.644 -10.529 9.732 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.026 -9.821 9.663 1.00 0.00 H new ATOM 749 N GLU A 47 3.055 -5.510 12.190 1.00 0.00 N ATOM 750 CA GLU A 47 3.515 -5.198 13.539 1.00 0.00 C ATOM 751 C GLU A 47 4.513 -6.244 14.029 1.00 0.00 C ATOM 752 O GLU A 47 5.523 -5.911 14.647 1.00 0.00 O ATOM 753 CB GLU A 47 2.328 -5.120 14.501 1.00 0.00 C ATOM 754 CG GLU A 47 1.542 -3.824 14.393 1.00 0.00 C ATOM 755 CD GLU A 47 0.703 -3.753 13.132 1.00 0.00 C ATOM 756 OE1 GLU A 47 1.273 -3.488 12.054 1.00 0.00 O ATOM 757 OE2 GLU A 47 -0.525 -3.964 13.225 1.00 0.00 O ATOM 0 H GLU A 47 2.043 -5.604 12.100 1.00 0.00 H new ATOM 0 HA GLU A 47 4.014 -4.230 13.510 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.659 -5.958 14.308 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.691 -5.231 15.523 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.893 -3.724 15.263 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.233 -2.982 14.413 1.00 0.00 H new ATOM 764 N ALA A 48 4.220 -7.510 13.748 1.00 0.00 N ATOM 765 CA ALA A 48 5.091 -8.604 14.158 1.00 0.00 C ATOM 766 C ALA A 48 6.522 -8.374 13.684 1.00 0.00 C ATOM 767 O ALA A 48 7.475 -8.831 14.313 1.00 0.00 O ATOM 768 CB ALA A 48 4.562 -9.927 13.624 1.00 0.00 C ATOM 0 H ALA A 48 3.386 -7.803 13.238 1.00 0.00 H new ATOM 0 HA ALA A 48 5.099 -8.641 15.247 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.222 -10.736 13.937 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.560 -10.103 14.016 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.524 -9.891 12.535 1.00 0.00 H new ATOM 774 N GLY A 49 6.665 -7.663 12.570 1.00 0.00 N ATOM 775 CA GLY A 49 7.983 -7.386 12.030 1.00 0.00 C ATOM 776 C GLY A 49 8.267 -8.166 10.762 1.00 0.00 C ATOM 777 O GLY A 49 9.373 -8.111 10.226 1.00 0.00 O ATOM 0 H GLY A 49 5.891 -7.274 12.032 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.071 -6.319 11.824 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.737 -7.629 12.779 1.00 0.00 H new ATOM 781 N ARG A 50 7.266 -8.898 10.283 1.00 0.00 N ATOM 782 CA ARG A 50 7.414 -9.696 9.072 1.00 0.00 C ATOM 783 C ARG A 50 7.033 -8.885 7.837 1.00 0.00 C ATOM 784 O ARG A 50 5.997 -8.222 7.813 1.00 0.00 O ATOM 785 CB ARG A 50 6.549 -10.955 9.156 1.00 0.00 C ATOM 786 CG ARG A 50 7.092 -12.004 10.112 1.00 0.00 C ATOM 787 CD ARG A 50 6.103 -13.143 10.309 1.00 0.00 C ATOM 788 NE ARG A 50 4.995 -12.761 11.180 1.00 0.00 N ATOM 789 CZ ARG A 50 4.181 -13.635 11.761 1.00 0.00 C ATOM 790 NH1 ARG A 50 4.351 -14.935 11.564 1.00 0.00 N ATOM 791 NH2 ARG A 50 3.195 -13.210 12.540 1.00 0.00 N ATOM 0 H ARG A 50 6.344 -8.955 10.715 1.00 0.00 H new ATOM 0 HA ARG A 50 8.460 -9.988 8.985 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.544 -10.675 9.471 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.461 -11.392 8.161 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.031 -12.399 9.725 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.313 -11.542 11.074 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.712 -13.455 9.341 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.620 -14.002 10.736 1.00 0.00 H new ATOM 0 HE ARG A 50 4.837 -11.768 11.352 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.108 -15.265 10.965 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.725 -15.605 12.011 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.061 -12.211 12.694 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.571 -13.883 12.985 1.00 0.00 H new ATOM 805 N SER A 51 7.879 -8.944 6.813 1.00 0.00 N ATOM 806 CA SER A 51 7.634 -8.212 5.576 1.00 0.00 C ATOM 807 C SER A 51 7.517 -9.168 4.393 1.00 0.00 C ATOM 808 O SER A 51 8.398 -9.994 4.159 1.00 0.00 O ATOM 809 CB SER A 51 8.757 -7.204 5.323 1.00 0.00 C ATOM 810 OG SER A 51 10.026 -7.779 5.586 1.00 0.00 O ATOM 0 H SER A 51 8.740 -9.491 6.816 1.00 0.00 H new ATOM 0 HA SER A 51 6.691 -7.675 5.682 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.717 -6.861 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.613 -6.328 5.955 1.00 0.00 H new ATOM 0 HG SER A 51 10.032 -8.711 5.283 1.00 0.00 H new ATOM 816 N GLY A 52 6.421 -9.049 3.650 1.00 0.00 N ATOM 817 CA GLY A 52 6.207 -9.908 2.500 1.00 0.00 C ATOM 818 C GLY A 52 5.692 -9.147 1.295 1.00 0.00 C ATOM 819 O GLY A 52 5.262 -7.999 1.414 1.00 0.00 O ATOM 0 H GLY A 52 5.677 -8.373 3.824 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.143 -10.402 2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.495 -10.691 2.763 1.00 0.00 H new ATOM 823 N TYR A 53 5.738 -9.785 0.131 1.00 0.00 N ATOM 824 CA TYR A 53 5.276 -9.158 -1.102 1.00 0.00 C ATOM 825 C TYR A 53 3.760 -9.267 -1.234 1.00 0.00 C ATOM 826 O TYR A 53 3.170 -10.300 -0.915 1.00 0.00 O ATOM 827 CB TYR A 53 5.951 -9.807 -2.312 1.00 0.00 C ATOM 828 CG TYR A 53 7.447 -9.594 -2.356 1.00 0.00 C ATOM 829 CD1 TYR A 53 7.983 -8.323 -2.522 1.00 0.00 C ATOM 830 CD2 TYR A 53 8.325 -10.664 -2.234 1.00 0.00 C ATOM 831 CE1 TYR A 53 9.350 -8.123 -2.563 1.00 0.00 C ATOM 832 CE2 TYR A 53 9.693 -10.474 -2.273 1.00 0.00 C ATOM 833 CZ TYR A 53 10.200 -9.202 -2.438 1.00 0.00 C ATOM 834 OH TYR A 53 11.562 -9.009 -2.479 1.00 0.00 O ATOM 0 H TYR A 53 6.090 -10.735 0.015 1.00 0.00 H new ATOM 0 HA TYR A 53 5.545 -8.102 -1.066 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.745 -10.877 -2.302 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.508 -9.406 -3.223 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.320 -7.476 -2.621 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.931 -11.662 -2.106 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.750 -7.128 -2.692 1.00 0.00 H new ATOM 0 HE2 TYR A 53 10.361 -11.317 -2.175 1.00 0.00 H new ATOM 0 HH TYR A 53 12.018 -9.870 -2.375 1.00 0.00 H new ATOM 844 N ILE A 54 3.135 -8.193 -1.706 1.00 0.00 N ATOM 845 CA ILE A 54 1.689 -8.167 -1.881 1.00 0.00 C ATOM 846 C ILE A 54 1.298 -7.335 -3.098 1.00 0.00 C ATOM 847 O ILE A 54 1.976 -6.378 -3.471 1.00 0.00 O ATOM 848 CB ILE A 54 0.980 -7.599 -0.637 1.00 0.00 C ATOM 849 CG1 ILE A 54 1.287 -6.108 -0.484 1.00 0.00 C ATOM 850 CG2 ILE A 54 1.405 -8.363 0.609 1.00 0.00 C ATOM 851 CD1 ILE A 54 0.281 -5.368 0.369 1.00 0.00 C ATOM 0 H ILE A 54 3.608 -7.330 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 54 1.371 -9.199 -2.030 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.096 -7.718 -0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 54 2.278 -5.993 -0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 54 1.321 -5.649 -1.472 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.896 -7.950 1.480 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.141 -9.415 0.499 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.483 -8.272 0.742 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.562 -4.317 0.434 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.709 -5.452 -0.080 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.264 -5.801 1.369 1.00 0.00 H new ATOM 863 N PRO A 55 0.175 -7.706 -3.733 1.00 0.00 N ATOM 864 CA PRO A 55 -0.333 -7.006 -4.916 1.00 0.00 C ATOM 865 C PRO A 55 -0.864 -5.616 -4.583 1.00 0.00 C ATOM 866 O PRO A 55 -1.806 -5.471 -3.804 1.00 0.00 O ATOM 867 CB PRO A 55 -1.469 -7.910 -5.402 1.00 0.00 C ATOM 868 CG PRO A 55 -1.914 -8.646 -4.185 1.00 0.00 C ATOM 869 CD PRO A 55 -0.683 -8.837 -3.343 1.00 0.00 C ATOM 0 HA PRO A 55 0.447 -6.842 -5.659 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -2.283 -7.326 -5.832 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.125 -8.596 -6.176 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.673 -8.082 -3.644 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.358 -9.605 -4.450 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.917 -8.816 -2.279 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.203 -9.794 -3.545 1.00 0.00 H new ATOM 877 N SER A 56 -0.254 -4.597 -5.180 1.00 0.00 N ATOM 878 CA SER A 56 -0.664 -3.217 -4.944 1.00 0.00 C ATOM 879 C SER A 56 -2.153 -3.037 -5.225 1.00 0.00 C ATOM 880 O SER A 56 -2.752 -2.036 -4.836 1.00 0.00 O ATOM 881 CB SER A 56 0.151 -2.264 -5.820 1.00 0.00 C ATOM 882 OG SER A 56 0.122 -0.945 -5.303 1.00 0.00 O ATOM 0 H SER A 56 0.525 -4.701 -5.830 1.00 0.00 H new ATOM 0 HA SER A 56 -0.479 -2.983 -3.896 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.182 -2.612 -5.879 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.246 -2.269 -6.835 1.00 0.00 H new ATOM 0 HG SER A 56 1.011 -0.706 -4.967 1.00 0.00 H new ATOM 888 N ASN A 57 -2.743 -4.015 -5.904 1.00 0.00 N ATOM 889 CA ASN A 57 -4.162 -3.966 -6.238 1.00 0.00 C ATOM 890 C ASN A 57 -5.018 -3.940 -4.975 1.00 0.00 C ATOM 891 O ASN A 57 -6.130 -3.413 -4.978 1.00 0.00 O ATOM 892 CB ASN A 57 -4.545 -5.168 -7.104 1.00 0.00 C ATOM 893 CG ASN A 57 -3.754 -5.226 -8.396 1.00 0.00 C ATOM 894 OD1 ASN A 57 -2.530 -5.089 -8.394 1.00 0.00 O ATOM 895 ND2 ASN A 57 -4.450 -5.429 -9.508 1.00 0.00 N ATOM 0 H ASN A 57 -2.261 -4.851 -6.234 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.347 -3.050 -6.799 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.381 -6.086 -6.539 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.609 -5.122 -7.335 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.972 -5.477 -10.408 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.463 -5.537 -9.463 1.00 0.00 H new ATOM 902 N ILE A 58 -4.491 -4.513 -3.898 1.00 0.00 N ATOM 903 CA ILE A 58 -5.206 -4.554 -2.629 1.00 0.00 C ATOM 904 C ILE A 58 -4.711 -3.465 -1.683 1.00 0.00 C ATOM 905 O ILE A 58 -4.870 -3.564 -0.466 1.00 0.00 O ATOM 906 CB ILE A 58 -5.053 -5.924 -1.941 1.00 0.00 C ATOM 907 CG1 ILE A 58 -3.605 -6.136 -1.494 1.00 0.00 C ATOM 908 CG2 ILE A 58 -5.492 -7.039 -2.878 1.00 0.00 C ATOM 909 CD1 ILE A 58 -3.466 -7.092 -0.330 1.00 0.00 C ATOM 0 H ILE A 58 -3.572 -4.955 -3.879 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.259 -4.385 -2.855 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.693 -5.944 -1.059 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -3.025 -6.514 -2.336 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.174 -5.174 -1.217 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.378 -8.001 -2.378 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.537 -6.894 -3.152 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.876 -7.022 -3.777 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.413 -7.194 -0.067 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -4.018 -6.705 0.527 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.867 -8.066 -0.610 1.00 0.00 H new ATOM 921 N LEU A 59 -4.110 -2.425 -2.251 1.00 0.00 N ATOM 922 CA LEU A 59 -3.592 -1.314 -1.459 1.00 0.00 C ATOM 923 C LEU A 59 -4.248 0.000 -1.871 1.00 0.00 C ATOM 924 O LEU A 59 -4.267 0.352 -3.050 1.00 0.00 O ATOM 925 CB LEU A 59 -2.074 -1.212 -1.619 1.00 0.00 C ATOM 926 CG LEU A 59 -1.245 -2.193 -0.790 1.00 0.00 C ATOM 927 CD1 LEU A 59 0.234 -1.849 -0.878 1.00 0.00 C ATOM 928 CD2 LEU A 59 -1.709 -2.191 0.660 1.00 0.00 C ATOM 0 H LEU A 59 -3.969 -2.328 -3.257 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.829 -1.504 -0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.829 -1.359 -2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.768 -0.199 -1.359 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.389 -3.194 -1.196 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.809 -2.558 -0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.559 -1.902 -1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.396 -0.840 -0.498 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.108 -2.895 1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.595 -1.191 1.077 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.757 -2.486 0.707 1.00 0.00 H new ATOM 940 N GLU A 60 -4.782 0.721 -0.890 1.00 0.00 N ATOM 941 CA GLU A 60 -5.438 1.997 -1.151 1.00 0.00 C ATOM 942 C GLU A 60 -4.771 3.122 -0.365 1.00 0.00 C ATOM 943 O GLU A 60 -4.186 2.909 0.697 1.00 0.00 O ATOM 944 CB GLU A 60 -6.922 1.918 -0.789 1.00 0.00 C ATOM 945 CG GLU A 60 -7.789 1.345 -1.898 1.00 0.00 C ATOM 946 CD GLU A 60 -7.983 2.316 -3.047 1.00 0.00 C ATOM 947 OE1 GLU A 60 -8.608 3.375 -2.830 1.00 0.00 O ATOM 948 OE2 GLU A 60 -7.510 2.016 -4.163 1.00 0.00 O ATOM 0 H GLU A 60 -4.773 0.444 0.092 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.343 2.213 -2.215 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -7.037 1.305 0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.280 2.917 -0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.333 0.429 -2.274 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.762 1.072 -1.489 1.00 0.00 H new ATOM 955 N PRO A 61 -4.859 4.350 -0.899 1.00 0.00 N ATOM 956 CA PRO A 61 -4.270 5.533 -0.264 1.00 0.00 C ATOM 957 C PRO A 61 -5.001 5.930 1.014 1.00 0.00 C ATOM 958 O PRO A 61 -5.894 6.778 0.993 1.00 0.00 O ATOM 959 CB PRO A 61 -4.427 6.621 -1.329 1.00 0.00 C ATOM 960 CG PRO A 61 -5.586 6.180 -2.154 1.00 0.00 C ATOM 961 CD PRO A 61 -5.540 4.677 -2.162 1.00 0.00 C ATOM 0 HA PRO A 61 -3.238 5.361 0.041 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.612 7.595 -0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.525 6.717 -1.933 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.525 6.540 -1.732 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.518 6.578 -3.166 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.540 4.245 -2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -4.992 4.296 -3.024 1.00 0.00 H new