USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 422 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 Set 1.1: A 47 SER OG : rot -151:sc= 0.532 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.649 USER MOD Set 2.1: A 17 SER OG : rot 180:sc= -0.0344 USER MOD Set 2.2: A 19 HIS : no HD1:sc= -0.0896 K(o=-0.12,f=0.88) USER MOD Single : A 9 MET CE :methyl 175:sc= -6.61! (180deg=-6.81!) USER MOD Single : A 14 HIS : no HD1:sc= -1.79 X(o=-1.8,f=-2) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 52:sc= 0.0869 USER MOD Single : A 27 GLN : amide:sc= -0.0885 K(o=-0.088,f=-1.8!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0.086) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0381 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N MET A 9 5.142 -3.992 -4.184 1.00 0.00 N ATOM 81 CA MET A 9 4.960 -2.581 -4.502 1.00 0.00 C ATOM 82 C MET A 9 3.636 -2.352 -5.223 1.00 0.00 C ATOM 83 O MET A 9 3.249 -3.132 -6.093 1.00 0.00 O ATOM 84 CB MET A 9 6.118 -2.076 -5.365 1.00 0.00 C ATOM 85 CG MET A 9 7.377 -1.765 -4.572 1.00 0.00 C ATOM 86 SD MET A 9 7.448 -0.047 -4.028 1.00 0.00 S ATOM 87 CE MET A 9 5.743 0.229 -3.556 1.00 0.00 C ATOM 0 HA MET A 9 4.945 -2.023 -3.566 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.351 -2.826 -6.121 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.801 -1.178 -5.894 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.425 -2.420 -3.702 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.251 -1.985 -5.185 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.644 1.221 -3.114 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.106 0.159 -4.437 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.440 -0.524 -2.829 1.00 0.00 H new ATOM 97 N PHE A 10 2.944 -1.278 -4.855 1.00 0.00 N ATOM 98 CA PHE A 10 1.662 -0.948 -5.466 1.00 0.00 C ATOM 99 C PHE A 10 1.401 0.554 -5.405 1.00 0.00 C ATOM 100 O PHE A 10 1.378 1.148 -4.327 1.00 0.00 O ATOM 101 CB PHE A 10 0.530 -1.703 -4.766 1.00 0.00 C ATOM 102 CG PHE A 10 0.524 -3.177 -5.055 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.424 -4.023 -4.426 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.381 -3.717 -5.954 1.00 0.00 C ATOM 105 CE1 PHE A 10 1.421 -5.380 -4.691 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.389 -5.073 -6.223 1.00 0.00 C ATOM 107 CZ PHE A 10 0.513 -5.905 -5.589 1.00 0.00 C ATOM 0 H PHE A 10 3.250 -0.622 -4.137 1.00 0.00 H new ATOM 0 HA PHE A 10 1.698 -1.250 -6.513 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.615 -1.552 -3.690 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.425 -1.277 -5.074 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.135 -3.618 -3.721 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.089 -3.071 -6.451 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.128 -6.029 -4.196 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.099 -5.481 -6.927 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.508 -6.965 -5.795 1.00 0.00 H new ATOM 117 N VAL A 11 1.206 1.163 -6.571 1.00 0.00 N ATOM 118 CA VAL A 11 0.946 2.595 -6.651 1.00 0.00 C ATOM 119 C VAL A 11 -0.545 2.891 -6.532 1.00 0.00 C ATOM 120 O VAL A 11 -1.382 2.021 -6.774 1.00 0.00 O ATOM 121 CB VAL A 11 1.472 3.188 -7.972 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.689 4.687 -7.835 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.757 2.491 -8.394 1.00 0.00 C ATOM 0 H VAL A 11 1.223 0.686 -7.473 1.00 0.00 H new ATOM 0 HA VAL A 11 1.473 3.059 -5.817 1.00 0.00 H new ATOM 0 HB VAL A 11 0.724 3.023 -8.748 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.061 5.088 -8.778 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.745 5.170 -7.582 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.417 4.879 -7.047 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.115 2.922 -9.329 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.514 2.623 -7.621 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.565 1.427 -8.535 1.00 0.00 H new ATOM 133 N ALA A 12 -0.870 4.124 -6.158 1.00 0.00 N ATOM 134 CA ALA A 12 -2.261 4.535 -6.010 1.00 0.00 C ATOM 135 C ALA A 12 -2.771 5.211 -7.278 1.00 0.00 C ATOM 136 O ALA A 12 -3.865 4.908 -7.758 1.00 0.00 O ATOM 137 CB ALA A 12 -2.411 5.467 -4.816 1.00 0.00 C ATOM 0 H ALA A 12 -0.190 4.855 -5.952 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.862 3.642 -5.838 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.454 5.766 -4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.094 4.951 -3.910 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.792 6.352 -4.965 1.00 0.00 H new ATOM 143 N LEU A 13 -1.975 6.127 -7.816 1.00 0.00 N ATOM 144 CA LEU A 13 -2.347 6.847 -9.029 1.00 0.00 C ATOM 145 C LEU A 13 -3.597 7.691 -8.800 1.00 0.00 C ATOM 146 O LEU A 13 -4.354 7.964 -9.732 1.00 0.00 O ATOM 147 CB LEU A 13 -2.585 5.864 -10.177 1.00 0.00 C ATOM 148 CG LEU A 13 -1.429 4.916 -10.499 1.00 0.00 C ATOM 149 CD1 LEU A 13 -0.101 5.653 -10.435 1.00 0.00 C ATOM 150 CD2 LEU A 13 -1.430 3.730 -9.545 1.00 0.00 C ATOM 0 H LEU A 13 -1.067 6.389 -7.432 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.525 7.512 -9.293 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.464 5.265 -9.940 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.821 6.435 -11.075 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.564 4.541 -11.513 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.710 4.962 -10.667 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.102 6.468 -11.159 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.043 6.058 -9.433 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.601 3.066 -9.789 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.320 4.087 -8.521 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.370 3.187 -9.641 1.00 0.00 H new ATOM 162 N HIS A 14 -3.806 8.103 -7.554 1.00 0.00 N ATOM 163 CA HIS A 14 -4.963 8.919 -7.203 1.00 0.00 C ATOM 164 C HIS A 14 -4.813 9.499 -5.799 1.00 0.00 C ATOM 165 O HIS A 14 -4.021 9.008 -4.994 1.00 0.00 O ATOM 166 CB HIS A 14 -6.244 8.089 -7.290 1.00 0.00 C ATOM 167 CG HIS A 14 -6.839 8.049 -8.664 1.00 0.00 C ATOM 168 ND1 HIS A 14 -7.019 9.175 -9.439 1.00 0.00 N ATOM 169 CD2 HIS A 14 -7.295 7.009 -9.401 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.561 8.829 -10.594 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.738 7.520 -10.596 1.00 0.00 N ATOM 0 H HIS A 14 -3.190 7.885 -6.771 1.00 0.00 H new ATOM 0 HA HIS A 14 -5.024 9.744 -7.913 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -6.030 7.071 -6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.979 8.497 -6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.308 5.971 -9.104 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.816 9.502 -11.399 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.139 6.977 -11.361 1.00 0.00 H new ATOM 180 N THR A 15 -5.578 10.548 -5.513 1.00 0.00 N ATOM 181 CA THR A 15 -5.529 11.196 -4.208 1.00 0.00 C ATOM 182 C THR A 15 -6.793 10.913 -3.406 1.00 0.00 C ATOM 183 O THR A 15 -7.831 11.539 -3.622 1.00 0.00 O ATOM 184 CB THR A 15 -5.351 12.720 -4.344 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.286 13.010 -5.256 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.055 13.353 -2.993 1.00 0.00 C ATOM 0 H THR A 15 -6.239 10.967 -6.167 1.00 0.00 H new ATOM 0 HA THR A 15 -4.668 10.783 -3.682 1.00 0.00 H new ATOM 0 HB THR A 15 -6.281 13.139 -4.728 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.181 13.981 -5.338 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.933 14.429 -3.114 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.881 13.156 -2.310 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.138 12.928 -2.585 1.00 0.00 H new ATOM 194 N TYR A 16 -6.700 9.967 -2.478 1.00 0.00 N ATOM 195 CA TYR A 16 -7.838 9.599 -1.644 1.00 0.00 C ATOM 196 C TYR A 16 -7.664 10.126 -0.223 1.00 0.00 C ATOM 197 O TYR A 16 -6.735 9.738 0.486 1.00 0.00 O ATOM 198 CB TYR A 16 -8.010 8.079 -1.619 1.00 0.00 C ATOM 199 CG TYR A 16 -9.114 7.610 -0.699 1.00 0.00 C ATOM 200 CD1 TYR A 16 -8.882 7.424 0.658 1.00 0.00 C ATOM 201 CD2 TYR A 16 -10.389 7.352 -1.187 1.00 0.00 C ATOM 202 CE1 TYR A 16 -9.887 6.994 1.502 1.00 0.00 C ATOM 203 CE2 TYR A 16 -11.401 6.924 -0.350 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.145 6.746 0.994 1.00 0.00 C ATOM 205 OH TYR A 16 -12.150 6.319 1.831 1.00 0.00 O ATOM 0 H TYR A 16 -5.848 9.441 -2.284 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.732 10.051 -2.074 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.218 7.729 -2.630 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.071 7.620 -1.309 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.899 7.619 1.060 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.592 7.488 -2.239 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.689 6.853 2.554 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.387 6.730 -0.745 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.217 6.926 2.598 1.00 0.00 H new ATOM 215 N SER A 17 -8.566 11.012 0.188 1.00 0.00 N ATOM 216 CA SER A 17 -8.511 11.595 1.523 1.00 0.00 C ATOM 217 C SER A 17 -9.214 10.698 2.537 1.00 0.00 C ATOM 218 O SER A 17 -10.439 10.578 2.532 1.00 0.00 O ATOM 219 CB SER A 17 -9.154 12.984 1.522 1.00 0.00 C ATOM 220 OG SER A 17 -10.511 12.917 1.121 1.00 0.00 O ATOM 0 H SER A 17 -9.343 11.341 -0.384 1.00 0.00 H new ATOM 0 HA SER A 17 -7.463 11.687 1.810 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.087 13.420 2.519 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.605 13.642 0.849 1.00 0.00 H new ATOM 0 HG SER A 17 -10.900 13.817 1.130 1.00 0.00 H new ATOM 226 N ALA A 18 -8.429 10.069 3.405 1.00 0.00 N ATOM 227 CA ALA A 18 -8.975 9.184 4.427 1.00 0.00 C ATOM 228 C ALA A 18 -10.086 9.871 5.212 1.00 0.00 C ATOM 229 O ALA A 18 -9.937 11.013 5.649 1.00 0.00 O ATOM 230 CB ALA A 18 -7.872 8.719 5.366 1.00 0.00 C ATOM 0 H ALA A 18 -7.413 10.156 3.421 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.403 8.315 3.928 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.294 8.059 6.124 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.113 8.181 4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.418 9.584 5.850 1.00 0.00 H new ATOM 236 N HIS A 19 -11.202 9.169 5.387 1.00 0.00 N ATOM 237 CA HIS A 19 -12.340 9.713 6.120 1.00 0.00 C ATOM 238 C HIS A 19 -12.551 8.961 7.431 1.00 0.00 C ATOM 239 O HIS A 19 -13.139 9.491 8.374 1.00 0.00 O ATOM 240 CB HIS A 19 -13.606 9.639 5.266 1.00 0.00 C ATOM 241 CG HIS A 19 -13.490 10.361 3.959 1.00 0.00 C ATOM 242 ND1 HIS A 19 -13.076 11.672 3.858 1.00 0.00 N ATOM 243 CD2 HIS A 19 -13.734 9.946 2.694 1.00 0.00 C ATOM 244 CE1 HIS A 19 -13.073 12.034 2.587 1.00 0.00 C ATOM 245 NE2 HIS A 19 -13.468 11.004 1.860 1.00 0.00 N ATOM 0 H HIS A 19 -11.342 8.223 5.032 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.127 10.757 6.351 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -13.844 8.593 5.074 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.440 10.057 5.830 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -14.075 8.965 2.396 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -12.795 13.006 2.207 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -13.560 10.996 0.844 1.00 0.00 H new ATOM 254 N ARG A 20 -12.069 7.723 7.482 1.00 0.00 N ATOM 255 CA ARG A 20 -12.207 6.898 8.676 1.00 0.00 C ATOM 256 C ARG A 20 -10.840 6.542 9.252 1.00 0.00 C ATOM 257 O ARG A 20 -9.817 6.602 8.569 1.00 0.00 O ATOM 258 CB ARG A 20 -12.984 5.621 8.352 1.00 0.00 C ATOM 259 CG ARG A 20 -14.493 5.789 8.431 1.00 0.00 C ATOM 260 CD ARG A 20 -15.015 5.486 9.827 1.00 0.00 C ATOM 261 NE ARG A 20 -14.878 6.630 10.723 1.00 0.00 N ATOM 262 CZ ARG A 20 -15.524 7.779 10.552 1.00 0.00 C ATOM 263 NH1 ARG A 20 -16.347 7.934 9.524 1.00 0.00 N ATOM 264 NH2 ARG A 20 -15.347 8.775 11.411 1.00 0.00 N ATOM 0 H ARG A 20 -11.580 7.270 6.710 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.758 7.471 9.422 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.716 5.287 7.349 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.678 4.835 9.042 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.762 6.808 8.154 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.972 5.126 7.710 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -16.064 5.197 9.767 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.473 4.635 10.240 1.00 0.00 H new ATOM 0 HE ARG A 20 -14.252 6.543 11.524 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.486 7.170 8.862 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.841 8.817 9.395 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.715 8.659 12.203 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.843 9.656 11.279 1.00 0.00 H new ATOM 278 N PRO A 21 -10.820 6.162 10.538 1.00 0.00 N ATOM 279 CA PRO A 21 -9.585 5.789 11.234 1.00 0.00 C ATOM 280 C PRO A 21 -9.014 4.467 10.733 1.00 0.00 C ATOM 281 O PRO A 21 -8.008 3.981 11.248 1.00 0.00 O ATOM 282 CB PRO A 21 -10.026 5.662 12.694 1.00 0.00 C ATOM 283 CG PRO A 21 -11.480 5.349 12.625 1.00 0.00 C ATOM 284 CD PRO A 21 -12.001 6.067 11.411 1.00 0.00 C ATOM 0 HA PRO A 21 -8.791 6.519 11.076 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.475 4.873 13.207 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.846 6.586 13.244 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.644 4.275 12.543 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -11.994 5.683 13.526 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -12.810 5.514 10.934 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.394 7.052 11.664 1.00 0.00 H new ATOM 292 N GLU A 22 -9.663 3.891 9.726 1.00 0.00 N ATOM 293 CA GLU A 22 -9.219 2.624 9.156 1.00 0.00 C ATOM 294 C GLU A 22 -8.820 2.795 7.693 1.00 0.00 C ATOM 295 O GLU A 22 -8.067 1.990 7.147 1.00 0.00 O ATOM 296 CB GLU A 22 -10.322 1.571 9.276 1.00 0.00 C ATOM 297 CG GLU A 22 -11.543 1.868 8.421 1.00 0.00 C ATOM 298 CD GLU A 22 -12.480 0.681 8.310 1.00 0.00 C ATOM 299 OE1 GLU A 22 -11.999 -0.467 8.414 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.694 0.901 8.119 1.00 0.00 O ATOM 0 H GLU A 22 -10.498 4.281 9.288 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.345 2.290 9.716 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.918 0.599 8.992 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.629 1.496 10.319 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.083 2.714 8.847 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.220 2.166 7.423 1.00 0.00 H new ATOM 307 N GLU A 23 -9.333 3.849 7.066 1.00 0.00 N ATOM 308 CA GLU A 23 -9.032 4.125 5.666 1.00 0.00 C ATOM 309 C GLU A 23 -7.607 4.648 5.509 1.00 0.00 C ATOM 310 O GLU A 23 -7.023 5.187 6.450 1.00 0.00 O ATOM 311 CB GLU A 23 -10.025 5.141 5.098 1.00 0.00 C ATOM 312 CG GLU A 23 -11.438 4.600 4.960 1.00 0.00 C ATOM 313 CD GLU A 23 -12.432 5.664 4.538 1.00 0.00 C ATOM 314 OE1 GLU A 23 -12.001 6.803 4.261 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.641 5.358 4.485 1.00 0.00 O ATOM 0 H GLU A 23 -9.958 4.525 7.505 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.122 3.191 5.111 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.043 6.019 5.744 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.674 5.471 4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.444 3.792 4.228 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.753 4.171 5.911 1.00 0.00 H new ATOM 322 N LEU A 24 -7.051 4.484 4.313 1.00 0.00 N ATOM 323 CA LEU A 24 -5.694 4.938 4.031 1.00 0.00 C ATOM 324 C LEU A 24 -5.702 6.090 3.031 1.00 0.00 C ATOM 325 O LEU A 24 -6.395 6.038 2.015 1.00 0.00 O ATOM 326 CB LEU A 24 -4.851 3.783 3.489 1.00 0.00 C ATOM 327 CG LEU A 24 -3.356 3.838 3.804 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.657 2.585 3.297 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.728 5.084 3.196 1.00 0.00 C ATOM 0 H LEU A 24 -7.519 4.040 3.523 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.255 5.294 4.963 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.251 2.850 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.973 3.747 2.406 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.234 3.885 4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.594 2.642 3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.088 1.708 3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.788 2.507 2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.664 5.106 3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.861 5.068 2.114 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.209 5.972 3.607 1.00 0.00 H new ATOM 341 N ASP A 25 -4.927 7.128 3.326 1.00 0.00 N ATOM 342 CA ASP A 25 -4.842 8.292 2.452 1.00 0.00 C ATOM 343 C ASP A 25 -3.907 8.022 1.277 1.00 0.00 C ATOM 344 O ASP A 25 -2.698 7.867 1.455 1.00 0.00 O ATOM 345 CB ASP A 25 -4.356 9.511 3.236 1.00 0.00 C ATOM 346 CG ASP A 25 -3.023 9.269 3.916 1.00 0.00 C ATOM 347 OD1 ASP A 25 -2.781 8.126 4.358 1.00 0.00 O ATOM 348 OD2 ASP A 25 -2.221 10.222 4.006 1.00 0.00 O ATOM 0 H ASP A 25 -4.349 7.187 4.164 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.839 8.495 2.061 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.267 10.362 2.560 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.100 9.777 3.987 1.00 0.00 H new ATOM 353 N LEU A 26 -4.474 7.966 0.077 1.00 0.00 N ATOM 354 CA LEU A 26 -3.691 7.713 -1.128 1.00 0.00 C ATOM 355 C LEU A 26 -3.238 9.022 -1.767 1.00 0.00 C ATOM 356 O LEU A 26 -3.921 10.040 -1.668 1.00 0.00 O ATOM 357 CB LEU A 26 -4.511 6.899 -2.131 1.00 0.00 C ATOM 358 CG LEU A 26 -5.239 5.678 -1.568 1.00 0.00 C ATOM 359 CD1 LEU A 26 -6.066 5.004 -2.652 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.245 4.695 -0.965 1.00 0.00 C ATOM 0 H LEU A 26 -5.473 8.092 -0.088 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.806 7.143 -0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.249 7.559 -2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.846 6.565 -2.928 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.913 6.012 -0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.577 4.137 -2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.803 5.708 -3.038 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.411 4.683 -3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.781 3.832 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.546 4.366 -1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.695 5.182 -0.159 1.00 0.00 H new ATOM 372 N GLN A 27 -2.083 8.985 -2.424 1.00 0.00 N ATOM 373 CA GLN A 27 -1.540 10.168 -3.081 1.00 0.00 C ATOM 374 C GLN A 27 -1.054 9.835 -4.487 1.00 0.00 C ATOM 375 O GLN A 27 -0.086 9.095 -4.663 1.00 0.00 O ATOM 376 CB GLN A 27 -0.392 10.753 -2.257 1.00 0.00 C ATOM 377 CG GLN A 27 -0.817 11.241 -0.882 1.00 0.00 C ATOM 378 CD GLN A 27 0.077 12.346 -0.353 1.00 0.00 C ATOM 379 OE1 GLN A 27 1.052 12.733 -0.997 1.00 0.00 O ATOM 380 NE2 GLN A 27 -0.252 12.860 0.827 1.00 0.00 N ATOM 0 H GLN A 27 -1.506 8.149 -2.515 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.337 10.908 -3.158 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.383 9.996 -2.141 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.052 11.583 -2.806 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.844 11.602 -0.930 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.806 10.404 -0.184 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.069 12.509 1.326 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.312 13.606 1.234 1.00 0.00 H new ATOM 389 N LYS A 28 -1.733 10.385 -5.488 1.00 0.00 N ATOM 390 CA LYS A 28 -1.371 10.148 -6.881 1.00 0.00 C ATOM 391 C LYS A 28 0.144 10.087 -7.046 1.00 0.00 C ATOM 392 O LYS A 28 0.815 11.117 -7.103 1.00 0.00 O ATOM 393 CB LYS A 28 -1.948 11.249 -7.774 1.00 0.00 C ATOM 394 CG LYS A 28 -2.070 10.847 -9.233 1.00 0.00 C ATOM 395 CD LYS A 28 -0.784 11.118 -9.996 1.00 0.00 C ATOM 396 CE LYS A 28 -0.901 10.700 -11.453 1.00 0.00 C ATOM 397 NZ LYS A 28 -1.693 11.678 -12.249 1.00 0.00 N ATOM 0 H LYS A 28 -2.538 10.999 -5.361 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.791 9.188 -7.181 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.932 11.530 -7.400 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.315 12.133 -7.701 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.317 9.788 -9.300 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.891 11.396 -9.695 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.543 12.180 -9.939 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.039 10.579 -9.527 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.095 10.603 -11.884 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.371 9.718 -11.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.750 11.357 -13.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.652 11.752 -11.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.231 12.609 -12.214 1.00 0.00 H new ATOM 411 N GLY A 29 0.678 8.872 -7.124 1.00 0.00 N ATOM 412 CA GLY A 29 2.110 8.700 -7.284 1.00 0.00 C ATOM 413 C GLY A 29 2.799 8.333 -5.984 1.00 0.00 C ATOM 414 O GLY A 29 3.903 8.799 -5.706 1.00 0.00 O ATOM 0 H GLY A 29 0.144 8.004 -7.079 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.299 7.922 -8.024 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.542 9.622 -7.673 1.00 0.00 H new ATOM 418 N GLU A 30 2.144 7.496 -5.185 1.00 0.00 N ATOM 419 CA GLU A 30 2.699 7.070 -3.906 1.00 0.00 C ATOM 420 C GLU A 30 2.829 5.550 -3.848 1.00 0.00 C ATOM 421 O GLU A 30 1.887 4.824 -4.163 1.00 0.00 O ATOM 422 CB GLU A 30 1.821 7.562 -2.753 1.00 0.00 C ATOM 423 CG GLU A 30 0.717 6.591 -2.372 1.00 0.00 C ATOM 424 CD GLU A 30 -0.071 7.050 -1.160 1.00 0.00 C ATOM 425 OE1 GLU A 30 0.074 8.227 -0.771 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.831 6.232 -0.602 1.00 0.00 O ATOM 0 H GLU A 30 1.229 7.100 -5.401 1.00 0.00 H new ATOM 0 HA GLU A 30 3.693 7.507 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.449 7.745 -1.881 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.374 8.517 -3.030 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.039 6.468 -3.216 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.153 5.613 -2.168 1.00 0.00 H new ATOM 433 N GLY A 31 4.003 5.077 -3.443 1.00 0.00 N ATOM 434 CA GLY A 31 4.235 3.647 -3.352 1.00 0.00 C ATOM 435 C GLY A 31 3.714 3.056 -2.058 1.00 0.00 C ATOM 436 O GLY A 31 4.206 3.381 -0.977 1.00 0.00 O ATOM 0 H GLY A 31 4.798 5.658 -3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.754 3.150 -4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.304 3.450 -3.433 1.00 0.00 H new ATOM 440 N ILE A 32 2.714 2.188 -2.166 1.00 0.00 N ATOM 441 CA ILE A 32 2.125 1.551 -0.995 1.00 0.00 C ATOM 442 C ILE A 32 2.561 0.094 -0.883 1.00 0.00 C ATOM 443 O ILE A 32 2.763 -0.583 -1.891 1.00 0.00 O ATOM 444 CB ILE A 32 0.587 1.613 -1.034 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.117 3.058 -1.213 1.00 0.00 C ATOM 446 CG2 ILE A 32 0.000 1.014 0.236 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.276 3.174 -1.792 1.00 0.00 C ATOM 0 H ILE A 32 2.295 1.910 -3.053 1.00 0.00 H new ATOM 0 HA ILE A 32 2.481 2.102 -0.124 1.00 0.00 H new ATOM 0 HB ILE A 32 0.237 1.028 -1.885 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.143 3.562 -0.247 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.817 3.581 -1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.088 1.065 0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.311 -0.027 0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.356 1.574 1.101 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.543 4.226 -1.891 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.303 2.699 -2.773 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.987 2.680 -1.130 1.00 0.00 H new ATOM 459 N ARG A 33 2.703 -0.382 0.349 1.00 0.00 N ATOM 460 CA ARG A 33 3.115 -1.759 0.593 1.00 0.00 C ATOM 461 C ARG A 33 1.958 -2.581 1.154 1.00 0.00 C ATOM 462 O ARG A 33 1.648 -2.506 2.343 1.00 0.00 O ATOM 463 CB ARG A 33 4.298 -1.797 1.563 1.00 0.00 C ATOM 464 CG ARG A 33 5.187 -3.017 1.392 1.00 0.00 C ATOM 465 CD ARG A 33 6.308 -3.038 2.419 1.00 0.00 C ATOM 466 NE ARG A 33 7.316 -4.048 2.108 1.00 0.00 N ATOM 467 CZ ARG A 33 8.187 -4.515 2.996 1.00 0.00 C ATOM 468 NH1 ARG A 33 8.172 -4.065 4.243 1.00 0.00 N ATOM 469 NH2 ARG A 33 9.074 -5.434 2.638 1.00 0.00 N ATOM 0 H ARG A 33 2.539 0.165 1.194 1.00 0.00 H new ATOM 0 HA ARG A 33 3.420 -2.194 -0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.899 -0.898 1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.920 -1.774 2.585 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.587 -3.922 1.488 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.612 -3.021 0.388 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.780 -2.056 2.461 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.891 -3.234 3.407 1.00 0.00 H new ATOM 0 HE ARG A 33 7.353 -4.415 1.157 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.491 -3.359 4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.842 -4.425 4.923 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.088 -5.783 1.680 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.742 -5.791 3.321 1.00 0.00 H new ATOM 483 N VAL A 34 1.322 -3.366 0.290 1.00 0.00 N ATOM 484 CA VAL A 34 0.200 -4.202 0.698 1.00 0.00 C ATOM 485 C VAL A 34 0.644 -5.271 1.691 1.00 0.00 C ATOM 486 O VAL A 34 1.477 -6.121 1.374 1.00 0.00 O ATOM 487 CB VAL A 34 -0.460 -4.886 -0.514 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.322 -6.055 -0.063 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.283 -3.882 -1.308 1.00 0.00 C ATOM 0 H VAL A 34 1.565 -3.440 -0.698 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.527 -3.545 1.176 1.00 0.00 H new ATOM 0 HB VAL A 34 0.325 -5.273 -1.163 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.780 -6.526 -0.933 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.702 -6.784 0.460 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.102 -5.694 0.607 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.742 -4.382 -2.161 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.061 -3.464 -0.670 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.635 -3.080 -1.663 1.00 0.00 H new ATOM 499 N LEU A 35 0.083 -5.222 2.894 1.00 0.00 N ATOM 500 CA LEU A 35 0.420 -6.187 3.935 1.00 0.00 C ATOM 501 C LEU A 35 -0.638 -7.282 4.026 1.00 0.00 C ATOM 502 O LEU A 35 -0.388 -8.432 3.667 1.00 0.00 O ATOM 503 CB LEU A 35 0.558 -5.482 5.286 1.00 0.00 C ATOM 504 CG LEU A 35 1.095 -4.051 5.244 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.526 -3.234 6.394 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.616 -4.051 5.288 1.00 0.00 C ATOM 0 H LEU A 35 -0.607 -4.525 3.173 1.00 0.00 H new ATOM 0 HA LEU A 35 1.372 -6.648 3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.420 -5.468 5.768 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.216 -6.077 5.919 1.00 0.00 H new ATOM 0 HG LEU A 35 0.779 -3.591 4.308 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.919 -2.218 6.348 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.561 -3.206 6.318 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.812 -3.691 7.341 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.981 -3.024 5.257 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.953 -4.529 6.208 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.005 -4.600 4.430 1.00 0.00 H new ATOM 518 N GLY A 36 -1.822 -6.916 4.507 1.00 0.00 N ATOM 519 CA GLY A 36 -2.901 -7.878 4.635 1.00 0.00 C ATOM 520 C GLY A 36 -3.964 -7.702 3.568 1.00 0.00 C ATOM 521 O GLY A 36 -3.881 -6.792 2.743 1.00 0.00 O ATOM 0 H GLY A 36 -2.053 -5.970 4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.493 -8.887 4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.358 -7.778 5.619 1.00 0.00 H new ATOM 525 N LYS A 37 -4.965 -8.575 3.583 1.00 0.00 N ATOM 526 CA LYS A 37 -6.049 -8.514 2.609 1.00 0.00 C ATOM 527 C LYS A 37 -7.398 -8.368 3.306 1.00 0.00 C ATOM 528 O LYS A 37 -7.904 -9.318 3.904 1.00 0.00 O ATOM 529 CB LYS A 37 -6.048 -9.769 1.734 1.00 0.00 C ATOM 530 CG LYS A 37 -7.243 -9.861 0.801 1.00 0.00 C ATOM 531 CD LYS A 37 -7.115 -11.035 -0.155 1.00 0.00 C ATOM 532 CE LYS A 37 -8.465 -11.438 -0.727 1.00 0.00 C ATOM 533 NZ LYS A 37 -8.355 -12.612 -1.637 1.00 0.00 N ATOM 0 H LYS A 37 -5.049 -9.334 4.259 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.889 -7.640 1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.133 -9.788 1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.030 -10.650 2.376 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.156 -9.966 1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.334 -8.936 0.232 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.438 -10.771 -0.968 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.672 -11.883 0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.149 -11.674 0.088 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.895 -10.597 -1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.297 -12.855 -2.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.723 -12.379 -2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.969 -13.423 -1.112 1.00 0.00 H new ATOM 547 N TYR A 38 -7.975 -7.175 3.224 1.00 0.00 N ATOM 548 CA TYR A 38 -9.265 -6.905 3.848 1.00 0.00 C ATOM 549 C TYR A 38 -10.344 -7.828 3.289 1.00 0.00 C ATOM 550 O TYR A 38 -10.850 -8.704 3.990 1.00 0.00 O ATOM 551 CB TYR A 38 -9.665 -5.445 3.631 1.00 0.00 C ATOM 552 CG TYR A 38 -10.709 -4.951 4.607 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.443 -4.897 5.970 1.00 0.00 C ATOM 554 CD2 TYR A 38 -11.961 -4.540 4.167 1.00 0.00 C ATOM 555 CE1 TYR A 38 -11.394 -4.448 6.865 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.917 -4.088 5.055 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.629 -4.044 6.403 1.00 0.00 C ATOM 558 OH TYR A 38 -13.580 -3.595 7.291 1.00 0.00 O ATOM 0 H TYR A 38 -7.570 -6.379 2.731 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.169 -7.093 4.917 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.777 -4.818 3.713 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.045 -5.328 2.616 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.477 -5.211 6.335 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.191 -4.575 3.112 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -11.172 -4.413 7.921 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.885 -3.771 4.696 1.00 0.00 H new ATOM 0 HH TYR A 38 -14.393 -3.348 6.803 1.00 0.00 H new ATOM 568 N GLN A 39 -10.689 -7.624 2.022 1.00 0.00 N ATOM 569 CA GLN A 39 -11.708 -8.437 1.368 1.00 0.00 C ATOM 570 C GLN A 39 -11.691 -8.220 -0.142 1.00 0.00 C ATOM 571 O GLN A 39 -10.847 -7.493 -0.665 1.00 0.00 O ATOM 572 CB GLN A 39 -13.092 -8.106 1.928 1.00 0.00 C ATOM 573 CG GLN A 39 -13.612 -6.744 1.497 1.00 0.00 C ATOM 574 CD GLN A 39 -14.988 -6.441 2.057 1.00 0.00 C ATOM 575 OE1 GLN A 39 -15.126 -6.032 3.210 1.00 0.00 O ATOM 576 NE2 GLN A 39 -16.017 -6.641 1.241 1.00 0.00 N ATOM 0 H GLN A 39 -10.278 -6.903 1.428 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.485 -9.485 1.568 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.797 -8.873 1.608 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -13.053 -8.143 3.017 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -12.914 -5.973 1.822 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -13.649 -6.701 0.408 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.857 -6.981 0.293 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -16.967 -6.454 1.563 1.00 0.00 H new ATOM 585 N ASP A 40 -12.629 -8.856 -0.836 1.00 0.00 N ATOM 586 CA ASP A 40 -12.723 -8.731 -2.286 1.00 0.00 C ATOM 587 C ASP A 40 -12.958 -7.280 -2.693 1.00 0.00 C ATOM 588 O ASP A 40 -14.073 -6.771 -2.596 1.00 0.00 O ATOM 589 CB ASP A 40 -13.851 -9.614 -2.823 1.00 0.00 C ATOM 590 CG ASP A 40 -13.417 -11.053 -3.017 1.00 0.00 C ATOM 591 OD1 ASP A 40 -12.987 -11.682 -2.028 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.507 -11.551 -4.159 1.00 0.00 O ATOM 0 H ASP A 40 -13.334 -9.463 -0.418 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.777 -9.061 -2.716 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.694 -9.582 -2.133 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -14.202 -9.212 -3.773 1.00 0.00 H new ATOM 597 N GLY A 41 -11.898 -6.619 -3.148 1.00 0.00 N ATOM 598 CA GLY A 41 -12.010 -5.233 -3.562 1.00 0.00 C ATOM 599 C GLY A 41 -11.262 -4.290 -2.639 1.00 0.00 C ATOM 600 O GLY A 41 -10.909 -3.178 -3.031 1.00 0.00 O ATOM 0 H GLY A 41 -10.964 -7.019 -3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.623 -5.127 -4.576 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.062 -4.950 -3.591 1.00 0.00 H new ATOM 604 N TRP A 42 -11.022 -4.735 -1.411 1.00 0.00 N ATOM 605 CA TRP A 42 -10.314 -3.922 -0.429 1.00 0.00 C ATOM 606 C TRP A 42 -9.087 -4.655 0.102 1.00 0.00 C ATOM 607 O TRP A 42 -9.150 -5.845 0.414 1.00 0.00 O ATOM 608 CB TRP A 42 -11.244 -3.556 0.728 1.00 0.00 C ATOM 609 CG TRP A 42 -12.360 -2.640 0.326 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.623 -3.001 -0.047 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.312 -1.210 0.256 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.363 -1.882 -0.346 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.582 -0.771 -0.167 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.321 -0.259 0.510 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.884 0.577 -0.341 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.622 1.079 0.337 1.00 0.00 C ATOM 617 CH2 TRP A 42 -12.894 1.487 -0.084 1.00 0.00 C ATOM 0 H TRP A 42 -11.307 -5.654 -1.072 1.00 0.00 H new ATOM 0 HA TRP A 42 -9.983 -3.008 -0.923 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.666 -4.469 1.148 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.661 -3.082 1.517 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -13.987 -4.016 -0.099 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.336 -1.879 -0.652 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.337 -0.564 0.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.864 0.893 -0.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.863 1.823 0.530 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.098 2.540 -0.208 1.00 0.00 H new ATOM 628 N LEU A 43 -7.972 -3.940 0.201 1.00 0.00 N ATOM 629 CA LEU A 43 -6.730 -4.523 0.695 1.00 0.00 C ATOM 630 C LEU A 43 -6.080 -3.619 1.738 1.00 0.00 C ATOM 631 O LEU A 43 -6.349 -2.419 1.789 1.00 0.00 O ATOM 632 CB LEU A 43 -5.760 -4.764 -0.464 1.00 0.00 C ATOM 633 CG LEU A 43 -6.361 -5.392 -1.722 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.407 -5.247 -2.898 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.693 -6.857 -1.480 1.00 0.00 C ATOM 0 H LEU A 43 -7.903 -2.955 -0.054 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.968 -5.477 1.166 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.309 -3.810 -0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.955 -5.408 -0.110 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.285 -4.866 -1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.851 -5.700 -3.785 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.219 -4.190 -3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.467 -5.748 -2.667 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.120 -7.288 -2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.784 -7.397 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.413 -6.937 -0.666 1.00 0.00 H new ATOM 647 N LYS A 44 -5.221 -4.203 2.566 1.00 0.00 N ATOM 648 CA LYS A 44 -4.529 -3.451 3.606 1.00 0.00 C ATOM 649 C LYS A 44 -3.053 -3.278 3.262 1.00 0.00 C ATOM 650 O LYS A 44 -2.350 -4.251 2.992 1.00 0.00 O ATOM 651 CB LYS A 44 -4.669 -4.159 4.956 1.00 0.00 C ATOM 652 CG LYS A 44 -3.776 -3.583 6.041 1.00 0.00 C ATOM 653 CD LYS A 44 -4.216 -4.034 7.423 1.00 0.00 C ATOM 654 CE LYS A 44 -3.879 -2.995 8.482 1.00 0.00 C ATOM 655 NZ LYS A 44 -4.321 -3.423 9.839 1.00 0.00 N ATOM 0 H LYS A 44 -4.987 -5.195 2.537 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.987 -2.464 3.671 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.707 -4.099 5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.436 -5.216 4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.745 -3.892 5.867 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.795 -2.494 5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.290 -4.219 7.422 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.731 -4.978 7.671 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.803 -2.819 8.489 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.355 -2.048 8.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.073 -2.689 10.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.351 -3.566 9.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.847 -4.313 10.094 1.00 0.00 H new ATOM 669 N GLY A 45 -2.589 -2.032 3.274 1.00 0.00 N ATOM 670 CA GLY A 45 -1.199 -1.755 2.963 1.00 0.00 C ATOM 671 C GLY A 45 -0.684 -0.513 3.663 1.00 0.00 C ATOM 672 O GLY A 45 -1.467 0.311 4.136 1.00 0.00 O ATOM 0 H GLY A 45 -3.151 -1.210 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.588 -2.610 3.251 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.088 -1.633 1.885 1.00 0.00 H new ATOM 676 N LEU A 46 0.636 -0.378 3.730 1.00 0.00 N ATOM 677 CA LEU A 46 1.255 0.772 4.379 1.00 0.00 C ATOM 678 C LEU A 46 1.914 1.688 3.352 1.00 0.00 C ATOM 679 O LEU A 46 2.846 1.286 2.656 1.00 0.00 O ATOM 680 CB LEU A 46 2.291 0.308 5.404 1.00 0.00 C ATOM 681 CG LEU A 46 3.190 1.397 5.991 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.310 1.744 5.022 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.374 2.635 6.332 1.00 0.00 C ATOM 0 H LEU A 46 1.298 -1.051 3.343 1.00 0.00 H new ATOM 0 HA LEU A 46 0.473 1.333 4.890 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.767 -0.183 6.224 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.925 -0.444 4.935 1.00 0.00 H new ATOM 0 HG LEU A 46 3.637 1.017 6.910 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.940 2.521 5.457 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.911 0.856 4.828 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.883 2.105 4.086 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.030 3.400 6.749 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.898 3.017 5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.608 2.376 7.063 1.00 0.00 H new ATOM 695 N SER A 47 1.424 2.920 3.265 1.00 0.00 N ATOM 696 CA SER A 47 1.964 3.893 2.322 1.00 0.00 C ATOM 697 C SER A 47 3.433 4.178 2.618 1.00 0.00 C ATOM 698 O SER A 47 3.776 4.687 3.686 1.00 0.00 O ATOM 699 CB SER A 47 1.159 5.192 2.380 1.00 0.00 C ATOM 700 OG SER A 47 1.456 6.026 1.274 1.00 0.00 O ATOM 0 H SER A 47 0.654 3.269 3.836 1.00 0.00 H new ATOM 0 HA SER A 47 1.888 3.472 1.320 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.093 4.963 2.391 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.381 5.720 3.307 1.00 0.00 H new ATOM 0 HG SER A 47 1.328 6.964 1.528 1.00 0.00 H new ATOM 706 N LEU A 48 4.297 3.846 1.665 1.00 0.00 N ATOM 707 CA LEU A 48 5.731 4.066 1.822 1.00 0.00 C ATOM 708 C LEU A 48 6.077 5.543 1.654 1.00 0.00 C ATOM 709 O LEU A 48 7.209 5.958 1.903 1.00 0.00 O ATOM 710 CB LEU A 48 6.509 3.230 0.805 1.00 0.00 C ATOM 711 CG LEU A 48 6.137 1.748 0.729 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.483 1.180 -0.638 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.840 0.965 1.828 1.00 0.00 C ATOM 0 H LEU A 48 4.030 3.424 0.776 1.00 0.00 H new ATOM 0 HA LEU A 48 6.013 3.758 2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.367 3.671 -0.182 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.571 3.306 1.039 1.00 0.00 H new ATOM 0 HG LEU A 48 5.061 1.655 0.876 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.211 0.125 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.933 1.722 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.553 1.285 -0.815 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.564 -0.087 1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.919 1.065 1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.541 1.355 2.801 1.00 0.00 H new ATOM 725 N LEU A 49 5.094 6.331 1.231 1.00 0.00 N ATOM 726 CA LEU A 49 5.293 7.762 1.032 1.00 0.00 C ATOM 727 C LEU A 49 4.857 8.549 2.263 1.00 0.00 C ATOM 728 O LEU A 49 5.603 9.383 2.777 1.00 0.00 O ATOM 729 CB LEU A 49 4.515 8.239 -0.195 1.00 0.00 C ATOM 730 CG LEU A 49 4.341 9.752 -0.333 1.00 0.00 C ATOM 731 CD1 LEU A 49 4.241 10.147 -1.798 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.111 10.219 0.432 1.00 0.00 C ATOM 0 H LEU A 49 4.152 6.003 1.019 1.00 0.00 H new ATOM 0 HA LEU A 49 6.357 7.937 0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.020 7.869 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.527 7.780 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 49 5.217 10.239 0.094 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.118 11.227 -1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.151 9.847 -2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.383 9.650 -2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.003 11.298 0.323 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.225 9.723 0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.223 9.971 1.487 1.00 0.00 H new ATOM 744 N THR A 50 3.644 8.277 2.734 1.00 0.00 N ATOM 745 CA THR A 50 3.108 8.958 3.906 1.00 0.00 C ATOM 746 C THR A 50 3.464 8.212 5.186 1.00 0.00 C ATOM 747 O THR A 50 3.851 8.819 6.184 1.00 0.00 O ATOM 748 CB THR A 50 1.577 9.106 3.819 1.00 0.00 C ATOM 749 OG1 THR A 50 1.006 7.936 3.223 1.00 0.00 O ATOM 750 CG2 THR A 50 1.197 10.333 3.004 1.00 0.00 C ATOM 0 H THR A 50 3.014 7.589 2.321 1.00 0.00 H new ATOM 0 HA THR A 50 3.560 9.950 3.930 1.00 0.00 H new ATOM 0 HB THR A 50 1.187 9.226 4.830 1.00 0.00 H new ATOM 0 HG1 THR A 50 0.032 8.037 3.172 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.111 10.416 2.957 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.609 11.225 3.476 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.598 10.238 1.995 1.00 0.00 H new ATOM 758 N GLY A 51 3.330 6.889 5.152 1.00 0.00 N ATOM 759 CA GLY A 51 3.641 6.081 6.316 1.00 0.00 C ATOM 760 C GLY A 51 2.411 5.747 7.136 1.00 0.00 C ATOM 761 O GLY A 51 2.493 5.591 8.355 1.00 0.00 O ATOM 0 H GLY A 51 3.011 6.363 4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.122 5.157 5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.358 6.612 6.942 1.00 0.00 H new ATOM 765 N ARG A 52 1.268 5.638 6.467 1.00 0.00 N ATOM 766 CA ARG A 52 0.015 5.324 7.143 1.00 0.00 C ATOM 767 C ARG A 52 -0.529 3.975 6.679 1.00 0.00 C ATOM 768 O ARG A 52 -0.340 3.579 5.529 1.00 0.00 O ATOM 769 CB ARG A 52 -1.020 6.420 6.881 1.00 0.00 C ATOM 770 CG ARG A 52 -0.495 7.824 7.127 1.00 0.00 C ATOM 771 CD ARG A 52 -1.629 8.813 7.347 1.00 0.00 C ATOM 772 NE ARG A 52 -1.228 9.926 8.203 1.00 0.00 N ATOM 773 CZ ARG A 52 -0.413 10.899 7.810 1.00 0.00 C ATOM 774 NH1 ARG A 52 0.083 10.896 6.580 1.00 0.00 N ATOM 775 NH2 ARG A 52 -0.095 11.878 8.647 1.00 0.00 N ATOM 0 H ARG A 52 1.184 5.762 5.458 1.00 0.00 H new ATOM 0 HA ARG A 52 0.213 5.269 8.214 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.363 6.345 5.849 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.887 6.249 7.518 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.160 7.821 7.998 1.00 0.00 H new ATOM 0 HG3 ARG A 52 0.107 8.143 6.276 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.965 9.199 6.385 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.477 8.297 7.797 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.594 9.958 9.155 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -0.161 10.146 5.934 1.00 0.00 H new ATOM 0 HH12 ARG A 52 0.708 11.644 6.280 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.476 11.884 9.593 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.531 12.625 8.344 1.00 0.00 H new ATOM 789 N THR A 53 -1.204 3.273 7.584 1.00 0.00 N ATOM 790 CA THR A 53 -1.774 1.968 7.269 1.00 0.00 C ATOM 791 C THR A 53 -3.297 2.018 7.271 1.00 0.00 C ATOM 792 O THR A 53 -3.914 2.398 8.266 1.00 0.00 O ATOM 793 CB THR A 53 -1.305 0.895 8.269 1.00 0.00 C ATOM 794 OG1 THR A 53 0.087 1.067 8.556 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.545 -0.502 7.716 1.00 0.00 C ATOM 0 H THR A 53 -1.369 3.586 8.541 1.00 0.00 H new ATOM 0 HA THR A 53 -1.424 1.702 6.271 1.00 0.00 H new ATOM 0 HB THR A 53 -1.881 1.009 9.187 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.377 0.382 9.194 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.206 -1.243 8.440 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.609 -0.640 7.527 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.992 -0.625 6.785 1.00 0.00 H new ATOM 803 N GLY A 54 -3.899 1.632 6.150 1.00 0.00 N ATOM 804 CA GLY A 54 -5.347 1.640 6.045 1.00 0.00 C ATOM 805 C GLY A 54 -5.853 0.729 4.945 1.00 0.00 C ATOM 806 O GLY A 54 -5.065 0.077 4.258 1.00 0.00 O ATOM 0 H GLY A 54 -3.410 1.314 5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.779 1.330 6.997 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.689 2.658 5.856 1.00 0.00 H new ATOM 810 N ILE A 55 -7.170 0.682 4.777 1.00 0.00 N ATOM 811 CA ILE A 55 -7.780 -0.157 3.753 1.00 0.00 C ATOM 812 C ILE A 55 -8.087 0.647 2.494 1.00 0.00 C ATOM 813 O ILE A 55 -8.814 1.640 2.541 1.00 0.00 O ATOM 814 CB ILE A 55 -9.079 -0.811 4.260 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.979 0.236 4.920 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.760 -1.934 5.236 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.373 -0.269 5.220 1.00 0.00 C ATOM 0 H ILE A 55 -7.835 1.215 5.337 1.00 0.00 H new ATOM 0 HA ILE A 55 -7.058 -0.939 3.515 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.611 -1.236 3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.515 0.570 5.848 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.049 1.106 4.268 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.688 -2.387 5.586 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.154 -2.689 4.736 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.210 -1.532 6.086 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.955 0.526 5.687 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.856 -0.576 4.292 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.313 -1.121 5.897 1.00 0.00 H new ATOM 829 N PHE A 56 -7.530 0.211 1.369 1.00 0.00 N ATOM 830 CA PHE A 56 -7.745 0.890 0.097 1.00 0.00 C ATOM 831 C PHE A 56 -8.293 -0.076 -0.950 1.00 0.00 C ATOM 832 O PHE A 56 -8.081 -1.287 -0.885 1.00 0.00 O ATOM 833 CB PHE A 56 -6.438 1.512 -0.401 1.00 0.00 C ATOM 834 CG PHE A 56 -5.248 0.609 -0.244 1.00 0.00 C ATOM 835 CD1 PHE A 56 -5.092 -0.502 -1.057 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.284 0.872 0.716 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.998 -1.335 -0.916 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.187 0.044 0.862 1.00 0.00 C ATOM 839 CZ PHE A 56 -3.045 -1.061 0.046 1.00 0.00 C ATOM 0 H PHE A 56 -6.926 -0.609 1.313 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.478 1.681 0.255 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.548 1.776 -1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.255 2.439 0.143 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.835 -0.720 -1.810 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.391 1.734 1.358 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.888 -2.198 -1.556 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.442 0.261 1.613 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.190 -1.710 0.160 1.00 0.00 H new ATOM 849 N PRO A 57 -9.016 0.472 -1.938 1.00 0.00 N ATOM 850 CA PRO A 57 -9.610 -0.323 -3.017 1.00 0.00 C ATOM 851 C PRO A 57 -8.559 -0.888 -3.967 1.00 0.00 C ATOM 852 O PRO A 57 -7.699 -0.160 -4.461 1.00 0.00 O ATOM 853 CB PRO A 57 -10.504 0.683 -3.747 1.00 0.00 C ATOM 854 CG PRO A 57 -9.893 2.011 -3.460 1.00 0.00 C ATOM 855 CD PRO A 57 -9.309 1.908 -2.078 1.00 0.00 C ATOM 0 HA PRO A 57 -10.145 -1.192 -2.636 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.532 0.483 -4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.532 0.634 -3.387 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.123 2.253 -4.192 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.640 2.803 -3.510 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.409 2.514 -1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -10.011 2.251 -1.318 1.00 0.00 H new ATOM 863 N SER A 58 -8.635 -2.192 -4.218 1.00 0.00 N ATOM 864 CA SER A 58 -7.688 -2.855 -5.106 1.00 0.00 C ATOM 865 C SER A 58 -7.631 -2.156 -6.460 1.00 0.00 C ATOM 866 O SER A 58 -6.591 -2.136 -7.118 1.00 0.00 O ATOM 867 CB SER A 58 -8.075 -4.324 -5.293 1.00 0.00 C ATOM 868 OG SER A 58 -9.232 -4.447 -6.102 1.00 0.00 O ATOM 0 H SER A 58 -9.342 -2.809 -3.819 1.00 0.00 H new ATOM 0 HA SER A 58 -6.700 -2.802 -4.648 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.248 -4.866 -5.751 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.257 -4.782 -4.321 1.00 0.00 H new ATOM 0 HG SER A 58 -9.458 -5.395 -6.208 1.00 0.00 H new ATOM 874 N ASP A 59 -8.758 -1.583 -6.871 1.00 0.00 N ATOM 875 CA ASP A 59 -8.838 -0.881 -8.147 1.00 0.00 C ATOM 876 C ASP A 59 -7.890 0.314 -8.170 1.00 0.00 C ATOM 877 O ASP A 59 -7.491 0.783 -9.236 1.00 0.00 O ATOM 878 CB ASP A 59 -10.271 -0.416 -8.408 1.00 0.00 C ATOM 879 CG ASP A 59 -11.176 -1.549 -8.851 1.00 0.00 C ATOM 880 OD1 ASP A 59 -11.762 -2.217 -7.974 1.00 0.00 O ATOM 881 OD2 ASP A 59 -11.297 -1.768 -10.075 1.00 0.00 O ATOM 0 H ASP A 59 -9.628 -1.591 -6.339 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.540 -1.573 -8.934 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.675 0.034 -7.501 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.264 0.360 -9.173 1.00 0.00 H new ATOM 886 N TYR A 60 -7.534 0.803 -6.987 1.00 0.00 N ATOM 887 CA TYR A 60 -6.635 1.946 -6.871 1.00 0.00 C ATOM 888 C TYR A 60 -5.180 1.491 -6.818 1.00 0.00 C ATOM 889 O TYR A 60 -4.265 2.262 -7.109 1.00 0.00 O ATOM 890 CB TYR A 60 -6.973 2.762 -5.622 1.00 0.00 C ATOM 891 CG TYR A 60 -8.134 3.711 -5.815 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.349 3.261 -6.316 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.016 5.058 -5.494 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.412 4.125 -6.495 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.074 5.929 -5.668 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.270 5.458 -6.169 1.00 0.00 C ATOM 897 OH TYR A 60 -11.327 6.322 -6.343 1.00 0.00 O ATOM 0 H TYR A 60 -7.854 0.426 -6.095 1.00 0.00 H new ATOM 0 HA TYR A 60 -6.768 2.573 -7.753 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.204 2.080 -4.804 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.094 3.333 -5.322 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.465 2.218 -6.570 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.081 5.430 -5.102 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.349 3.759 -6.888 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -8.965 6.973 -5.413 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.062 7.223 -6.065 1.00 0.00 H new ATOM 907 N VAL A 61 -4.973 0.233 -6.442 1.00 0.00 N ATOM 908 CA VAL A 61 -3.630 -0.327 -6.352 1.00 0.00 C ATOM 909 C VAL A 61 -3.393 -1.366 -7.441 1.00 0.00 C ATOM 910 O VAL A 61 -4.276 -2.166 -7.753 1.00 0.00 O ATOM 911 CB VAL A 61 -3.384 -0.975 -4.976 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.366 0.082 -3.883 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.439 -2.033 -4.690 1.00 0.00 C ATOM 0 H VAL A 61 -5.719 -0.418 -6.195 1.00 0.00 H new ATOM 0 HA VAL A 61 -2.933 0.500 -6.486 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.409 -1.462 -4.992 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.191 -0.395 -2.919 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.570 0.799 -4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.324 0.601 -3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.250 -2.481 -3.714 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.427 -1.572 -4.693 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.397 -2.806 -5.458 1.00 0.00 H new