USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 372 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 74 THR OG1 : rot 180:sc= 0.383 USER MOD Set 1.2: A 77 GLN : amide:sc= 0.269 K(o=0.65,f=-2.3!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -164:sc= 2.42 (180deg=1.66) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -157:sc= 1.24 (180deg=-0.258) USER MOD Single : A 57 GLN : amide:sc= 0.295 X(o=0.3,f=-0.15) USER MOD Single : A 58 ASN : amide:sc= 0.811 K(o=0.81,f=-0.015) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.0502 USER MOD Single : A 64 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0719) USER MOD Single : A 68 ASN : amide:sc= 0.956 K(o=0.96,f=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 CYS SG : rot 83:sc= 0.148 USER MOD Single : A 79 GLN : amide:sc= 0.139 X(o=0.14,f=0) USER MOD Single : A 80 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.053) USER MOD Single : A 83 GLN : amide:sc= -0.42 X(o=-0.42,f=0) USER MOD Single : A 84 LYS NZ :NH3+ -171:sc= -0.0027 (180deg=-0.146) USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 43 13.590 -9.401 -12.728 1.00 0.00 N ATOM 90 CA TRP A 43 14.568 -8.931 -13.711 1.00 0.00 C ATOM 91 C TRP A 43 14.008 -9.043 -15.134 1.00 0.00 C ATOM 92 O TRP A 43 12.852 -9.425 -15.333 1.00 0.00 O ATOM 93 CB TRP A 43 15.881 -9.719 -13.570 1.00 0.00 C ATOM 94 CG TRP A 43 16.719 -9.329 -12.400 1.00 0.00 C ATOM 95 CD1 TRP A 43 16.356 -9.399 -11.113 1.00 0.00 C ATOM 96 CD2 TRP A 43 18.070 -8.797 -12.393 1.00 0.00 C ATOM 97 NE1 TRP A 43 17.360 -8.954 -10.293 1.00 0.00 N ATOM 98 CE2 TRP A 43 18.459 -8.559 -11.039 1.00 0.00 C ATOM 99 CE3 TRP A 43 19.011 -8.489 -13.394 1.00 0.00 C ATOM 100 CZ2 TRP A 43 19.713 -8.036 -10.705 1.00 0.00 C ATOM 101 CZ3 TRP A 43 20.267 -7.952 -13.068 1.00 0.00 C ATOM 102 CH2 TRP A 43 20.621 -7.727 -11.726 1.00 0.00 C ATOM 0 HA TRP A 43 14.776 -7.878 -13.519 1.00 0.00 H new ATOM 0 HB2 TRP A 43 15.645 -10.780 -13.493 1.00 0.00 H new ATOM 0 HB3 TRP A 43 16.467 -9.588 -14.479 1.00 0.00 H new ATOM 0 HD1 TRP A 43 15.398 -9.759 -10.767 1.00 0.00 H new ATOM 0 HE1 TRP A 43 17.306 -8.918 -9.275 1.00 0.00 H new ATOM 0 HE3 TRP A 43 18.763 -8.669 -14.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 19.978 -7.872 -9.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 20.967 -7.710 -13.854 1.00 0.00 H new ATOM 0 HH2 TRP A 43 21.590 -7.317 -11.483 1.00 0.00 H new ATOM 113 N THR A 44 14.848 -8.696 -16.119 1.00 0.00 N ATOM 114 CA THR A 44 14.487 -8.745 -17.526 1.00 0.00 C ATOM 115 C THR A 44 15.691 -9.259 -18.317 1.00 0.00 C ATOM 116 O THR A 44 16.830 -9.099 -17.880 1.00 0.00 O ATOM 117 CB THR A 44 14.074 -7.338 -17.990 1.00 0.00 C ATOM 118 OG1 THR A 44 13.073 -6.836 -17.129 1.00 0.00 O ATOM 119 CG2 THR A 44 13.525 -7.391 -19.418 1.00 0.00 C ATOM 0 H THR A 44 15.801 -8.373 -15.952 1.00 0.00 H new ATOM 0 HA THR A 44 13.645 -9.417 -17.690 1.00 0.00 H new ATOM 0 HB THR A 44 14.948 -6.688 -17.966 1.00 0.00 H new ATOM 0 HG1 THR A 44 12.809 -5.939 -17.422 1.00 0.00 H new ATOM 0 HG21 THR A 44 13.236 -6.389 -19.734 1.00 0.00 H new ATOM 0 HG22 THR A 44 14.293 -7.776 -20.089 1.00 0.00 H new ATOM 0 HG23 THR A 44 12.654 -8.046 -19.449 1.00 0.00 H new ATOM 127 N ARG A 45 15.431 -9.880 -19.478 1.00 0.00 N ATOM 128 CA ARG A 45 16.479 -10.442 -20.327 1.00 0.00 C ATOM 129 C ARG A 45 17.627 -9.445 -20.521 1.00 0.00 C ATOM 130 O ARG A 45 18.791 -9.830 -20.474 1.00 0.00 O ATOM 131 CB ARG A 45 15.869 -10.833 -21.679 1.00 0.00 C ATOM 132 CG ARG A 45 16.923 -11.538 -22.544 1.00 0.00 C ATOM 133 CD ARG A 45 16.302 -11.964 -23.878 1.00 0.00 C ATOM 134 NE ARG A 45 15.314 -13.034 -23.685 1.00 0.00 N ATOM 135 CZ ARG A 45 14.607 -13.572 -24.695 1.00 0.00 C ATOM 136 NH1 ARG A 45 14.784 -13.133 -25.950 1.00 0.00 N ATOM 137 NH2 ARG A 45 13.724 -14.548 -24.447 1.00 0.00 N ATOM 0 H ARG A 45 14.489 -10.004 -19.849 1.00 0.00 H new ATOM 0 HA ARG A 45 16.894 -11.326 -19.843 1.00 0.00 H new ATOM 0 HB2 ARG A 45 15.013 -11.491 -21.525 1.00 0.00 H new ATOM 0 HB3 ARG A 45 15.500 -9.945 -22.192 1.00 0.00 H new ATOM 0 HG2 ARG A 45 17.766 -10.870 -22.722 1.00 0.00 H new ATOM 0 HG3 ARG A 45 17.313 -12.410 -22.019 1.00 0.00 H new ATOM 0 HD2 ARG A 45 15.825 -11.106 -24.351 1.00 0.00 H new ATOM 0 HD3 ARG A 45 17.085 -12.306 -24.554 1.00 0.00 H new ATOM 0 HE ARG A 45 15.157 -13.386 -22.741 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.456 -12.390 -26.140 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.247 -13.543 -26.714 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.588 -14.883 -23.493 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.187 -14.957 -25.212 1.00 0.00 H new ATOM 151 N GLU A 46 17.295 -8.167 -20.743 1.00 0.00 N ATOM 152 CA GLU A 46 18.297 -7.133 -20.958 1.00 0.00 C ATOM 153 C GLU A 46 19.255 -7.059 -19.764 1.00 0.00 C ATOM 154 O GLU A 46 20.465 -7.223 -19.925 1.00 0.00 O ATOM 155 CB GLU A 46 17.592 -5.787 -21.168 1.00 0.00 C ATOM 156 CG GLU A 46 18.603 -4.737 -21.645 1.00 0.00 C ATOM 157 CD GLU A 46 18.253 -3.357 -21.101 1.00 0.00 C ATOM 158 OE1 GLU A 46 17.135 -2.895 -21.407 1.00 0.00 O ATOM 159 OE2 GLU A 46 19.113 -2.792 -20.387 1.00 0.00 O ATOM 0 H GLU A 46 16.333 -7.830 -20.777 1.00 0.00 H new ATOM 0 HA GLU A 46 18.884 -7.375 -21.844 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.794 -5.895 -21.902 1.00 0.00 H new ATOM 0 HB3 GLU A 46 17.127 -5.461 -20.237 1.00 0.00 H new ATOM 0 HG2 GLU A 46 19.605 -5.017 -21.319 1.00 0.00 H new ATOM 0 HG3 GLU A 46 18.618 -4.710 -22.735 1.00 0.00 H new ATOM 166 N GLU A 47 18.710 -6.804 -18.568 1.00 0.00 N ATOM 167 CA GLU A 47 19.513 -6.670 -17.361 1.00 0.00 C ATOM 168 C GLU A 47 20.294 -7.960 -17.094 1.00 0.00 C ATOM 169 O GLU A 47 21.447 -7.903 -16.678 1.00 0.00 O ATOM 170 CB GLU A 47 18.599 -6.322 -16.180 1.00 0.00 C ATOM 171 CG GLU A 47 19.401 -5.616 -15.080 1.00 0.00 C ATOM 172 CD GLU A 47 19.351 -4.103 -15.252 1.00 0.00 C ATOM 173 OE1 GLU A 47 19.949 -3.620 -16.238 1.00 0.00 O ATOM 174 OE2 GLU A 47 18.713 -3.459 -14.391 1.00 0.00 O ATOM 0 H GLU A 47 17.708 -6.687 -18.417 1.00 0.00 H new ATOM 0 HA GLU A 47 20.237 -5.866 -17.492 1.00 0.00 H new ATOM 0 HB2 GLU A 47 17.786 -5.679 -16.517 1.00 0.00 H new ATOM 0 HB3 GLU A 47 18.144 -7.229 -15.783 1.00 0.00 H new ATOM 0 HG2 GLU A 47 19.002 -5.888 -14.103 1.00 0.00 H new ATOM 0 HG3 GLU A 47 20.437 -5.954 -15.106 1.00 0.00 H new ATOM 181 N ASP A 48 19.669 -9.121 -17.336 1.00 0.00 N ATOM 182 CA ASP A 48 20.323 -10.408 -17.127 1.00 0.00 C ATOM 183 C ASP A 48 21.524 -10.542 -18.064 1.00 0.00 C ATOM 184 O ASP A 48 22.591 -10.987 -17.646 1.00 0.00 O ATOM 185 CB ASP A 48 19.321 -11.544 -17.372 1.00 0.00 C ATOM 186 CG ASP A 48 18.295 -11.640 -16.247 1.00 0.00 C ATOM 187 OD1 ASP A 48 18.693 -11.413 -15.086 1.00 0.00 O ATOM 188 OD2 ASP A 48 17.126 -11.946 -16.568 1.00 0.00 O ATOM 0 H ASP A 48 18.710 -9.189 -17.677 1.00 0.00 H new ATOM 0 HA ASP A 48 20.678 -10.469 -16.098 1.00 0.00 H new ATOM 0 HB2 ASP A 48 18.808 -11.380 -18.320 1.00 0.00 H new ATOM 0 HB3 ASP A 48 19.856 -12.490 -17.459 1.00 0.00 H new ATOM 193 N GLU A 49 21.349 -10.155 -19.333 1.00 0.00 N ATOM 194 CA GLU A 49 22.418 -10.224 -20.316 1.00 0.00 C ATOM 195 C GLU A 49 23.568 -9.313 -19.886 1.00 0.00 C ATOM 196 O GLU A 49 24.730 -9.720 -19.908 1.00 0.00 O ATOM 197 CB GLU A 49 21.868 -9.814 -21.688 1.00 0.00 C ATOM 198 CG GLU A 49 22.961 -9.957 -22.752 1.00 0.00 C ATOM 199 CD GLU A 49 22.441 -9.576 -24.136 1.00 0.00 C ATOM 200 OE1 GLU A 49 21.207 -9.436 -24.267 1.00 0.00 O ATOM 201 OE2 GLU A 49 23.296 -9.431 -25.039 1.00 0.00 O ATOM 0 H GLU A 49 20.469 -9.790 -19.697 1.00 0.00 H new ATOM 0 HA GLU A 49 22.800 -11.242 -20.386 1.00 0.00 H new ATOM 0 HB2 GLU A 49 21.012 -10.437 -21.947 1.00 0.00 H new ATOM 0 HB3 GLU A 49 21.514 -8.784 -21.654 1.00 0.00 H new ATOM 0 HG2 GLU A 49 23.809 -9.323 -22.493 1.00 0.00 H new ATOM 0 HG3 GLU A 49 23.324 -10.985 -22.768 1.00 0.00 H new ATOM 208 N LYS A 50 23.241 -8.078 -19.490 1.00 0.00 N ATOM 209 CA LYS A 50 24.240 -7.122 -19.041 1.00 0.00 C ATOM 210 C LYS A 50 24.966 -7.677 -17.814 1.00 0.00 C ATOM 211 O LYS A 50 26.188 -7.583 -17.722 1.00 0.00 O ATOM 212 CB LYS A 50 23.560 -5.788 -18.718 1.00 0.00 C ATOM 213 CG LYS A 50 23.135 -5.093 -20.020 1.00 0.00 C ATOM 214 CD LYS A 50 21.880 -4.243 -19.785 1.00 0.00 C ATOM 215 CE LYS A 50 22.191 -3.067 -18.857 1.00 0.00 C ATOM 216 NZ LYS A 50 20.948 -2.394 -18.437 1.00 0.00 N ATOM 0 H LYS A 50 22.285 -7.723 -19.474 1.00 0.00 H new ATOM 0 HA LYS A 50 24.975 -6.955 -19.829 1.00 0.00 H new ATOM 0 HB2 LYS A 50 22.690 -5.957 -18.084 1.00 0.00 H new ATOM 0 HB3 LYS A 50 24.242 -5.148 -18.159 1.00 0.00 H new ATOM 0 HG2 LYS A 50 23.946 -4.463 -20.385 1.00 0.00 H new ATOM 0 HG3 LYS A 50 22.939 -5.838 -20.791 1.00 0.00 H new ATOM 0 HD2 LYS A 50 21.503 -3.871 -20.738 1.00 0.00 H new ATOM 0 HD3 LYS A 50 21.094 -4.859 -19.349 1.00 0.00 H new ATOM 0 HE2 LYS A 50 22.733 -3.422 -17.980 1.00 0.00 H new ATOM 0 HE3 LYS A 50 22.841 -2.356 -19.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 21.176 -1.459 -18.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 20.321 -2.280 -19.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 20.470 -2.968 -17.713 1.00 0.00 H new ATOM 230 N LEU A 51 24.207 -8.260 -16.875 1.00 0.00 N ATOM 231 CA LEU A 51 24.775 -8.831 -15.664 1.00 0.00 C ATOM 232 C LEU A 51 25.769 -9.928 -16.029 1.00 0.00 C ATOM 233 O LEU A 51 26.883 -9.941 -15.516 1.00 0.00 O ATOM 234 CB LEU A 51 23.645 -9.378 -14.776 1.00 0.00 C ATOM 235 CG LEU A 51 24.215 -10.013 -13.495 1.00 0.00 C ATOM 236 CD1 LEU A 51 24.979 -8.966 -12.681 1.00 0.00 C ATOM 237 CD2 LEU A 51 23.066 -10.563 -12.647 1.00 0.00 C ATOM 0 H LEU A 51 23.193 -8.344 -16.940 1.00 0.00 H new ATOM 0 HA LEU A 51 25.309 -8.061 -15.106 1.00 0.00 H new ATOM 0 HB2 LEU A 51 22.960 -8.572 -14.514 1.00 0.00 H new ATOM 0 HB3 LEU A 51 23.068 -10.119 -15.329 1.00 0.00 H new ATOM 0 HG LEU A 51 24.895 -10.819 -13.772 1.00 0.00 H new ATOM 0 HD11 LEU A 51 25.377 -9.427 -11.777 1.00 0.00 H new ATOM 0 HD12 LEU A 51 25.800 -8.569 -13.278 1.00 0.00 H new ATOM 0 HD13 LEU A 51 24.304 -8.155 -12.407 1.00 0.00 H new ATOM 0 HD21 LEU A 51 23.467 -11.013 -11.739 1.00 0.00 H new ATOM 0 HD22 LEU A 51 22.389 -9.751 -12.381 1.00 0.00 H new ATOM 0 HD23 LEU A 51 22.522 -11.317 -13.216 1.00 0.00 H new ATOM 249 N LYS A 52 25.369 -10.846 -16.921 1.00 0.00 N ATOM 250 CA LYS A 52 26.241 -11.927 -17.356 1.00 0.00 C ATOM 251 C LYS A 52 27.565 -11.354 -17.857 1.00 0.00 C ATOM 252 O LYS A 52 28.626 -11.761 -17.398 1.00 0.00 O ATOM 253 CB LYS A 52 25.551 -12.734 -18.465 1.00 0.00 C ATOM 254 CG LYS A 52 26.468 -13.876 -18.922 1.00 0.00 C ATOM 255 CD LYS A 52 25.777 -14.687 -20.020 1.00 0.00 C ATOM 256 CE LYS A 52 26.676 -15.857 -20.435 1.00 0.00 C ATOM 257 NZ LYS A 52 26.112 -16.571 -21.594 1.00 0.00 N ATOM 0 H LYS A 52 24.444 -10.854 -17.351 1.00 0.00 H new ATOM 0 HA LYS A 52 26.444 -12.590 -16.515 1.00 0.00 H new ATOM 0 HB2 LYS A 52 24.606 -13.137 -18.100 1.00 0.00 H new ATOM 0 HB3 LYS A 52 25.316 -12.084 -19.308 1.00 0.00 H new ATOM 0 HG2 LYS A 52 27.410 -13.472 -19.293 1.00 0.00 H new ATOM 0 HG3 LYS A 52 26.709 -14.521 -18.077 1.00 0.00 H new ATOM 0 HD2 LYS A 52 24.818 -15.061 -19.662 1.00 0.00 H new ATOM 0 HD3 LYS A 52 25.570 -14.051 -20.881 1.00 0.00 H new ATOM 0 HE2 LYS A 52 27.671 -15.486 -20.681 1.00 0.00 H new ATOM 0 HE3 LYS A 52 26.790 -16.547 -19.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 26.739 -17.358 -21.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 25.172 -16.943 -21.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 26.026 -15.916 -22.397 1.00 0.00 H new ATOM 271 N LYS A 53 27.494 -10.411 -18.803 1.00 0.00 N ATOM 272 CA LYS A 53 28.683 -9.803 -19.386 1.00 0.00 C ATOM 273 C LYS A 53 29.564 -9.187 -18.296 1.00 0.00 C ATOM 274 O LYS A 53 30.767 -9.430 -18.266 1.00 0.00 O ATOM 275 CB LYS A 53 28.259 -8.740 -20.404 1.00 0.00 C ATOM 276 CG LYS A 53 27.662 -9.418 -21.640 1.00 0.00 C ATOM 277 CD LYS A 53 27.006 -8.367 -22.537 1.00 0.00 C ATOM 278 CE LYS A 53 26.379 -9.052 -23.754 1.00 0.00 C ATOM 279 NZ LYS A 53 25.512 -8.121 -24.498 1.00 0.00 N ATOM 0 H LYS A 53 26.616 -10.054 -19.180 1.00 0.00 H new ATOM 0 HA LYS A 53 29.268 -10.571 -19.892 1.00 0.00 H new ATOM 0 HB2 LYS A 53 27.527 -8.067 -19.958 1.00 0.00 H new ATOM 0 HB3 LYS A 53 29.118 -8.133 -20.690 1.00 0.00 H new ATOM 0 HG2 LYS A 53 28.442 -9.944 -22.190 1.00 0.00 H new ATOM 0 HG3 LYS A 53 26.926 -10.163 -21.338 1.00 0.00 H new ATOM 0 HD2 LYS A 53 26.243 -7.823 -21.980 1.00 0.00 H new ATOM 0 HD3 LYS A 53 27.747 -7.636 -22.860 1.00 0.00 H new ATOM 0 HE2 LYS A 53 27.165 -9.425 -24.410 1.00 0.00 H new ATOM 0 HE3 LYS A 53 25.798 -9.915 -23.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 24.817 -8.661 -25.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 25.014 -7.500 -23.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 26.092 -7.543 -25.139 1.00 0.00 H new ATOM 293 N LEU A 54 28.966 -8.387 -17.406 1.00 0.00 N ATOM 294 CA LEU A 54 29.710 -7.727 -16.340 1.00 0.00 C ATOM 295 C LEU A 54 30.391 -8.763 -15.440 1.00 0.00 C ATOM 296 O LEU A 54 31.555 -8.600 -15.092 1.00 0.00 O ATOM 297 CB LEU A 54 28.761 -6.840 -15.526 1.00 0.00 C ATOM 298 CG LEU A 54 28.377 -5.590 -16.333 1.00 0.00 C ATOM 299 CD1 LEU A 54 27.107 -4.975 -15.742 1.00 0.00 C ATOM 300 CD2 LEU A 54 29.510 -4.559 -16.275 1.00 0.00 C ATOM 0 H LEU A 54 27.966 -8.184 -17.407 1.00 0.00 H new ATOM 0 HA LEU A 54 30.487 -7.102 -16.780 1.00 0.00 H new ATOM 0 HB2 LEU A 54 27.864 -7.401 -15.262 1.00 0.00 H new ATOM 0 HB3 LEU A 54 29.239 -6.546 -14.592 1.00 0.00 H new ATOM 0 HG LEU A 54 28.203 -5.875 -17.371 1.00 0.00 H new ATOM 0 HD11 LEU A 54 26.833 -4.088 -16.313 1.00 0.00 H new ATOM 0 HD12 LEU A 54 26.296 -5.701 -15.788 1.00 0.00 H new ATOM 0 HD13 LEU A 54 27.287 -4.697 -14.704 1.00 0.00 H new ATOM 0 HD21 LEU A 54 29.229 -3.677 -16.850 1.00 0.00 H new ATOM 0 HD22 LEU A 54 29.690 -4.275 -15.238 1.00 0.00 H new ATOM 0 HD23 LEU A 54 30.418 -4.992 -16.696 1.00 0.00 H new ATOM 312 N VAL A 55 29.670 -9.823 -15.064 1.00 0.00 N ATOM 313 CA VAL A 55 30.219 -10.872 -14.211 1.00 0.00 C ATOM 314 C VAL A 55 31.354 -11.596 -14.939 1.00 0.00 C ATOM 315 O VAL A 55 32.351 -11.966 -14.321 1.00 0.00 O ATOM 316 CB VAL A 55 29.095 -11.850 -13.825 1.00 0.00 C ATOM 317 CG1 VAL A 55 29.689 -13.122 -13.212 1.00 0.00 C ATOM 318 CG2 VAL A 55 28.170 -11.188 -12.801 1.00 0.00 C ATOM 0 H VAL A 55 28.700 -9.974 -15.341 1.00 0.00 H new ATOM 0 HA VAL A 55 30.629 -10.434 -13.301 1.00 0.00 H new ATOM 0 HB VAL A 55 28.532 -12.110 -14.722 1.00 0.00 H new ATOM 0 HG11 VAL A 55 28.884 -13.806 -12.943 1.00 0.00 H new ATOM 0 HG12 VAL A 55 30.347 -13.602 -13.937 1.00 0.00 H new ATOM 0 HG13 VAL A 55 30.259 -12.864 -12.320 1.00 0.00 H new ATOM 0 HG21 VAL A 55 27.374 -11.881 -12.528 1.00 0.00 H new ATOM 0 HG22 VAL A 55 28.742 -10.924 -11.912 1.00 0.00 H new ATOM 0 HG23 VAL A 55 27.734 -10.287 -13.233 1.00 0.00 H new ATOM 328 N GLU A 56 31.197 -11.795 -16.253 1.00 0.00 N ATOM 329 CA GLU A 56 32.186 -12.490 -17.069 1.00 0.00 C ATOM 330 C GLU A 56 33.424 -11.607 -17.314 1.00 0.00 C ATOM 331 O GLU A 56 34.339 -12.019 -18.025 1.00 0.00 O ATOM 332 CB GLU A 56 31.521 -12.887 -18.397 1.00 0.00 C ATOM 333 CG GLU A 56 32.217 -14.108 -19.004 1.00 0.00 C ATOM 334 CD GLU A 56 31.450 -14.611 -20.223 1.00 0.00 C ATOM 335 OE1 GLU A 56 30.295 -15.053 -20.026 1.00 0.00 O ATOM 336 OE2 GLU A 56 32.029 -14.542 -21.328 1.00 0.00 O ATOM 0 H GLU A 56 30.380 -11.477 -16.775 1.00 0.00 H new ATOM 0 HA GLU A 56 32.532 -13.382 -16.547 1.00 0.00 H new ATOM 0 HB2 GLU A 56 30.467 -13.108 -18.230 1.00 0.00 H new ATOM 0 HB3 GLU A 56 31.565 -12.052 -19.096 1.00 0.00 H new ATOM 0 HG2 GLU A 56 33.236 -13.848 -19.290 1.00 0.00 H new ATOM 0 HG3 GLU A 56 32.288 -14.901 -18.259 1.00 0.00 H new ATOM 343 N GLN A 57 33.455 -10.395 -16.730 1.00 0.00 N ATOM 344 CA GLN A 57 34.579 -9.479 -16.892 1.00 0.00 C ATOM 345 C GLN A 57 35.141 -9.101 -15.522 1.00 0.00 C ATOM 346 O GLN A 57 36.312 -9.347 -15.244 1.00 0.00 O ATOM 347 CB GLN A 57 34.110 -8.233 -17.655 1.00 0.00 C ATOM 348 CG GLN A 57 33.784 -8.593 -19.112 1.00 0.00 C ATOM 349 CD GLN A 57 35.051 -8.893 -19.908 1.00 0.00 C ATOM 350 OE1 GLN A 57 35.674 -7.984 -20.448 1.00 0.00 O ATOM 351 NE2 GLN A 57 35.432 -10.169 -19.983 1.00 0.00 N ATOM 0 H GLN A 57 32.706 -10.034 -16.140 1.00 0.00 H new ATOM 0 HA GLN A 57 35.372 -9.962 -17.463 1.00 0.00 H new ATOM 0 HB2 GLN A 57 33.229 -7.812 -17.171 1.00 0.00 H new ATOM 0 HB3 GLN A 57 34.885 -7.467 -17.627 1.00 0.00 H new ATOM 0 HG2 GLN A 57 33.124 -9.460 -19.135 1.00 0.00 H new ATOM 0 HG3 GLN A 57 33.245 -7.769 -19.580 1.00 0.00 H new ATOM 0 HE21 GLN A 57 34.884 -10.893 -19.518 1.00 0.00 H new ATOM 0 HE22 GLN A 57 36.271 -10.421 -20.505 1.00 0.00 H new ATOM 360 N ASN A 58 34.303 -8.504 -14.668 1.00 0.00 N ATOM 361 CA ASN A 58 34.715 -8.094 -13.333 1.00 0.00 C ATOM 362 C ASN A 58 34.968 -9.329 -12.473 1.00 0.00 C ATOM 363 O ASN A 58 36.090 -9.558 -12.028 1.00 0.00 O ATOM 364 CB ASN A 58 33.626 -7.213 -12.703 1.00 0.00 C ATOM 365 CG ASN A 58 33.433 -5.920 -13.489 1.00 0.00 C ATOM 366 OD1 ASN A 58 34.081 -4.916 -13.208 1.00 0.00 O ATOM 367 ND2 ASN A 58 32.536 -5.945 -14.476 1.00 0.00 N ATOM 0 H ASN A 58 33.329 -8.295 -14.886 1.00 0.00 H new ATOM 0 HA ASN A 58 35.637 -7.517 -13.396 1.00 0.00 H new ATOM 0 HB2 ASN A 58 32.686 -7.763 -12.668 1.00 0.00 H new ATOM 0 HB3 ASN A 58 33.896 -6.978 -11.674 1.00 0.00 H new ATOM 0 HD21 ASN A 58 32.366 -5.107 -15.032 1.00 0.00 H new ATOM 0 HD22 ASN A 58 32.020 -6.802 -14.675 1.00 0.00 H new ATOM 374 N GLY A 59 33.913 -10.120 -12.243 1.00 0.00 N ATOM 375 CA GLY A 59 33.997 -11.325 -11.432 1.00 0.00 C ATOM 376 C GLY A 59 32.756 -11.440 -10.554 1.00 0.00 C ATOM 377 O GLY A 59 31.953 -10.513 -10.486 1.00 0.00 O ATOM 0 H GLY A 59 32.982 -9.937 -12.616 1.00 0.00 H new ATOM 0 HA2 GLY A 59 34.083 -12.202 -12.074 1.00 0.00 H new ATOM 0 HA3 GLY A 59 34.892 -11.296 -10.811 1.00 0.00 H new ATOM 381 N THR A 60 32.600 -12.582 -9.878 1.00 0.00 N ATOM 382 CA THR A 60 31.458 -12.817 -9.004 1.00 0.00 C ATOM 383 C THR A 60 31.711 -12.225 -7.611 1.00 0.00 C ATOM 384 O THR A 60 30.850 -12.318 -6.744 1.00 0.00 O ATOM 385 CB THR A 60 31.206 -14.327 -8.906 1.00 0.00 C ATOM 386 OG1 THR A 60 32.431 -14.997 -8.691 1.00 0.00 O ATOM 387 CG2 THR A 60 30.573 -14.833 -10.203 1.00 0.00 C ATOM 0 H THR A 60 33.258 -13.360 -9.923 1.00 0.00 H new ATOM 0 HA THR A 60 30.578 -12.327 -9.421 1.00 0.00 H new ATOM 0 HB THR A 60 30.530 -14.523 -8.074 1.00 0.00 H new ATOM 0 HG1 THR A 60 32.269 -15.961 -8.627 1.00 0.00 H new ATOM 0 HG21 THR A 60 30.396 -15.906 -10.127 1.00 0.00 H new ATOM 0 HG22 THR A 60 29.626 -14.320 -10.370 1.00 0.00 H new ATOM 0 HG23 THR A 60 31.245 -14.634 -11.038 1.00 0.00 H new ATOM 395 N ASP A 61 32.888 -11.623 -7.394 1.00 0.00 N ATOM 396 CA ASP A 61 33.231 -11.035 -6.107 1.00 0.00 C ATOM 397 C ASP A 61 32.815 -9.561 -6.060 1.00 0.00 C ATOM 398 O ASP A 61 32.148 -9.131 -5.119 1.00 0.00 O ATOM 399 CB ASP A 61 34.738 -11.177 -5.878 1.00 0.00 C ATOM 400 CG ASP A 61 35.113 -10.747 -4.465 1.00 0.00 C ATOM 401 OD1 ASP A 61 35.343 -9.534 -4.281 1.00 0.00 O ATOM 402 OD2 ASP A 61 35.162 -11.643 -3.595 1.00 0.00 O ATOM 0 H ASP A 61 33.617 -11.534 -8.102 1.00 0.00 H new ATOM 0 HA ASP A 61 32.694 -11.558 -5.316 1.00 0.00 H new ATOM 0 HB2 ASP A 61 35.039 -12.212 -6.040 1.00 0.00 H new ATOM 0 HB3 ASP A 61 35.280 -10.570 -6.604 1.00 0.00 H new ATOM 407 N ASP A 62 33.230 -8.791 -7.076 1.00 0.00 N ATOM 408 CA ASP A 62 32.976 -7.355 -7.138 1.00 0.00 C ATOM 409 C ASP A 62 31.512 -7.051 -7.479 1.00 0.00 C ATOM 410 O ASP A 62 31.219 -6.524 -8.553 1.00 0.00 O ATOM 411 CB ASP A 62 33.905 -6.740 -8.191 1.00 0.00 C ATOM 412 CG ASP A 62 35.368 -6.977 -7.841 1.00 0.00 C ATOM 413 OD1 ASP A 62 35.876 -8.052 -8.227 1.00 0.00 O ATOM 414 OD2 ASP A 62 35.950 -6.077 -7.198 1.00 0.00 O ATOM 0 H ASP A 62 33.751 -9.152 -7.875 1.00 0.00 H new ATOM 0 HA ASP A 62 33.173 -6.920 -6.158 1.00 0.00 H new ATOM 0 HB2 ASP A 62 33.688 -7.172 -9.168 1.00 0.00 H new ATOM 0 HB3 ASP A 62 33.715 -5.669 -8.266 1.00 0.00 H new ATOM 419 N TRP A 63 30.592 -7.365 -6.559 1.00 0.00 N ATOM 420 CA TRP A 63 29.177 -7.085 -6.763 1.00 0.00 C ATOM 421 C TRP A 63 28.922 -5.582 -6.681 1.00 0.00 C ATOM 422 O TRP A 63 28.036 -5.070 -7.358 1.00 0.00 O ATOM 423 CB TRP A 63 28.344 -7.833 -5.722 1.00 0.00 C ATOM 424 CG TRP A 63 28.303 -9.314 -5.916 1.00 0.00 C ATOM 425 CD1 TRP A 63 28.631 -10.234 -4.995 1.00 0.00 C ATOM 426 CD2 TRP A 63 27.919 -10.075 -7.103 1.00 0.00 C ATOM 427 NE1 TRP A 63 28.495 -11.503 -5.496 1.00 0.00 N ATOM 428 CE2 TRP A 63 28.058 -11.468 -6.809 1.00 0.00 C ATOM 429 CE3 TRP A 63 27.469 -9.740 -8.406 1.00 0.00 C ATOM 430 CZ2 TRP A 63 27.783 -12.463 -7.748 1.00 0.00 C ATOM 431 CZ3 TRP A 63 27.184 -10.745 -9.353 1.00 0.00 C ATOM 432 CH2 TRP A 63 27.348 -12.102 -9.026 1.00 0.00 C ATOM 0 H TRP A 63 30.808 -7.813 -5.668 1.00 0.00 H new ATOM 0 HA TRP A 63 28.883 -7.429 -7.755 1.00 0.00 H new ATOM 0 HB2 TRP A 63 28.745 -7.619 -4.731 1.00 0.00 H new ATOM 0 HB3 TRP A 63 27.325 -7.447 -5.744 1.00 0.00 H new ATOM 0 HD1 TRP A 63 28.959 -10.005 -3.992 1.00 0.00 H new ATOM 0 HE1 TRP A 63 28.689 -12.357 -4.973 1.00 0.00 H new ATOM 0 HE3 TRP A 63 27.343 -8.702 -8.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 27.905 -13.504 -7.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 26.837 -10.470 -10.338 1.00 0.00 H new ATOM 0 HH2 TRP A 63 27.138 -12.865 -9.761 1.00 0.00 H new ATOM 443 N LYS A 64 29.701 -4.874 -5.855 1.00 0.00 N ATOM 444 CA LYS A 64 29.556 -3.434 -5.705 1.00 0.00 C ATOM 445 C LYS A 64 29.854 -2.743 -7.039 1.00 0.00 C ATOM 446 O LYS A 64 29.158 -1.804 -7.424 1.00 0.00 O ATOM 447 CB LYS A 64 30.505 -2.945 -4.605 1.00 0.00 C ATOM 448 CG LYS A 64 30.103 -1.536 -4.159 1.00 0.00 C ATOM 449 CD LYS A 64 31.022 -1.078 -3.021 1.00 0.00 C ATOM 450 CE LYS A 64 30.480 0.211 -2.394 1.00 0.00 C ATOM 451 NZ LYS A 64 30.471 1.320 -3.365 1.00 0.00 N ATOM 0 H LYS A 64 30.439 -5.283 -5.281 1.00 0.00 H new ATOM 0 HA LYS A 64 28.534 -3.188 -5.418 1.00 0.00 H new ATOM 0 HB2 LYS A 64 30.474 -3.628 -3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 64 31.531 -2.941 -4.973 1.00 0.00 H new ATOM 0 HG2 LYS A 64 30.173 -0.844 -4.998 1.00 0.00 H new ATOM 0 HG3 LYS A 64 29.065 -1.531 -3.827 1.00 0.00 H new ATOM 0 HD2 LYS A 64 31.093 -1.859 -2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 64 32.030 -0.911 -3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 64 29.469 0.040 -2.025 1.00 0.00 H new ATOM 0 HE3 LYS A 64 31.091 0.484 -1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 30.262 2.211 -2.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 31.402 1.388 -3.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 29.742 1.144 -4.086 1.00 0.00 H new ATOM 465 N VAL A 65 30.890 -3.216 -7.742 1.00 0.00 N ATOM 466 CA VAL A 65 31.272 -2.656 -9.030 1.00 0.00 C ATOM 467 C VAL A 65 30.161 -2.919 -10.044 1.00 0.00 C ATOM 468 O VAL A 65 29.747 -2.014 -10.767 1.00 0.00 O ATOM 469 CB VAL A 65 32.591 -3.292 -9.491 1.00 0.00 C ATOM 470 CG1 VAL A 65 32.995 -2.718 -10.851 1.00 0.00 C ATOM 471 CG2 VAL A 65 33.693 -2.998 -8.470 1.00 0.00 C ATOM 0 H VAL A 65 31.478 -3.990 -7.432 1.00 0.00 H new ATOM 0 HA VAL A 65 31.417 -1.579 -8.942 1.00 0.00 H new ATOM 0 HB VAL A 65 32.454 -4.370 -9.577 1.00 0.00 H new ATOM 0 HG11 VAL A 65 33.932 -3.172 -11.174 1.00 0.00 H new ATOM 0 HG12 VAL A 65 32.216 -2.933 -11.583 1.00 0.00 H new ATOM 0 HG13 VAL A 65 33.125 -1.639 -10.766 1.00 0.00 H new ATOM 0 HG21 VAL A 65 34.627 -3.452 -8.802 1.00 0.00 H new ATOM 0 HG22 VAL A 65 33.826 -1.920 -8.378 1.00 0.00 H new ATOM 0 HG23 VAL A 65 33.412 -3.413 -7.502 1.00 0.00 H new ATOM 481 N ILE A 66 29.678 -4.162 -10.090 1.00 0.00 N ATOM 482 CA ILE A 66 28.613 -4.546 -11.002 1.00 0.00 C ATOM 483 C ILE A 66 27.369 -3.695 -10.730 1.00 0.00 C ATOM 484 O ILE A 66 26.711 -3.242 -11.665 1.00 0.00 O ATOM 485 CB ILE A 66 28.322 -6.044 -10.825 1.00 0.00 C ATOM 486 CG1 ILE A 66 29.517 -6.853 -11.355 1.00 0.00 C ATOM 487 CG2 ILE A 66 27.056 -6.425 -11.600 1.00 0.00 C ATOM 488 CD1 ILE A 66 29.483 -8.279 -10.810 1.00 0.00 C ATOM 0 H ILE A 66 30.015 -4.922 -9.499 1.00 0.00 H new ATOM 0 HA ILE A 66 28.915 -4.372 -12.035 1.00 0.00 H new ATOM 0 HB ILE A 66 28.168 -6.263 -9.768 1.00 0.00 H new ATOM 0 HG12 ILE A 66 29.495 -6.873 -12.445 1.00 0.00 H new ATOM 0 HG13 ILE A 66 30.449 -6.369 -11.064 1.00 0.00 H new ATOM 0 HG21 ILE A 66 26.856 -7.489 -11.470 1.00 0.00 H new ATOM 0 HG22 ILE A 66 26.211 -5.848 -11.223 1.00 0.00 H new ATOM 0 HG23 ILE A 66 27.199 -6.210 -12.659 1.00 0.00 H new ATOM 0 HD11 ILE A 66 30.336 -8.836 -11.196 1.00 0.00 H new ATOM 0 HD12 ILE A 66 29.529 -8.254 -9.721 1.00 0.00 H new ATOM 0 HD13 ILE A 66 28.560 -8.766 -11.123 1.00 0.00 H new ATOM 500 N ALA A 67 27.054 -3.476 -9.448 1.00 0.00 N ATOM 501 CA ALA A 67 25.896 -2.686 -9.058 1.00 0.00 C ATOM 502 C ALA A 67 26.006 -1.266 -9.616 1.00 0.00 C ATOM 503 O ALA A 67 25.015 -0.707 -10.073 1.00 0.00 O ATOM 504 CB ALA A 67 25.789 -2.660 -7.534 1.00 0.00 C ATOM 0 H ALA A 67 27.594 -3.841 -8.663 1.00 0.00 H new ATOM 0 HA ALA A 67 24.995 -3.141 -9.470 1.00 0.00 H new ATOM 0 HB1 ALA A 67 24.922 -2.068 -7.240 1.00 0.00 H new ATOM 0 HB2 ALA A 67 25.678 -3.678 -7.160 1.00 0.00 H new ATOM 0 HB3 ALA A 67 26.691 -2.215 -7.113 1.00 0.00 H new ATOM 510 N ASN A 68 27.210 -0.680 -9.584 1.00 0.00 N ATOM 511 CA ASN A 68 27.417 0.670 -10.099 1.00 0.00 C ATOM 512 C ASN A 68 27.066 0.724 -11.589 1.00 0.00 C ATOM 513 O ASN A 68 26.541 1.730 -12.062 1.00 0.00 O ATOM 514 CB ASN A 68 28.871 1.104 -9.868 1.00 0.00 C ATOM 515 CG ASN A 68 29.025 1.811 -8.526 1.00 0.00 C ATOM 516 OD1 ASN A 68 29.162 3.029 -8.476 1.00 0.00 O ATOM 517 ND2 ASN A 68 29.001 1.047 -7.435 1.00 0.00 N ATOM 0 H ASN A 68 28.049 -1.121 -9.208 1.00 0.00 H new ATOM 0 HA ASN A 68 26.762 1.359 -9.566 1.00 0.00 H new ATOM 0 HB2 ASN A 68 29.524 0.232 -9.900 1.00 0.00 H new ATOM 0 HB3 ASN A 68 29.188 1.769 -10.672 1.00 0.00 H new ATOM 0 HD21 ASN A 68 29.099 1.472 -6.513 1.00 0.00 H new ATOM 0 HD22 ASN A 68 28.885 0.037 -7.522 1.00 0.00 H new ATOM 524 N TYR A 69 27.354 -0.357 -12.327 1.00 0.00 N ATOM 525 CA TYR A 69 27.066 -0.417 -13.756 1.00 0.00 C ATOM 526 C TYR A 69 25.586 -0.738 -14.004 1.00 0.00 C ATOM 527 O TYR A 69 25.089 -0.501 -15.104 1.00 0.00 O ATOM 528 CB TYR A 69 27.961 -1.473 -14.415 1.00 0.00 C ATOM 529 CG TYR A 69 29.411 -1.046 -14.541 1.00 0.00 C ATOM 530 CD1 TYR A 69 29.743 0.105 -15.281 1.00 0.00 C ATOM 531 CD2 TYR A 69 30.428 -1.802 -13.929 1.00 0.00 C ATOM 532 CE1 TYR A 69 31.085 0.500 -15.403 1.00 0.00 C ATOM 533 CE2 TYR A 69 31.771 -1.406 -14.055 1.00 0.00 C ATOM 534 CZ TYR A 69 32.099 -0.255 -14.791 1.00 0.00 C ATOM 535 OH TYR A 69 33.401 0.130 -14.912 1.00 0.00 O ATOM 0 H TYR A 69 27.787 -1.201 -11.951 1.00 0.00 H new ATOM 0 HA TYR A 69 27.274 0.558 -14.197 1.00 0.00 H new ATOM 0 HB2 TYR A 69 27.911 -2.394 -13.834 1.00 0.00 H new ATOM 0 HB3 TYR A 69 27.570 -1.701 -15.407 1.00 0.00 H new ATOM 0 HD1 TYR A 69 28.965 0.685 -15.755 1.00 0.00 H new ATOM 0 HD2 TYR A 69 30.177 -2.686 -13.362 1.00 0.00 H new ATOM 0 HE1 TYR A 69 31.338 1.385 -15.968 1.00 0.00 H new ATOM 0 HE2 TYR A 69 32.551 -1.987 -13.586 1.00 0.00 H new ATOM 0 HH TYR A 69 33.975 -0.500 -14.428 1.00 0.00 H new ATOM 545 N LEU A 70 24.886 -1.277 -12.990 1.00 0.00 N ATOM 546 CA LEU A 70 23.473 -1.631 -13.114 1.00 0.00 C ATOM 547 C LEU A 70 22.642 -0.822 -12.107 1.00 0.00 C ATOM 548 O LEU A 70 22.439 -1.269 -10.979 1.00 0.00 O ATOM 549 CB LEU A 70 23.298 -3.135 -12.854 1.00 0.00 C ATOM 550 CG LEU A 70 24.087 -3.967 -13.876 1.00 0.00 C ATOM 551 CD1 LEU A 70 23.958 -5.447 -13.517 1.00 0.00 C ATOM 552 CD2 LEU A 70 23.534 -3.742 -15.286 1.00 0.00 C ATOM 0 H LEU A 70 25.285 -1.475 -12.072 1.00 0.00 H new ATOM 0 HA LEU A 70 23.128 -1.398 -14.121 1.00 0.00 H new ATOM 0 HB2 LEU A 70 23.636 -3.375 -11.846 1.00 0.00 H new ATOM 0 HB3 LEU A 70 22.241 -3.396 -12.906 1.00 0.00 H new ATOM 0 HG LEU A 70 25.133 -3.662 -13.854 1.00 0.00 H new ATOM 0 HD11 LEU A 70 24.515 -6.046 -14.237 1.00 0.00 H new ATOM 0 HD12 LEU A 70 24.359 -5.615 -12.518 1.00 0.00 H new ATOM 0 HD13 LEU A 70 22.907 -5.737 -13.540 1.00 0.00 H new ATOM 0 HD21 LEU A 70 24.103 -4.338 -15.999 1.00 0.00 H new ATOM 0 HD22 LEU A 70 22.486 -4.041 -15.318 1.00 0.00 H new ATOM 0 HD23 LEU A 70 23.619 -2.687 -15.546 1.00 0.00 H new ATOM 564 N PRO A 71 22.150 0.369 -12.503 1.00 0.00 N ATOM 565 CA PRO A 71 21.350 1.201 -11.629 1.00 0.00 C ATOM 566 C PRO A 71 20.113 0.441 -11.146 1.00 0.00 C ATOM 567 O PRO A 71 19.560 -0.378 -11.879 1.00 0.00 O ATOM 568 CB PRO A 71 20.965 2.433 -12.455 1.00 0.00 C ATOM 569 CG PRO A 71 21.663 2.295 -13.814 1.00 0.00 C ATOM 570 CD PRO A 71 22.363 0.936 -13.818 1.00 0.00 C ATOM 0 HA PRO A 71 21.899 1.491 -10.733 1.00 0.00 H new ATOM 0 HB2 PRO A 71 19.884 2.491 -12.580 1.00 0.00 H new ATOM 0 HB3 PRO A 71 21.277 3.348 -11.952 1.00 0.00 H new ATOM 0 HG2 PRO A 71 20.940 2.359 -14.627 1.00 0.00 H new ATOM 0 HG3 PRO A 71 22.382 3.100 -13.962 1.00 0.00 H new ATOM 0 HD2 PRO A 71 21.952 0.289 -14.593 1.00 0.00 H new ATOM 0 HD3 PRO A 71 23.427 1.047 -14.027 1.00 0.00 H new ATOM 578 N ASN A 72 19.688 0.719 -9.902 1.00 0.00 N ATOM 579 CA ASN A 72 18.517 0.078 -9.296 1.00 0.00 C ATOM 580 C ASN A 72 18.784 -1.400 -8.967 1.00 0.00 C ATOM 581 O ASN A 72 17.900 -2.070 -8.431 1.00 0.00 O ATOM 582 CB ASN A 72 17.291 0.221 -10.219 1.00 0.00 C ATOM 583 CG ASN A 72 16.156 0.948 -9.510 1.00 0.00 C ATOM 584 OD1 ASN A 72 15.157 0.334 -9.143 1.00 0.00 O ATOM 585 ND2 ASN A 72 16.309 2.258 -9.318 1.00 0.00 N ATOM 0 H ASN A 72 20.149 1.394 -9.292 1.00 0.00 H new ATOM 0 HA ASN A 72 18.308 0.587 -8.355 1.00 0.00 H new ATOM 0 HB2 ASN A 72 17.571 0.767 -11.120 1.00 0.00 H new ATOM 0 HB3 ASN A 72 16.953 -0.766 -10.537 1.00 0.00 H new ATOM 0 HD21 ASN A 72 15.579 2.793 -8.849 1.00 0.00 H new ATOM 0 HD22 ASN A 72 17.157 2.725 -9.640 1.00 0.00 H new ATOM 592 N ARG A 73 19.991 -1.907 -9.276 1.00 0.00 N ATOM 593 CA ARG A 73 20.351 -3.293 -8.997 1.00 0.00 C ATOM 594 C ARG A 73 21.537 -3.312 -8.042 1.00 0.00 C ATOM 595 O ARG A 73 22.687 -3.363 -8.470 1.00 0.00 O ATOM 596 CB ARG A 73 20.683 -4.017 -10.308 1.00 0.00 C ATOM 597 CG ARG A 73 19.469 -3.979 -11.245 1.00 0.00 C ATOM 598 CD ARG A 73 18.382 -4.936 -10.734 1.00 0.00 C ATOM 599 NE ARG A 73 17.148 -4.217 -10.388 1.00 0.00 N ATOM 600 CZ ARG A 73 16.361 -3.602 -11.290 1.00 0.00 C ATOM 601 NH1 ARG A 73 16.717 -3.538 -12.581 1.00 0.00 N ATOM 602 NH2 ARG A 73 15.209 -3.047 -10.891 1.00 0.00 N ATOM 0 H ARG A 73 20.732 -1.367 -9.722 1.00 0.00 H new ATOM 0 HA ARG A 73 19.515 -3.813 -8.529 1.00 0.00 H new ATOM 0 HB2 ARG A 73 21.540 -3.544 -10.788 1.00 0.00 H new ATOM 0 HB3 ARG A 73 20.963 -5.050 -10.103 1.00 0.00 H new ATOM 0 HG2 ARG A 73 19.075 -2.964 -11.302 1.00 0.00 H new ATOM 0 HG3 ARG A 73 19.769 -4.261 -12.254 1.00 0.00 H new ATOM 0 HD2 ARG A 73 18.166 -5.684 -11.497 1.00 0.00 H new ATOM 0 HD3 ARG A 73 18.750 -5.471 -9.859 1.00 0.00 H new ATOM 0 HE ARG A 73 16.872 -4.182 -9.407 1.00 0.00 H new ATOM 0 HH11 ARG A 73 17.594 -3.958 -12.890 1.00 0.00 H new ATOM 0 HH12 ARG A 73 16.111 -3.069 -13.254 1.00 0.00 H new ATOM 0 HH21 ARG A 73 14.934 -3.092 -9.910 1.00 0.00 H new ATOM 0 HH22 ARG A 73 14.607 -2.579 -11.568 1.00 0.00 H new ATOM 616 N THR A 74 21.243 -3.266 -6.742 1.00 0.00 N ATOM 617 CA THR A 74 22.263 -3.259 -5.705 1.00 0.00 C ATOM 618 C THR A 74 23.071 -4.559 -5.736 1.00 0.00 C ATOM 619 O THR A 74 22.713 -5.508 -6.436 1.00 0.00 O ATOM 620 CB THR A 74 21.582 -3.079 -4.342 1.00 0.00 C ATOM 621 OG1 THR A 74 20.503 -3.987 -4.228 1.00 0.00 O ATOM 622 CG2 THR A 74 21.055 -1.648 -4.213 1.00 0.00 C ATOM 0 H THR A 74 20.289 -3.233 -6.383 1.00 0.00 H new ATOM 0 HA THR A 74 22.954 -2.434 -5.879 1.00 0.00 H new ATOM 0 HB THR A 74 22.307 -3.271 -3.551 1.00 0.00 H new ATOM 0 HG1 THR A 74 20.070 -3.872 -3.357 1.00 0.00 H new ATOM 0 HG21 THR A 74 20.572 -1.524 -3.244 1.00 0.00 H new ATOM 0 HG22 THR A 74 21.884 -0.946 -4.298 1.00 0.00 H new ATOM 0 HG23 THR A 74 20.333 -1.453 -5.006 1.00 0.00 H new ATOM 630 N ASP A 75 24.164 -4.594 -4.965 1.00 0.00 N ATOM 631 CA ASP A 75 25.023 -5.766 -4.880 1.00 0.00 C ATOM 632 C ASP A 75 24.197 -6.986 -4.474 1.00 0.00 C ATOM 633 O ASP A 75 24.399 -8.075 -5.009 1.00 0.00 O ATOM 634 CB ASP A 75 26.144 -5.500 -3.868 1.00 0.00 C ATOM 635 CG ASP A 75 25.583 -5.033 -2.528 1.00 0.00 C ATOM 636 OD1 ASP A 75 25.123 -3.869 -2.481 1.00 0.00 O ATOM 637 OD2 ASP A 75 25.621 -5.846 -1.582 1.00 0.00 O ATOM 0 H ASP A 75 24.471 -3.811 -4.388 1.00 0.00 H new ATOM 0 HA ASP A 75 25.471 -5.968 -5.853 1.00 0.00 H new ATOM 0 HB2 ASP A 75 26.729 -6.408 -3.723 1.00 0.00 H new ATOM 0 HB3 ASP A 75 26.822 -4.744 -4.264 1.00 0.00 H new ATOM 642 N VAL A 76 23.258 -6.799 -3.535 1.00 0.00 N ATOM 643 CA VAL A 76 22.389 -7.874 -3.089 1.00 0.00 C ATOM 644 C VAL A 76 21.602 -8.417 -4.278 1.00 0.00 C ATOM 645 O VAL A 76 21.618 -9.614 -4.525 1.00 0.00 O ATOM 646 CB VAL A 76 21.443 -7.356 -1.992 1.00 0.00 C ATOM 647 CG1 VAL A 76 20.293 -8.348 -1.774 1.00 0.00 C ATOM 648 CG2 VAL A 76 22.217 -7.198 -0.682 1.00 0.00 C ATOM 0 H VAL A 76 23.088 -5.905 -3.074 1.00 0.00 H new ATOM 0 HA VAL A 76 22.987 -8.683 -2.670 1.00 0.00 H new ATOM 0 HB VAL A 76 21.037 -6.394 -2.304 1.00 0.00 H new ATOM 0 HG11 VAL A 76 19.630 -7.971 -0.995 1.00 0.00 H new ATOM 0 HG12 VAL A 76 19.733 -8.466 -2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 76 20.698 -9.313 -1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 76 21.546 -6.831 0.095 1.00 0.00 H new ATOM 0 HG22 VAL A 76 22.626 -8.163 -0.382 1.00 0.00 H new ATOM 0 HG23 VAL A 76 23.031 -6.487 -0.824 1.00 0.00 H new ATOM 658 N GLN A 77 20.913 -7.532 -5.013 1.00 0.00 N ATOM 659 CA GLN A 77 20.110 -7.937 -6.161 1.00 0.00 C ATOM 660 C GLN A 77 20.970 -8.699 -7.171 1.00 0.00 C ATOM 661 O GLN A 77 20.582 -9.773 -7.625 1.00 0.00 O ATOM 662 CB GLN A 77 19.488 -6.700 -6.819 1.00 0.00 C ATOM 663 CG GLN A 77 18.360 -6.147 -5.945 1.00 0.00 C ATOM 664 CD GLN A 77 17.750 -4.903 -6.583 1.00 0.00 C ATOM 665 OE1 GLN A 77 16.962 -5.006 -7.523 1.00 0.00 O ATOM 666 NE2 GLN A 77 18.117 -3.727 -6.077 1.00 0.00 N ATOM 0 H GLN A 77 20.900 -6.529 -4.827 1.00 0.00 H new ATOM 0 HA GLN A 77 19.313 -8.598 -5.820 1.00 0.00 H new ATOM 0 HB2 GLN A 77 20.251 -5.936 -6.967 1.00 0.00 H new ATOM 0 HB3 GLN A 77 19.101 -6.959 -7.804 1.00 0.00 H new ATOM 0 HG2 GLN A 77 17.591 -6.908 -5.809 1.00 0.00 H new ATOM 0 HG3 GLN A 77 18.745 -5.903 -4.955 1.00 0.00 H new ATOM 0 HE21 GLN A 77 18.773 -3.690 -5.297 1.00 0.00 H new ATOM 0 HE22 GLN A 77 17.742 -2.864 -6.469 1.00 0.00 H new ATOM 675 N CYS A 78 22.132 -8.139 -7.525 1.00 0.00 N ATOM 676 CA CYS A 78 23.028 -8.756 -8.499 1.00 0.00 C ATOM 677 C CYS A 78 23.427 -10.159 -8.040 1.00 0.00 C ATOM 678 O CYS A 78 23.327 -11.117 -8.808 1.00 0.00 O ATOM 679 CB CYS A 78 24.272 -7.879 -8.681 1.00 0.00 C ATOM 680 SG CYS A 78 23.800 -6.337 -9.507 1.00 0.00 S ATOM 0 H CYS A 78 22.472 -7.255 -7.147 1.00 0.00 H new ATOM 0 HA CYS A 78 22.511 -8.843 -9.455 1.00 0.00 H new ATOM 0 HB2 CYS A 78 24.724 -7.663 -7.713 1.00 0.00 H new ATOM 0 HB3 CYS A 78 25.021 -8.407 -9.272 1.00 0.00 H new ATOM 0 HG CYS A 78 23.346 -5.495 -8.627 1.00 0.00 H new ATOM 686 N GLN A 79 23.882 -10.275 -6.788 1.00 0.00 N ATOM 687 CA GLN A 79 24.310 -11.548 -6.232 1.00 0.00 C ATOM 688 C GLN A 79 23.156 -12.551 -6.245 1.00 0.00 C ATOM 689 O GLN A 79 23.302 -13.651 -6.768 1.00 0.00 O ATOM 690 CB GLN A 79 24.820 -11.322 -4.803 1.00 0.00 C ATOM 691 CG GLN A 79 25.396 -12.627 -4.240 1.00 0.00 C ATOM 692 CD GLN A 79 25.837 -12.454 -2.790 1.00 0.00 C ATOM 693 OE1 GLN A 79 25.458 -13.241 -1.928 1.00 0.00 O ATOM 694 NE2 GLN A 79 26.639 -11.424 -2.522 1.00 0.00 N ATOM 0 H GLN A 79 23.961 -9.490 -6.141 1.00 0.00 H new ATOM 0 HA GLN A 79 25.115 -11.961 -6.839 1.00 0.00 H new ATOM 0 HB2 GLN A 79 25.585 -10.546 -4.799 1.00 0.00 H new ATOM 0 HB3 GLN A 79 24.006 -10.970 -4.169 1.00 0.00 H new ATOM 0 HG2 GLN A 79 24.646 -13.416 -4.303 1.00 0.00 H new ATOM 0 HG3 GLN A 79 26.245 -12.944 -4.846 1.00 0.00 H new ATOM 0 HE21 GLN A 79 26.929 -10.795 -3.271 1.00 0.00 H new ATOM 0 HE22 GLN A 79 26.963 -11.265 -1.568 1.00 0.00 H new ATOM 703 N HIS A 80 22.015 -12.168 -5.663 1.00 0.00 N ATOM 704 CA HIS A 80 20.850 -13.041 -5.580 1.00 0.00 C ATOM 705 C HIS A 80 20.381 -13.459 -6.965 1.00 0.00 C ATOM 706 O HIS A 80 19.897 -14.567 -7.136 1.00 0.00 O ATOM 707 CB HIS A 80 19.714 -12.327 -4.836 1.00 0.00 C ATOM 708 CG HIS A 80 19.430 -12.931 -3.490 1.00 0.00 C ATOM 709 ND1 HIS A 80 18.185 -12.842 -2.885 1.00 0.00 N ATOM 710 CD2 HIS A 80 20.203 -13.641 -2.604 1.00 0.00 C ATOM 711 CE1 HIS A 80 18.278 -13.487 -1.709 1.00 0.00 C ATOM 712 NE2 HIS A 80 19.486 -14.001 -1.474 1.00 0.00 N ATOM 0 H HIS A 80 21.878 -11.250 -5.240 1.00 0.00 H new ATOM 0 HA HIS A 80 21.134 -13.939 -5.031 1.00 0.00 H new ATOM 0 HB2 HIS A 80 19.973 -11.276 -4.710 1.00 0.00 H new ATOM 0 HB3 HIS A 80 18.809 -12.362 -5.443 1.00 0.00 H new ATOM 0 HD2 HIS A 80 21.241 -13.888 -2.768 1.00 0.00 H new ATOM 0 HE1 HIS A 80 17.452 -13.580 -1.019 1.00 0.00 H new ATOM 0 HE2 HIS A 80 19.804 -14.530 -0.662 1.00 0.00 H new ATOM 720 N ARG A 81 20.510 -12.581 -7.953 1.00 0.00 N ATOM 721 CA ARG A 81 20.076 -12.905 -9.293 1.00 0.00 C ATOM 722 C ARG A 81 21.013 -13.940 -9.902 1.00 0.00 C ATOM 723 O ARG A 81 20.562 -14.982 -10.362 1.00 0.00 O ATOM 724 CB ARG A 81 20.028 -11.632 -10.146 1.00 0.00 C ATOM 725 CG ARG A 81 19.582 -11.965 -11.580 1.00 0.00 C ATOM 726 CD ARG A 81 18.200 -12.631 -11.563 1.00 0.00 C ATOM 727 NE ARG A 81 17.615 -12.660 -12.907 1.00 0.00 N ATOM 728 CZ ARG A 81 16.415 -13.205 -13.172 1.00 0.00 C ATOM 729 NH1 ARG A 81 15.684 -13.737 -12.183 1.00 0.00 N ATOM 730 NH2 ARG A 81 15.947 -13.213 -14.427 1.00 0.00 N ATOM 0 H ARG A 81 20.909 -11.648 -7.846 1.00 0.00 H new ATOM 0 HA ARG A 81 19.073 -13.330 -9.260 1.00 0.00 H new ATOM 0 HB2 ARG A 81 19.339 -10.914 -9.701 1.00 0.00 H new ATOM 0 HB3 ARG A 81 21.011 -11.161 -10.164 1.00 0.00 H new ATOM 0 HG2 ARG A 81 19.548 -11.055 -12.179 1.00 0.00 H new ATOM 0 HG3 ARG A 81 20.308 -12.629 -12.050 1.00 0.00 H new ATOM 0 HD2 ARG A 81 18.287 -13.647 -11.178 1.00 0.00 H new ATOM 0 HD3 ARG A 81 17.539 -12.089 -10.886 1.00 0.00 H new ATOM 0 HE ARG A 81 18.143 -12.248 -13.676 1.00 0.00 H new ATOM 0 HH11 ARG A 81 16.038 -13.729 -11.226 1.00 0.00 H new ATOM 0 HH12 ARG A 81 14.774 -14.150 -12.387 1.00 0.00 H new ATOM 0 HH21 ARG A 81 16.501 -12.806 -15.180 1.00 0.00 H new ATOM 0 HH22 ARG A 81 15.037 -13.626 -14.629 1.00 0.00 H new ATOM 744 N TRP A 82 22.317 -13.657 -9.922 1.00 0.00 N ATOM 745 CA TRP A 82 23.261 -14.555 -10.555 1.00 0.00 C ATOM 746 C TRP A 82 23.469 -15.841 -9.742 1.00 0.00 C ATOM 747 O TRP A 82 23.234 -16.935 -10.255 1.00 0.00 O ATOM 748 CB TRP A 82 24.596 -13.856 -10.792 1.00 0.00 C ATOM 749 CG TRP A 82 25.538 -14.696 -11.587 1.00 0.00 C ATOM 750 CD1 TRP A 82 26.530 -15.445 -11.087 1.00 0.00 C ATOM 751 CD2 TRP A 82 25.552 -14.948 -13.024 1.00 0.00 C ATOM 752 NE1 TRP A 82 27.151 -16.160 -12.075 1.00 0.00 N ATOM 753 CE2 TRP A 82 26.587 -15.893 -13.304 1.00 0.00 C ATOM 754 CE3 TRP A 82 24.790 -14.492 -14.124 1.00 0.00 C ATOM 755 CZ2 TRP A 82 26.844 -16.366 -14.591 1.00 0.00 C ATOM 756 CZ3 TRP A 82 25.047 -14.967 -15.429 1.00 0.00 C ATOM 757 CH2 TRP A 82 26.067 -15.908 -15.658 1.00 0.00 C ATOM 0 H TRP A 82 22.732 -12.821 -9.510 1.00 0.00 H new ATOM 0 HA TRP A 82 22.835 -14.840 -11.517 1.00 0.00 H new ATOM 0 HB2 TRP A 82 24.424 -12.914 -11.313 1.00 0.00 H new ATOM 0 HB3 TRP A 82 25.051 -13.611 -9.832 1.00 0.00 H new ATOM 0 HD1 TRP A 82 26.803 -15.480 -10.043 1.00 0.00 H new ATOM 0 HE1 TRP A 82 27.927 -16.804 -11.922 1.00 0.00 H new ATOM 0 HE3 TRP A 82 24.002 -13.771 -13.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 27.636 -17.080 -14.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 24.456 -14.605 -16.257 1.00 0.00 H new ATOM 0 HH2 TRP A 82 26.249 -16.276 -16.657 1.00 0.00 H new ATOM 768 N GLN A 83 23.929 -15.713 -8.488 1.00 0.00 N ATOM 769 CA GLN A 83 24.254 -16.869 -7.648 1.00 0.00 C ATOM 770 C GLN A 83 22.991 -17.514 -7.070 1.00 0.00 C ATOM 771 O GLN A 83 22.931 -17.774 -5.868 1.00 0.00 O ATOM 772 CB GLN A 83 25.179 -16.422 -6.499 1.00 0.00 C ATOM 773 CG GLN A 83 26.481 -15.817 -7.039 1.00 0.00 C ATOM 774 CD GLN A 83 27.507 -16.899 -7.368 1.00 0.00 C ATOM 775 OE1 GLN A 83 28.450 -17.109 -6.611 1.00 0.00 O ATOM 776 NE2 GLN A 83 27.326 -17.585 -8.496 1.00 0.00 N ATOM 0 H GLN A 83 24.084 -14.813 -8.034 1.00 0.00 H new ATOM 0 HA GLN A 83 24.757 -17.611 -8.268 1.00 0.00 H new ATOM 0 HB2 GLN A 83 24.664 -15.689 -5.878 1.00 0.00 H new ATOM 0 HB3 GLN A 83 25.409 -17.275 -5.860 1.00 0.00 H new ATOM 0 HG2 GLN A 83 26.268 -15.232 -7.934 1.00 0.00 H new ATOM 0 HG3 GLN A 83 26.898 -15.131 -6.302 1.00 0.00 H new ATOM 0 HE21 GLN A 83 26.528 -17.378 -9.097 1.00 0.00 H new ATOM 0 HE22 GLN A 83 27.985 -18.317 -8.759 1.00 0.00 H new ATOM 785 N LYS A 84 21.984 -17.780 -7.909 1.00 0.00 N ATOM 786 CA LYS A 84 20.762 -18.412 -7.433 1.00 0.00 C ATOM 787 C LYS A 84 19.949 -19.026 -8.578 1.00 0.00 C ATOM 788 O LYS A 84 19.190 -19.964 -8.337 1.00 0.00 O ATOM 789 CB LYS A 84 19.925 -17.383 -6.668 1.00 0.00 C ATOM 790 CG LYS A 84 19.126 -18.076 -5.564 1.00 0.00 C ATOM 791 CD LYS A 84 18.310 -17.033 -4.794 1.00 0.00 C ATOM 792 CE LYS A 84 17.680 -17.671 -3.552 1.00 0.00 C ATOM 793 NZ LYS A 84 16.765 -18.769 -3.916 1.00 0.00 N ATOM 0 H LYS A 84 21.995 -17.569 -8.907 1.00 0.00 H new ATOM 0 HA LYS A 84 21.037 -19.230 -6.767 1.00 0.00 H new ATOM 0 HB2 LYS A 84 20.575 -16.623 -6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 84 19.248 -16.872 -7.352 1.00 0.00 H new ATOM 0 HG2 LYS A 84 18.463 -18.826 -5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 84 19.800 -18.599 -4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 84 18.952 -16.202 -4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 84 17.531 -16.622 -5.436 1.00 0.00 H new ATOM 0 HE2 LYS A 84 18.465 -18.051 -2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 84 17.135 -16.913 -2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 16.241 -19.078 -3.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 16.094 -18.437 -4.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 17.314 -19.567 -4.295 1.00 0.00 H new ATOM 807 N VAL A 85 20.078 -18.503 -9.815 1.00 0.00 N ATOM 808 CA VAL A 85 19.275 -19.005 -10.929 1.00 0.00 C ATOM 809 C VAL A 85 20.060 -19.016 -12.258 1.00 0.00 C ATOM 810 O VAL A 85 19.860 -19.923 -13.064 1.00 0.00 O ATOM 811 CB VAL A 85 17.971 -18.177 -11.023 1.00 0.00 C ATOM 812 CG1 VAL A 85 18.261 -16.682 -10.882 1.00 0.00 C ATOM 813 CG2 VAL A 85 17.269 -18.439 -12.360 1.00 0.00 C ATOM 0 H VAL A 85 20.720 -17.748 -10.057 1.00 0.00 H new ATOM 0 HA VAL A 85 19.018 -20.047 -10.738 1.00 0.00 H new ATOM 0 HB VAL A 85 17.319 -18.485 -10.206 1.00 0.00 H new ATOM 0 HG11 VAL A 85 17.328 -16.122 -10.952 1.00 0.00 H new ATOM 0 HG12 VAL A 85 18.727 -16.491 -9.915 1.00 0.00 H new ATOM 0 HG13 VAL A 85 18.934 -16.365 -11.678 1.00 0.00 H new ATOM 0 HG21 VAL A 85 16.353 -17.850 -12.412 1.00 0.00 H new ATOM 0 HG22 VAL A 85 17.930 -18.156 -13.179 1.00 0.00 H new ATOM 0 HG23 VAL A 85 17.024 -19.498 -12.441 1.00 0.00 H new ATOM 823 N LEU A 86 20.943 -18.032 -12.505 1.00 0.00 N ATOM 824 CA LEU A 86 21.703 -18.000 -13.762 1.00 0.00 C ATOM 825 C LEU A 86 22.749 -19.115 -13.785 1.00 0.00 C ATOM 826 O LEU A 86 22.965 -19.807 -12.790 1.00 0.00 O ATOM 827 CB LEU A 86 22.417 -16.646 -13.941 1.00 0.00 C ATOM 828 CG LEU A 86 21.542 -15.609 -14.675 1.00 0.00 C ATOM 829 CD1 LEU A 86 20.971 -16.185 -15.978 1.00 0.00 C ATOM 830 CD2 LEU A 86 20.412 -15.151 -13.768 1.00 0.00 C ATOM 0 H LEU A 86 21.144 -17.264 -11.864 1.00 0.00 H new ATOM 0 HA LEU A 86 20.994 -18.144 -14.577 1.00 0.00 H new ATOM 0 HB2 LEU A 86 22.696 -16.254 -12.963 1.00 0.00 H new ATOM 0 HB3 LEU A 86 23.341 -16.797 -14.499 1.00 0.00 H new ATOM 0 HG LEU A 86 22.170 -14.755 -14.931 1.00 0.00 H new ATOM 0 HD11 LEU A 86 20.359 -15.430 -16.472 1.00 0.00 H new ATOM 0 HD12 LEU A 86 21.789 -16.476 -16.636 1.00 0.00 H new ATOM 0 HD13 LEU A 86 20.359 -17.058 -15.752 1.00 0.00 H new ATOM 0 HD21 LEU A 86 19.798 -14.419 -14.293 1.00 0.00 H new ATOM 0 HD22 LEU A 86 19.798 -16.008 -13.491 1.00 0.00 H new ATOM 0 HD23 LEU A 86 20.828 -14.697 -12.869 1.00 0.00 H new