USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 255 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 24 SER OG : rot -174:sc= 0.654 USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= 0.293 F(o=-0.09,f=0.95) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0353 X(o=-0.035,f=-0.52) USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0293 (180deg=-0.271) USER MOD Single : A 17 CYS SG : rot 50:sc= 0.501 USER MOD Single : A 20 ASN : amide:sc= -0.338 K(o=-0.34,f=-3.7!) USER MOD Single : A 31 LYS NZ :NH3+ -148:sc= 1.16 (180deg=0.435) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.0714 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.272 6.836 1.004 1.00 0.00 N ATOM 26 CA LEU A 3 -4.857 5.591 1.605 1.00 0.00 C ATOM 27 C LEU A 3 -3.412 5.350 1.261 1.00 0.00 C ATOM 28 O LEU A 3 -3.043 5.180 0.093 1.00 0.00 O ATOM 29 CB LEU A 3 -5.690 4.430 1.109 1.00 0.00 C ATOM 30 CG LEU A 3 -7.202 4.483 1.354 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.872 3.261 0.753 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.504 4.561 2.835 1.00 0.00 C ATOM 0 HA LEU A 3 -4.992 5.663 2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.527 4.335 0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.307 3.520 1.571 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.595 5.379 0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.946 3.309 0.933 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.685 3.235 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.467 2.360 1.214 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.583 4.598 2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.098 3.682 3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.049 5.459 3.252 1.00 0.00 H new ATOM 44 N GLY A 4 -2.614 5.371 2.246 1.00 0.00 N ATOM 45 CA GLY A 4 -1.221 5.244 2.045 1.00 0.00 C ATOM 46 C GLY A 4 -0.457 5.757 3.214 1.00 0.00 C ATOM 47 O GLY A 4 -1.023 5.909 4.288 1.00 0.00 O ATOM 0 H GLY A 4 -2.900 5.477 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.970 4.197 1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.929 5.791 1.149 1.00 0.00 H new ATOM 51 N ALA A 5 0.813 6.055 2.997 1.00 0.00 N ATOM 52 CA ALA A 5 1.721 6.510 4.044 1.00 0.00 C ATOM 53 C ALA A 5 1.856 5.471 5.150 1.00 0.00 C ATOM 54 O ALA A 5 1.402 5.675 6.278 1.00 0.00 O ATOM 55 CB ALA A 5 1.360 7.898 4.591 1.00 0.00 C ATOM 0 H ALA A 5 1.251 5.988 2.078 1.00 0.00 H new ATOM 0 HA ALA A 5 2.701 6.624 3.580 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.072 8.180 5.366 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.396 8.628 3.783 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.355 7.873 5.013 1.00 0.00 H new ATOM 61 N PHE A 6 2.355 4.296 4.754 1.00 0.00 N ATOM 62 CA PHE A 6 2.673 3.185 5.663 1.00 0.00 C ATOM 63 C PHE A 6 1.443 2.559 6.329 1.00 0.00 C ATOM 64 O PHE A 6 1.572 1.867 7.334 1.00 0.00 O ATOM 65 CB PHE A 6 3.708 3.605 6.722 1.00 0.00 C ATOM 66 CG PHE A 6 5.015 4.076 6.144 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.936 3.172 5.649 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.322 5.426 6.102 1.00 0.00 C ATOM 69 CE1 PHE A 6 7.135 3.599 5.119 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.518 5.861 5.575 1.00 0.00 C ATOM 71 CZ PHE A 6 7.426 4.946 5.082 1.00 0.00 C ATOM 0 H PHE A 6 2.554 4.084 3.776 1.00 0.00 H new ATOM 0 HA PHE A 6 3.107 2.409 5.032 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.285 4.401 7.334 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.898 2.761 7.385 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.713 2.116 5.678 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.615 6.146 6.487 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.844 2.881 4.734 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.745 6.917 5.548 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.364 5.285 4.667 1.00 0.00 H new ATOM 81 N ARG A 7 0.262 2.788 5.777 1.00 0.00 N ATOM 82 CA ARG A 7 -0.945 2.141 6.295 1.00 0.00 C ATOM 83 C ARG A 7 -0.904 0.667 5.989 1.00 0.00 C ATOM 84 O ARG A 7 -0.745 0.289 4.827 1.00 0.00 O ATOM 85 CB ARG A 7 -2.226 2.729 5.690 1.00 0.00 C ATOM 86 CG ARG A 7 -2.616 4.106 6.188 1.00 0.00 C ATOM 87 CD ARG A 7 -2.893 4.110 7.680 1.00 0.00 C ATOM 88 NE ARG A 7 -3.959 3.172 8.064 1.00 0.00 N ATOM 89 CZ ARG A 7 -4.319 2.899 9.329 1.00 0.00 C ATOM 90 NH1 ARG A 7 -3.702 3.508 10.343 1.00 0.00 N ATOM 91 NH2 ARG A 7 -5.291 2.024 9.568 1.00 0.00 N ATOM 0 H ARG A 7 0.108 3.407 4.981 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.964 2.315 7.371 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.107 2.775 4.607 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.049 2.043 5.892 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.817 4.813 5.965 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.502 4.448 5.653 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.979 3.853 8.215 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.172 5.117 7.991 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.461 2.694 7.316 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.958 4.180 10.157 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.975 3.301 11.304 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.763 1.561 8.791 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.565 1.816 10.528 1.00 0.00 H new ATOM 105 N LYS A 8 -0.988 -0.149 7.021 1.00 0.00 N ATOM 106 CA LYS A 8 -1.033 -1.586 6.857 1.00 0.00 C ATOM 107 C LYS A 8 -2.323 -1.999 6.151 1.00 0.00 C ATOM 108 O LYS A 8 -3.429 -1.846 6.673 1.00 0.00 O ATOM 109 CB LYS A 8 -0.824 -2.303 8.201 1.00 0.00 C ATOM 110 CG LYS A 8 -1.777 -1.892 9.310 1.00 0.00 C ATOM 111 CD LYS A 8 -1.367 -2.521 10.623 1.00 0.00 C ATOM 112 CE LYS A 8 -2.267 -2.094 11.764 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.840 -2.693 13.043 1.00 0.00 N ATOM 0 H LYS A 8 -1.027 0.164 7.991 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.208 -1.898 6.217 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.921 -3.377 8.040 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.197 -2.122 8.536 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.784 -0.806 9.407 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.792 -2.196 9.056 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.393 -3.607 10.528 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.337 -2.245 10.851 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.258 -1.007 11.849 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.294 -2.388 11.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.477 -2.380 13.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.873 -3.730 12.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.869 -2.392 13.260 1.00 0.00 H new ATOM 127 N CYS A 9 -2.166 -2.494 4.975 1.00 0.00 N ATOM 128 CA CYS A 9 -3.263 -2.783 4.094 1.00 0.00 C ATOM 129 C CYS A 9 -3.301 -4.244 3.720 1.00 0.00 C ATOM 130 O CYS A 9 -2.444 -5.028 4.146 1.00 0.00 O ATOM 131 CB CYS A 9 -3.107 -1.927 2.848 1.00 0.00 C ATOM 132 SG CYS A 9 -1.413 -1.963 2.182 1.00 0.00 S ATOM 0 H CYS A 9 -1.252 -2.718 4.580 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.201 -2.556 4.601 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.802 -2.275 2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.380 -0.898 3.082 1.00 0.00 H new ATOM 137 N ILE A 10 -4.320 -4.611 2.974 1.00 0.00 N ATOM 138 CA ILE A 10 -4.481 -5.943 2.466 1.00 0.00 C ATOM 139 C ILE A 10 -3.835 -5.974 1.078 1.00 0.00 C ATOM 140 O ILE A 10 -4.323 -5.336 0.169 1.00 0.00 O ATOM 141 CB ILE A 10 -6.005 -6.347 2.317 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.786 -6.283 3.648 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.150 -7.735 1.718 1.00 0.00 C ATOM 144 CD1 ILE A 10 -7.122 -4.890 4.142 1.00 0.00 C ATOM 0 H ILE A 10 -5.070 -3.975 2.702 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.021 -6.645 3.161 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.438 -5.607 1.644 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.715 -6.842 3.531 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.203 -6.791 4.416 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.207 -7.984 1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.687 -7.756 0.731 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.659 -8.463 2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.670 -4.960 5.082 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.201 -4.328 4.299 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.737 -4.380 3.401 1.00 0.00 H new ATOM 156 N PRO A 11 -2.716 -6.677 0.892 1.00 0.00 N ATOM 157 CA PRO A 11 -2.057 -6.759 -0.419 1.00 0.00 C ATOM 158 C PRO A 11 -2.763 -7.757 -1.330 1.00 0.00 C ATOM 159 O PRO A 11 -2.422 -7.903 -2.500 1.00 0.00 O ATOM 160 CB PRO A 11 -0.638 -7.243 -0.087 1.00 0.00 C ATOM 161 CG PRO A 11 -0.556 -7.267 1.411 1.00 0.00 C ATOM 162 CD PRO A 11 -1.958 -7.399 1.911 1.00 0.00 C ATOM 0 HA PRO A 11 -2.070 -5.808 -0.951 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.454 -8.233 -0.505 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.112 -6.575 -0.509 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.058 -8.101 1.753 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.094 -6.355 1.789 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.267 -8.441 1.987 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.081 -6.957 2.900 1.00 0.00 H new ATOM 170 N ASP A 12 -3.743 -8.448 -0.780 1.00 0.00 N ATOM 171 CA ASP A 12 -4.568 -9.389 -1.545 1.00 0.00 C ATOM 172 C ASP A 12 -5.572 -8.628 -2.389 1.00 0.00 C ATOM 173 O ASP A 12 -6.211 -9.177 -3.289 1.00 0.00 O ATOM 174 CB ASP A 12 -5.299 -10.357 -0.614 1.00 0.00 C ATOM 175 CG ASP A 12 -4.397 -11.375 0.032 1.00 0.00 C ATOM 176 OD1 ASP A 12 -3.810 -11.083 1.096 1.00 0.00 O ATOM 177 OD2 ASP A 12 -4.283 -12.514 -0.490 1.00 0.00 O ATOM 0 H ASP A 12 -3.996 -8.380 0.206 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.913 -9.968 -2.196 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.804 -9.786 0.165 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.072 -10.877 -1.180 1.00 0.00 H new ATOM 182 N ASN A 13 -5.681 -7.363 -2.088 1.00 0.00 N ATOM 183 CA ASN A 13 -6.504 -6.414 -2.790 1.00 0.00 C ATOM 184 C ASN A 13 -6.056 -5.056 -2.341 1.00 0.00 C ATOM 185 O ASN A 13 -6.526 -4.552 -1.322 1.00 0.00 O ATOM 186 CB ASN A 13 -8.002 -6.611 -2.497 1.00 0.00 C ATOM 187 CG ASN A 13 -8.879 -5.577 -3.186 1.00 0.00 C ATOM 188 OD1 ASN A 13 -8.534 -5.056 -4.247 1.00 0.00 O ATOM 189 ND2 ASN A 13 -10.012 -5.288 -2.608 1.00 0.00 N ATOM 0 H ASN A 13 -5.174 -6.945 -1.308 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.391 -6.545 -3.866 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.302 -7.608 -2.819 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.167 -6.561 -1.421 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.644 -4.611 -3.035 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.266 -5.739 -1.729 1.00 0.00 H new ATOM 196 N ASP A 14 -5.067 -4.521 -3.054 1.00 0.00 N ATOM 197 CA ASP A 14 -4.408 -3.251 -2.704 1.00 0.00 C ATOM 198 C ASP A 14 -5.410 -2.153 -2.455 1.00 0.00 C ATOM 199 O ASP A 14 -6.148 -1.739 -3.373 1.00 0.00 O ATOM 200 CB ASP A 14 -3.481 -2.767 -3.834 1.00 0.00 C ATOM 201 CG ASP A 14 -2.291 -3.633 -4.124 1.00 0.00 C ATOM 202 OD1 ASP A 14 -2.461 -4.745 -4.651 1.00 0.00 O ATOM 203 OD2 ASP A 14 -1.161 -3.190 -3.905 1.00 0.00 O ATOM 0 H ASP A 14 -4.693 -4.955 -3.898 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.835 -3.454 -1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.070 -2.676 -4.746 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.126 -1.768 -3.583 1.00 0.00 H new ATOM 208 N LYS A 15 -5.434 -1.681 -1.245 1.00 0.00 N ATOM 209 CA LYS A 15 -6.274 -0.584 -0.872 1.00 0.00 C ATOM 210 C LYS A 15 -5.395 0.540 -0.395 1.00 0.00 C ATOM 211 O LYS A 15 -5.085 0.662 0.792 1.00 0.00 O ATOM 212 CB LYS A 15 -7.281 -1.001 0.207 1.00 0.00 C ATOM 213 CG LYS A 15 -8.307 -2.016 -0.272 1.00 0.00 C ATOM 214 CD LYS A 15 -9.179 -2.505 0.867 1.00 0.00 C ATOM 215 CE LYS A 15 -10.294 -3.413 0.373 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.245 -2.704 -0.517 1.00 0.00 N ATOM 0 H LYS A 15 -4.866 -2.050 -0.482 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.857 -0.254 -1.732 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.739 -1.419 1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.802 -0.114 0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.932 -1.566 -1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.796 -2.863 -0.730 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.565 -3.043 1.590 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.610 -1.650 1.388 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.861 -4.258 -0.162 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.834 -3.819 1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.110 -3.272 -0.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.485 -1.781 -0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.807 -2.562 -1.450 1.00 0.00 H new ATOM 230 N CYS A 16 -4.972 1.318 -1.347 1.00 0.00 N ATOM 231 CA CYS A 16 -4.093 2.440 -1.176 1.00 0.00 C ATOM 232 C CYS A 16 -4.398 3.331 -2.365 1.00 0.00 C ATOM 233 O CYS A 16 -5.228 2.931 -3.201 1.00 0.00 O ATOM 234 CB CYS A 16 -2.609 1.988 -1.254 1.00 0.00 C ATOM 235 SG CYS A 16 -2.122 0.613 -0.140 1.00 0.00 S ATOM 0 H CYS A 16 -5.246 1.180 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.236 2.930 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.395 1.690 -2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.977 2.848 -1.034 1.00 0.00 H new ATOM 240 N CYS A 17 -3.802 4.500 -2.463 1.00 0.00 N ATOM 241 CA CYS A 17 -3.974 5.325 -3.654 1.00 0.00 C ATOM 242 C CYS A 17 -3.243 4.695 -4.854 1.00 0.00 C ATOM 243 O CYS A 17 -2.115 5.057 -5.192 1.00 0.00 O ATOM 244 CB CYS A 17 -3.514 6.762 -3.405 1.00 0.00 C ATOM 245 SG CYS A 17 -4.448 7.627 -2.083 1.00 0.00 S ATOM 0 H CYS A 17 -3.200 4.903 -1.745 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.037 5.367 -3.892 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.456 6.753 -3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.608 7.328 -4.332 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.500 6.874 -1.025 1.00 0.00 H new ATOM 250 N ARG A 18 -3.891 3.717 -5.452 1.00 0.00 N ATOM 251 CA ARG A 18 -3.334 2.920 -6.524 1.00 0.00 C ATOM 252 C ARG A 18 -3.317 3.744 -7.814 1.00 0.00 C ATOM 253 O ARG A 18 -4.278 4.482 -8.081 1.00 0.00 O ATOM 254 CB ARG A 18 -4.206 1.665 -6.716 1.00 0.00 C ATOM 255 CG ARG A 18 -3.621 0.627 -7.658 1.00 0.00 C ATOM 256 CD ARG A 18 -4.630 -0.451 -8.027 1.00 0.00 C ATOM 257 NE ARG A 18 -5.177 -1.184 -6.875 1.00 0.00 N ATOM 258 CZ ARG A 18 -5.767 -2.397 -6.962 1.00 0.00 C ATOM 259 NH1 ARG A 18 -5.848 -3.024 -8.140 1.00 0.00 N ATOM 260 NH2 ARG A 18 -6.280 -2.970 -5.879 1.00 0.00 N ATOM 0 H ARG A 18 -4.842 3.448 -5.200 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.315 2.623 -6.278 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.372 1.202 -5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.182 1.971 -7.094 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.270 1.119 -8.565 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.752 0.164 -7.190 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.453 0.009 -8.575 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.155 -1.162 -8.703 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.107 -0.751 -5.954 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.464 -2.587 -8.978 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.294 -3.939 -8.201 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.229 -2.495 -4.978 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.725 -3.885 -5.948 1.00 0.00 H new ATOM 274 N PRO A 19 -2.256 3.639 -8.647 1.00 0.00 N ATOM 275 CA PRO A 19 -1.088 2.784 -8.422 1.00 0.00 C ATOM 276 C PRO A 19 0.138 3.584 -7.975 1.00 0.00 C ATOM 277 O PRO A 19 1.272 3.155 -8.163 1.00 0.00 O ATOM 278 CB PRO A 19 -0.860 2.238 -9.830 1.00 0.00 C ATOM 279 CG PRO A 19 -1.302 3.345 -10.752 1.00 0.00 C ATOM 280 CD PRO A 19 -2.127 4.317 -9.933 1.00 0.00 C ATOM 0 HA PRO A 19 -1.240 2.038 -7.642 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.188 1.985 -9.991 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.437 1.329 -9.999 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.439 3.848 -11.189 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.890 2.944 -11.578 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.630 5.282 -9.832 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.099 4.505 -10.389 1.00 0.00 H new ATOM 288 N ASN A 20 -0.102 4.738 -7.399 1.00 0.00 N ATOM 289 CA ASN A 20 0.976 5.597 -6.914 1.00 0.00 C ATOM 290 C ASN A 20 1.485 5.054 -5.602 1.00 0.00 C ATOM 291 O ASN A 20 2.692 5.052 -5.317 1.00 0.00 O ATOM 292 CB ASN A 20 0.503 7.057 -6.742 1.00 0.00 C ATOM 293 CG ASN A 20 0.120 7.748 -8.053 1.00 0.00 C ATOM 294 OD1 ASN A 20 -0.344 7.120 -9.009 1.00 0.00 O ATOM 295 ND2 ASN A 20 0.280 9.043 -8.101 1.00 0.00 N ATOM 0 H ASN A 20 -1.038 5.114 -7.250 1.00 0.00 H new ATOM 0 HA ASN A 20 1.779 5.600 -7.652 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.356 7.073 -6.071 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.295 7.630 -6.260 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.019 9.558 -8.942 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.666 9.539 -7.298 1.00 0.00 H new ATOM 302 N LEU A 21 0.555 4.590 -4.811 1.00 0.00 N ATOM 303 CA LEU A 21 0.834 3.963 -3.556 1.00 0.00 C ATOM 304 C LEU A 21 0.286 2.562 -3.649 1.00 0.00 C ATOM 305 O LEU A 21 -0.905 2.375 -3.936 1.00 0.00 O ATOM 306 CB LEU A 21 0.151 4.724 -2.404 1.00 0.00 C ATOM 307 CG LEU A 21 0.429 6.238 -2.333 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.252 6.855 -1.133 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.917 6.513 -2.284 1.00 0.00 C ATOM 0 H LEU A 21 -0.440 4.641 -5.031 1.00 0.00 H new ATOM 0 HA LEU A 21 1.905 3.960 -3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.926 4.576 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.464 4.273 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 21 0.022 6.693 -3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.041 7.924 -1.105 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.328 6.699 -1.206 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.122 6.387 -0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.087 7.589 -2.234 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.346 6.037 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.391 6.112 -3.180 1.00 0.00 H new ATOM 321 N VAL A 22 1.121 1.596 -3.452 1.00 0.00 N ATOM 322 CA VAL A 22 0.718 0.214 -3.602 1.00 0.00 C ATOM 323 C VAL A 22 0.878 -0.529 -2.307 1.00 0.00 C ATOM 324 O VAL A 22 1.636 -0.107 -1.432 1.00 0.00 O ATOM 325 CB VAL A 22 1.503 -0.515 -4.719 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.242 0.124 -6.071 1.00 0.00 C ATOM 327 CG2 VAL A 22 2.994 -0.546 -4.416 1.00 0.00 C ATOM 0 H VAL A 22 2.096 1.727 -3.184 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.333 0.227 -3.890 1.00 0.00 H new ATOM 0 HB VAL A 22 1.148 -1.545 -4.755 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.805 -0.406 -6.839 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.178 0.070 -6.299 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.556 1.168 -6.047 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.518 -1.065 -5.219 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.370 0.474 -4.337 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.163 -1.069 -3.475 1.00 0.00 H new ATOM 337 N CYS A 23 0.204 -1.621 -2.184 1.00 0.00 N ATOM 338 CA CYS A 23 0.248 -2.376 -0.983 1.00 0.00 C ATOM 339 C CYS A 23 1.255 -3.499 -1.161 1.00 0.00 C ATOM 340 O CYS A 23 1.085 -4.394 -2.015 1.00 0.00 O ATOM 341 CB CYS A 23 -1.143 -2.915 -0.657 1.00 0.00 C ATOM 342 SG CYS A 23 -1.309 -3.608 1.011 1.00 0.00 S ATOM 0 H CYS A 23 -0.392 -2.014 -2.913 1.00 0.00 H new ATOM 0 HA CYS A 23 0.559 -1.751 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.868 -2.110 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.400 -3.685 -1.384 1.00 0.00 H new ATOM 347 N SER A 24 2.341 -3.410 -0.434 1.00 0.00 N ATOM 348 CA SER A 24 3.388 -4.399 -0.488 1.00 0.00 C ATOM 349 C SER A 24 2.919 -5.677 0.166 1.00 0.00 C ATOM 350 O SER A 24 2.218 -5.632 1.156 1.00 0.00 O ATOM 351 CB SER A 24 4.635 -3.864 0.233 1.00 0.00 C ATOM 352 OG SER A 24 5.703 -4.813 0.262 1.00 0.00 O ATOM 0 H SER A 24 2.524 -2.645 0.215 1.00 0.00 H new ATOM 0 HA SER A 24 3.638 -4.607 -1.528 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.975 -2.955 -0.263 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.370 -3.590 1.254 1.00 0.00 H new ATOM 0 HG SER A 24 6.437 -4.462 0.808 1.00 0.00 H new ATOM 358 N ARG A 25 3.297 -6.805 -0.388 1.00 0.00 N ATOM 359 CA ARG A 25 2.967 -8.074 0.218 1.00 0.00 C ATOM 360 C ARG A 25 3.949 -8.321 1.339 1.00 0.00 C ATOM 361 O ARG A 25 3.575 -8.717 2.434 1.00 0.00 O ATOM 362 CB ARG A 25 3.066 -9.218 -0.792 1.00 0.00 C ATOM 363 CG ARG A 25 2.118 -9.134 -1.969 1.00 0.00 C ATOM 364 CD ARG A 25 2.369 -10.289 -2.916 1.00 0.00 C ATOM 365 NE ARG A 25 1.440 -10.316 -4.045 1.00 0.00 N ATOM 366 CZ ARG A 25 1.611 -11.026 -5.168 1.00 0.00 C ATOM 367 NH1 ARG A 25 2.730 -11.726 -5.358 1.00 0.00 N ATOM 368 NH2 ARG A 25 0.660 -11.019 -6.105 1.00 0.00 N ATOM 0 H ARG A 25 3.831 -6.871 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 25 1.941 -8.038 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.087 -9.256 -1.172 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.886 -10.157 -0.269 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.086 -9.157 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.256 -8.187 -2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.389 -10.226 -3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.290 -11.226 -2.365 1.00 0.00 H new ATOM 0 HE ARG A 25 0.595 -9.749 -3.972 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.461 -11.723 -4.646 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.855 -12.265 -6.215 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.191 -10.475 -5.964 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.785 -11.558 -6.962 1.00 0.00 H new ATOM 382 N LEU A 26 5.203 -8.006 1.055 1.00 0.00 N ATOM 383 CA LEU A 26 6.309 -8.219 1.966 1.00 0.00 C ATOM 384 C LEU A 26 6.135 -7.396 3.233 1.00 0.00 C ATOM 385 O LEU A 26 6.189 -7.923 4.350 1.00 0.00 O ATOM 386 CB LEU A 26 7.633 -7.841 1.272 1.00 0.00 C ATOM 387 CG LEU A 26 8.923 -8.058 2.079 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.127 -9.525 2.386 1.00 0.00 C ATOM 389 CD2 LEU A 26 10.123 -7.497 1.338 1.00 0.00 C ATOM 0 H LEU A 26 5.482 -7.588 0.168 1.00 0.00 H new ATOM 0 HA LEU A 26 6.331 -9.273 2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.709 -8.415 0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.581 -6.789 0.990 1.00 0.00 H new ATOM 0 HG LEU A 26 8.823 -7.523 3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.046 -9.653 2.958 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.283 -9.896 2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.199 -10.085 1.454 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.025 -7.662 1.928 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.223 -7.998 0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.985 -6.428 1.178 1.00 0.00 H new ATOM 401 N HIS A 27 5.896 -6.119 3.057 1.00 0.00 N ATOM 402 CA HIS A 27 5.775 -5.218 4.190 1.00 0.00 C ATOM 403 C HIS A 27 4.343 -5.145 4.677 1.00 0.00 C ATOM 404 O HIS A 27 4.090 -4.777 5.817 1.00 0.00 O ATOM 405 CB HIS A 27 6.275 -3.821 3.830 1.00 0.00 C ATOM 406 CG HIS A 27 7.694 -3.778 3.352 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.180 -3.893 2.099 1.00 0.00 N flip ATOM 408 CD2 HIS A 27 8.789 -3.589 4.170 1.00 0.00 C flip ATOM 409 CE1 HIS A 27 9.564 -3.774 2.131 1.00 0.00 C flip ATOM 410 NE2 HIS A 27 9.880 -3.593 3.404 1.00 0.00 N flip ATOM 0 H HIS A 27 5.781 -5.676 2.145 1.00 0.00 H new ATOM 0 HA HIS A 27 6.395 -5.615 4.994 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.630 -3.406 3.055 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.179 -3.177 4.704 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.766 -3.460 5.242 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.242 -3.820 1.291 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.831 -3.473 3.752 1.00 0.00 H new ATOM 418 N ARG A 28 3.415 -5.504 3.800 1.00 0.00 N ATOM 419 CA ARG A 28 1.989 -5.496 4.064 1.00 0.00 C ATOM 420 C ARG A 28 1.488 -4.074 4.444 1.00 0.00 C ATOM 421 O ARG A 28 0.638 -3.886 5.328 1.00 0.00 O ATOM 422 CB ARG A 28 1.620 -6.581 5.097 1.00 0.00 C ATOM 423 CG ARG A 28 0.132 -6.801 5.240 1.00 0.00 C ATOM 424 CD ARG A 28 -0.191 -7.884 6.248 1.00 0.00 C ATOM 425 NE ARG A 28 0.205 -9.216 5.787 1.00 0.00 N ATOM 426 CZ ARG A 28 0.537 -10.232 6.583 1.00 0.00 C ATOM 427 NH1 ARG A 28 0.625 -10.054 7.895 1.00 0.00 N ATOM 428 NH2 ARG A 28 0.782 -11.422 6.060 1.00 0.00 N ATOM 0 H ARG A 28 3.645 -5.818 2.857 1.00 0.00 H new ATOM 0 HA ARG A 28 1.460 -5.754 3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.091 -7.520 4.808 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.032 -6.302 6.067 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.344 -5.869 5.545 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.289 -7.071 4.271 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.315 -7.663 7.188 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.262 -7.877 6.453 1.00 0.00 H new ATOM 0 HE ARG A 28 0.229 -9.379 4.780 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.438 -9.136 8.299 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.879 -10.835 8.500 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.717 -11.559 5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.036 -12.203 6.665 1.00 0.00 H new ATOM 442 N TRP A 29 2.026 -3.078 3.768 1.00 0.00 N ATOM 443 CA TRP A 29 1.581 -1.713 3.950 1.00 0.00 C ATOM 444 C TRP A 29 1.661 -0.957 2.639 1.00 0.00 C ATOM 445 O TRP A 29 2.306 -1.426 1.676 1.00 0.00 O ATOM 446 CB TRP A 29 2.327 -0.946 5.092 1.00 0.00 C ATOM 447 CG TRP A 29 3.797 -0.639 4.878 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.350 0.168 3.920 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.886 -1.069 5.700 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.709 0.220 4.072 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.064 -0.521 5.155 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.984 -1.875 6.830 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.315 -0.751 5.704 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.227 -2.102 7.376 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.377 -1.542 6.810 1.00 0.00 C ATOM 0 H TRP A 29 2.775 -3.191 3.085 1.00 0.00 H new ATOM 0 HA TRP A 29 0.542 -1.770 4.274 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.807 -0.003 5.261 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.234 -1.530 6.008 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.794 0.689 3.155 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.353 0.733 3.469 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.101 -2.314 7.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.206 -0.320 5.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.316 -2.722 8.256 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.337 -1.742 7.261 1.00 0.00 H new ATOM 466 N CYS A 30 1.003 0.178 2.597 1.00 0.00 N ATOM 467 CA CYS A 30 1.008 1.036 1.435 1.00 0.00 C ATOM 468 C CYS A 30 2.344 1.731 1.310 1.00 0.00 C ATOM 469 O CYS A 30 2.667 2.646 2.097 1.00 0.00 O ATOM 470 CB CYS A 30 -0.076 2.094 1.544 1.00 0.00 C ATOM 471 SG CYS A 30 -1.786 1.481 1.669 1.00 0.00 S ATOM 0 H CYS A 30 0.445 0.534 3.373 1.00 0.00 H new ATOM 0 HA CYS A 30 0.824 0.415 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.132 2.709 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.008 2.745 0.673 1.00 0.00 H new ATOM 476 N LYS A 31 3.110 1.299 0.351 1.00 0.00 N ATOM 477 CA LYS A 31 4.412 1.834 0.103 1.00 0.00 C ATOM 478 C LYS A 31 4.372 2.701 -1.140 1.00 0.00 C ATOM 479 O LYS A 31 3.389 2.684 -1.896 1.00 0.00 O ATOM 480 CB LYS A 31 5.454 0.717 -0.062 1.00 0.00 C ATOM 481 CG LYS A 31 5.222 -0.200 -1.257 1.00 0.00 C ATOM 482 CD LYS A 31 6.341 -1.224 -1.409 1.00 0.00 C ATOM 483 CE LYS A 31 7.684 -0.599 -1.774 1.00 0.00 C ATOM 484 NZ LYS A 31 7.656 0.109 -3.072 1.00 0.00 N ATOM 0 H LYS A 31 2.841 0.553 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 31 4.707 2.437 0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.441 1.170 -0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.466 0.113 0.845 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.270 -0.717 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.150 0.398 -2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.447 -1.777 -0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.063 -1.945 -2.178 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.978 0.100 -0.991 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.445 -1.379 -1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.589 0.038 -3.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.938 -0.323 -3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.422 1.110 -2.916 1.00 0.00 H new ATOM 498 N TYR A 32 5.430 3.410 -1.363 1.00 0.00 N ATOM 499 CA TYR A 32 5.526 4.329 -2.461 1.00 0.00 C ATOM 500 C TYR A 32 6.175 3.635 -3.644 1.00 0.00 C ATOM 501 O TYR A 32 7.064 2.793 -3.456 1.00 0.00 O ATOM 502 CB TYR A 32 6.369 5.543 -2.026 1.00 0.00 C ATOM 503 CG TYR A 32 5.793 6.286 -0.830 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.969 7.373 -1.014 1.00 0.00 C ATOM 505 CD2 TYR A 32 6.051 5.879 0.482 1.00 0.00 C ATOM 506 CE1 TYR A 32 4.410 8.036 0.045 1.00 0.00 C ATOM 507 CE2 TYR A 32 5.497 6.547 1.555 1.00 0.00 C ATOM 508 CZ TYR A 32 4.673 7.623 1.326 1.00 0.00 C ATOM 509 OH TYR A 32 4.096 8.287 2.377 1.00 0.00 O ATOM 0 H TYR A 32 6.267 3.370 -0.782 1.00 0.00 H new ATOM 0 HA TYR A 32 4.532 4.668 -2.754 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.377 5.207 -1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.456 6.234 -2.865 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.758 7.711 -2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.693 5.029 0.659 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.763 8.883 -0.128 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.709 6.227 2.565 1.00 0.00 H new ATOM 0 HH TYR A 32 3.232 8.654 2.097 1.00 0.00 H new ATOM 519 N VAL A 33 5.684 3.911 -4.839 1.00 0.00 N ATOM 520 CA VAL A 33 6.295 3.406 -6.060 1.00 0.00 C ATOM 521 C VAL A 33 6.502 4.518 -7.064 1.00 0.00 C ATOM 522 O VAL A 33 5.644 4.822 -7.902 1.00 0.00 O ATOM 523 CB VAL A 33 5.562 2.193 -6.710 1.00 0.00 C ATOM 524 CG1 VAL A 33 5.839 0.929 -5.935 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.070 2.433 -6.779 1.00 0.00 C ATOM 0 H VAL A 33 4.856 4.487 -4.992 1.00 0.00 H new ATOM 0 HA VAL A 33 7.264 3.015 -5.749 1.00 0.00 H new ATOM 0 HB VAL A 33 5.943 2.080 -7.725 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.319 0.094 -6.404 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.911 0.733 -5.930 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.487 1.046 -4.910 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.584 1.571 -7.237 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.678 2.579 -5.772 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.872 3.322 -7.378 1.00 0.00 H new