USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 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 -172:sc= 1.11 USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= 0.653 F(o=-1.7,f=1.8) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0687) USER MOD Single : A 13 ASN : amide:sc= -0.238 X(o=-0.24,f=-0.13) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 55:sc= 0.387 USER MOD Single : A 20 ASN : amide:sc= -0.0609 K(o=-0.061,f=-2.3!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.277 6.756 0.959 1.00 0.00 N ATOM 26 CA LEU A 3 -4.790 5.569 1.615 1.00 0.00 C ATOM 27 C LEU A 3 -3.337 5.346 1.271 1.00 0.00 C ATOM 28 O LEU A 3 -2.961 5.192 0.099 1.00 0.00 O ATOM 29 CB LEU A 3 -5.616 4.359 1.236 1.00 0.00 C ATOM 30 CG LEU A 3 -7.105 4.403 1.608 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.825 3.177 1.078 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.275 4.492 3.116 1.00 0.00 C ATOM 0 HA LEU A 3 -4.881 5.712 2.692 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.538 4.216 0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.172 3.482 1.707 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.542 5.291 1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.879 3.227 1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.734 3.142 -0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.380 2.280 1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.337 4.522 3.361 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.819 3.621 3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.792 5.397 3.484 1.00 0.00 H new ATOM 44 N GLY A 4 -2.546 5.345 2.279 1.00 0.00 N ATOM 45 CA GLY A 4 -1.134 5.230 2.132 1.00 0.00 C ATOM 46 C GLY A 4 -0.444 5.421 3.438 1.00 0.00 C ATOM 47 O GLY A 4 -0.837 4.811 4.415 1.00 0.00 O ATOM 0 H GLY A 4 -2.861 5.425 3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.886 4.250 1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.778 5.971 1.417 1.00 0.00 H new ATOM 51 N ALA A 5 0.602 6.250 3.446 1.00 0.00 N ATOM 52 CA ALA A 5 1.363 6.620 4.658 1.00 0.00 C ATOM 53 C ALA A 5 1.872 5.409 5.437 1.00 0.00 C ATOM 54 O ALA A 5 2.052 5.478 6.659 1.00 0.00 O ATOM 55 CB ALA A 5 0.538 7.524 5.556 1.00 0.00 C ATOM 0 H ALA A 5 0.956 6.695 2.599 1.00 0.00 H new ATOM 0 HA ALA A 5 2.244 7.164 4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.118 7.784 6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.275 8.433 5.015 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.372 7.005 5.857 1.00 0.00 H new ATOM 61 N PHE A 6 2.144 4.322 4.720 1.00 0.00 N ATOM 62 CA PHE A 6 2.660 3.087 5.299 1.00 0.00 C ATOM 63 C PHE A 6 1.660 2.485 6.272 1.00 0.00 C ATOM 64 O PHE A 6 2.032 1.897 7.285 1.00 0.00 O ATOM 65 CB PHE A 6 4.035 3.315 5.965 1.00 0.00 C ATOM 66 CG PHE A 6 5.075 3.813 5.004 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.286 5.175 4.829 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.827 2.924 4.265 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.227 5.629 3.932 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.769 3.372 3.370 1.00 0.00 C ATOM 71 CZ PHE A 6 6.971 4.725 3.200 1.00 0.00 C ATOM 0 H PHE A 6 2.011 4.274 3.710 1.00 0.00 H new ATOM 0 HA PHE A 6 2.806 2.370 4.491 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.925 4.033 6.777 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.377 2.381 6.410 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.707 5.884 5.402 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.674 1.862 4.391 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.383 6.690 3.801 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.351 2.664 2.800 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.710 5.077 2.496 1.00 0.00 H new ATOM 81 N ARG A 7 0.384 2.627 5.963 1.00 0.00 N ATOM 82 CA ARG A 7 -0.640 2.020 6.778 1.00 0.00 C ATOM 83 C ARG A 7 -0.859 0.605 6.291 1.00 0.00 C ATOM 84 O ARG A 7 -0.797 0.357 5.074 1.00 0.00 O ATOM 85 CB ARG A 7 -1.954 2.812 6.747 1.00 0.00 C ATOM 86 CG ARG A 7 -1.884 4.265 7.255 1.00 0.00 C ATOM 87 CD ARG A 7 -1.459 4.389 8.721 1.00 0.00 C ATOM 88 NE ARG A 7 -0.034 4.099 8.943 1.00 0.00 N ATOM 89 CZ ARG A 7 0.609 4.282 10.102 1.00 0.00 C ATOM 90 NH1 ARG A 7 -0.054 4.721 11.174 1.00 0.00 N ATOM 91 NH2 ARG A 7 1.910 4.014 10.190 1.00 0.00 N ATOM 0 H ARG A 7 0.039 3.153 5.160 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.307 2.019 7.816 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.322 2.825 5.721 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.692 2.275 7.344 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.183 4.823 6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.861 4.731 7.129 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.675 5.399 9.070 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.059 3.708 9.324 1.00 0.00 H new ATOM 0 HE ARG A 7 0.502 3.732 8.157 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.053 4.918 11.111 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.438 4.860 12.057 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.416 3.669 9.374 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.401 4.153 11.073 1.00 0.00 H new ATOM 105 N LYS A 8 -1.079 -0.305 7.223 1.00 0.00 N ATOM 106 CA LYS A 8 -1.240 -1.725 6.935 1.00 0.00 C ATOM 107 C LYS A 8 -2.391 -1.977 5.972 1.00 0.00 C ATOM 108 O LYS A 8 -3.517 -1.520 6.186 1.00 0.00 O ATOM 109 CB LYS A 8 -1.419 -2.527 8.226 1.00 0.00 C ATOM 110 CG LYS A 8 -0.212 -2.471 9.158 1.00 0.00 C ATOM 111 CD LYS A 8 -0.443 -3.297 10.413 1.00 0.00 C ATOM 112 CE LYS A 8 0.770 -3.275 11.337 1.00 0.00 C ATOM 113 NZ LYS A 8 1.057 -1.934 11.870 1.00 0.00 N ATOM 0 H LYS A 8 -1.152 -0.079 8.215 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.327 -2.065 6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.294 -2.152 8.757 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.622 -3.567 7.971 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.671 -2.839 8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.011 -1.436 9.434 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.313 -2.913 10.946 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.669 -4.326 10.134 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.602 -3.962 12.166 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.642 -3.639 10.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.802 -2.000 12.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.377 -1.315 11.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.195 -1.538 12.296 1.00 0.00 H new ATOM 127 N CYS A 9 -2.100 -2.684 4.931 1.00 0.00 N ATOM 128 CA CYS A 9 -3.046 -2.956 3.889 1.00 0.00 C ATOM 129 C CYS A 9 -3.210 -4.451 3.716 1.00 0.00 C ATOM 130 O CYS A 9 -2.531 -5.244 4.385 1.00 0.00 O ATOM 131 CB CYS A 9 -2.569 -2.317 2.585 1.00 0.00 C ATOM 132 SG CYS A 9 -0.879 -2.805 2.103 1.00 0.00 S ATOM 0 H CYS A 9 -1.182 -3.099 4.773 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.013 -2.531 4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.258 -2.588 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.609 -1.232 2.686 1.00 0.00 H new ATOM 137 N ILE A 10 -4.116 -4.839 2.853 1.00 0.00 N ATOM 138 CA ILE A 10 -4.350 -6.222 2.578 1.00 0.00 C ATOM 139 C ILE A 10 -3.728 -6.519 1.219 1.00 0.00 C ATOM 140 O ILE A 10 -4.162 -5.966 0.227 1.00 0.00 O ATOM 141 CB ILE A 10 -5.875 -6.525 2.512 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.610 -5.979 3.759 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.122 -8.024 2.360 1.00 0.00 C ATOM 144 CD1 ILE A 10 -6.116 -6.528 5.088 1.00 0.00 C ATOM 0 H ILE A 10 -4.709 -4.199 2.325 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.916 -6.837 3.367 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.277 -6.017 1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.513 -4.893 3.773 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.672 -6.203 3.663 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.195 -8.213 2.316 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.653 -8.379 1.442 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.695 -8.551 3.213 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.692 -6.086 5.901 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.239 -7.611 5.103 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.062 -6.281 5.214 1.00 0.00 H new ATOM 156 N PRO A 11 -2.693 -7.365 1.149 1.00 0.00 N ATOM 157 CA PRO A 11 -2.005 -7.674 -0.129 1.00 0.00 C ATOM 158 C PRO A 11 -2.921 -8.383 -1.136 1.00 0.00 C ATOM 159 O PRO A 11 -2.677 -8.375 -2.331 1.00 0.00 O ATOM 160 CB PRO A 11 -0.871 -8.614 0.297 1.00 0.00 C ATOM 161 CG PRO A 11 -0.706 -8.391 1.763 1.00 0.00 C ATOM 162 CD PRO A 11 -2.073 -8.067 2.285 1.00 0.00 C ATOM 0 HA PRO A 11 -1.670 -6.768 -0.634 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.120 -9.653 0.083 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.050 -8.389 -0.241 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.302 -9.278 2.250 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.010 -7.575 1.958 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.627 -8.966 2.557 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.029 -7.439 3.174 1.00 0.00 H new ATOM 170 N ASP A 12 -3.982 -8.972 -0.626 1.00 0.00 N ATOM 171 CA ASP A 12 -4.950 -9.704 -1.444 1.00 0.00 C ATOM 172 C ASP A 12 -5.966 -8.750 -2.084 1.00 0.00 C ATOM 173 O ASP A 12 -6.701 -9.109 -3.012 1.00 0.00 O ATOM 174 CB ASP A 12 -5.651 -10.762 -0.580 1.00 0.00 C ATOM 175 CG ASP A 12 -6.784 -11.482 -1.282 1.00 0.00 C ATOM 176 OD1 ASP A 12 -6.532 -12.226 -2.243 1.00 0.00 O ATOM 177 OD2 ASP A 12 -7.950 -11.328 -0.856 1.00 0.00 O ATOM 0 H ASP A 12 -4.206 -8.962 0.369 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.422 -10.204 -2.256 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.914 -11.496 -0.255 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.041 -10.282 0.318 1.00 0.00 H new ATOM 182 N ASN A 13 -5.970 -7.535 -1.614 1.00 0.00 N ATOM 183 CA ASN A 13 -6.840 -6.496 -2.118 1.00 0.00 C ATOM 184 C ASN A 13 -6.296 -5.149 -1.733 1.00 0.00 C ATOM 185 O ASN A 13 -6.620 -4.586 -0.689 1.00 0.00 O ATOM 186 CB ASN A 13 -8.346 -6.687 -1.749 1.00 0.00 C ATOM 187 CG ASN A 13 -8.649 -6.850 -0.260 1.00 0.00 C ATOM 188 OD1 ASN A 13 -8.879 -5.880 0.455 1.00 0.00 O ATOM 189 ND2 ASN A 13 -8.697 -8.079 0.208 1.00 0.00 N ATOM 0 H ASN A 13 -5.360 -7.227 -0.856 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.840 -6.568 -3.206 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.904 -5.828 -2.122 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.721 -7.565 -2.275 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.930 -8.243 1.187 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.501 -8.868 -0.409 1.00 0.00 H new ATOM 196 N ASP A 14 -5.374 -4.689 -2.544 1.00 0.00 N ATOM 197 CA ASP A 14 -4.684 -3.442 -2.302 1.00 0.00 C ATOM 198 C ASP A 14 -5.621 -2.261 -2.368 1.00 0.00 C ATOM 199 O ASP A 14 -6.290 -2.008 -3.381 1.00 0.00 O ATOM 200 CB ASP A 14 -3.474 -3.232 -3.243 1.00 0.00 C ATOM 201 CG ASP A 14 -3.824 -2.998 -4.694 1.00 0.00 C ATOM 202 OD1 ASP A 14 -4.013 -3.969 -5.442 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.873 -1.831 -5.137 1.00 0.00 O ATOM 0 H ASP A 14 -5.079 -5.170 -3.394 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.292 -3.511 -1.287 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.897 -2.381 -2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.827 -4.107 -3.178 1.00 0.00 H new ATOM 208 N LYS A 15 -5.741 -1.610 -1.264 1.00 0.00 N ATOM 209 CA LYS A 15 -6.491 -0.414 -1.160 1.00 0.00 C ATOM 210 C LYS A 15 -5.591 0.701 -0.669 1.00 0.00 C ATOM 211 O LYS A 15 -5.409 0.905 0.527 1.00 0.00 O ATOM 212 CB LYS A 15 -7.780 -0.617 -0.326 1.00 0.00 C ATOM 213 CG LYS A 15 -7.593 -1.362 0.995 1.00 0.00 C ATOM 214 CD LYS A 15 -8.937 -1.690 1.631 1.00 0.00 C ATOM 215 CE LYS A 15 -8.775 -2.509 2.902 1.00 0.00 C ATOM 216 NZ LYS A 15 -10.081 -2.890 3.485 1.00 0.00 N ATOM 0 H LYS A 15 -5.308 -1.904 -0.388 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.854 -0.115 -2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.214 0.360 -0.115 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.503 -1.162 -0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.034 -2.282 0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.002 -0.754 1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.466 -0.765 1.860 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.551 -2.241 0.919 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.199 -3.408 2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.205 -1.936 3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.926 -3.447 4.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.621 -2.032 3.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.615 -3.459 2.798 1.00 0.00 H new ATOM 230 N CYS A 16 -4.957 1.346 -1.618 1.00 0.00 N ATOM 231 CA CYS A 16 -4.038 2.433 -1.381 1.00 0.00 C ATOM 232 C CYS A 16 -4.259 3.390 -2.549 1.00 0.00 C ATOM 233 O CYS A 16 -5.042 3.056 -3.453 1.00 0.00 O ATOM 234 CB CYS A 16 -2.574 1.911 -1.412 1.00 0.00 C ATOM 235 SG CYS A 16 -2.235 0.386 -0.423 1.00 0.00 S ATOM 0 H CYS A 16 -5.070 1.122 -2.607 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.201 2.904 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.301 1.715 -2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.919 2.705 -1.054 1.00 0.00 H new ATOM 240 N CYS A 17 -3.662 4.559 -2.551 1.00 0.00 N ATOM 241 CA CYS A 17 -3.779 5.431 -3.714 1.00 0.00 C ATOM 242 C CYS A 17 -2.987 4.898 -4.916 1.00 0.00 C ATOM 243 O CYS A 17 -1.845 5.280 -5.144 1.00 0.00 O ATOM 244 CB CYS A 17 -3.366 6.857 -3.392 1.00 0.00 C ATOM 245 SG CYS A 17 -4.439 7.704 -2.202 1.00 0.00 S ATOM 0 H CYS A 17 -3.101 4.929 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.834 5.439 -3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.349 6.847 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.346 7.433 -4.317 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.520 6.999 -1.113 1.00 0.00 H new ATOM 250 N ARG A 18 -3.586 3.977 -5.645 1.00 0.00 N ATOM 251 CA ARG A 18 -2.959 3.402 -6.818 1.00 0.00 C ATOM 252 C ARG A 18 -3.006 4.400 -7.983 1.00 0.00 C ATOM 253 O ARG A 18 -3.873 5.279 -8.015 1.00 0.00 O ATOM 254 CB ARG A 18 -3.620 2.063 -7.224 1.00 0.00 C ATOM 255 CG ARG A 18 -5.114 2.149 -7.489 1.00 0.00 C ATOM 256 CD ARG A 18 -5.642 0.914 -8.220 1.00 0.00 C ATOM 257 NE ARG A 18 -5.428 -0.358 -7.503 1.00 0.00 N ATOM 258 CZ ARG A 18 -5.989 -1.532 -7.858 1.00 0.00 C ATOM 259 NH1 ARG A 18 -6.894 -1.576 -8.840 1.00 0.00 N ATOM 260 NH2 ARG A 18 -5.665 -2.641 -7.224 1.00 0.00 N ATOM 0 H ARG A 18 -4.515 3.608 -5.443 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.919 3.190 -6.570 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.127 1.686 -8.120 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.446 1.333 -6.434 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.643 2.263 -6.543 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.326 3.039 -8.082 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.710 1.041 -8.398 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.161 0.852 -9.196 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.817 -0.349 -6.687 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.163 -0.720 -9.324 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.316 -2.466 -9.105 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.988 -2.613 -6.462 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.092 -3.527 -7.495 1.00 0.00 H new ATOM 274 N PRO A 19 -2.058 4.318 -8.929 1.00 0.00 N ATOM 275 CA PRO A 19 -0.945 3.362 -8.895 1.00 0.00 C ATOM 276 C PRO A 19 0.310 3.966 -8.259 1.00 0.00 C ATOM 277 O PRO A 19 1.371 3.349 -8.242 1.00 0.00 O ATOM 278 CB PRO A 19 -0.706 3.110 -10.374 1.00 0.00 C ATOM 279 CG PRO A 19 -1.016 4.414 -11.036 1.00 0.00 C ATOM 280 CD PRO A 19 -2.031 5.123 -10.166 1.00 0.00 C ATOM 0 HA PRO A 19 -1.166 2.471 -8.307 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.323 2.805 -10.562 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.348 2.313 -10.749 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.114 5.016 -11.144 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.413 4.253 -12.038 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.737 6.153 -9.966 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.011 5.158 -10.642 1.00 0.00 H new ATOM 288 N ASN A 20 0.159 5.168 -7.733 1.00 0.00 N ATOM 289 CA ASN A 20 1.260 5.911 -7.120 1.00 0.00 C ATOM 290 C ASN A 20 1.718 5.233 -5.852 1.00 0.00 C ATOM 291 O ASN A 20 2.885 5.323 -5.464 1.00 0.00 O ATOM 292 CB ASN A 20 0.849 7.372 -6.828 1.00 0.00 C ATOM 293 CG ASN A 20 0.570 8.199 -8.082 1.00 0.00 C ATOM 294 OD1 ASN A 20 0.158 7.675 -9.124 1.00 0.00 O ATOM 295 ND2 ASN A 20 0.774 9.486 -7.989 1.00 0.00 N ATOM 0 H ASN A 20 -0.732 5.664 -7.716 1.00 0.00 H new ATOM 0 HA ASN A 20 2.089 5.925 -7.827 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.042 7.370 -6.200 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.641 7.854 -6.255 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.593 10.090 -8.791 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.114 9.887 -7.115 1.00 0.00 H new ATOM 302 N LEU A 21 0.793 4.583 -5.197 1.00 0.00 N ATOM 303 CA LEU A 21 1.054 3.821 -4.012 1.00 0.00 C ATOM 304 C LEU A 21 0.577 2.410 -4.236 1.00 0.00 C ATOM 305 O LEU A 21 -0.450 2.188 -4.900 1.00 0.00 O ATOM 306 CB LEU A 21 0.329 4.398 -2.774 1.00 0.00 C ATOM 307 CG LEU A 21 0.799 5.758 -2.214 1.00 0.00 C ATOM 308 CD1 LEU A 21 0.533 6.929 -3.151 1.00 0.00 C ATOM 309 CD2 LEU A 21 0.163 6.001 -0.877 1.00 0.00 C ATOM 0 H LEU A 21 -0.186 4.571 -5.483 1.00 0.00 H new ATOM 0 HA LEU A 21 2.126 3.856 -3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.729 4.489 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.407 3.664 -1.972 1.00 0.00 H new ATOM 0 HG LEU A 21 1.882 5.698 -2.110 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.889 7.851 -2.691 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.057 6.767 -4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.538 7.008 -3.340 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.497 6.962 -0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.921 6.011 -0.986 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.451 5.207 -0.187 1.00 0.00 H new ATOM 321 N VAL A 22 1.296 1.463 -3.709 1.00 0.00 N ATOM 322 CA VAL A 22 0.916 0.075 -3.827 1.00 0.00 C ATOM 323 C VAL A 22 0.976 -0.572 -2.467 1.00 0.00 C ATOM 324 O VAL A 22 1.648 -0.061 -1.549 1.00 0.00 O ATOM 325 CB VAL A 22 1.806 -0.739 -4.831 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.751 -0.158 -6.237 1.00 0.00 C ATOM 327 CG2 VAL A 22 3.248 -0.859 -4.347 1.00 0.00 C ATOM 0 H VAL A 22 2.158 1.623 -3.187 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.097 0.059 -4.228 1.00 0.00 H new ATOM 0 HB VAL A 22 1.388 -1.745 -4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.381 -0.751 -6.901 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.723 -0.178 -6.599 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.110 0.871 -6.220 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.829 -1.430 -5.072 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.680 0.136 -4.239 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.267 -1.369 -3.384 1.00 0.00 H new ATOM 337 N CYS A 23 0.298 -1.664 -2.322 1.00 0.00 N ATOM 338 CA CYS A 23 0.314 -2.386 -1.096 1.00 0.00 C ATOM 339 C CYS A 23 1.458 -3.345 -1.169 1.00 0.00 C ATOM 340 O CYS A 23 1.453 -4.253 -2.002 1.00 0.00 O ATOM 341 CB CYS A 23 -1.008 -3.139 -0.904 1.00 0.00 C ATOM 342 SG CYS A 23 -1.124 -4.143 0.613 1.00 0.00 S ATOM 0 H CYS A 23 -0.282 -2.079 -3.051 1.00 0.00 H new ATOM 0 HA CYS A 23 0.430 -1.711 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.822 -2.414 -0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.163 -3.791 -1.764 1.00 0.00 H new ATOM 347 N SER A 24 2.483 -3.110 -0.384 1.00 0.00 N ATOM 348 CA SER A 24 3.593 -3.996 -0.367 1.00 0.00 C ATOM 349 C SER A 24 3.141 -5.309 0.232 1.00 0.00 C ATOM 350 O SER A 24 2.722 -5.357 1.370 1.00 0.00 O ATOM 351 CB SER A 24 4.736 -3.399 0.448 1.00 0.00 C ATOM 352 OG SER A 24 5.844 -4.287 0.499 1.00 0.00 O ATOM 0 H SER A 24 2.559 -2.311 0.245 1.00 0.00 H new ATOM 0 HA SER A 24 3.959 -4.158 -1.381 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.045 -2.451 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.392 -3.183 1.459 1.00 0.00 H new ATOM 0 HG SER A 24 6.509 -3.944 1.132 1.00 0.00 H new ATOM 358 N ARG A 25 3.220 -6.359 -0.537 1.00 0.00 N ATOM 359 CA ARG A 25 2.782 -7.651 -0.074 1.00 0.00 C ATOM 360 C ARG A 25 3.814 -8.266 0.869 1.00 0.00 C ATOM 361 O ARG A 25 3.524 -9.210 1.602 1.00 0.00 O ATOM 362 CB ARG A 25 2.444 -8.577 -1.247 1.00 0.00 C ATOM 363 CG ARG A 25 3.595 -8.891 -2.189 1.00 0.00 C ATOM 364 CD ARG A 25 3.155 -9.871 -3.261 1.00 0.00 C ATOM 365 NE ARG A 25 2.690 -11.128 -2.665 1.00 0.00 N ATOM 366 CZ ARG A 25 1.783 -11.962 -3.185 1.00 0.00 C ATOM 367 NH1 ARG A 25 1.226 -11.721 -4.378 1.00 0.00 N ATOM 368 NH2 ARG A 25 1.442 -13.044 -2.506 1.00 0.00 N ATOM 0 H ARG A 25 3.584 -6.348 -1.490 1.00 0.00 H new ATOM 0 HA ARG A 25 1.862 -7.517 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.059 -9.515 -0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.639 -8.123 -1.825 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.953 -7.972 -2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.429 -9.310 -1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.356 -9.429 -3.857 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.985 -10.071 -3.939 1.00 0.00 H new ATOM 0 HE ARG A 25 3.098 -11.391 -1.768 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.492 -10.890 -4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.536 -12.368 -4.759 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.869 -13.233 -1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.752 -13.690 -2.889 1.00 0.00 H new ATOM 382 N LEU A 26 5.007 -7.717 0.835 1.00 0.00 N ATOM 383 CA LEU A 26 6.087 -8.125 1.705 1.00 0.00 C ATOM 384 C LEU A 26 5.982 -7.399 3.046 1.00 0.00 C ATOM 385 O LEU A 26 6.027 -8.022 4.109 1.00 0.00 O ATOM 386 CB LEU A 26 7.438 -7.805 1.041 1.00 0.00 C ATOM 387 CG LEU A 26 8.702 -8.098 1.862 1.00 0.00 C ATOM 388 CD1 LEU A 26 8.835 -9.579 2.168 1.00 0.00 C ATOM 389 CD2 LEU A 26 9.937 -7.587 1.138 1.00 0.00 C ATOM 0 H LEU A 26 5.258 -6.964 0.194 1.00 0.00 H new ATOM 0 HA LEU A 26 6.018 -9.199 1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.500 -8.368 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.444 -6.748 0.775 1.00 0.00 H new ATOM 0 HG LEU A 26 8.612 -7.571 2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.740 -9.750 2.750 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.968 -9.912 2.739 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.892 -10.140 1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.824 -7.803 1.734 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.021 -8.081 0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.853 -6.510 0.990 1.00 0.00 H new ATOM 401 N HIS A 27 5.817 -6.087 2.988 1.00 0.00 N ATOM 402 CA HIS A 27 5.794 -5.269 4.201 1.00 0.00 C ATOM 403 C HIS A 27 4.394 -5.180 4.800 1.00 0.00 C ATOM 404 O HIS A 27 4.246 -4.901 5.986 1.00 0.00 O ATOM 405 CB HIS A 27 6.345 -3.863 3.937 1.00 0.00 C ATOM 406 CG HIS A 27 7.776 -3.805 3.469 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.280 -3.904 2.222 1.00 0.00 N flip ATOM 408 CD2 HIS A 27 8.856 -3.585 4.294 1.00 0.00 C flip ATOM 409 CE1 HIS A 27 9.664 -3.738 2.260 1.00 0.00 C flip ATOM 410 NE2 HIS A 27 9.958 -3.552 3.537 1.00 0.00 N flip ATOM 0 H HIS A 27 5.697 -5.563 2.121 1.00 0.00 H new ATOM 0 HA HIS A 27 6.440 -5.765 4.925 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.716 -3.380 3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.257 -3.279 4.853 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.820 -3.461 5.366 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.350 -3.757 1.426 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.901 -3.403 3.896 1.00 0.00 H new ATOM 418 N ARG A 28 3.379 -5.412 3.965 1.00 0.00 N ATOM 419 CA ARG A 28 1.951 -5.420 4.361 1.00 0.00 C ATOM 420 C ARG A 28 1.416 -4.020 4.636 1.00 0.00 C ATOM 421 O ARG A 28 0.415 -3.846 5.326 1.00 0.00 O ATOM 422 CB ARG A 28 1.714 -6.369 5.538 1.00 0.00 C ATOM 423 CG ARG A 28 2.002 -7.817 5.194 1.00 0.00 C ATOM 424 CD ARG A 28 2.158 -8.662 6.435 1.00 0.00 C ATOM 425 NE ARG A 28 3.308 -8.217 7.241 1.00 0.00 N ATOM 426 CZ ARG A 28 4.247 -9.015 7.756 1.00 0.00 C ATOM 427 NH1 ARG A 28 4.181 -10.334 7.580 1.00 0.00 N ATOM 428 NH2 ARG A 28 5.250 -8.492 8.450 1.00 0.00 N ATOM 0 H ARG A 28 3.519 -5.604 2.973 1.00 0.00 H new ATOM 0 HA ARG A 28 1.382 -5.798 3.512 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.344 -6.067 6.375 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.680 -6.278 5.869 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.192 -8.214 4.582 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.912 -7.876 4.596 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.248 -8.606 7.033 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.291 -9.706 6.153 1.00 0.00 H new ATOM 0 HE ARG A 28 3.394 -7.217 7.421 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.410 -10.740 7.049 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.901 -10.938 7.976 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.302 -7.483 8.589 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.968 -9.099 8.844 1.00 0.00 H new ATOM 442 N TRP A 29 2.054 -3.028 4.055 1.00 0.00 N ATOM 443 CA TRP A 29 1.596 -1.664 4.181 1.00 0.00 C ATOM 444 C TRP A 29 1.671 -0.906 2.861 1.00 0.00 C ATOM 445 O TRP A 29 2.441 -1.282 1.949 1.00 0.00 O ATOM 446 CB TRP A 29 2.273 -0.894 5.340 1.00 0.00 C ATOM 447 CG TRP A 29 3.775 -0.908 5.377 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.642 -0.418 4.442 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.581 -1.392 6.456 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.941 -0.603 4.864 1.00 0.00 N ATOM 451 CE2 TRP A 29 5.925 -1.196 6.101 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.289 -1.988 7.687 1.00 0.00 C ATOM 453 CZ2 TRP A 29 6.975 -1.574 6.934 1.00 0.00 C ATOM 454 CZ3 TRP A 29 5.330 -2.358 8.513 1.00 0.00 C ATOM 455 CH2 TRP A 29 6.657 -2.149 8.132 1.00 0.00 C ATOM 0 H TRP A 29 2.895 -3.142 3.489 1.00 0.00 H new ATOM 0 HA TRP A 29 0.542 -1.730 4.449 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.944 0.144 5.296 1.00 0.00 H new ATOM 0 HB3 TRP A 29 1.906 -1.305 6.281 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.353 0.046 3.510 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.777 -0.342 4.342 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.265 -2.156 7.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.004 -1.418 6.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.116 -2.816 9.467 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.451 -2.449 8.800 1.00 0.00 H new ATOM 466 N CYS A 30 0.860 0.129 2.751 1.00 0.00 N ATOM 467 CA CYS A 30 0.794 0.954 1.556 1.00 0.00 C ATOM 468 C CYS A 30 2.026 1.830 1.446 1.00 0.00 C ATOM 469 O CYS A 30 2.198 2.781 2.224 1.00 0.00 O ATOM 470 CB CYS A 30 -0.446 1.850 1.588 1.00 0.00 C ATOM 471 SG CYS A 30 -2.056 0.997 1.517 1.00 0.00 S ATOM 0 H CYS A 30 0.224 0.424 3.492 1.00 0.00 H new ATOM 0 HA CYS A 30 0.740 0.288 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.414 2.447 2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.389 2.545 0.750 1.00 0.00 H new ATOM 476 N LYS A 31 2.865 1.522 0.494 1.00 0.00 N ATOM 477 CA LYS A 31 4.099 2.235 0.315 1.00 0.00 C ATOM 478 C LYS A 31 4.003 3.151 -0.901 1.00 0.00 C ATOM 479 O LYS A 31 3.194 2.905 -1.808 1.00 0.00 O ATOM 480 CB LYS A 31 5.276 1.260 0.162 1.00 0.00 C ATOM 481 CG LYS A 31 5.215 0.367 -1.066 1.00 0.00 C ATOM 482 CD LYS A 31 6.533 -0.350 -1.270 1.00 0.00 C ATOM 483 CE LYS A 31 6.526 -1.189 -2.530 1.00 0.00 C ATOM 484 NZ LYS A 31 7.865 -1.719 -2.839 1.00 0.00 N ATOM 0 H LYS A 31 2.712 0.770 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 31 4.278 2.844 1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.202 1.834 0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.323 0.629 1.050 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.412 -0.362 -0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.980 0.966 -1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.340 0.381 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.737 -0.987 -0.410 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.826 -2.016 -2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.171 -0.587 -3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.821 -2.288 -3.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.528 -0.929 -2.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.193 -2.314 -2.052 1.00 0.00 H new ATOM 498 N TYR A 32 4.819 4.183 -0.919 1.00 0.00 N ATOM 499 CA TYR A 32 4.828 5.152 -1.996 1.00 0.00 C ATOM 500 C TYR A 32 5.780 4.710 -3.100 1.00 0.00 C ATOM 501 O TYR A 32 6.950 4.428 -2.842 1.00 0.00 O ATOM 502 CB TYR A 32 5.250 6.533 -1.471 1.00 0.00 C ATOM 503 CG TYR A 32 4.305 7.164 -0.463 1.00 0.00 C ATOM 504 CD1 TYR A 32 3.228 7.915 -0.887 1.00 0.00 C ATOM 505 CD2 TYR A 32 4.505 7.032 0.906 1.00 0.00 C ATOM 506 CE1 TYR A 32 2.373 8.517 0.002 1.00 0.00 C ATOM 507 CE2 TYR A 32 3.645 7.631 1.810 1.00 0.00 C ATOM 508 CZ TYR A 32 2.580 8.373 1.346 1.00 0.00 C ATOM 509 OH TYR A 32 1.729 8.988 2.234 1.00 0.00 O ATOM 0 H TYR A 32 5.499 4.375 -0.183 1.00 0.00 H new ATOM 0 HA TYR A 32 3.819 5.220 -2.403 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.235 6.443 -1.013 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.353 7.209 -2.320 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.053 8.032 -1.946 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.342 6.455 1.269 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.540 9.102 -0.359 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.807 7.518 2.872 1.00 0.00 H new ATOM 0 HH TYR A 32 0.837 9.060 1.835 1.00 0.00 H new ATOM 519 N VAL A 33 5.283 4.639 -4.306 1.00 0.00 N ATOM 520 CA VAL A 33 6.087 4.233 -5.450 1.00 0.00 C ATOM 521 C VAL A 33 6.484 5.463 -6.261 1.00 0.00 C ATOM 522 O VAL A 33 7.598 5.551 -6.796 1.00 0.00 O ATOM 523 CB VAL A 33 5.306 3.243 -6.364 1.00 0.00 C ATOM 524 CG1 VAL A 33 6.162 2.750 -7.528 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.786 2.073 -5.559 1.00 0.00 C ATOM 0 H VAL A 33 4.313 4.858 -4.533 1.00 0.00 H new ATOM 0 HA VAL A 33 6.978 3.728 -5.076 1.00 0.00 H new ATOM 0 HB VAL A 33 4.460 3.786 -6.784 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.580 2.062 -8.141 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.476 3.600 -8.134 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.042 2.236 -7.141 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.243 1.393 -6.215 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.623 1.546 -5.101 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.117 2.437 -4.779 1.00 0.00 H new