USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 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 -165:sc= 0.713 USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= 0.628 F(o=-1.8,f=1.3) USER MOD Set 2.1: A 13 ASN : amide:sc= -0.127 K(o=-0.27,f=-6.7!) USER MOD Set 2.2: A 15 LYS NZ :NH3+ 170:sc= -0.143 (180deg=-0.145) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc=-0.000276 (180deg=-0.097) USER MOD Single : A 17 CYS SG : rot 81:sc= 0.089 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 133:sc= 0.288 (180deg=-0.833) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.0886 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -4.897 7.779 0.831 1.00 0.00 N ATOM 26 CA LEU A 3 -4.839 6.409 1.335 1.00 0.00 C ATOM 27 C LEU A 3 -3.537 5.756 0.923 1.00 0.00 C ATOM 28 O LEU A 3 -3.280 5.518 -0.271 1.00 0.00 O ATOM 29 CB LEU A 3 -5.991 5.561 0.830 1.00 0.00 C ATOM 30 CG LEU A 3 -7.407 6.046 1.148 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.431 5.077 0.587 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.600 6.207 2.647 1.00 0.00 C ATOM 0 HA LEU A 3 -4.909 6.469 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.898 5.475 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.877 4.558 1.240 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.549 7.020 0.680 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.435 5.433 0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.312 5.008 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.283 4.093 1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.614 6.553 2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.439 5.248 3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.886 6.936 3.030 1.00 0.00 H new ATOM 44 N GLY A 4 -2.764 5.465 1.904 1.00 0.00 N ATOM 45 CA GLY A 4 -1.454 4.916 1.747 1.00 0.00 C ATOM 46 C GLY A 4 -0.725 5.012 3.054 1.00 0.00 C ATOM 47 O GLY A 4 -0.961 4.198 3.921 1.00 0.00 O ATOM 0 H GLY A 4 -3.030 5.605 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.517 3.876 1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.910 5.456 0.972 1.00 0.00 H new ATOM 51 N ALA A 5 0.147 6.022 3.184 1.00 0.00 N ATOM 52 CA ALA A 5 0.897 6.371 4.425 1.00 0.00 C ATOM 53 C ALA A 5 1.377 5.176 5.260 1.00 0.00 C ATOM 54 O ALA A 5 1.304 5.207 6.498 1.00 0.00 O ATOM 55 CB ALA A 5 0.057 7.296 5.273 1.00 0.00 C ATOM 0 H ALA A 5 0.365 6.647 2.408 1.00 0.00 H new ATOM 0 HA ALA A 5 1.811 6.861 4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.603 7.553 6.181 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.163 8.205 4.712 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.876 6.799 5.539 1.00 0.00 H new ATOM 61 N PHE A 6 1.865 4.132 4.597 1.00 0.00 N ATOM 62 CA PHE A 6 2.391 2.929 5.267 1.00 0.00 C ATOM 63 C PHE A 6 1.303 2.236 6.093 1.00 0.00 C ATOM 64 O PHE A 6 1.605 1.520 7.048 1.00 0.00 O ATOM 65 CB PHE A 6 3.586 3.261 6.185 1.00 0.00 C ATOM 66 CG PHE A 6 4.750 3.928 5.514 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.639 3.194 4.760 1.00 0.00 C ATOM 68 CD2 PHE A 6 4.966 5.285 5.664 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.722 3.795 4.164 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.044 5.893 5.069 1.00 0.00 C ATOM 71 CZ PHE A 6 6.926 5.147 4.317 1.00 0.00 C ATOM 0 H PHE A 6 1.911 4.088 3.579 1.00 0.00 H new ATOM 0 HA PHE A 6 2.731 2.257 4.478 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.235 3.906 6.990 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.935 2.337 6.646 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.483 2.133 4.636 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.280 5.873 6.255 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.412 3.207 3.577 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.201 6.955 5.190 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.775 5.623 3.849 1.00 0.00 H new ATOM 81 N ARG A 7 0.049 2.438 5.733 1.00 0.00 N ATOM 82 CA ARG A 7 -1.022 1.801 6.454 1.00 0.00 C ATOM 83 C ARG A 7 -1.096 0.369 6.023 1.00 0.00 C ATOM 84 O ARG A 7 -0.921 0.068 4.828 1.00 0.00 O ATOM 85 CB ARG A 7 -2.392 2.482 6.246 1.00 0.00 C ATOM 86 CG ARG A 7 -2.515 3.958 6.678 1.00 0.00 C ATOM 87 CD ARG A 7 -2.097 4.206 8.129 1.00 0.00 C ATOM 88 NE ARG A 7 -0.639 4.234 8.275 1.00 0.00 N ATOM 89 CZ ARG A 7 0.054 4.000 9.387 1.00 0.00 C ATOM 90 NH1 ARG A 7 -0.557 3.711 10.532 1.00 0.00 N ATOM 91 NH2 ARG A 7 1.371 4.096 9.350 1.00 0.00 N ATOM 0 H ARG A 7 -0.244 3.030 4.956 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.800 1.885 7.518 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.645 2.417 5.188 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.142 1.907 6.789 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.900 4.573 6.021 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.547 4.283 6.545 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.515 5.152 8.472 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.512 3.425 8.766 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.100 4.456 7.438 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.575 3.665 10.569 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.007 3.535 11.373 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.840 4.346 8.479 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.919 3.920 10.192 1.00 0.00 H new ATOM 105 N LYS A 8 -1.304 -0.504 6.982 1.00 0.00 N ATOM 106 CA LYS A 8 -1.411 -1.933 6.740 1.00 0.00 C ATOM 107 C LYS A 8 -2.502 -2.226 5.728 1.00 0.00 C ATOM 108 O LYS A 8 -3.561 -1.569 5.718 1.00 0.00 O ATOM 109 CB LYS A 8 -1.646 -2.695 8.044 1.00 0.00 C ATOM 110 CG LYS A 8 -0.487 -2.590 9.018 1.00 0.00 C ATOM 111 CD LYS A 8 -0.733 -3.408 10.272 1.00 0.00 C ATOM 112 CE LYS A 8 0.494 -3.425 11.173 1.00 0.00 C ATOM 113 NZ LYS A 8 0.901 -2.068 11.603 1.00 0.00 N ATOM 0 H LYS A 8 -1.405 -0.244 7.963 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.465 -2.278 6.323 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.549 -2.314 8.522 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.825 -3.746 7.816 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.428 -2.932 8.534 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.333 -1.546 9.289 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.581 -2.994 10.818 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.998 -4.429 9.996 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.286 -4.034 12.053 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.322 -3.899 10.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.652 -2.141 12.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.255 -1.535 10.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.082 -1.573 12.010 1.00 0.00 H new ATOM 127 N CYS A 9 -2.245 -3.164 4.879 1.00 0.00 N ATOM 128 CA CYS A 9 -3.116 -3.456 3.778 1.00 0.00 C ATOM 129 C CYS A 9 -3.274 -4.943 3.593 1.00 0.00 C ATOM 130 O CYS A 9 -2.546 -5.740 4.197 1.00 0.00 O ATOM 131 CB CYS A 9 -2.479 -2.874 2.538 1.00 0.00 C ATOM 132 SG CYS A 9 -0.720 -3.340 2.399 1.00 0.00 S ATOM 0 H CYS A 9 -1.417 -3.758 4.926 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.102 -3.031 3.966 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.018 -3.220 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.567 -1.788 2.560 1.00 0.00 H new ATOM 137 N ILE A 10 -4.232 -5.307 2.796 1.00 0.00 N ATOM 138 CA ILE A 10 -4.433 -6.669 2.401 1.00 0.00 C ATOM 139 C ILE A 10 -3.780 -6.819 1.033 1.00 0.00 C ATOM 140 O ILE A 10 -4.239 -6.221 0.087 1.00 0.00 O ATOM 141 CB ILE A 10 -5.954 -7.001 2.292 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.668 -6.770 3.631 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.186 -8.425 1.803 1.00 0.00 C ATOM 144 CD1 ILE A 10 -6.153 -7.620 4.769 1.00 0.00 C ATOM 0 H ILE A 10 -4.907 -4.656 2.395 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.002 -7.349 3.136 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.379 -6.321 1.553 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.569 -5.720 3.905 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.732 -6.966 3.500 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.257 -8.618 1.740 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.736 -8.549 0.818 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.731 -9.128 2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.713 -7.392 5.676 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.277 -8.674 4.521 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.096 -7.408 4.932 1.00 0.00 H new ATOM 156 N PRO A 11 -2.675 -7.571 0.925 1.00 0.00 N ATOM 157 CA PRO A 11 -1.937 -7.755 -0.349 1.00 0.00 C ATOM 158 C PRO A 11 -2.834 -8.181 -1.526 1.00 0.00 C ATOM 159 O PRO A 11 -2.625 -7.762 -2.670 1.00 0.00 O ATOM 160 CB PRO A 11 -0.944 -8.863 -0.013 1.00 0.00 C ATOM 161 CG PRO A 11 -0.699 -8.701 1.446 1.00 0.00 C ATOM 162 CD PRO A 11 -2.010 -8.274 2.040 1.00 0.00 C ATOM 0 HA PRO A 11 -1.482 -6.822 -0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.353 -9.847 -0.242 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.022 -8.760 -0.586 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.355 -9.635 1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.075 -7.956 1.632 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.594 -9.128 2.382 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.868 -7.620 2.900 1.00 0.00 H new ATOM 170 N ASP A 12 -3.838 -8.984 -1.232 1.00 0.00 N ATOM 171 CA ASP A 12 -4.751 -9.483 -2.261 1.00 0.00 C ATOM 172 C ASP A 12 -5.903 -8.504 -2.542 1.00 0.00 C ATOM 173 O ASP A 12 -6.598 -8.620 -3.567 1.00 0.00 O ATOM 174 CB ASP A 12 -5.300 -10.852 -1.839 1.00 0.00 C ATOM 175 CG ASP A 12 -6.271 -11.468 -2.822 1.00 0.00 C ATOM 176 OD1 ASP A 12 -7.495 -11.475 -2.545 1.00 0.00 O ATOM 177 OD2 ASP A 12 -5.825 -11.990 -3.870 1.00 0.00 O ATOM 0 H ASP A 12 -4.049 -9.310 -0.289 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.188 -9.583 -3.189 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.464 -11.536 -1.696 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.796 -10.749 -0.874 1.00 0.00 H new ATOM 182 N ASN A 13 -6.072 -7.511 -1.683 1.00 0.00 N ATOM 183 CA ASN A 13 -7.171 -6.557 -1.825 1.00 0.00 C ATOM 184 C ASN A 13 -6.861 -5.266 -1.085 1.00 0.00 C ATOM 185 O ASN A 13 -7.349 -5.011 0.030 1.00 0.00 O ATOM 186 CB ASN A 13 -8.502 -7.161 -1.350 1.00 0.00 C ATOM 187 CG ASN A 13 -9.687 -6.248 -1.592 1.00 0.00 C ATOM 188 OD1 ASN A 13 -10.114 -5.492 -0.710 1.00 0.00 O ATOM 189 ND2 ASN A 13 -10.219 -6.301 -2.768 1.00 0.00 N ATOM 0 H ASN A 13 -5.466 -7.341 -0.880 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.277 -6.324 -2.885 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.669 -8.108 -1.864 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.434 -7.384 -0.285 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.017 -5.708 -2.994 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.841 -6.936 -3.471 1.00 0.00 H new ATOM 196 N ASP A 14 -5.945 -4.530 -1.635 1.00 0.00 N ATOM 197 CA ASP A 14 -5.509 -3.287 -1.057 1.00 0.00 C ATOM 198 C ASP A 14 -6.257 -2.107 -1.601 1.00 0.00 C ATOM 199 O ASP A 14 -6.519 -2.023 -2.803 1.00 0.00 O ATOM 200 CB ASP A 14 -4.002 -3.091 -1.170 1.00 0.00 C ATOM 201 CG ASP A 14 -3.474 -2.960 -2.584 1.00 0.00 C ATOM 202 OD1 ASP A 14 -2.754 -1.992 -2.868 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.750 -3.845 -3.435 1.00 0.00 O ATOM 0 H ASP A 14 -5.472 -4.773 -2.505 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.746 -3.352 0.005 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.725 -2.197 -0.611 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.505 -3.934 -0.690 1.00 0.00 H new ATOM 208 N LYS A 15 -6.625 -1.207 -0.726 1.00 0.00 N ATOM 209 CA LYS A 15 -7.291 0.003 -1.132 1.00 0.00 C ATOM 210 C LYS A 15 -6.489 1.213 -0.732 1.00 0.00 C ATOM 211 O LYS A 15 -6.629 1.741 0.371 1.00 0.00 O ATOM 212 CB LYS A 15 -8.728 0.089 -0.610 1.00 0.00 C ATOM 213 CG LYS A 15 -9.652 -0.951 -1.207 1.00 0.00 C ATOM 214 CD LYS A 15 -11.083 -0.751 -0.762 1.00 0.00 C ATOM 215 CE LYS A 15 -12.019 -1.747 -1.430 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.662 -3.152 -1.129 1.00 0.00 N ATOM 0 H LYS A 15 -6.473 -1.291 0.279 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.361 -0.021 -2.220 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.719 -0.024 0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.125 1.081 -0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.599 -0.903 -2.295 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.316 -1.946 -0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.147 -0.860 0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.401 0.264 -1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.041 -1.557 -1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.997 -1.593 -2.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.420 -3.782 -1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.773 -3.395 -1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.542 -3.268 -0.102 1.00 0.00 H new ATOM 230 N CYS A 16 -5.610 1.600 -1.603 1.00 0.00 N ATOM 231 CA CYS A 16 -4.774 2.749 -1.437 1.00 0.00 C ATOM 232 C CYS A 16 -4.682 3.430 -2.795 1.00 0.00 C ATOM 233 O CYS A 16 -5.192 2.873 -3.776 1.00 0.00 O ATOM 234 CB CYS A 16 -3.393 2.343 -0.853 1.00 0.00 C ATOM 235 SG CYS A 16 -3.482 1.741 0.896 1.00 0.00 S ATOM 0 H CYS A 16 -5.449 1.107 -2.481 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.190 3.453 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.959 1.562 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.721 3.200 -0.901 1.00 0.00 H new ATOM 240 N CYS A 17 -4.101 4.619 -2.864 1.00 0.00 N ATOM 241 CA CYS A 17 -4.050 5.383 -4.119 1.00 0.00 C ATOM 242 C CYS A 17 -3.136 4.746 -5.159 1.00 0.00 C ATOM 243 O CYS A 17 -1.966 5.092 -5.280 1.00 0.00 O ATOM 244 CB CYS A 17 -3.639 6.823 -3.861 1.00 0.00 C ATOM 245 SG CYS A 17 -4.712 7.689 -2.679 1.00 0.00 S ATOM 0 H CYS A 17 -3.657 5.082 -2.071 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.059 5.371 -4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.615 6.838 -3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.641 7.367 -4.806 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.363 7.376 -1.466 1.00 0.00 H new ATOM 250 N ARG A 18 -3.676 3.825 -5.890 1.00 0.00 N ATOM 251 CA ARG A 18 -2.959 3.069 -6.874 1.00 0.00 C ATOM 252 C ARG A 18 -2.814 3.933 -8.134 1.00 0.00 C ATOM 253 O ARG A 18 -3.694 4.749 -8.424 1.00 0.00 O ATOM 254 CB ARG A 18 -3.769 1.798 -7.159 1.00 0.00 C ATOM 255 CG ARG A 18 -2.985 0.644 -7.741 1.00 0.00 C ATOM 256 CD ARG A 18 -3.862 -0.583 -7.859 1.00 0.00 C ATOM 257 NE ARG A 18 -3.067 -1.813 -7.899 1.00 0.00 N ATOM 258 CZ ARG A 18 -2.907 -2.631 -6.832 1.00 0.00 C ATOM 259 NH1 ARG A 18 -3.424 -2.288 -5.653 1.00 0.00 N ATOM 260 NH2 ARG A 18 -2.205 -3.758 -6.942 1.00 0.00 N ATOM 0 H ARG A 18 -4.660 3.567 -5.819 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.962 2.790 -6.532 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.233 1.468 -6.230 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.577 2.049 -7.846 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.597 0.918 -8.722 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.125 0.425 -7.108 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.550 -0.621 -7.015 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.469 -0.512 -8.762 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.611 -2.066 -8.775 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.938 -1.412 -5.557 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.306 -2.901 -4.847 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.783 -4.011 -7.835 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.090 -4.368 -6.133 1.00 0.00 H new ATOM 274 N PRO A 19 -1.701 3.821 -8.882 1.00 0.00 N ATOM 275 CA PRO A 19 -0.598 2.916 -8.595 1.00 0.00 C ATOM 276 C PRO A 19 0.568 3.612 -7.886 1.00 0.00 C ATOM 277 O PRO A 19 1.675 3.093 -7.857 1.00 0.00 O ATOM 278 CB PRO A 19 -0.182 2.484 -10.001 1.00 0.00 C ATOM 279 CG PRO A 19 -0.511 3.657 -10.890 1.00 0.00 C ATOM 280 CD PRO A 19 -1.442 4.569 -10.116 1.00 0.00 C ATOM 0 HA PRO A 19 -0.880 2.104 -7.925 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.881 2.246 -10.041 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.721 1.590 -10.314 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.397 4.189 -11.175 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.985 3.319 -11.812 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.980 5.535 -9.911 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.362 4.766 -10.667 1.00 0.00 H new ATOM 288 N ASN A 20 0.293 4.774 -7.308 1.00 0.00 N ATOM 289 CA ASN A 20 1.312 5.559 -6.601 1.00 0.00 C ATOM 290 C ASN A 20 1.605 4.925 -5.263 1.00 0.00 C ATOM 291 O ASN A 20 2.753 4.813 -4.839 1.00 0.00 O ATOM 292 CB ASN A 20 0.832 7.004 -6.356 1.00 0.00 C ATOM 293 CG ASN A 20 0.452 7.756 -7.614 1.00 0.00 C ATOM 294 OD1 ASN A 20 -0.708 7.723 -8.042 1.00 0.00 O ATOM 295 ND2 ASN A 20 1.393 8.442 -8.204 1.00 0.00 N ATOM 0 H ASN A 20 -0.633 5.201 -7.312 1.00 0.00 H new ATOM 0 HA ASN A 20 2.207 5.579 -7.223 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.028 6.980 -5.687 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.620 7.554 -5.842 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.183 8.975 -9.048 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.338 8.445 -7.821 1.00 0.00 H new ATOM 302 N LEU A 21 0.555 4.524 -4.600 1.00 0.00 N ATOM 303 CA LEU A 21 0.629 3.914 -3.306 1.00 0.00 C ATOM 304 C LEU A 21 0.022 2.546 -3.430 1.00 0.00 C ATOM 305 O LEU A 21 -1.158 2.412 -3.766 1.00 0.00 O ATOM 306 CB LEU A 21 -0.166 4.754 -2.290 1.00 0.00 C ATOM 307 CG LEU A 21 0.161 6.262 -2.290 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.639 7.020 -1.255 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.628 6.480 -2.065 1.00 0.00 C ATOM 0 H LEU A 21 -0.397 4.616 -4.955 1.00 0.00 H new ATOM 0 HA LEU A 21 1.661 3.850 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.230 4.629 -2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.018 4.358 -1.291 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.117 6.650 -3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.374 8.077 -1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.703 6.905 -1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.417 6.626 -0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.842 7.549 -2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.916 6.055 -1.103 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.194 5.995 -2.860 1.00 0.00 H new ATOM 321 N VAL A 22 0.803 1.543 -3.168 1.00 0.00 N ATOM 322 CA VAL A 22 0.376 0.174 -3.364 1.00 0.00 C ATOM 323 C VAL A 22 0.803 -0.639 -2.166 1.00 0.00 C ATOM 324 O VAL A 22 1.815 -0.314 -1.511 1.00 0.00 O ATOM 325 CB VAL A 22 1.003 -0.458 -4.671 1.00 0.00 C ATOM 326 CG1 VAL A 22 0.493 -1.875 -4.924 1.00 0.00 C ATOM 327 CG2 VAL A 22 0.740 0.406 -5.894 1.00 0.00 C ATOM 0 H VAL A 22 1.754 1.640 -2.813 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.708 0.166 -3.478 1.00 0.00 H new ATOM 0 HB VAL A 22 2.078 -0.506 -4.500 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.950 -2.270 -5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.755 -2.512 -4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.590 -1.856 -5.042 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.186 -0.061 -6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.335 0.507 -6.043 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.180 1.392 -5.744 1.00 0.00 H new ATOM 337 N CYS A 23 0.029 -1.635 -1.842 1.00 0.00 N ATOM 338 CA CYS A 23 0.347 -2.537 -0.777 1.00 0.00 C ATOM 339 C CYS A 23 1.586 -3.336 -1.122 1.00 0.00 C ATOM 340 O CYS A 23 1.597 -4.089 -2.100 1.00 0.00 O ATOM 341 CB CYS A 23 -0.803 -3.493 -0.570 1.00 0.00 C ATOM 342 SG CYS A 23 -0.630 -4.610 0.843 1.00 0.00 S ATOM 0 H CYS A 23 -0.850 -1.844 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 23 0.527 -1.960 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.718 -2.914 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.925 -4.091 -1.473 1.00 0.00 H new ATOM 347 N SER A 24 2.636 -3.144 -0.379 1.00 0.00 N ATOM 348 CA SER A 24 3.783 -3.958 -0.539 1.00 0.00 C ATOM 349 C SER A 24 3.516 -5.232 0.204 1.00 0.00 C ATOM 350 O SER A 24 3.219 -5.199 1.382 1.00 0.00 O ATOM 351 CB SER A 24 5.019 -3.261 0.030 1.00 0.00 C ATOM 352 OG SER A 24 6.169 -4.108 0.000 1.00 0.00 O ATOM 0 H SER A 24 2.713 -2.427 0.342 1.00 0.00 H new ATOM 0 HA SER A 24 3.977 -4.153 -1.594 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.220 -2.355 -0.542 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.822 -2.953 1.057 1.00 0.00 H new ATOM 0 HG SER A 24 6.867 -3.732 0.575 1.00 0.00 H new ATOM 358 N ARG A 25 3.598 -6.347 -0.466 1.00 0.00 N ATOM 359 CA ARG A 25 3.361 -7.611 0.195 1.00 0.00 C ATOM 360 C ARG A 25 4.587 -8.021 1.025 1.00 0.00 C ATOM 361 O ARG A 25 4.534 -8.949 1.839 1.00 0.00 O ATOM 362 CB ARG A 25 2.949 -8.688 -0.803 1.00 0.00 C ATOM 363 CG ARG A 25 3.980 -9.022 -1.863 1.00 0.00 C ATOM 364 CD ARG A 25 3.461 -10.099 -2.789 1.00 0.00 C ATOM 365 NE ARG A 25 3.114 -11.319 -2.047 1.00 0.00 N ATOM 366 CZ ARG A 25 2.282 -12.272 -2.467 1.00 0.00 C ATOM 367 NH1 ARG A 25 1.714 -12.183 -3.662 1.00 0.00 N ATOM 368 NH2 ARG A 25 2.018 -13.314 -1.681 1.00 0.00 N ATOM 0 H ARG A 25 3.824 -6.413 -1.458 1.00 0.00 H new ATOM 0 HA ARG A 25 2.526 -7.492 0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.712 -9.598 -0.252 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.033 -8.368 -1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.223 -8.128 -2.437 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.902 -9.356 -1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.583 -9.732 -3.321 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.216 -10.330 -3.541 1.00 0.00 H new ATOM 0 HE ARG A 25 3.547 -11.448 -1.132 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.913 -11.383 -4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.078 -12.914 -3.980 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.452 -13.381 -0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.382 -14.045 -2.000 1.00 0.00 H new ATOM 382 N LEU A 26 5.676 -7.316 0.798 1.00 0.00 N ATOM 383 CA LEU A 26 6.903 -7.471 1.559 1.00 0.00 C ATOM 384 C LEU A 26 6.698 -6.806 2.918 1.00 0.00 C ATOM 385 O LEU A 26 6.693 -7.462 3.957 1.00 0.00 O ATOM 386 CB LEU A 26 8.069 -6.787 0.776 1.00 0.00 C ATOM 387 CG LEU A 26 9.537 -6.950 1.268 1.00 0.00 C ATOM 388 CD1 LEU A 26 10.478 -6.416 0.208 1.00 0.00 C ATOM 389 CD2 LEU A 26 9.809 -6.215 2.578 1.00 0.00 C ATOM 0 H LEU A 26 5.736 -6.607 0.068 1.00 0.00 H new ATOM 0 HA LEU A 26 7.153 -8.522 1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.028 -7.152 -0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.855 -5.719 0.743 1.00 0.00 H new ATOM 0 HG LEU A 26 9.700 -8.013 1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.508 -6.527 0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.338 -6.974 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.266 -5.362 0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.848 -6.365 2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.620 -5.150 2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.153 -6.604 3.357 1.00 0.00 H new ATOM 401 N HIS A 27 6.461 -5.510 2.887 1.00 0.00 N ATOM 402 CA HIS A 27 6.342 -4.709 4.106 1.00 0.00 C ATOM 403 C HIS A 27 4.976 -4.899 4.761 1.00 0.00 C ATOM 404 O HIS A 27 4.817 -4.691 5.960 1.00 0.00 O ATOM 405 CB HIS A 27 6.566 -3.223 3.801 1.00 0.00 C ATOM 406 CG HIS A 27 7.891 -2.884 3.160 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.217 -2.772 1.849 1.00 0.00 N flip ATOM 408 CD2 HIS A 27 9.039 -2.582 3.858 1.00 0.00 C flip ATOM 409 CE1 HIS A 27 9.551 -2.398 1.734 1.00 0.00 C flip ATOM 410 NE2 HIS A 27 10.002 -2.297 2.973 1.00 0.00 N flip ATOM 0 H HIS A 27 6.345 -4.977 2.025 1.00 0.00 H new ATOM 0 HA HIS A 27 7.110 -5.051 4.800 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.766 -2.880 3.145 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.478 -2.662 4.731 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.144 -2.576 4.933 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.104 -2.226 0.822 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.956 -2.037 3.221 1.00 0.00 H new ATOM 418 N ARG A 28 4.006 -5.294 3.945 1.00 0.00 N ATOM 419 CA ARG A 28 2.610 -5.541 4.339 1.00 0.00 C ATOM 420 C ARG A 28 1.878 -4.243 4.663 1.00 0.00 C ATOM 421 O ARG A 28 0.892 -4.220 5.431 1.00 0.00 O ATOM 422 CB ARG A 28 2.487 -6.584 5.455 1.00 0.00 C ATOM 423 CG ARG A 28 3.055 -7.945 5.085 1.00 0.00 C ATOM 424 CD ARG A 28 2.775 -8.981 6.155 1.00 0.00 C ATOM 425 NE ARG A 28 3.293 -8.594 7.474 1.00 0.00 N ATOM 426 CZ ARG A 28 3.263 -9.377 8.560 1.00 0.00 C ATOM 427 NH1 ARG A 28 2.831 -10.628 8.468 1.00 0.00 N ATOM 428 NH2 ARG A 28 3.683 -8.915 9.727 1.00 0.00 N ATOM 0 H ARG A 28 4.169 -5.459 2.952 1.00 0.00 H new ATOM 0 HA ARG A 28 2.110 -5.976 3.474 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.000 -6.215 6.343 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.436 -6.698 5.719 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.624 -8.274 4.139 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.131 -7.861 4.933 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.699 -9.142 6.225 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.221 -9.931 5.860 1.00 0.00 H new ATOM 0 HE ARG A 28 3.704 -7.665 7.569 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.521 -10.996 7.569 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.809 -11.222 9.297 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.031 -7.959 9.802 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.658 -9.515 10.552 1.00 0.00 H new ATOM 442 N TRP A 29 2.330 -3.175 4.034 1.00 0.00 N ATOM 443 CA TRP A 29 1.705 -1.884 4.151 1.00 0.00 C ATOM 444 C TRP A 29 1.721 -1.157 2.807 1.00 0.00 C ATOM 445 O TRP A 29 2.509 -1.512 1.903 1.00 0.00 O ATOM 446 CB TRP A 29 2.329 -1.014 5.264 1.00 0.00 C ATOM 447 CG TRP A 29 3.804 -0.676 5.139 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.458 -0.120 4.069 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.784 -0.802 6.170 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.787 0.058 4.369 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.007 -0.346 5.650 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.746 -1.274 7.480 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.175 -0.342 6.395 1.00 0.00 C ATOM 454 CZ3 TRP A 29 5.909 -1.269 8.218 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.105 -0.807 7.672 1.00 0.00 C ATOM 0 H TRP A 29 3.148 -3.186 3.424 1.00 0.00 H new ATOM 0 HA TRP A 29 0.669 -2.057 4.444 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.772 -0.079 5.313 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.179 -1.525 6.215 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.996 0.140 3.128 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.493 0.432 3.735 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.823 -1.637 7.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.105 0.016 5.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.894 -1.629 9.236 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.999 -0.818 8.278 1.00 0.00 H new ATOM 466 N CYS A 30 0.855 -0.181 2.665 1.00 0.00 N ATOM 467 CA CYS A 30 0.798 0.634 1.469 1.00 0.00 C ATOM 468 C CYS A 30 1.964 1.582 1.432 1.00 0.00 C ATOM 469 O CYS A 30 2.012 2.563 2.179 1.00 0.00 O ATOM 470 CB CYS A 30 -0.511 1.411 1.399 1.00 0.00 C ATOM 471 SG CYS A 30 -1.987 0.387 1.100 1.00 0.00 S ATOM 0 H CYS A 30 0.168 0.073 3.375 1.00 0.00 H new ATOM 0 HA CYS A 30 0.848 -0.028 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.646 1.955 2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.435 2.155 0.606 1.00 0.00 H new ATOM 476 N LYS A 31 2.902 1.286 0.581 1.00 0.00 N ATOM 477 CA LYS A 31 4.095 2.056 0.493 1.00 0.00 C ATOM 478 C LYS A 31 4.065 2.881 -0.781 1.00 0.00 C ATOM 479 O LYS A 31 3.196 2.677 -1.652 1.00 0.00 O ATOM 480 CB LYS A 31 5.344 1.165 0.523 1.00 0.00 C ATOM 481 CG LYS A 31 5.601 0.409 -0.760 1.00 0.00 C ATOM 482 CD LYS A 31 6.952 -0.266 -0.735 1.00 0.00 C ATOM 483 CE LYS A 31 7.308 -0.810 -2.102 1.00 0.00 C ATOM 484 NZ LYS A 31 7.342 0.265 -3.122 1.00 0.00 N ATOM 0 H LYS A 31 2.856 0.502 -0.070 1.00 0.00 H new ATOM 0 HA LYS A 31 4.146 2.717 1.358 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.213 1.785 0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.246 0.449 1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.821 -0.338 -0.907 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.550 1.095 -1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.713 0.445 -0.413 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.945 -1.077 -0.007 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.280 -1.302 -2.057 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.581 -1.567 -2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.208 0.176 -3.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.511 0.182 -3.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.331 1.192 -2.650 1.00 0.00 H new ATOM 498 N TYR A 32 5.002 3.765 -0.896 1.00 0.00 N ATOM 499 CA TYR A 32 5.095 4.667 -2.008 1.00 0.00 C ATOM 500 C TYR A 32 5.929 4.016 -3.108 1.00 0.00 C ATOM 501 O TYR A 32 6.737 3.117 -2.834 1.00 0.00 O ATOM 502 CB TYR A 32 5.776 5.974 -1.549 1.00 0.00 C ATOM 503 CG TYR A 32 5.095 6.662 -0.373 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.233 7.718 -0.573 1.00 0.00 C ATOM 505 CD2 TYR A 32 5.303 6.234 0.935 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.590 8.326 0.480 1.00 0.00 C ATOM 507 CE2 TYR A 32 4.667 6.839 1.991 1.00 0.00 C ATOM 508 CZ TYR A 32 3.809 7.880 1.758 1.00 0.00 C ATOM 509 OH TYR A 32 3.170 8.481 2.811 1.00 0.00 O ATOM 0 H TYR A 32 5.743 3.886 -0.206 1.00 0.00 H new ATOM 0 HA TYR A 32 4.098 4.892 -2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.808 5.755 -1.277 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.808 6.667 -2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.059 8.076 -1.577 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.977 5.411 1.123 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.916 9.151 0.301 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.843 6.495 3.000 1.00 0.00 H new ATOM 0 HH TYR A 32 2.305 8.831 2.512 1.00 0.00 H new ATOM 519 N VAL A 33 5.717 4.422 -4.333 1.00 0.00 N ATOM 520 CA VAL A 33 6.510 3.949 -5.429 1.00 0.00 C ATOM 521 C VAL A 33 7.755 4.797 -5.561 1.00 0.00 C ATOM 522 O VAL A 33 7.987 5.715 -4.771 1.00 0.00 O ATOM 523 CB VAL A 33 5.732 3.947 -6.777 1.00 0.00 C ATOM 524 CG1 VAL A 33 4.643 2.900 -6.760 1.00 0.00 C ATOM 525 CG2 VAL A 33 5.145 5.321 -7.080 1.00 0.00 C ATOM 0 H VAL A 33 4.991 5.088 -4.595 1.00 0.00 H new ATOM 0 HA VAL A 33 6.777 2.915 -5.210 1.00 0.00 H new ATOM 0 HB VAL A 33 6.440 3.702 -7.569 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.110 2.914 -7.711 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.087 1.916 -6.607 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.945 3.114 -5.950 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.608 5.286 -8.028 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.458 5.607 -6.284 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.949 6.054 -7.145 1.00 0.00 H new