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 100:sc= 0.38 USER MOD Set 1.2: A 27 HIS : no HE2:sc= 0.481 K(o=0.12,f=-3.4) USER MOD Set 1.3: A 31 LYS NZ :NH3+ -155:sc= -0.738! (180deg=-2.36!) USER MOD Set 2.1: A 17 CYS SG : rot 160:sc= 0.0607 USER MOD Set 2.2: A 20 ASN : amide:sc= 0.0592 X(o=0.12,f=-0.29) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0599 (180deg=-0.351) USER MOD Single : A 13 ASN : amide:sc= -0.198 X(o=-0.2,f=-0.034) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0425) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -4.652 7.313 -0.203 1.00 0.00 N ATOM 26 CA LEU A 3 -4.424 6.558 1.009 1.00 0.00 C ATOM 27 C LEU A 3 -3.039 5.960 0.935 1.00 0.00 C ATOM 28 O LEU A 3 -2.619 5.469 -0.133 1.00 0.00 O ATOM 29 CB LEU A 3 -5.443 5.435 1.168 1.00 0.00 C ATOM 30 CG LEU A 3 -6.892 5.843 1.380 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.767 4.617 1.405 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.041 6.605 2.681 1.00 0.00 C ATOM 0 HA LEU A 3 -4.523 7.225 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.395 4.806 0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.138 4.818 2.013 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.198 6.490 0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.805 4.914 1.557 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.677 4.086 0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.454 3.963 2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.084 6.890 2.818 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.725 5.973 3.511 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.421 7.501 2.651 1.00 0.00 H new ATOM 44 N GLY A 4 -2.344 5.995 2.022 1.00 0.00 N ATOM 45 CA GLY A 4 -1.011 5.499 2.073 1.00 0.00 C ATOM 46 C GLY A 4 -0.500 5.489 3.474 1.00 0.00 C ATOM 47 O GLY A 4 -0.924 4.662 4.274 1.00 0.00 O ATOM 0 H GLY A 4 -2.688 6.371 2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.978 4.490 1.663 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.365 6.117 1.450 1.00 0.00 H new ATOM 51 N ALA A 5 0.436 6.393 3.753 1.00 0.00 N ATOM 52 CA ALA A 5 1.006 6.629 5.092 1.00 0.00 C ATOM 53 C ALA A 5 1.467 5.350 5.794 1.00 0.00 C ATOM 54 O ALA A 5 1.406 5.251 7.030 1.00 0.00 O ATOM 55 CB ALA A 5 0.005 7.373 5.951 1.00 0.00 C ATOM 0 H ALA A 5 0.835 7.002 3.039 1.00 0.00 H new ATOM 0 HA ALA A 5 1.901 7.234 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.431 7.545 6.940 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.233 8.330 5.487 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.905 6.780 6.046 1.00 0.00 H new ATOM 61 N PHE A 6 1.935 4.382 5.001 1.00 0.00 N ATOM 62 CA PHE A 6 2.462 3.107 5.498 1.00 0.00 C ATOM 63 C PHE A 6 1.406 2.341 6.303 1.00 0.00 C ATOM 64 O PHE A 6 1.750 1.562 7.203 1.00 0.00 O ATOM 65 CB PHE A 6 3.702 3.330 6.384 1.00 0.00 C ATOM 66 CG PHE A 6 4.845 4.063 5.737 1.00 0.00 C ATOM 67 CD1 PHE A 6 4.975 5.438 5.883 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.800 3.378 5.013 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.039 6.109 5.315 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.863 4.043 4.440 1.00 0.00 C ATOM 71 CZ PHE A 6 6.983 5.409 4.591 1.00 0.00 C ATOM 0 H PHE A 6 1.959 4.462 3.984 1.00 0.00 H new ATOM 0 HA PHE A 6 2.741 2.517 4.625 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.396 3.883 7.272 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.063 2.359 6.722 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.236 5.988 6.447 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.713 2.308 4.894 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.133 7.178 5.437 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.601 3.495 3.873 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.816 5.931 4.143 1.00 0.00 H new ATOM 81 N ARG A 7 0.130 2.546 5.983 1.00 0.00 N ATOM 82 CA ARG A 7 -0.926 1.841 6.699 1.00 0.00 C ATOM 83 C ARG A 7 -0.966 0.409 6.233 1.00 0.00 C ATOM 84 O ARG A 7 -0.904 0.156 5.024 1.00 0.00 O ATOM 85 CB ARG A 7 -2.308 2.487 6.502 1.00 0.00 C ATOM 86 CG ARG A 7 -2.470 3.933 6.998 1.00 0.00 C ATOM 87 CD ARG A 7 -2.117 4.113 8.477 1.00 0.00 C ATOM 88 NE ARG A 7 -0.664 4.167 8.710 1.00 0.00 N ATOM 89 CZ ARG A 7 -0.044 3.893 9.858 1.00 0.00 C ATOM 90 NH1 ARG A 7 -0.720 3.412 10.896 1.00 0.00 N ATOM 91 NH2 ARG A 7 1.262 4.101 9.958 1.00 0.00 N ATOM 0 H ARG A 7 -0.191 3.179 5.250 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.696 1.895 7.763 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.547 2.463 5.439 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.048 1.868 7.009 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.837 4.588 6.399 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.500 4.251 6.837 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.575 5.030 8.847 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.543 3.290 9.051 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.078 4.439 7.921 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.724 3.249 10.819 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.235 3.206 11.769 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.783 4.467 9.161 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.746 3.895 10.832 1.00 0.00 H new ATOM 105 N LYS A 8 -1.032 -0.516 7.176 1.00 0.00 N ATOM 106 CA LYS A 8 -1.050 -1.945 6.862 1.00 0.00 C ATOM 107 C LYS A 8 -2.330 -2.317 6.127 1.00 0.00 C ATOM 108 O LYS A 8 -3.395 -1.715 6.362 1.00 0.00 O ATOM 109 CB LYS A 8 -0.894 -2.799 8.126 1.00 0.00 C ATOM 110 CG LYS A 8 -2.024 -2.649 9.126 1.00 0.00 C ATOM 111 CD LYS A 8 -1.786 -3.484 10.365 1.00 0.00 C ATOM 112 CE LYS A 8 -2.903 -3.291 11.370 1.00 0.00 C ATOM 113 NZ LYS A 8 -3.000 -1.882 11.833 1.00 0.00 N ATOM 0 H LYS A 8 -1.074 -0.306 8.173 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.200 -2.150 6.212 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.819 -3.847 7.835 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.044 -2.536 8.614 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.125 -1.601 9.407 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.964 -2.947 8.661 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.716 -4.537 10.091 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.833 -3.208 10.817 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.850 -3.591 10.921 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.736 -3.943 12.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.603 -1.835 12.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.051 -1.527 12.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.414 -1.297 11.080 1.00 0.00 H new ATOM 127 N CYS A 9 -2.237 -3.275 5.252 1.00 0.00 N ATOM 128 CA CYS A 9 -3.356 -3.691 4.441 1.00 0.00 C ATOM 129 C CYS A 9 -3.151 -5.102 3.927 1.00 0.00 C ATOM 130 O CYS A 9 -2.061 -5.669 4.081 1.00 0.00 O ATOM 131 CB CYS A 9 -3.504 -2.711 3.279 1.00 0.00 C ATOM 132 SG CYS A 9 -1.907 -2.208 2.557 1.00 0.00 S ATOM 0 H CYS A 9 -1.379 -3.797 5.076 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.265 -3.690 5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.119 -3.167 2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.034 -1.824 3.625 1.00 0.00 H new ATOM 137 N ILE A 10 -4.193 -5.683 3.358 1.00 0.00 N ATOM 138 CA ILE A 10 -4.085 -6.972 2.727 1.00 0.00 C ATOM 139 C ILE A 10 -3.575 -6.746 1.307 1.00 0.00 C ATOM 140 O ILE A 10 -4.248 -6.096 0.509 1.00 0.00 O ATOM 141 CB ILE A 10 -5.454 -7.717 2.665 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.031 -7.907 4.071 1.00 0.00 C ATOM 143 CG2 ILE A 10 -5.296 -9.074 1.979 1.00 0.00 C ATOM 144 CD1 ILE A 10 -7.401 -8.556 4.091 1.00 0.00 C ATOM 0 H ILE A 10 -5.126 -5.273 3.324 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.406 -7.593 3.311 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.145 -7.107 2.083 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.343 -8.517 4.656 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.093 -6.936 4.562 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.261 -9.579 1.945 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.927 -8.928 0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.587 -9.684 2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.741 -8.656 5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.105 -7.937 3.535 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.343 -9.542 3.631 1.00 0.00 H new ATOM 156 N PRO A 11 -2.386 -7.269 0.967 1.00 0.00 N ATOM 157 CA PRO A 11 -1.775 -7.072 -0.365 1.00 0.00 C ATOM 158 C PRO A 11 -2.625 -7.659 -1.487 1.00 0.00 C ATOM 159 O PRO A 11 -2.558 -7.217 -2.634 1.00 0.00 O ATOM 160 CB PRO A 11 -0.453 -7.835 -0.269 1.00 0.00 C ATOM 161 CG PRO A 11 -0.191 -7.980 1.191 1.00 0.00 C ATOM 162 CD PRO A 11 -1.524 -8.082 1.844 1.00 0.00 C ATOM 0 HA PRO A 11 -1.665 -6.014 -0.602 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.524 -8.808 -0.755 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.353 -7.291 -0.762 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.410 -8.867 1.392 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.365 -7.124 1.573 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.867 -9.115 1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.505 -7.695 2.863 1.00 0.00 H new ATOM 170 N ASP A 12 -3.459 -8.620 -1.119 1.00 0.00 N ATOM 171 CA ASP A 12 -4.324 -9.342 -2.052 1.00 0.00 C ATOM 172 C ASP A 12 -5.499 -8.468 -2.514 1.00 0.00 C ATOM 173 O ASP A 12 -6.174 -8.775 -3.496 1.00 0.00 O ATOM 174 CB ASP A 12 -4.845 -10.607 -1.357 1.00 0.00 C ATOM 175 CG ASP A 12 -5.688 -11.477 -2.244 1.00 0.00 C ATOM 176 OD1 ASP A 12 -5.151 -12.060 -3.197 1.00 0.00 O ATOM 177 OD2 ASP A 12 -6.900 -11.620 -1.990 1.00 0.00 O ATOM 0 H ASP A 12 -3.558 -8.928 -0.152 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.748 -9.609 -2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.997 -11.187 -0.993 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.430 -10.317 -0.484 1.00 0.00 H new ATOM 182 N ASN A 13 -5.693 -7.368 -1.829 1.00 0.00 N ATOM 183 CA ASN A 13 -6.720 -6.394 -2.144 1.00 0.00 C ATOM 184 C ASN A 13 -6.315 -5.052 -1.590 1.00 0.00 C ATOM 185 O ASN A 13 -6.775 -4.617 -0.533 1.00 0.00 O ATOM 186 CB ASN A 13 -8.148 -6.817 -1.677 1.00 0.00 C ATOM 187 CG ASN A 13 -8.242 -7.323 -0.229 1.00 0.00 C ATOM 188 OD1 ASN A 13 -8.138 -8.523 0.026 1.00 0.00 O ATOM 189 ND2 ASN A 13 -8.415 -6.430 0.708 1.00 0.00 N ATOM 0 H ASN A 13 -5.130 -7.115 -1.017 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.796 -6.330 -3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.817 -5.964 -1.791 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.513 -7.599 -2.342 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.468 -6.719 1.685 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.498 -5.443 0.463 1.00 0.00 H new ATOM 196 N ASP A 14 -5.400 -4.423 -2.282 1.00 0.00 N ATOM 197 CA ASP A 14 -4.802 -3.189 -1.809 1.00 0.00 C ATOM 198 C ASP A 14 -5.791 -2.046 -1.750 1.00 0.00 C ATOM 199 O ASP A 14 -6.511 -1.755 -2.716 1.00 0.00 O ATOM 200 CB ASP A 14 -3.543 -2.786 -2.616 1.00 0.00 C ATOM 201 CG ASP A 14 -3.798 -2.347 -4.030 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.925 -3.208 -4.916 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.835 -1.145 -4.285 1.00 0.00 O ATOM 0 H ASP A 14 -5.047 -4.744 -3.183 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.482 -3.398 -0.788 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.037 -1.978 -2.088 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.857 -3.633 -2.634 1.00 0.00 H new ATOM 208 N LYS A 15 -5.867 -1.449 -0.593 1.00 0.00 N ATOM 209 CA LYS A 15 -6.674 -0.284 -0.388 1.00 0.00 C ATOM 210 C LYS A 15 -5.742 0.861 -0.087 1.00 0.00 C ATOM 211 O LYS A 15 -5.424 1.134 1.065 1.00 0.00 O ATOM 212 CB LYS A 15 -7.641 -0.477 0.788 1.00 0.00 C ATOM 213 CG LYS A 15 -8.667 -1.581 0.617 1.00 0.00 C ATOM 214 CD LYS A 15 -9.521 -1.708 1.871 1.00 0.00 C ATOM 215 CE LYS A 15 -10.561 -2.807 1.745 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.579 -2.516 0.720 1.00 0.00 N ATOM 0 H LYS A 15 -5.366 -1.761 0.239 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.272 -0.090 -1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.057 -0.683 1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.168 0.461 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.301 -1.367 -0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.164 -2.526 0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.879 -1.914 2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.019 -0.759 2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.063 -3.745 1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.052 -2.948 2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.326 -3.238 0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.993 -1.579 0.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.137 -2.525 -0.221 1.00 0.00 H new ATOM 230 N CYS A 16 -5.279 1.486 -1.118 1.00 0.00 N ATOM 231 CA CYS A 16 -4.359 2.569 -1.023 1.00 0.00 C ATOM 232 C CYS A 16 -4.733 3.526 -2.150 1.00 0.00 C ATOM 233 O CYS A 16 -5.838 3.416 -2.692 1.00 0.00 O ATOM 234 CB CYS A 16 -2.922 2.043 -1.222 1.00 0.00 C ATOM 235 SG CYS A 16 -2.405 0.646 -0.141 1.00 0.00 S ATOM 0 H CYS A 16 -5.538 1.251 -2.076 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.401 3.061 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.814 1.730 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.230 2.871 -1.065 1.00 0.00 H new ATOM 240 N CYS A 17 -3.868 4.465 -2.487 1.00 0.00 N ATOM 241 CA CYS A 17 -4.146 5.352 -3.605 1.00 0.00 C ATOM 242 C CYS A 17 -4.112 4.576 -4.926 1.00 0.00 C ATOM 243 O CYS A 17 -5.100 4.556 -5.652 1.00 0.00 O ATOM 244 CB CYS A 17 -3.160 6.524 -3.639 1.00 0.00 C ATOM 245 SG CYS A 17 -3.615 7.849 -4.819 1.00 0.00 S ATOM 0 H CYS A 17 -2.981 4.633 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.147 5.762 -3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.086 6.952 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.171 6.146 -3.898 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.004 8.949 -4.493 1.00 0.00 H new ATOM 250 N ARG A 18 -2.990 3.867 -5.159 1.00 0.00 N ATOM 251 CA ARG A 18 -2.698 3.085 -6.383 1.00 0.00 C ATOM 252 C ARG A 18 -2.760 3.938 -7.684 1.00 0.00 C ATOM 253 O ARG A 18 -3.730 4.625 -7.941 1.00 0.00 O ATOM 254 CB ARG A 18 -3.577 1.823 -6.454 1.00 0.00 C ATOM 255 CG ARG A 18 -3.215 0.849 -7.564 1.00 0.00 C ATOM 256 CD ARG A 18 -4.036 -0.429 -7.470 1.00 0.00 C ATOM 257 NE ARG A 18 -5.471 -0.188 -7.644 1.00 0.00 N ATOM 258 CZ ARG A 18 -6.449 -0.836 -7.001 1.00 0.00 C ATOM 259 NH1 ARG A 18 -6.165 -1.703 -6.026 1.00 0.00 N ATOM 260 NH2 ARG A 18 -7.717 -0.587 -7.320 1.00 0.00 N ATOM 0 H ARG A 18 -2.233 3.820 -4.477 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.661 2.756 -6.312 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.515 1.301 -5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.615 2.129 -6.584 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.382 1.320 -8.533 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.154 0.607 -7.506 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.694 -1.133 -8.229 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.864 -0.897 -6.501 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.747 0.533 -8.310 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.194 -1.877 -5.765 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.919 -2.191 -5.542 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.936 0.092 -8.049 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.470 -1.076 -6.836 1.00 0.00 H new ATOM 274 N PRO A 19 -1.712 3.909 -8.524 1.00 0.00 N ATOM 275 CA PRO A 19 -0.514 3.096 -8.321 1.00 0.00 C ATOM 276 C PRO A 19 0.577 3.832 -7.535 1.00 0.00 C ATOM 277 O PRO A 19 1.694 3.341 -7.402 1.00 0.00 O ATOM 278 CB PRO A 19 -0.068 2.840 -9.755 1.00 0.00 C ATOM 279 CG PRO A 19 -0.415 4.095 -10.486 1.00 0.00 C ATOM 280 CD PRO A 19 -1.633 4.671 -9.797 1.00 0.00 C ATOM 0 HA PRO A 19 -0.705 2.198 -7.734 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.001 2.633 -9.807 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.580 1.978 -10.182 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.415 4.801 -10.461 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.625 3.887 -11.535 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.523 5.740 -9.617 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.533 4.540 -10.398 1.00 0.00 H new ATOM 288 N ASN A 20 0.237 5.020 -7.039 1.00 0.00 N ATOM 289 CA ASN A 20 1.162 5.832 -6.222 1.00 0.00 C ATOM 290 C ASN A 20 1.537 5.065 -4.969 1.00 0.00 C ATOM 291 O ASN A 20 2.704 4.906 -4.635 1.00 0.00 O ATOM 292 CB ASN A 20 0.506 7.166 -5.798 1.00 0.00 C ATOM 293 CG ASN A 20 0.147 8.080 -6.950 1.00 0.00 C ATOM 294 OD1 ASN A 20 0.790 8.069 -7.986 1.00 0.00 O ATOM 295 ND2 ASN A 20 -0.873 8.886 -6.769 1.00 0.00 N ATOM 0 H ASN A 20 -0.676 5.451 -7.185 1.00 0.00 H new ATOM 0 HA ASN A 20 2.045 6.044 -6.824 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.397 6.948 -5.228 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.185 7.694 -5.129 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.151 9.531 -7.509 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.388 8.867 -5.889 1.00 0.00 H new ATOM 302 N LEU A 21 0.518 4.605 -4.289 1.00 0.00 N ATOM 303 CA LEU A 21 0.647 3.815 -3.084 1.00 0.00 C ATOM 304 C LEU A 21 0.033 2.476 -3.345 1.00 0.00 C ATOM 305 O LEU A 21 -1.128 2.428 -3.733 1.00 0.00 O ATOM 306 CB LEU A 21 -0.147 4.450 -1.920 1.00 0.00 C ATOM 307 CG LEU A 21 0.413 5.670 -1.196 1.00 0.00 C ATOM 308 CD1 LEU A 21 1.617 5.269 -0.396 1.00 0.00 C ATOM 309 CD2 LEU A 21 0.732 6.833 -2.121 1.00 0.00 C ATOM 0 H LEU A 21 -0.450 4.772 -4.562 1.00 0.00 H new ATOM 0 HA LEU A 21 1.702 3.751 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.128 4.724 -2.307 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.305 3.673 -1.172 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.368 6.036 -0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.017 6.141 0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.333 4.512 0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.378 4.862 -1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.126 7.665 -1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.475 6.521 -2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.176 7.148 -2.635 1.00 0.00 H new ATOM 321 N VAL A 22 0.764 1.412 -3.168 1.00 0.00 N ATOM 322 CA VAL A 22 0.183 0.084 -3.316 1.00 0.00 C ATOM 323 C VAL A 22 0.493 -0.720 -2.085 1.00 0.00 C ATOM 324 O VAL A 22 1.435 -0.391 -1.345 1.00 0.00 O ATOM 325 CB VAL A 22 0.658 -0.700 -4.589 1.00 0.00 C ATOM 326 CG1 VAL A 22 0.431 0.100 -5.859 1.00 0.00 C ATOM 327 CG2 VAL A 22 2.103 -1.185 -4.474 1.00 0.00 C ATOM 0 H VAL A 22 1.754 1.424 -2.923 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.889 0.230 -3.445 1.00 0.00 H new ATOM 0 HB VAL A 22 0.037 -1.594 -4.652 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.773 -0.477 -6.718 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.632 0.317 -5.967 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.989 1.035 -5.805 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.380 -1.721 -5.382 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.765 -0.329 -4.342 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.196 -1.851 -3.616 1.00 0.00 H new ATOM 337 N CYS A 23 -0.270 -1.739 -1.853 1.00 0.00 N ATOM 338 CA CYS A 23 -0.059 -2.555 -0.706 1.00 0.00 C ATOM 339 C CYS A 23 0.896 -3.661 -1.068 1.00 0.00 C ATOM 340 O CYS A 23 0.551 -4.586 -1.816 1.00 0.00 O ATOM 341 CB CYS A 23 -1.367 -3.123 -0.202 1.00 0.00 C ATOM 342 SG CYS A 23 -1.294 -3.795 1.463 1.00 0.00 S ATOM 0 H CYS A 23 -1.048 -2.025 -2.447 1.00 0.00 H new ATOM 0 HA CYS A 23 0.367 -1.951 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.124 -2.340 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.694 -3.908 -0.883 1.00 0.00 H new ATOM 347 N SER A 24 2.098 -3.524 -0.595 1.00 0.00 N ATOM 348 CA SER A 24 3.155 -4.467 -0.839 1.00 0.00 C ATOM 349 C SER A 24 2.860 -5.787 -0.137 1.00 0.00 C ATOM 350 O SER A 24 2.291 -5.788 0.938 1.00 0.00 O ATOM 351 CB SER A 24 4.428 -3.860 -0.271 1.00 0.00 C ATOM 352 OG SER A 24 5.539 -4.732 -0.362 1.00 0.00 O ATOM 0 H SER A 24 2.381 -2.735 -0.014 1.00 0.00 H new ATOM 0 HA SER A 24 3.252 -4.668 -1.906 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.653 -2.935 -0.803 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.264 -3.595 0.774 1.00 0.00 H new ATOM 0 HG SER A 24 6.090 -4.481 -1.133 1.00 0.00 H new ATOM 358 N ARG A 25 3.240 -6.901 -0.736 1.00 0.00 N ATOM 359 CA ARG A 25 3.073 -8.181 -0.066 1.00 0.00 C ATOM 360 C ARG A 25 4.269 -8.432 0.839 1.00 0.00 C ATOM 361 O ARG A 25 4.234 -9.273 1.736 1.00 0.00 O ATOM 362 CB ARG A 25 2.842 -9.349 -1.048 1.00 0.00 C ATOM 363 CG ARG A 25 3.984 -9.620 -2.001 1.00 0.00 C ATOM 364 CD ARG A 25 3.714 -10.827 -2.885 1.00 0.00 C ATOM 365 NE ARG A 25 3.513 -12.063 -2.101 1.00 0.00 N ATOM 366 CZ ARG A 25 3.863 -13.301 -2.501 1.00 0.00 C ATOM 367 NH1 ARG A 25 4.481 -13.496 -3.664 1.00 0.00 N ATOM 368 NH2 ARG A 25 3.600 -14.339 -1.725 1.00 0.00 N ATOM 0 H ARG A 25 3.658 -6.949 -1.665 1.00 0.00 H new ATOM 0 HA ARG A 25 2.167 -8.131 0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.647 -10.254 -0.473 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.944 -9.142 -1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.150 -8.743 -2.626 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.899 -9.785 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.830 -10.638 -3.494 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.550 -10.966 -3.571 1.00 0.00 H new ATOM 0 HE ARG A 25 3.075 -11.972 -1.185 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.696 -12.702 -4.267 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.739 -14.440 -3.952 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.134 -14.200 -0.828 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.863 -15.278 -2.023 1.00 0.00 H new ATOM 382 N LEU A 26 5.322 -7.682 0.592 1.00 0.00 N ATOM 383 CA LEU A 26 6.521 -7.734 1.391 1.00 0.00 C ATOM 384 C LEU A 26 6.352 -6.865 2.624 1.00 0.00 C ATOM 385 O LEU A 26 6.481 -7.338 3.757 1.00 0.00 O ATOM 386 CB LEU A 26 7.723 -7.240 0.578 1.00 0.00 C ATOM 387 CG LEU A 26 9.065 -7.181 1.310 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.518 -8.566 1.739 1.00 0.00 C ATOM 389 CD2 LEU A 26 10.106 -6.517 0.437 1.00 0.00 C ATOM 0 H LEU A 26 5.367 -7.014 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 26 6.697 -8.766 1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.837 -7.888 -0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.495 -6.242 0.204 1.00 0.00 H new ATOM 0 HG LEU A 26 8.937 -6.584 2.213 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.474 -8.492 2.257 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.776 -9.000 2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.629 -9.201 0.860 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.057 -6.481 0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.226 -7.088 -0.484 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.786 -5.503 0.196 1.00 0.00 H new ATOM 401 N HIS A 27 6.050 -5.607 2.406 1.00 0.00 N ATOM 402 CA HIS A 27 5.908 -4.656 3.505 1.00 0.00 C ATOM 403 C HIS A 27 4.549 -4.805 4.178 1.00 0.00 C ATOM 404 O HIS A 27 4.405 -4.573 5.376 1.00 0.00 O ATOM 405 CB HIS A 27 6.087 -3.213 3.016 1.00 0.00 C ATOM 406 CG HIS A 27 7.412 -2.903 2.370 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.493 -2.378 3.040 1.00 0.00 N ATOM 408 CD2 HIS A 27 7.792 -3.001 1.075 1.00 0.00 C ATOM 409 CE1 HIS A 27 9.472 -2.165 2.157 1.00 0.00 C ATOM 410 NE2 HIS A 27 9.092 -2.525 0.939 1.00 0.00 N ATOM 0 H HIS A 27 5.896 -5.209 1.480 1.00 0.00 H new ATOM 0 HA HIS A 27 6.690 -4.877 4.231 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.294 -2.990 2.302 1.00 0.00 H new ATOM 0 HB3 HIS A 27 5.951 -2.542 3.864 1.00 0.00 H new ATOM 0 HD1 HIS A 27 8.539 -2.184 4.040 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.182 -3.388 0.273 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.441 -1.755 2.402 1.00 0.00 H new ATOM 418 N ARG A 28 3.560 -5.214 3.385 1.00 0.00 N ATOM 419 CA ARG A 28 2.174 -5.423 3.834 1.00 0.00 C ATOM 420 C ARG A 28 1.519 -4.126 4.275 1.00 0.00 C ATOM 421 O ARG A 28 0.635 -4.106 5.142 1.00 0.00 O ATOM 422 CB ARG A 28 2.089 -6.530 4.887 1.00 0.00 C ATOM 423 CG ARG A 28 2.494 -7.879 4.329 1.00 0.00 C ATOM 424 CD ARG A 28 2.428 -8.965 5.367 1.00 0.00 C ATOM 425 NE ARG A 28 2.789 -10.265 4.799 1.00 0.00 N ATOM 426 CZ ARG A 28 2.743 -11.427 5.453 1.00 0.00 C ATOM 427 NH1 ARG A 28 2.393 -11.465 6.737 1.00 0.00 N ATOM 428 NH2 ARG A 28 3.053 -12.546 4.826 1.00 0.00 N ATOM 0 H ARG A 28 3.696 -5.414 2.394 1.00 0.00 H new ATOM 0 HA ARG A 28 1.596 -5.770 2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.733 -6.278 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.070 -6.588 5.270 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.842 -8.136 3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.508 -7.817 3.934 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.101 -8.726 6.190 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.421 -9.014 5.782 1.00 0.00 H new ATOM 0 HE ARG A 28 3.100 -10.284 3.828 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.158 -10.602 7.227 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.360 -12.357 7.230 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.327 -12.521 3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.019 -13.436 5.324 1.00 0.00 H new ATOM 442 N TRP A 29 1.938 -3.057 3.650 1.00 0.00 N ATOM 443 CA TRP A 29 1.381 -1.759 3.882 1.00 0.00 C ATOM 444 C TRP A 29 1.378 -0.985 2.586 1.00 0.00 C ATOM 445 O TRP A 29 1.981 -1.435 1.582 1.00 0.00 O ATOM 446 CB TRP A 29 2.136 -0.968 4.995 1.00 0.00 C ATOM 447 CG TRP A 29 3.599 -0.623 4.740 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.122 0.115 3.710 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.704 -0.945 5.585 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.479 0.228 3.851 1.00 0.00 N ATOM 451 CE2 TRP A 29 5.859 -0.407 4.994 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.831 -1.647 6.774 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.117 -0.552 5.559 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.082 -1.790 7.334 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.206 -1.246 6.727 1.00 0.00 C ATOM 0 H TRP A 29 2.686 -3.068 2.957 1.00 0.00 H new ATOM 0 HA TRP A 29 0.361 -1.891 4.242 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.596 -0.038 5.172 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.082 -1.548 5.916 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.547 0.545 2.904 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.104 0.710 3.205 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.963 -2.075 7.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.994 -0.130 5.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.190 -2.334 8.261 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.172 -1.376 7.192 1.00 0.00 H new ATOM 466 N CYS A 30 0.728 0.149 2.596 1.00 0.00 N ATOM 467 CA CYS A 30 0.711 1.040 1.460 1.00 0.00 C ATOM 468 C CYS A 30 2.066 1.732 1.336 1.00 0.00 C ATOM 469 O CYS A 30 2.396 2.620 2.131 1.00 0.00 O ATOM 470 CB CYS A 30 -0.377 2.095 1.630 1.00 0.00 C ATOM 471 SG CYS A 30 -2.089 1.469 1.694 1.00 0.00 S ATOM 0 H CYS A 30 0.192 0.485 3.396 1.00 0.00 H new ATOM 0 HA CYS A 30 0.506 0.459 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.179 2.649 2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.300 2.804 0.806 1.00 0.00 H new ATOM 476 N LYS A 31 2.856 1.297 0.377 1.00 0.00 N ATOM 477 CA LYS A 31 4.178 1.851 0.177 1.00 0.00 C ATOM 478 C LYS A 31 4.170 2.808 -1.005 1.00 0.00 C ATOM 479 O LYS A 31 3.326 2.676 -1.909 1.00 0.00 O ATOM 480 CB LYS A 31 5.222 0.741 -0.056 1.00 0.00 C ATOM 481 CG LYS A 31 5.041 -0.057 -1.343 1.00 0.00 C ATOM 482 CD LYS A 31 6.164 -1.089 -1.595 1.00 0.00 C ATOM 483 CE LYS A 31 7.561 -0.471 -1.808 1.00 0.00 C ATOM 484 NZ LYS A 31 8.259 -0.117 -0.538 1.00 0.00 N ATOM 0 H LYS A 31 2.604 0.558 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 31 4.454 2.393 1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.214 1.192 -0.063 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.191 0.052 0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.083 -0.576 -1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.998 0.633 -2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.208 -1.774 -0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.905 -1.683 -2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.178 -1.174 -2.368 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.463 0.425 -2.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.949 0.640 -0.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.562 0.210 0.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.753 -0.954 -0.168 1.00 0.00 H new ATOM 498 N TYR A 32 5.096 3.756 -0.998 1.00 0.00 N ATOM 499 CA TYR A 32 5.215 4.730 -2.072 1.00 0.00 C ATOM 500 C TYR A 32 5.964 4.095 -3.215 1.00 0.00 C ATOM 501 O TYR A 32 7.135 3.732 -3.077 1.00 0.00 O ATOM 502 CB TYR A 32 5.942 5.992 -1.580 1.00 0.00 C ATOM 503 CG TYR A 32 5.271 6.632 -0.392 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.121 7.377 -0.545 1.00 0.00 C ATOM 505 CD2 TYR A 32 5.769 6.459 0.888 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.480 7.935 0.538 1.00 0.00 C ATOM 507 CE2 TYR A 32 5.143 7.014 1.975 1.00 0.00 C ATOM 508 CZ TYR A 32 3.999 7.750 1.800 1.00 0.00 C ATOM 509 OH TYR A 32 3.375 8.305 2.887 1.00 0.00 O ATOM 0 H TYR A 32 5.782 3.871 -0.252 1.00 0.00 H new ATOM 0 HA TYR A 32 4.223 5.032 -2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.968 5.734 -1.316 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.995 6.715 -2.394 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.715 7.526 -1.535 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.667 5.876 1.033 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.578 8.513 0.399 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.550 6.872 2.965 1.00 0.00 H new ATOM 0 HH TYR A 32 3.871 8.077 3.701 1.00 0.00 H new ATOM 519 N VAL A 33 5.305 3.937 -4.313 1.00 0.00 N ATOM 520 CA VAL A 33 5.864 3.235 -5.421 1.00 0.00 C ATOM 521 C VAL A 33 6.555 4.179 -6.374 1.00 0.00 C ATOM 522 O VAL A 33 5.932 5.092 -6.944 1.00 0.00 O ATOM 523 CB VAL A 33 4.793 2.435 -6.180 1.00 0.00 C ATOM 524 CG1 VAL A 33 5.427 1.558 -7.240 1.00 0.00 C ATOM 525 CG2 VAL A 33 3.979 1.600 -5.224 1.00 0.00 C ATOM 0 H VAL A 33 4.361 4.291 -4.469 1.00 0.00 H new ATOM 0 HA VAL A 33 6.599 2.539 -5.016 1.00 0.00 H new ATOM 0 HB VAL A 33 4.128 3.143 -6.675 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.650 1.001 -7.764 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.969 2.181 -7.951 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.118 0.860 -6.769 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.226 1.041 -5.780 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.634 0.904 -4.700 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.487 2.250 -4.501 1.00 0.00 H new