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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.122 F(o=-0.65,f=-0.12) USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= -0.0232 (180deg=-0.233) USER MOD Single : A 17 CYS SG : rot 90:sc= 1 USER MOD Single : A 20 ASN : amide:sc= -0.184 K(o=-0.18,f=-2.4!) USER MOD Single : A 24 SER OG : rot -110:sc= -0.19 USER MOD Single : A 27 HIS : no HE2:sc= 0.729 K(o=0.73,f=-2.4!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.397 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.084 7.552 0.391 1.00 0.00 N ATOM 26 CA LEU A 3 -5.263 6.214 0.940 1.00 0.00 C ATOM 27 C LEU A 3 -3.978 5.441 0.768 1.00 0.00 C ATOM 28 O LEU A 3 -3.523 5.232 -0.355 1.00 0.00 O ATOM 29 CB LEU A 3 -6.358 5.461 0.204 1.00 0.00 C ATOM 30 CG LEU A 3 -7.704 6.162 0.059 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.669 5.293 -0.728 1.00 0.00 C ATOM 32 CD2 LEU A 3 -8.284 6.510 1.416 1.00 0.00 C ATOM 0 HA LEU A 3 -5.536 6.311 1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.992 5.221 -0.794 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.523 4.515 0.719 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.547 7.092 -0.488 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.626 5.806 -0.824 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.260 5.101 -1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.815 4.347 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.244 7.009 1.284 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.426 5.598 1.996 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.600 7.173 1.945 1.00 0.00 H new ATOM 44 N GLY A 4 -3.412 5.046 1.844 1.00 0.00 N ATOM 45 CA GLY A 4 -2.175 4.322 1.828 1.00 0.00 C ATOM 46 C GLY A 4 -1.376 4.641 3.045 1.00 0.00 C ATOM 47 O GLY A 4 -1.402 3.890 4.005 1.00 0.00 O ATOM 0 H GLY A 4 -3.789 5.212 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.373 3.251 1.784 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.607 4.578 0.934 1.00 0.00 H new ATOM 51 N ALA A 5 -0.652 5.756 2.982 1.00 0.00 N ATOM 52 CA ALA A 5 0.129 6.332 4.104 1.00 0.00 C ATOM 53 C ALA A 5 1.044 5.345 4.805 1.00 0.00 C ATOM 54 O ALA A 5 1.307 5.502 6.011 1.00 0.00 O ATOM 55 CB ALA A 5 -0.792 6.984 5.120 1.00 0.00 C ATOM 0 H ALA A 5 -0.582 6.310 2.128 1.00 0.00 H new ATOM 0 HA ALA A 5 0.778 7.078 3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.199 7.400 5.934 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.358 7.782 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.481 6.239 5.517 1.00 0.00 H new ATOM 61 N PHE A 6 1.556 4.349 4.074 1.00 0.00 N ATOM 62 CA PHE A 6 2.472 3.372 4.646 1.00 0.00 C ATOM 63 C PHE A 6 1.758 2.545 5.769 1.00 0.00 C ATOM 64 O PHE A 6 2.356 1.996 6.690 1.00 0.00 O ATOM 65 CB PHE A 6 3.804 4.140 5.012 1.00 0.00 C ATOM 66 CG PHE A 6 4.451 3.925 6.342 1.00 0.00 C ATOM 67 CD1 PHE A 6 4.060 4.685 7.434 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.475 3.011 6.490 1.00 0.00 C ATOM 69 CE1 PHE A 6 4.684 4.526 8.657 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.098 2.840 7.705 1.00 0.00 C ATOM 71 CZ PHE A 6 5.705 3.600 8.793 1.00 0.00 C ATOM 0 H PHE A 6 1.348 4.203 3.086 1.00 0.00 H new ATOM 0 HA PHE A 6 2.774 2.587 3.953 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.542 3.891 4.249 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.598 5.207 4.920 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.263 5.406 7.328 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.791 2.423 5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.377 5.122 9.504 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.891 2.115 7.809 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.194 3.471 9.747 1.00 0.00 H new ATOM 81 N ARG A 7 0.445 2.400 5.604 1.00 0.00 N ATOM 82 CA ARG A 7 -0.383 1.655 6.552 1.00 0.00 C ATOM 83 C ARG A 7 -0.556 0.234 6.061 1.00 0.00 C ATOM 84 O ARG A 7 -0.517 -0.005 4.837 1.00 0.00 O ATOM 85 CB ARG A 7 -1.762 2.313 6.711 1.00 0.00 C ATOM 86 CG ARG A 7 -1.757 3.778 7.173 1.00 0.00 C ATOM 87 CD ARG A 7 -1.232 3.967 8.593 1.00 0.00 C ATOM 88 NE ARG A 7 0.191 3.637 8.746 1.00 0.00 N ATOM 89 CZ ARG A 7 0.817 3.521 9.922 1.00 0.00 C ATOM 90 NH1 ARG A 7 0.179 3.800 11.057 1.00 0.00 N ATOM 91 NH2 ARG A 7 2.086 3.159 9.959 1.00 0.00 N ATOM 0 H ARG A 7 -0.072 2.792 4.817 1.00 0.00 H new ATOM 0 HA ARG A 7 0.115 1.656 7.522 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.283 2.255 5.755 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.342 1.729 7.426 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.146 4.365 6.487 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.771 4.173 7.114 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.390 5.003 8.894 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.815 3.345 9.272 1.00 0.00 H new ATOM 0 HE ARG A 7 0.738 3.486 7.899 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.794 4.105 11.033 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.663 3.709 11.950 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.587 2.968 9.091 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.565 3.070 10.855 1.00 0.00 H new ATOM 105 N LYS A 8 -0.751 -0.692 6.986 1.00 0.00 N ATOM 106 CA LYS A 8 -0.900 -2.112 6.682 1.00 0.00 C ATOM 107 C LYS A 8 -2.081 -2.386 5.775 1.00 0.00 C ATOM 108 O LYS A 8 -3.188 -1.889 5.995 1.00 0.00 O ATOM 109 CB LYS A 8 -1.006 -2.953 7.951 1.00 0.00 C ATOM 110 CG LYS A 8 0.256 -2.954 8.798 1.00 0.00 C ATOM 111 CD LYS A 8 0.108 -3.841 10.029 1.00 0.00 C ATOM 112 CE LYS A 8 -0.960 -3.323 10.982 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.119 -4.195 12.164 1.00 0.00 N ATOM 0 H LYS A 8 -0.811 -0.479 7.982 1.00 0.00 H new ATOM 0 HA LYS A 8 0.005 -2.403 6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.835 -2.581 8.553 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.247 -3.980 7.675 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.097 -3.302 8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.486 -1.935 9.109 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.145 -4.854 9.717 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.063 -3.898 10.551 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.698 -2.316 11.307 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.911 -3.250 10.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.856 -3.805 12.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.394 -5.150 11.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.219 -4.245 12.682 1.00 0.00 H new ATOM 127 N CYS A 9 -1.846 -3.180 4.787 1.00 0.00 N ATOM 128 CA CYS A 9 -2.821 -3.486 3.781 1.00 0.00 C ATOM 129 C CYS A 9 -2.918 -4.975 3.570 1.00 0.00 C ATOM 130 O CYS A 9 -2.003 -5.728 3.928 1.00 0.00 O ATOM 131 CB CYS A 9 -2.393 -2.835 2.479 1.00 0.00 C ATOM 132 SG CYS A 9 -0.662 -3.212 2.026 1.00 0.00 S ATOM 0 H CYS A 9 -0.951 -3.649 4.647 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.793 -3.112 4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.053 -3.169 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.514 -1.755 2.562 1.00 0.00 H new ATOM 137 N ILE A 10 -4.031 -5.406 3.028 1.00 0.00 N ATOM 138 CA ILE A 10 -4.198 -6.775 2.639 1.00 0.00 C ATOM 139 C ILE A 10 -3.698 -6.865 1.198 1.00 0.00 C ATOM 140 O ILE A 10 -4.281 -6.241 0.324 1.00 0.00 O ATOM 141 CB ILE A 10 -5.684 -7.207 2.708 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.245 -6.963 4.123 1.00 0.00 C ATOM 143 CG2 ILE A 10 -5.824 -8.684 2.328 1.00 0.00 C ATOM 144 CD1 ILE A 10 -7.724 -7.275 4.270 1.00 0.00 C ATOM 0 H ILE A 10 -4.842 -4.815 2.847 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.647 -7.435 3.309 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.256 -6.609 1.999 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.685 -7.571 4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.077 -5.921 4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.873 -8.975 2.380 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.456 -8.835 1.313 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.243 -9.294 3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.038 -7.076 5.295 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.298 -6.648 3.587 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.900 -8.325 4.034 1.00 0.00 H new ATOM 156 N PRO A 11 -2.628 -7.642 0.943 1.00 0.00 N ATOM 157 CA PRO A 11 -1.919 -7.687 -0.364 1.00 0.00 C ATOM 158 C PRO A 11 -2.805 -7.838 -1.606 1.00 0.00 C ATOM 159 O PRO A 11 -2.418 -7.420 -2.699 1.00 0.00 O ATOM 160 CB PRO A 11 -1.001 -8.893 -0.236 1.00 0.00 C ATOM 161 CG PRO A 11 -0.779 -9.062 1.219 1.00 0.00 C ATOM 162 CD PRO A 11 -2.005 -8.548 1.918 1.00 0.00 C ATOM 0 HA PRO A 11 -1.419 -6.733 -0.533 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.457 -9.783 -0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.060 -8.729 -0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.608 -10.111 1.463 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.106 -8.512 1.540 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.677 -9.361 2.191 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.748 -8.025 2.839 1.00 0.00 H new ATOM 170 N ASP A 12 -3.949 -8.456 -1.471 1.00 0.00 N ATOM 171 CA ASP A 12 -4.831 -8.609 -2.637 1.00 0.00 C ATOM 172 C ASP A 12 -6.161 -7.865 -2.489 1.00 0.00 C ATOM 173 O ASP A 12 -6.984 -7.852 -3.415 1.00 0.00 O ATOM 174 CB ASP A 12 -5.072 -10.089 -2.992 1.00 0.00 C ATOM 175 CG ASP A 12 -5.858 -10.867 -1.962 1.00 0.00 C ATOM 176 OD1 ASP A 12 -7.053 -11.093 -2.159 1.00 0.00 O ATOM 177 OD2 ASP A 12 -5.275 -11.312 -0.950 1.00 0.00 O ATOM 0 H ASP A 12 -4.300 -8.856 -0.601 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.297 -8.144 -3.465 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.599 -10.139 -3.945 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.107 -10.575 -3.136 1.00 0.00 H new ATOM 182 N ASN A 13 -6.354 -7.197 -1.369 1.00 0.00 N ATOM 183 CA ASN A 13 -7.637 -6.519 -1.103 1.00 0.00 C ATOM 184 C ASN A 13 -7.412 -5.078 -0.698 1.00 0.00 C ATOM 185 O ASN A 13 -8.328 -4.399 -0.194 1.00 0.00 O ATOM 186 CB ASN A 13 -8.432 -7.240 0.005 1.00 0.00 C ATOM 187 CG ASN A 13 -8.873 -8.655 -0.348 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.208 -8.897 -1.591 1.00 0.00 O flip ATOM 189 ND2 ASN A 13 -8.947 -9.521 0.527 1.00 0.00 N flip ATOM 0 H ASN A 13 -5.659 -7.101 -0.629 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.214 -6.548 -2.027 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.820 -7.279 0.906 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -9.315 -6.648 0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.679 -9.301 1.486 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.277 -10.457 0.291 1.00 0.00 H new ATOM 196 N ASP A 14 -6.226 -4.596 -0.958 1.00 0.00 N ATOM 197 CA ASP A 14 -5.802 -3.269 -0.534 1.00 0.00 C ATOM 198 C ASP A 14 -6.513 -2.178 -1.305 1.00 0.00 C ATOM 199 O ASP A 14 -6.818 -2.320 -2.508 1.00 0.00 O ATOM 200 CB ASP A 14 -4.288 -3.098 -0.699 1.00 0.00 C ATOM 201 CG ASP A 14 -3.862 -2.947 -2.142 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.976 -3.914 -2.913 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.389 -1.862 -2.531 1.00 0.00 O ATOM 0 H ASP A 14 -5.513 -5.111 -1.475 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.065 -3.178 0.520 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.964 -2.222 -0.137 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.782 -3.960 -0.265 1.00 0.00 H new ATOM 208 N LYS A 15 -6.848 -1.132 -0.604 1.00 0.00 N ATOM 209 CA LYS A 15 -7.428 0.034 -1.202 1.00 0.00 C ATOM 210 C LYS A 15 -6.557 1.228 -0.891 1.00 0.00 C ATOM 211 O LYS A 15 -6.709 1.877 0.153 1.00 0.00 O ATOM 212 CB LYS A 15 -8.874 0.254 -0.736 1.00 0.00 C ATOM 213 CG LYS A 15 -9.820 -0.884 -1.103 1.00 0.00 C ATOM 214 CD LYS A 15 -9.957 -1.033 -2.612 1.00 0.00 C ATOM 215 CE LYS A 15 -10.793 -2.241 -2.979 1.00 0.00 C ATOM 216 NZ LYS A 15 -10.156 -3.518 -2.558 1.00 0.00 N ATOM 0 H LYS A 15 -6.725 -1.065 0.406 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.474 -0.106 -2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.881 0.385 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.249 1.180 -1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.451 -1.817 -0.677 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.801 -0.699 -0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.413 -0.134 -3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.968 -1.124 -3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.774 -2.156 -2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.953 -2.255 -4.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.631 -4.315 -3.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.151 -3.509 -2.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.241 -3.625 -1.527 1.00 0.00 H new ATOM 230 N CYS A 16 -5.593 1.456 -1.737 1.00 0.00 N ATOM 231 CA CYS A 16 -4.690 2.550 -1.595 1.00 0.00 C ATOM 232 C CYS A 16 -4.615 3.267 -2.921 1.00 0.00 C ATOM 233 O CYS A 16 -4.954 2.678 -3.948 1.00 0.00 O ATOM 234 CB CYS A 16 -3.312 2.044 -1.115 1.00 0.00 C ATOM 235 SG CYS A 16 -3.385 1.249 0.545 1.00 0.00 S ATOM 0 H CYS A 16 -5.414 0.875 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.040 3.253 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.920 1.329 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.614 2.880 -1.082 1.00 0.00 H new ATOM 240 N CYS A 17 -4.244 4.530 -2.899 1.00 0.00 N ATOM 241 CA CYS A 17 -4.193 5.358 -4.095 1.00 0.00 C ATOM 242 C CYS A 17 -3.120 4.872 -5.052 1.00 0.00 C ATOM 243 O CYS A 17 -1.959 5.194 -4.908 1.00 0.00 O ATOM 244 CB CYS A 17 -3.960 6.823 -3.722 1.00 0.00 C ATOM 245 SG CYS A 17 -5.218 7.494 -2.585 1.00 0.00 S ATOM 0 H CYS A 17 -3.967 5.018 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.154 5.278 -4.602 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.977 6.920 -3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.947 7.423 -4.632 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.837 7.306 -1.356 1.00 0.00 H new ATOM 250 N ARG A 18 -3.513 4.088 -5.994 1.00 0.00 N ATOM 251 CA ARG A 18 -2.604 3.500 -6.938 1.00 0.00 C ATOM 252 C ARG A 18 -2.556 4.288 -8.231 1.00 0.00 C ATOM 253 O ARG A 18 -3.480 5.057 -8.529 1.00 0.00 O ATOM 254 CB ARG A 18 -2.921 2.011 -7.140 1.00 0.00 C ATOM 255 CG ARG A 18 -4.396 1.670 -7.115 1.00 0.00 C ATOM 256 CD ARG A 18 -4.588 0.178 -7.095 1.00 0.00 C ATOM 257 NE ARG A 18 -5.932 -0.200 -6.668 1.00 0.00 N ATOM 258 CZ ARG A 18 -6.195 -0.958 -5.596 1.00 0.00 C ATOM 259 NH1 ARG A 18 -5.233 -1.257 -4.732 1.00 0.00 N ATOM 260 NH2 ARG A 18 -7.427 -1.357 -5.352 1.00 0.00 N ATOM 0 H ARG A 18 -4.488 3.828 -6.140 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.595 3.550 -6.528 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.504 1.691 -8.095 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.416 1.437 -6.363 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.864 2.115 -6.237 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.889 2.095 -7.989 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.398 -0.224 -8.090 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.856 -0.272 -6.424 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.721 0.135 -7.221 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.286 -0.909 -4.882 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.441 -1.835 -3.918 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.184 -1.089 -5.981 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.624 -1.934 -4.534 1.00 0.00 H new ATOM 274 N PRO A 19 -1.445 4.186 -8.992 1.00 0.00 N ATOM 275 CA PRO A 19 -0.265 3.344 -8.654 1.00 0.00 C ATOM 276 C PRO A 19 0.757 4.094 -7.787 1.00 0.00 C ATOM 277 O PRO A 19 1.934 3.738 -7.737 1.00 0.00 O ATOM 278 CB PRO A 19 0.321 3.087 -10.033 1.00 0.00 C ATOM 279 CG PRO A 19 0.085 4.363 -10.765 1.00 0.00 C ATOM 280 CD PRO A 19 -1.244 4.885 -10.279 1.00 0.00 C ATOM 0 HA PRO A 19 -0.525 2.454 -8.081 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.383 2.848 -9.978 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.169 2.247 -10.525 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.882 5.080 -10.565 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.068 4.197 -11.842 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.226 5.967 -10.149 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.044 4.662 -10.985 1.00 0.00 H new ATOM 288 N ASN A 20 0.285 5.109 -7.117 1.00 0.00 N ATOM 289 CA ASN A 20 1.107 5.986 -6.295 1.00 0.00 C ATOM 290 C ASN A 20 1.533 5.293 -5.014 1.00 0.00 C ATOM 291 O ASN A 20 2.693 5.406 -4.572 1.00 0.00 O ATOM 292 CB ASN A 20 0.326 7.264 -5.939 1.00 0.00 C ATOM 293 CG ASN A 20 -0.100 8.101 -7.140 1.00 0.00 C ATOM 294 OD1 ASN A 20 -0.331 7.596 -8.244 1.00 0.00 O ATOM 295 ND2 ASN A 20 -0.230 9.374 -6.933 1.00 0.00 N ATOM 0 H ASN A 20 -0.703 5.364 -7.120 1.00 0.00 H new ATOM 0 HA ASN A 20 1.997 6.243 -6.870 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.563 6.985 -5.373 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.942 7.880 -5.283 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.530 9.986 -7.692 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.032 9.764 -6.011 1.00 0.00 H new ATOM 302 N LEU A 21 0.595 4.619 -4.404 1.00 0.00 N ATOM 303 CA LEU A 21 0.805 3.908 -3.175 1.00 0.00 C ATOM 304 C LEU A 21 0.358 2.488 -3.394 1.00 0.00 C ATOM 305 O LEU A 21 -0.814 2.242 -3.714 1.00 0.00 O ATOM 306 CB LEU A 21 -0.035 4.538 -2.053 1.00 0.00 C ATOM 307 CG LEU A 21 0.089 6.062 -1.903 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.769 6.559 -0.779 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.521 6.471 -1.676 1.00 0.00 C ATOM 0 H LEU A 21 -0.359 4.549 -4.758 1.00 0.00 H new ATOM 0 HA LEU A 21 1.855 3.949 -2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.083 4.293 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.248 4.074 -1.108 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.256 6.513 -2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.665 7.641 -0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.811 6.310 -0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.456 6.088 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.578 7.555 -1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.894 6.000 -0.766 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.129 6.154 -2.524 1.00 0.00 H new ATOM 321 N VAL A 22 1.252 1.562 -3.239 1.00 0.00 N ATOM 322 CA VAL A 22 0.928 0.178 -3.519 1.00 0.00 C ATOM 323 C VAL A 22 1.161 -0.675 -2.301 1.00 0.00 C ATOM 324 O VAL A 22 1.988 -0.338 -1.443 1.00 0.00 O ATOM 325 CB VAL A 22 1.716 -0.403 -4.737 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.494 0.435 -5.992 1.00 0.00 C ATOM 327 CG2 VAL A 22 3.209 -0.550 -4.434 1.00 0.00 C ATOM 0 H VAL A 22 2.208 1.726 -2.923 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.129 0.158 -3.786 1.00 0.00 H new ATOM 0 HB VAL A 22 1.322 -1.402 -4.924 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.056 0.004 -6.821 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.433 0.445 -6.239 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.835 1.455 -5.814 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.719 -0.957 -5.307 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.629 0.426 -4.191 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.344 -1.224 -3.588 1.00 0.00 H new ATOM 337 N CYS A 23 0.447 -1.755 -2.218 1.00 0.00 N ATOM 338 CA CYS A 23 0.555 -2.646 -1.106 1.00 0.00 C ATOM 339 C CYS A 23 1.760 -3.541 -1.291 1.00 0.00 C ATOM 340 O CYS A 23 1.749 -4.461 -2.124 1.00 0.00 O ATOM 341 CB CYS A 23 -0.715 -3.484 -0.975 1.00 0.00 C ATOM 342 SG CYS A 23 -0.783 -4.541 0.504 1.00 0.00 S ATOM 0 H CYS A 23 -0.230 -2.044 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 23 0.679 -2.066 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.575 -2.815 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.810 -4.114 -1.859 1.00 0.00 H new ATOM 347 N SER A 24 2.817 -3.226 -0.599 1.00 0.00 N ATOM 348 CA SER A 24 3.994 -4.014 -0.624 1.00 0.00 C ATOM 349 C SER A 24 3.846 -5.209 0.290 1.00 0.00 C ATOM 350 O SER A 24 3.929 -5.071 1.479 1.00 0.00 O ATOM 351 CB SER A 24 5.146 -3.137 -0.226 1.00 0.00 C ATOM 352 OG SER A 24 5.353 -2.176 -1.230 1.00 0.00 O ATOM 0 H SER A 24 2.877 -2.404 0.002 1.00 0.00 H new ATOM 0 HA SER A 24 4.176 -4.408 -1.624 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.937 -2.649 0.726 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.046 -3.736 -0.086 1.00 0.00 H new ATOM 0 HG SER A 24 6.191 -2.369 -1.699 1.00 0.00 H new ATOM 358 N ARG A 25 3.619 -6.368 -0.305 1.00 0.00 N ATOM 359 CA ARG A 25 3.357 -7.625 0.371 1.00 0.00 C ATOM 360 C ARG A 25 4.390 -7.956 1.460 1.00 0.00 C ATOM 361 O ARG A 25 4.024 -8.411 2.537 1.00 0.00 O ATOM 362 CB ARG A 25 3.343 -8.721 -0.675 1.00 0.00 C ATOM 363 CG ARG A 25 2.907 -10.060 -0.178 1.00 0.00 C ATOM 364 CD ARG A 25 3.014 -11.102 -1.276 1.00 0.00 C ATOM 365 NE ARG A 25 2.252 -10.722 -2.481 1.00 0.00 N ATOM 366 CZ ARG A 25 2.318 -11.353 -3.661 1.00 0.00 C ATOM 367 NH1 ARG A 25 3.072 -12.428 -3.802 1.00 0.00 N ATOM 368 NH2 ARG A 25 1.613 -10.910 -4.688 1.00 0.00 N ATOM 0 H ARG A 25 3.612 -6.461 -1.321 1.00 0.00 H new ATOM 0 HA ARG A 25 2.397 -7.542 0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.683 -8.419 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.344 -8.814 -1.096 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.522 -10.356 0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.878 -10.004 0.178 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.062 -11.243 -1.540 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.648 -12.059 -0.904 1.00 0.00 H new ATOM 0 HE ARG A 25 1.628 -9.918 -2.410 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.608 -12.782 -3.010 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.118 -12.904 -4.703 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.019 -10.088 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.663 -11.390 -5.586 1.00 0.00 H new ATOM 382 N LEU A 26 5.664 -7.713 1.183 1.00 0.00 N ATOM 383 CA LEU A 26 6.733 -8.028 2.138 1.00 0.00 C ATOM 384 C LEU A 26 6.648 -7.126 3.363 1.00 0.00 C ATOM 385 O LEU A 26 6.906 -7.546 4.483 1.00 0.00 O ATOM 386 CB LEU A 26 8.118 -7.899 1.484 1.00 0.00 C ATOM 387 CG LEU A 26 9.320 -8.295 2.360 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.264 -9.773 2.738 1.00 0.00 C ATOM 389 CD2 LEU A 26 10.625 -7.973 1.656 1.00 0.00 C ATOM 0 H LEU A 26 5.988 -7.300 0.309 1.00 0.00 H new ATOM 0 HA LEU A 26 6.597 -9.062 2.454 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.131 -8.515 0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.252 -6.865 1.165 1.00 0.00 H new ATOM 0 HG LEU A 26 9.270 -7.711 3.279 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.126 -10.023 3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.348 -9.972 3.294 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.278 -10.381 1.833 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.462 -8.261 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.677 -8.523 0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.674 -6.903 1.453 1.00 0.00 H new ATOM 401 N HIS A 27 6.245 -5.911 3.140 1.00 0.00 N ATOM 402 CA HIS A 27 6.142 -4.924 4.199 1.00 0.00 C ATOM 403 C HIS A 27 4.776 -5.025 4.859 1.00 0.00 C ATOM 404 O HIS A 27 4.619 -4.799 6.071 1.00 0.00 O ATOM 405 CB HIS A 27 6.344 -3.510 3.620 1.00 0.00 C ATOM 406 CG HIS A 27 7.721 -3.237 3.058 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.588 -2.303 3.580 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.368 -3.782 1.992 1.00 0.00 C ATOM 409 CE1 HIS A 27 9.701 -2.300 2.847 1.00 0.00 C ATOM 410 NE2 HIS A 27 9.622 -3.187 1.865 1.00 0.00 N ATOM 0 H HIS A 27 5.975 -5.565 2.219 1.00 0.00 H new ATOM 0 HA HIS A 27 6.915 -5.114 4.944 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.609 -3.349 2.832 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.137 -2.781 4.403 1.00 0.00 H new ATOM 0 HD1 HIS A 27 8.408 -1.712 4.392 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.973 -4.553 1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.553 -1.661 3.029 1.00 0.00 H new ATOM 418 N ARG A 28 3.814 -5.400 4.036 1.00 0.00 N ATOM 419 CA ARG A 28 2.401 -5.521 4.360 1.00 0.00 C ATOM 420 C ARG A 28 1.788 -4.175 4.552 1.00 0.00 C ATOM 421 O ARG A 28 0.762 -4.038 5.195 1.00 0.00 O ATOM 422 CB ARG A 28 2.097 -6.477 5.528 1.00 0.00 C ATOM 423 CG ARG A 28 2.306 -7.938 5.179 1.00 0.00 C ATOM 424 CD ARG A 28 1.845 -8.853 6.291 1.00 0.00 C ATOM 425 NE ARG A 28 1.956 -10.269 5.908 1.00 0.00 N ATOM 426 CZ ARG A 28 1.336 -11.287 6.519 1.00 0.00 C ATOM 427 NH1 ARG A 28 0.446 -11.049 7.476 1.00 0.00 N ATOM 428 NH2 ARG A 28 1.580 -12.534 6.134 1.00 0.00 N ATOM 0 H ARG A 28 4.008 -5.643 3.065 1.00 0.00 H new ATOM 0 HA ARG A 28 1.930 -5.994 3.498 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.733 -6.219 6.375 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.065 -6.331 5.848 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.762 -8.175 4.265 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.362 -8.116 4.976 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.441 -8.669 7.185 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.810 -8.624 6.546 1.00 0.00 H new ATOM 0 HE ARG A 28 2.554 -10.494 5.113 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.233 -10.089 7.747 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.025 -11.826 7.940 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.238 -12.714 5.375 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.110 -13.312 6.597 1.00 0.00 H new ATOM 442 N TRP A 29 2.390 -3.180 3.939 1.00 0.00 N ATOM 443 CA TRP A 29 1.879 -1.851 4.005 1.00 0.00 C ATOM 444 C TRP A 29 1.902 -1.183 2.646 1.00 0.00 C ATOM 445 O TRP A 29 2.688 -1.559 1.762 1.00 0.00 O ATOM 446 CB TRP A 29 2.574 -0.983 5.087 1.00 0.00 C ATOM 447 CG TRP A 29 4.052 -0.680 4.926 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.680 -0.067 3.870 1.00 0.00 C ATOM 449 CD2 TRP A 29 5.073 -0.899 5.913 1.00 0.00 C ATOM 450 NE1 TRP A 29 6.017 0.086 4.144 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.282 -0.413 5.385 1.00 0.00 C ATOM 452 CE3 TRP A 29 5.077 -1.469 7.186 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.482 -0.475 6.093 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.266 -1.530 7.886 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.452 -1.035 7.337 1.00 0.00 C ATOM 0 H TRP A 29 3.242 -3.280 3.387 1.00 0.00 H new ATOM 0 HA TRP A 29 0.838 -1.937 4.317 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.044 -0.032 5.142 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.439 -1.479 6.048 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.194 0.248 2.958 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.704 0.507 3.518 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.166 -1.856 7.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.401 -0.094 5.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.279 -1.967 8.873 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.365 -1.097 7.910 1.00 0.00 H new ATOM 466 N CYS A 30 1.015 -0.237 2.468 1.00 0.00 N ATOM 467 CA CYS A 30 0.952 0.541 1.253 1.00 0.00 C ATOM 468 C CYS A 30 2.031 1.574 1.258 1.00 0.00 C ATOM 469 O CYS A 30 1.887 2.622 1.875 1.00 0.00 O ATOM 470 CB CYS A 30 -0.408 1.199 1.106 1.00 0.00 C ATOM 471 SG CYS A 30 -1.749 0.063 0.641 1.00 0.00 S ATOM 0 H CYS A 30 0.313 0.018 3.163 1.00 0.00 H new ATOM 0 HA CYS A 30 1.100 -0.125 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.668 1.681 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.338 1.985 0.354 1.00 0.00 H new ATOM 476 N LYS A 31 3.094 1.290 0.568 1.00 0.00 N ATOM 477 CA LYS A 31 4.243 2.133 0.591 1.00 0.00 C ATOM 478 C LYS A 31 4.115 3.216 -0.460 1.00 0.00 C ATOM 479 O LYS A 31 3.265 3.131 -1.367 1.00 0.00 O ATOM 480 CB LYS A 31 5.517 1.318 0.327 1.00 0.00 C ATOM 481 CG LYS A 31 5.748 0.941 -1.132 1.00 0.00 C ATOM 482 CD LYS A 31 7.118 0.318 -1.317 1.00 0.00 C ATOM 483 CE LYS A 31 7.379 -0.041 -2.769 1.00 0.00 C ATOM 484 NZ LYS A 31 8.685 -0.700 -2.931 1.00 0.00 N ATOM 0 H LYS A 31 3.186 0.466 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 31 4.311 2.589 1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.376 1.889 0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.476 0.405 0.921 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.978 0.241 -1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.659 1.828 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.883 1.012 -0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.197 -0.578 -0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.590 -0.700 -3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.346 0.861 -3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.834 -0.933 -3.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.439 -0.061 -2.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.706 -1.573 -2.366 1.00 0.00 H new ATOM 498 N TYR A 32 4.962 4.198 -0.357 1.00 0.00 N ATOM 499 CA TYR A 32 5.017 5.256 -1.313 1.00 0.00 C ATOM 500 C TYR A 32 5.911 4.773 -2.424 1.00 0.00 C ATOM 501 O TYR A 32 7.060 4.386 -2.171 1.00 0.00 O ATOM 502 CB TYR A 32 5.604 6.517 -0.670 1.00 0.00 C ATOM 503 CG TYR A 32 4.852 7.004 0.551 1.00 0.00 C ATOM 504 CD1 TYR A 32 3.742 7.810 0.418 1.00 0.00 C ATOM 505 CD2 TYR A 32 5.254 6.650 1.835 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.041 8.253 1.516 1.00 0.00 C ATOM 507 CE2 TYR A 32 4.561 7.091 2.942 1.00 0.00 C ATOM 508 CZ TYR A 32 3.454 7.892 2.776 1.00 0.00 C ATOM 509 OH TYR A 32 2.759 8.333 3.875 1.00 0.00 O ATOM 0 H TYR A 32 5.639 4.284 0.401 1.00 0.00 H new ATOM 0 HA TYR A 32 4.024 5.509 -1.685 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.639 6.319 -0.390 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.622 7.314 -1.413 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.415 8.100 -0.570 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.122 6.020 1.966 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.171 8.881 1.388 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.885 6.810 3.933 1.00 0.00 H new ATOM 0 HH TYR A 32 3.181 7.987 4.689 1.00 0.00 H new ATOM 519 N VAL A 33 5.408 4.724 -3.628 1.00 0.00 N ATOM 520 CA VAL A 33 6.193 4.195 -4.716 1.00 0.00 C ATOM 521 C VAL A 33 7.251 5.181 -5.174 1.00 0.00 C ATOM 522 O VAL A 33 6.963 6.163 -5.874 1.00 0.00 O ATOM 523 CB VAL A 33 5.339 3.722 -5.919 1.00 0.00 C ATOM 524 CG1 VAL A 33 6.224 3.082 -6.986 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.297 2.731 -5.461 1.00 0.00 C ATOM 0 H VAL A 33 4.471 5.039 -3.881 1.00 0.00 H new ATOM 0 HA VAL A 33 6.688 3.311 -4.313 1.00 0.00 H new ATOM 0 HB VAL A 33 4.842 4.592 -6.349 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.607 2.756 -7.823 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.956 3.810 -7.337 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.742 2.222 -6.561 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.703 2.406 -6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.788 1.868 -5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.646 3.202 -4.725 1.00 0.00 H new