USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 255 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 SER OG : rot 98:sc= 0.219 USER MOD Set 1.2: A 27 HIS : no HE2:sc= 0.369 K(o=1.6,f=-2.1) USER MOD Set 1.3: A 31 LYS NZ :NH3+ 156:sc= 0.995 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= -0.0132 (180deg=-0.139) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 60:sc= 0.0542 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.579 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.364 6.720 0.743 1.00 0.00 N ATOM 26 CA LEU A 3 -4.713 5.805 1.651 1.00 0.00 C ATOM 27 C LEU A 3 -3.299 5.513 1.219 1.00 0.00 C ATOM 28 O LEU A 3 -3.036 5.140 0.059 1.00 0.00 O ATOM 29 CB LEU A 3 -5.495 4.513 1.808 1.00 0.00 C ATOM 30 CG LEU A 3 -6.899 4.653 2.395 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.607 3.309 2.434 1.00 0.00 C ATOM 32 CD2 LEU A 3 -6.833 5.256 3.793 1.00 0.00 C ATOM 0 HA LEU A 3 -4.680 6.297 2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.576 4.038 0.830 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.922 3.838 2.443 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.470 5.322 1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.604 3.435 2.856 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.689 2.911 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.037 2.615 3.052 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.841 5.349 4.197 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.241 4.609 4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.370 6.241 3.743 1.00 0.00 H new ATOM 44 N GLY A 4 -2.418 5.679 2.156 1.00 0.00 N ATOM 45 CA GLY A 4 -1.014 5.490 1.964 1.00 0.00 C ATOM 46 C GLY A 4 -0.333 5.512 3.293 1.00 0.00 C ATOM 47 O GLY A 4 -0.676 4.728 4.155 1.00 0.00 O ATOM 0 H GLY A 4 -2.664 5.959 3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.827 4.541 1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.613 6.275 1.323 1.00 0.00 H new ATOM 51 N ALA A 5 0.634 6.407 3.445 1.00 0.00 N ATOM 52 CA ALA A 5 1.345 6.685 4.719 1.00 0.00 C ATOM 53 C ALA A 5 1.824 5.432 5.479 1.00 0.00 C ATOM 54 O ALA A 5 1.929 5.461 6.714 1.00 0.00 O ATOM 55 CB ALA A 5 0.473 7.554 5.619 1.00 0.00 C ATOM 0 H ALA A 5 0.967 6.984 2.673 1.00 0.00 H new ATOM 0 HA ALA A 5 2.256 7.215 4.441 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.000 7.755 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.255 8.496 5.115 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.460 7.033 5.834 1.00 0.00 H new ATOM 61 N PHE A 6 2.151 4.366 4.745 1.00 0.00 N ATOM 62 CA PHE A 6 2.639 3.090 5.317 1.00 0.00 C ATOM 63 C PHE A 6 1.548 2.376 6.134 1.00 0.00 C ATOM 64 O PHE A 6 1.849 1.547 6.999 1.00 0.00 O ATOM 65 CB PHE A 6 3.900 3.289 6.192 1.00 0.00 C ATOM 66 CG PHE A 6 5.100 3.866 5.482 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.310 5.234 5.438 1.00 0.00 C ATOM 68 CD2 PHE A 6 6.022 3.039 4.882 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.419 5.755 4.806 1.00 0.00 C ATOM 70 CE2 PHE A 6 7.131 3.555 4.246 1.00 0.00 C ATOM 71 CZ PHE A 6 7.330 4.913 4.209 1.00 0.00 C ATOM 0 H PHE A 6 2.087 4.355 3.727 1.00 0.00 H new ATOM 0 HA PHE A 6 2.907 2.461 4.468 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.643 3.944 7.025 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.181 2.326 6.618 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.598 5.899 5.903 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.875 1.969 4.910 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.573 6.824 4.779 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.843 2.892 3.777 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.199 5.320 3.713 1.00 0.00 H new ATOM 81 N ARG A 7 0.289 2.677 5.838 1.00 0.00 N ATOM 82 CA ARG A 7 -0.838 2.034 6.513 1.00 0.00 C ATOM 83 C ARG A 7 -0.888 0.572 6.149 1.00 0.00 C ATOM 84 O ARG A 7 -0.691 0.219 4.981 1.00 0.00 O ATOM 85 CB ARG A 7 -2.161 2.701 6.122 1.00 0.00 C ATOM 86 CG ARG A 7 -2.372 4.090 6.703 1.00 0.00 C ATOM 87 CD ARG A 7 -2.728 4.035 8.178 1.00 0.00 C ATOM 88 NE ARG A 7 -4.044 3.412 8.390 1.00 0.00 N ATOM 89 CZ ARG A 7 -4.668 3.289 9.569 1.00 0.00 C ATOM 90 NH1 ARG A 7 -4.070 3.673 10.693 1.00 0.00 N ATOM 91 NH2 ARG A 7 -5.891 2.768 9.624 1.00 0.00 N ATOM 0 H ARG A 7 0.020 3.364 5.134 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.697 2.141 7.589 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.211 2.766 5.035 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.983 2.060 6.442 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.466 4.682 6.569 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.167 4.596 6.156 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.966 3.472 8.717 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.731 5.044 8.591 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.522 3.042 7.569 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.129 4.065 10.662 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.553 3.576 11.586 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.354 2.462 8.768 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.366 2.675 10.522 1.00 0.00 H new ATOM 105 N LYS A 8 -1.110 -0.273 7.139 1.00 0.00 N ATOM 106 CA LYS A 8 -1.197 -1.703 6.907 1.00 0.00 C ATOM 107 C LYS A 8 -2.457 -2.021 6.117 1.00 0.00 C ATOM 108 O LYS A 8 -3.537 -1.459 6.381 1.00 0.00 O ATOM 109 CB LYS A 8 -1.146 -2.479 8.224 1.00 0.00 C ATOM 110 CG LYS A 8 0.106 -2.185 9.031 1.00 0.00 C ATOM 111 CD LYS A 8 0.199 -3.042 10.279 1.00 0.00 C ATOM 112 CE LYS A 8 1.391 -2.636 11.140 1.00 0.00 C ATOM 113 NZ LYS A 8 2.677 -2.710 10.406 1.00 0.00 N ATOM 0 H LYS A 8 -1.233 0.006 8.112 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.335 -2.018 6.319 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.024 -2.232 8.821 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.195 -3.547 8.013 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.985 -2.355 8.409 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.115 -1.132 9.314 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.720 -2.947 10.858 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.291 -4.091 9.997 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.242 -1.619 11.503 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.439 -3.283 12.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.465 -2.591 11.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.757 -3.635 9.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.712 -1.956 9.691 1.00 0.00 H new ATOM 127 N CYS A 9 -2.318 -2.878 5.159 1.00 0.00 N ATOM 128 CA CYS A 9 -3.382 -3.182 4.232 1.00 0.00 C ATOM 129 C CYS A 9 -3.433 -4.672 3.917 1.00 0.00 C ATOM 130 O CYS A 9 -2.573 -5.445 4.365 1.00 0.00 O ATOM 131 CB CYS A 9 -3.114 -2.386 2.956 1.00 0.00 C ATOM 132 SG CYS A 9 -1.375 -2.511 2.409 1.00 0.00 S ATOM 0 H CYS A 9 -1.457 -3.397 4.988 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.343 -2.913 4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.768 -2.746 2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.364 -1.339 3.125 1.00 0.00 H new ATOM 137 N ILE A 10 -4.431 -5.068 3.159 1.00 0.00 N ATOM 138 CA ILE A 10 -4.571 -6.433 2.702 1.00 0.00 C ATOM 139 C ILE A 10 -3.822 -6.532 1.372 1.00 0.00 C ATOM 140 O ILE A 10 -4.120 -5.788 0.454 1.00 0.00 O ATOM 141 CB ILE A 10 -6.068 -6.807 2.483 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.871 -6.590 3.772 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.194 -8.255 2.018 1.00 0.00 C ATOM 144 CD1 ILE A 10 -8.363 -6.852 3.632 1.00 0.00 C ATOM 0 H ILE A 10 -5.174 -4.447 2.840 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.169 -7.119 3.447 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.474 -6.157 1.708 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.471 -7.241 4.549 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.724 -5.564 4.109 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.246 -8.499 1.870 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.656 -8.384 1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.770 -8.918 2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.855 -6.675 4.589 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.781 -6.183 2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.524 -7.886 3.327 1.00 0.00 H new ATOM 156 N PRO A 11 -2.854 -7.438 1.248 1.00 0.00 N ATOM 157 CA PRO A 11 -1.989 -7.505 0.065 1.00 0.00 C ATOM 158 C PRO A 11 -2.728 -7.844 -1.235 1.00 0.00 C ATOM 159 O PRO A 11 -2.409 -7.297 -2.298 1.00 0.00 O ATOM 160 CB PRO A 11 -0.974 -8.595 0.413 1.00 0.00 C ATOM 161 CG PRO A 11 -1.625 -9.413 1.472 1.00 0.00 C ATOM 162 CD PRO A 11 -2.511 -8.477 2.243 1.00 0.00 C ATOM 0 HA PRO A 11 -1.542 -6.532 -0.139 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.733 -9.201 -0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.039 -8.163 0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.205 -10.225 1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.880 -9.869 2.124 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.400 -8.983 2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.996 -8.054 3.105 1.00 0.00 H new ATOM 170 N ASP A 12 -3.708 -8.723 -1.160 1.00 0.00 N ATOM 171 CA ASP A 12 -4.422 -9.132 -2.367 1.00 0.00 C ATOM 172 C ASP A 12 -5.643 -8.262 -2.589 1.00 0.00 C ATOM 173 O ASP A 12 -6.235 -8.257 -3.672 1.00 0.00 O ATOM 174 CB ASP A 12 -4.838 -10.608 -2.307 1.00 0.00 C ATOM 175 CG ASP A 12 -3.681 -11.557 -2.104 1.00 0.00 C ATOM 176 OD1 ASP A 12 -3.597 -12.183 -1.023 1.00 0.00 O ATOM 177 OD2 ASP A 12 -2.817 -11.677 -2.998 1.00 0.00 O ATOM 0 H ASP A 12 -4.028 -9.164 -0.298 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.737 -9.006 -3.205 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.553 -10.742 -1.495 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.353 -10.869 -3.232 1.00 0.00 H new ATOM 182 N ASN A 13 -5.989 -7.498 -1.580 1.00 0.00 N ATOM 183 CA ASN A 13 -7.143 -6.608 -1.627 1.00 0.00 C ATOM 184 C ASN A 13 -6.664 -5.251 -1.199 1.00 0.00 C ATOM 185 O ASN A 13 -6.970 -4.779 -0.095 1.00 0.00 O ATOM 186 CB ASN A 13 -8.288 -7.070 -0.685 1.00 0.00 C ATOM 187 CG ASN A 13 -8.779 -8.487 -0.931 1.00 0.00 C ATOM 188 OD1 ASN A 13 -8.744 -8.993 -2.041 1.00 0.00 O ATOM 189 ND2 ASN A 13 -9.249 -9.137 0.102 1.00 0.00 N ATOM 0 H ASN A 13 -5.481 -7.470 -0.696 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.551 -6.604 -2.638 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.945 -6.993 0.347 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -9.129 -6.385 -0.794 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.597 -10.089 -0.010 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.267 -8.692 1.020 1.00 0.00 H new ATOM 196 N ASP A 14 -5.855 -4.657 -2.032 1.00 0.00 N ATOM 197 CA ASP A 14 -5.194 -3.410 -1.703 1.00 0.00 C ATOM 198 C ASP A 14 -6.098 -2.219 -1.803 1.00 0.00 C ATOM 199 O ASP A 14 -6.860 -2.062 -2.768 1.00 0.00 O ATOM 200 CB ASP A 14 -3.935 -3.190 -2.555 1.00 0.00 C ATOM 201 CG ASP A 14 -4.189 -3.141 -4.038 1.00 0.00 C ATOM 202 OD1 ASP A 14 -4.337 -4.215 -4.640 1.00 0.00 O ATOM 203 OD2 ASP A 14 -4.194 -2.041 -4.640 1.00 0.00 O ATOM 0 H ASP A 14 -5.631 -5.018 -2.959 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.899 -3.505 -0.658 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.462 -2.257 -2.249 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.225 -3.991 -2.346 1.00 0.00 H new ATOM 208 N LYS A 15 -6.094 -1.435 -0.762 1.00 0.00 N ATOM 209 CA LYS A 15 -6.748 -0.165 -0.770 1.00 0.00 C ATOM 210 C LYS A 15 -5.722 0.909 -0.455 1.00 0.00 C ATOM 211 O LYS A 15 -5.491 1.249 0.707 1.00 0.00 O ATOM 212 CB LYS A 15 -7.926 -0.117 0.213 1.00 0.00 C ATOM 213 CG LYS A 15 -8.990 -1.176 -0.050 1.00 0.00 C ATOM 214 CD LYS A 15 -10.182 -1.040 0.883 1.00 0.00 C ATOM 215 CE LYS A 15 -10.958 0.248 0.625 1.00 0.00 C ATOM 216 NZ LYS A 15 -12.130 0.374 1.510 1.00 0.00 N ATOM 0 H LYS A 15 -5.633 -1.664 0.119 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.172 0.009 -1.759 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.546 -0.241 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.388 0.869 0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.329 -1.098 -1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.551 -2.167 0.068 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.845 -1.896 0.754 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.838 -1.056 1.917 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.299 1.104 0.772 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.285 0.272 -0.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.629 1.263 1.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.772 -0.429 1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.817 0.377 2.502 1.00 0.00 H new ATOM 230 N CYS A 16 -5.068 1.372 -1.485 1.00 0.00 N ATOM 231 CA CYS A 16 -4.072 2.411 -1.408 1.00 0.00 C ATOM 232 C CYS A 16 -4.179 3.112 -2.753 1.00 0.00 C ATOM 233 O CYS A 16 -4.672 2.486 -3.716 1.00 0.00 O ATOM 234 CB CYS A 16 -2.643 1.805 -1.264 1.00 0.00 C ATOM 235 SG CYS A 16 -2.451 0.391 -0.089 1.00 0.00 S ATOM 0 H CYS A 16 -5.217 1.026 -2.433 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.229 3.067 -0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.313 1.475 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.967 2.601 -0.951 1.00 0.00 H new ATOM 240 N CYS A 17 -3.789 4.364 -2.857 1.00 0.00 N ATOM 241 CA CYS A 17 -3.889 5.073 -4.148 1.00 0.00 C ATOM 242 C CYS A 17 -2.839 4.584 -5.157 1.00 0.00 C ATOM 243 O CYS A 17 -1.763 5.169 -5.297 1.00 0.00 O ATOM 244 CB CYS A 17 -3.763 6.573 -3.971 1.00 0.00 C ATOM 245 SG CYS A 17 -4.868 7.265 -2.721 1.00 0.00 S ATOM 0 H CYS A 17 -3.405 4.917 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.879 4.846 -4.545 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.734 6.811 -3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.963 7.059 -4.926 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.620 6.715 -1.570 1.00 0.00 H new ATOM 250 N ARG A 18 -3.134 3.495 -5.820 1.00 0.00 N ATOM 251 CA ARG A 18 -2.239 2.926 -6.799 1.00 0.00 C ATOM 252 C ARG A 18 -2.303 3.740 -8.093 1.00 0.00 C ATOM 253 O ARG A 18 -3.349 4.317 -8.407 1.00 0.00 O ATOM 254 CB ARG A 18 -2.564 1.435 -7.028 1.00 0.00 C ATOM 255 CG ARG A 18 -3.965 1.152 -7.547 1.00 0.00 C ATOM 256 CD ARG A 18 -4.246 -0.341 -7.572 1.00 0.00 C ATOM 257 NE ARG A 18 -3.317 -1.087 -8.431 1.00 0.00 N ATOM 258 CZ ARG A 18 -2.889 -2.338 -8.187 1.00 0.00 C ATOM 259 NH1 ARG A 18 -3.180 -2.934 -7.036 1.00 0.00 N ATOM 260 NH2 ARG A 18 -2.127 -2.971 -9.079 1.00 0.00 N ATOM 0 H ARG A 18 -4.003 2.976 -5.697 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.215 2.973 -6.428 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.842 1.026 -7.735 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.427 0.901 -6.088 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.699 1.653 -6.915 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.075 1.563 -8.551 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.187 -0.733 -6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.266 -0.507 -7.919 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.972 -0.623 -9.272 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.731 -2.442 -6.332 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.853 -3.883 -6.856 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.867 -2.506 -9.949 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.804 -3.920 -8.891 1.00 0.00 H new ATOM 274 N PRO A 19 -1.204 3.817 -8.854 1.00 0.00 N ATOM 275 CA PRO A 19 0.042 3.115 -8.573 1.00 0.00 C ATOM 276 C PRO A 19 1.065 3.987 -7.835 1.00 0.00 C ATOM 277 O PRO A 19 2.250 3.719 -7.874 1.00 0.00 O ATOM 278 CB PRO A 19 0.538 2.805 -9.984 1.00 0.00 C ATOM 279 CG PRO A 19 0.069 3.961 -10.824 1.00 0.00 C ATOM 280 CD PRO A 19 -1.077 4.617 -10.084 1.00 0.00 C ATOM 0 HA PRO A 19 -0.098 2.250 -7.925 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.624 2.714 -10.009 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.130 1.862 -10.347 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.879 4.672 -10.986 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.254 3.616 -11.806 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.863 5.662 -9.861 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.995 4.598 -10.671 1.00 0.00 H new ATOM 288 N ASN A 20 0.598 5.014 -7.168 1.00 0.00 N ATOM 289 CA ASN A 20 1.488 5.908 -6.431 1.00 0.00 C ATOM 290 C ASN A 20 1.804 5.301 -5.081 1.00 0.00 C ATOM 291 O ASN A 20 2.932 5.398 -4.568 1.00 0.00 O ATOM 292 CB ASN A 20 0.836 7.283 -6.235 1.00 0.00 C ATOM 293 CG ASN A 20 0.428 7.937 -7.538 1.00 0.00 C ATOM 294 OD1 ASN A 20 -0.693 7.754 -8.012 1.00 0.00 O ATOM 295 ND2 ASN A 20 1.312 8.689 -8.125 1.00 0.00 N ATOM 0 H ASN A 20 -0.390 5.260 -7.114 1.00 0.00 H new ATOM 0 HA ASN A 20 2.406 6.038 -7.004 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.042 7.175 -5.599 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.532 7.937 -5.709 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.085 9.149 -9.007 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.232 8.819 -7.704 1.00 0.00 H new ATOM 302 N LEU A 21 0.802 4.685 -4.520 1.00 0.00 N ATOM 303 CA LEU A 21 0.875 4.018 -3.256 1.00 0.00 C ATOM 304 C LEU A 21 0.309 2.634 -3.457 1.00 0.00 C ATOM 305 O LEU A 21 -0.850 2.486 -3.846 1.00 0.00 O ATOM 306 CB LEU A 21 0.014 4.772 -2.240 1.00 0.00 C ATOM 307 CG LEU A 21 0.325 6.263 -2.099 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.783 6.977 -1.371 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.623 6.444 -1.361 1.00 0.00 C ATOM 0 H LEU A 21 -0.122 4.633 -4.949 1.00 0.00 H new ATOM 0 HA LEU A 21 1.901 3.975 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.033 4.661 -2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.133 4.299 -1.265 1.00 0.00 H new ATOM 0 HG LEU A 21 0.411 6.693 -3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.538 8.035 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.714 6.865 -1.926 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.900 6.548 -0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.841 7.508 -1.263 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.544 5.997 -0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.427 5.959 -1.914 1.00 0.00 H new ATOM 321 N VAL A 22 1.091 1.637 -3.223 1.00 0.00 N ATOM 322 CA VAL A 22 0.638 0.276 -3.440 1.00 0.00 C ATOM 323 C VAL A 22 0.804 -0.532 -2.186 1.00 0.00 C ATOM 324 O VAL A 22 1.684 -0.251 -1.365 1.00 0.00 O ATOM 325 CB VAL A 22 1.356 -0.440 -4.632 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.112 0.290 -5.946 1.00 0.00 C ATOM 327 CG2 VAL A 22 2.851 -0.605 -4.374 1.00 0.00 C ATOM 0 H VAL A 22 2.048 1.722 -2.882 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.417 0.345 -3.707 1.00 0.00 H new ATOM 0 HB VAL A 22 0.922 -1.437 -4.714 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.624 -0.233 -6.753 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.042 0.318 -6.153 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.495 1.308 -5.873 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.314 -1.106 -5.224 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.307 0.376 -4.238 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.001 -1.203 -3.475 1.00 0.00 H new ATOM 337 N CYS A 23 -0.030 -1.511 -2.021 1.00 0.00 N ATOM 338 CA CYS A 23 0.051 -2.348 -0.882 1.00 0.00 C ATOM 339 C CYS A 23 1.050 -3.429 -1.174 1.00 0.00 C ATOM 340 O CYS A 23 0.795 -4.336 -1.985 1.00 0.00 O ATOM 341 CB CYS A 23 -1.308 -2.941 -0.560 1.00 0.00 C ATOM 342 SG CYS A 23 -1.374 -3.917 0.958 1.00 0.00 S ATOM 0 H CYS A 23 -0.779 -1.745 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 23 0.368 -1.773 -0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.033 -2.130 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.620 -3.571 -1.393 1.00 0.00 H new ATOM 347 N SER A 24 2.204 -3.289 -0.605 1.00 0.00 N ATOM 348 CA SER A 24 3.246 -4.240 -0.765 1.00 0.00 C ATOM 349 C SER A 24 2.864 -5.502 -0.037 1.00 0.00 C ATOM 350 O SER A 24 2.428 -5.443 1.104 1.00 0.00 O ATOM 351 CB SER A 24 4.528 -3.663 -0.181 1.00 0.00 C ATOM 352 OG SER A 24 5.620 -4.572 -0.248 1.00 0.00 O ATOM 0 H SER A 24 2.448 -2.498 -0.009 1.00 0.00 H new ATOM 0 HA SER A 24 3.403 -4.467 -1.820 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.787 -2.750 -0.717 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.356 -3.385 0.859 1.00 0.00 H new ATOM 0 HG SER A 24 6.172 -4.363 -1.031 1.00 0.00 H new ATOM 358 N ARG A 25 3.009 -6.627 -0.683 1.00 0.00 N ATOM 359 CA ARG A 25 2.727 -7.875 -0.033 1.00 0.00 C ATOM 360 C ARG A 25 3.901 -8.248 0.844 1.00 0.00 C ATOM 361 O ARG A 25 3.758 -8.996 1.793 1.00 0.00 O ATOM 362 CB ARG A 25 2.397 -8.998 -1.029 1.00 0.00 C ATOM 363 CG ARG A 25 3.523 -9.401 -1.958 1.00 0.00 C ATOM 364 CD ARG A 25 3.097 -10.535 -2.865 1.00 0.00 C ATOM 365 NE ARG A 25 4.220 -11.089 -3.624 1.00 0.00 N ATOM 366 CZ ARG A 25 4.121 -11.714 -4.813 1.00 0.00 C ATOM 367 NH1 ARG A 25 2.951 -11.761 -5.459 1.00 0.00 N ATOM 368 NH2 ARG A 25 5.201 -12.271 -5.360 1.00 0.00 N ATOM 0 H ARG A 25 3.319 -6.704 -1.652 1.00 0.00 H new ATOM 0 HA ARG A 25 1.835 -7.748 0.580 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.082 -9.877 -0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.546 -8.684 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.828 -8.544 -2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.391 -9.705 -1.373 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.640 -11.324 -2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.334 -10.178 -3.557 1.00 0.00 H new ATOM 0 HE ARG A 25 5.152 -10.994 -3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.126 -11.322 -5.052 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.884 -12.236 -6.359 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.099 -12.223 -4.878 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.130 -12.745 -6.260 1.00 0.00 H new ATOM 382 N LEU A 26 5.047 -7.682 0.522 1.00 0.00 N ATOM 383 CA LEU A 26 6.260 -7.902 1.266 1.00 0.00 C ATOM 384 C LEU A 26 6.245 -7.066 2.531 1.00 0.00 C ATOM 385 O LEU A 26 6.328 -7.585 3.632 1.00 0.00 O ATOM 386 CB LEU A 26 7.467 -7.512 0.409 1.00 0.00 C ATOM 387 CG LEU A 26 8.838 -7.621 1.074 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.209 -9.073 1.351 1.00 0.00 C ATOM 389 CD2 LEU A 26 9.892 -6.931 0.228 1.00 0.00 C ATOM 0 H LEU A 26 5.158 -7.051 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 26 6.330 -8.957 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.469 -8.139 -0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.330 -6.483 0.075 1.00 0.00 H new ATOM 0 HG LEU A 26 8.790 -7.114 2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.190 -9.114 1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.467 -9.518 2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.235 -9.627 0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.863 -7.017 0.715 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.936 -7.402 -0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.635 -5.878 0.115 1.00 0.00 H new ATOM 401 N HIS A 27 6.112 -5.767 2.362 1.00 0.00 N ATOM 402 CA HIS A 27 6.143 -4.849 3.497 1.00 0.00 C ATOM 403 C HIS A 27 4.839 -4.910 4.283 1.00 0.00 C ATOM 404 O HIS A 27 4.799 -4.580 5.474 1.00 0.00 O ATOM 405 CB HIS A 27 6.409 -3.410 3.039 1.00 0.00 C ATOM 406 CG HIS A 27 7.745 -3.160 2.381 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.835 -2.639 3.036 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.125 -3.298 1.085 1.00 0.00 C ATOM 409 CE1 HIS A 27 9.816 -2.463 2.156 1.00 0.00 C ATOM 410 NE2 HIS A 27 9.442 -2.849 0.940 1.00 0.00 N ATOM 0 H HIS A 27 5.982 -5.318 1.456 1.00 0.00 H new ATOM 0 HA HIS A 27 6.960 -5.162 4.147 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.623 -3.121 2.341 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.324 -2.753 3.905 1.00 0.00 H new ATOM 0 HD1 HIS A 27 8.883 -2.423 4.032 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.508 -3.692 0.291 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.788 -2.060 2.397 1.00 0.00 H new ATOM 418 N ARG A 28 3.783 -5.342 3.602 1.00 0.00 N ATOM 419 CA ARG A 28 2.440 -5.483 4.162 1.00 0.00 C ATOM 420 C ARG A 28 1.773 -4.127 4.460 1.00 0.00 C ATOM 421 O ARG A 28 0.813 -4.043 5.253 1.00 0.00 O ATOM 422 CB ARG A 28 2.406 -6.414 5.392 1.00 0.00 C ATOM 423 CG ARG A 28 2.592 -7.907 5.107 1.00 0.00 C ATOM 424 CD ARG A 28 1.524 -8.427 4.151 1.00 0.00 C ATOM 425 NE ARG A 28 1.198 -9.847 4.377 1.00 0.00 N ATOM 426 CZ ARG A 28 1.040 -10.784 3.432 1.00 0.00 C ATOM 427 NH1 ARG A 28 1.609 -10.648 2.246 1.00 0.00 N ATOM 428 NH2 ARG A 28 0.419 -11.911 3.733 1.00 0.00 N ATOM 0 H ARG A 28 3.837 -5.611 2.620 1.00 0.00 H new ATOM 0 HA ARG A 28 1.846 -5.962 3.383 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.185 -6.097 6.085 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.452 -6.277 5.901 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.580 -8.077 4.679 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.549 -8.466 6.042 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.620 -7.829 4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.867 -8.296 3.125 1.00 0.00 H new ATOM 0 HE ARG A 28 1.082 -10.145 5.346 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.175 -9.824 2.043 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.482 -11.367 1.534 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.065 -12.062 4.678 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.294 -12.630 3.021 1.00 0.00 H new ATOM 442 N TRP A 29 2.236 -3.084 3.788 1.00 0.00 N ATOM 443 CA TRP A 29 1.687 -1.751 3.970 1.00 0.00 C ATOM 444 C TRP A 29 1.614 -0.990 2.646 1.00 0.00 C ATOM 445 O TRP A 29 2.231 -1.407 1.635 1.00 0.00 O ATOM 446 CB TRP A 29 2.478 -0.934 5.030 1.00 0.00 C ATOM 447 CG TRP A 29 3.950 -0.679 4.740 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.491 -0.007 3.675 1.00 0.00 C ATOM 449 CD2 TRP A 29 5.059 -1.034 5.577 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.862 0.030 3.783 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.231 -0.581 4.942 1.00 0.00 C ATOM 452 CE3 TRP A 29 5.177 -1.704 6.793 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.494 -0.774 5.486 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.436 -1.890 7.328 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.576 -1.427 6.674 1.00 0.00 C ATOM 0 H TRP A 29 2.995 -3.137 3.108 1.00 0.00 H new ATOM 0 HA TRP A 29 0.671 -1.879 4.345 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.984 0.030 5.154 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.405 -1.455 5.985 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.923 0.430 2.867 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.499 0.448 3.104 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.301 -2.071 7.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.380 -0.417 4.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.539 -2.404 8.272 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.545 -1.591 7.121 1.00 0.00 H new ATOM 466 N CYS A 30 0.851 0.097 2.643 1.00 0.00 N ATOM 467 CA CYS A 30 0.756 0.985 1.499 1.00 0.00 C ATOM 468 C CYS A 30 2.041 1.787 1.402 1.00 0.00 C ATOM 469 O CYS A 30 2.244 2.759 2.149 1.00 0.00 O ATOM 470 CB CYS A 30 -0.429 1.955 1.636 1.00 0.00 C ATOM 471 SG CYS A 30 -2.091 1.198 1.752 1.00 0.00 S ATOM 0 H CYS A 30 0.281 0.385 3.438 1.00 0.00 H new ATOM 0 HA CYS A 30 0.601 0.383 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.269 2.566 2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.420 2.629 0.779 1.00 0.00 H new ATOM 476 N LYS A 31 2.906 1.369 0.525 1.00 0.00 N ATOM 477 CA LYS A 31 4.192 1.988 0.379 1.00 0.00 C ATOM 478 C LYS A 31 4.199 2.944 -0.800 1.00 0.00 C ATOM 479 O LYS A 31 3.323 2.878 -1.678 1.00 0.00 O ATOM 480 CB LYS A 31 5.287 0.926 0.209 1.00 0.00 C ATOM 481 CG LYS A 31 5.150 0.071 -1.036 1.00 0.00 C ATOM 482 CD LYS A 31 6.290 -0.928 -1.166 1.00 0.00 C ATOM 483 CE LYS A 31 7.647 -0.265 -1.341 1.00 0.00 C ATOM 484 NZ LYS A 31 8.717 -1.274 -1.504 1.00 0.00 N ATOM 0 H LYS A 31 2.740 0.588 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 31 4.398 2.557 1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.257 1.423 0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.282 0.275 1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.200 -0.463 -1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.128 0.713 -1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.313 -1.561 -0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.098 -1.580 -2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.625 0.390 -2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.863 0.362 -0.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.521 -0.849 -2.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.031 -1.601 -0.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.353 -2.081 -2.049 1.00 0.00 H new ATOM 498 N TYR A 32 5.192 3.787 -0.822 1.00 0.00 N ATOM 499 CA TYR A 32 5.364 4.791 -1.842 1.00 0.00 C ATOM 500 C TYR A 32 6.211 4.217 -2.936 1.00 0.00 C ATOM 501 O TYR A 32 7.332 3.772 -2.685 1.00 0.00 O ATOM 502 CB TYR A 32 6.057 6.025 -1.250 1.00 0.00 C ATOM 503 CG TYR A 32 5.267 6.717 -0.168 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.564 7.868 -0.442 1.00 0.00 C ATOM 505 CD2 TYR A 32 5.213 6.210 1.125 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.830 8.504 0.534 1.00 0.00 C ATOM 507 CE2 TYR A 32 4.482 6.836 2.104 1.00 0.00 C ATOM 508 CZ TYR A 32 3.793 7.981 1.805 1.00 0.00 C ATOM 509 OH TYR A 32 3.068 8.606 2.782 1.00 0.00 O ATOM 0 H TYR A 32 5.926 3.798 -0.114 1.00 0.00 H new ATOM 0 HA TYR A 32 4.392 5.089 -2.235 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.023 5.726 -0.844 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.255 6.737 -2.052 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.588 8.280 -1.440 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.756 5.307 1.364 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.287 9.408 0.303 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.451 6.428 3.104 1.00 0.00 H new ATOM 0 HH TYR A 32 2.304 9.068 2.378 1.00 0.00 H new ATOM 519 N VAL A 33 5.696 4.193 -4.128 1.00 0.00 N ATOM 520 CA VAL A 33 6.434 3.622 -5.232 1.00 0.00 C ATOM 521 C VAL A 33 6.682 4.606 -6.355 1.00 0.00 C ATOM 522 O VAL A 33 5.811 4.895 -7.179 1.00 0.00 O ATOM 523 CB VAL A 33 5.845 2.282 -5.763 1.00 0.00 C ATOM 524 CG1 VAL A 33 6.125 1.154 -4.788 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.351 2.399 -5.981 1.00 0.00 C ATOM 0 H VAL A 33 4.774 4.558 -4.368 1.00 0.00 H new ATOM 0 HA VAL A 33 7.406 3.375 -4.804 1.00 0.00 H new ATOM 0 HB VAL A 33 6.326 2.062 -6.716 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.706 0.225 -5.176 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.202 1.041 -4.662 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.669 1.384 -3.825 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.962 1.451 -6.352 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.864 2.647 -5.038 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.150 3.184 -6.710 1.00 0.00 H new