USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 255 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 SER OG : rot 140:sc= 0.416 USER MOD Set 1.2: A 27 HIS : no HD1:sc= 0 X(o=0.42,f=0.41) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.0059) USER MOD Single : A 15 LYS NZ :NH3+ -153:sc= -2.01! (180deg=-3.63!) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 150:sc= -0.48 (180deg=-2.03!) USER MOD Single : A 32 TYR OH : rot 30:sc= 0.0251 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.263 6.774 0.700 1.00 0.00 N ATOM 26 CA LEU A 3 -4.628 5.984 1.726 1.00 0.00 C ATOM 27 C LEU A 3 -3.226 5.643 1.280 1.00 0.00 C ATOM 28 O LEU A 3 -3.008 5.237 0.115 1.00 0.00 O ATOM 29 CB LEU A 3 -5.406 4.699 1.988 1.00 0.00 C ATOM 30 CG LEU A 3 -6.872 4.867 2.381 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.519 3.517 2.587 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.009 5.719 3.631 1.00 0.00 C ATOM 0 HA LEU A 3 -4.603 6.561 2.651 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.360 4.082 1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.900 4.147 2.780 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.384 5.380 1.567 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.564 3.653 2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.463 2.942 1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.998 2.981 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.063 5.822 3.887 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.480 5.242 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.582 6.705 3.448 1.00 0.00 H new ATOM 44 N GLY A 4 -2.299 5.830 2.166 1.00 0.00 N ATOM 45 CA GLY A 4 -0.926 5.571 1.891 1.00 0.00 C ATOM 46 C GLY A 4 -0.116 5.676 3.138 1.00 0.00 C ATOM 47 O GLY A 4 -0.442 5.031 4.119 1.00 0.00 O ATOM 0 H GLY A 4 -2.479 6.171 3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.816 4.575 1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.557 6.280 1.150 1.00 0.00 H new ATOM 51 N ALA A 5 0.955 6.469 3.085 1.00 0.00 N ATOM 52 CA ALA A 5 1.816 6.789 4.243 1.00 0.00 C ATOM 53 C ALA A 5 2.321 5.563 5.014 1.00 0.00 C ATOM 54 O ALA A 5 2.635 5.663 6.213 1.00 0.00 O ATOM 55 CB ALA A 5 1.114 7.756 5.180 1.00 0.00 C ATOM 0 H ALA A 5 1.261 6.920 2.223 1.00 0.00 H new ATOM 0 HA ALA A 5 2.706 7.260 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.764 7.979 6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.884 8.678 4.646 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.189 7.306 5.542 1.00 0.00 H new ATOM 61 N PHE A 6 2.460 4.441 4.310 1.00 0.00 N ATOM 62 CA PHE A 6 2.940 3.174 4.875 1.00 0.00 C ATOM 63 C PHE A 6 1.956 2.604 5.895 1.00 0.00 C ATOM 64 O PHE A 6 2.350 1.867 6.797 1.00 0.00 O ATOM 65 CB PHE A 6 4.347 3.320 5.492 1.00 0.00 C ATOM 66 CG PHE A 6 5.398 3.788 4.525 1.00 0.00 C ATOM 67 CD1 PHE A 6 6.067 2.886 3.724 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.719 5.136 4.426 1.00 0.00 C ATOM 69 CE1 PHE A 6 7.037 3.311 2.842 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.685 5.568 3.546 1.00 0.00 C ATOM 71 CZ PHE A 6 7.348 4.655 2.751 1.00 0.00 C ATOM 0 H PHE A 6 2.240 4.382 3.316 1.00 0.00 H new ATOM 0 HA PHE A 6 3.012 2.467 4.049 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.296 4.023 6.324 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.652 2.359 5.905 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.828 1.835 3.789 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.204 5.854 5.047 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.554 2.594 2.222 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.924 6.619 3.478 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.107 4.990 2.060 1.00 0.00 H new ATOM 81 N ARG A 7 0.676 2.916 5.727 1.00 0.00 N ATOM 82 CA ARG A 7 -0.354 2.370 6.611 1.00 0.00 C ATOM 83 C ARG A 7 -0.707 0.985 6.096 1.00 0.00 C ATOM 84 O ARG A 7 -0.500 0.710 4.916 1.00 0.00 O ATOM 85 CB ARG A 7 -1.606 3.274 6.646 1.00 0.00 C ATOM 86 CG ARG A 7 -1.335 4.720 7.082 1.00 0.00 C ATOM 87 CD ARG A 7 -0.893 4.841 8.540 1.00 0.00 C ATOM 88 NE ARG A 7 -1.986 4.568 9.500 1.00 0.00 N ATOM 89 CZ ARG A 7 -2.007 4.990 10.784 1.00 0.00 C ATOM 90 NH1 ARG A 7 -0.941 5.599 11.312 1.00 0.00 N ATOM 91 NH2 ARG A 7 -3.084 4.777 11.537 1.00 0.00 N ATOM 0 H ARG A 7 0.327 3.536 4.997 1.00 0.00 H new ATOM 0 HA ARG A 7 0.022 2.318 7.633 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.058 3.286 5.654 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.337 2.834 7.324 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.565 5.147 6.440 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.238 5.312 6.933 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.073 4.147 8.724 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.506 5.845 8.714 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.781 4.022 9.169 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.106 5.747 10.746 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.963 5.915 12.281 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.893 4.295 11.145 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.100 5.095 12.506 1.00 0.00 H new ATOM 105 N LYS A 8 -1.213 0.134 6.959 1.00 0.00 N ATOM 106 CA LYS A 8 -1.498 -1.273 6.628 1.00 0.00 C ATOM 107 C LYS A 8 -2.441 -1.476 5.420 1.00 0.00 C ATOM 108 O LYS A 8 -3.298 -0.623 5.115 1.00 0.00 O ATOM 109 CB LYS A 8 -2.054 -2.008 7.851 1.00 0.00 C ATOM 110 CG LYS A 8 -3.335 -1.431 8.424 1.00 0.00 C ATOM 111 CD LYS A 8 -3.815 -2.271 9.587 1.00 0.00 C ATOM 112 CE LYS A 8 -5.102 -1.734 10.184 1.00 0.00 C ATOM 113 NZ LYS A 8 -5.597 -2.604 11.263 1.00 0.00 N ATOM 0 H LYS A 8 -1.445 0.385 7.920 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.539 -1.696 6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.233 -3.048 7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.293 -2.008 8.632 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.165 -0.406 8.753 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.103 -1.395 7.651 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.971 -3.297 9.253 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.043 -2.300 10.356 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.933 -0.730 10.573 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.860 -1.651 9.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.478 -2.210 11.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.780 -3.555 10.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.883 -2.663 12.017 1.00 0.00 H new ATOM 127 N CYS A 9 -2.260 -2.597 4.741 1.00 0.00 N ATOM 128 CA CYS A 9 -3.113 -3.003 3.638 1.00 0.00 C ATOM 129 C CYS A 9 -3.134 -4.522 3.534 1.00 0.00 C ATOM 130 O CYS A 9 -2.301 -5.207 4.151 1.00 0.00 O ATOM 131 CB CYS A 9 -2.633 -2.401 2.305 1.00 0.00 C ATOM 132 SG CYS A 9 -0.899 -2.796 1.882 1.00 0.00 S ATOM 0 H CYS A 9 -1.509 -3.257 4.943 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.118 -2.632 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.280 -2.759 1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.747 -1.318 2.347 1.00 0.00 H new ATOM 137 N ILE A 10 -4.096 -5.046 2.804 1.00 0.00 N ATOM 138 CA ILE A 10 -4.163 -6.461 2.519 1.00 0.00 C ATOM 139 C ILE A 10 -3.477 -6.689 1.172 1.00 0.00 C ATOM 140 O ILE A 10 -3.923 -6.179 0.166 1.00 0.00 O ATOM 141 CB ILE A 10 -5.637 -6.959 2.498 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.248 -6.806 3.906 1.00 0.00 C ATOM 143 CG2 ILE A 10 -5.736 -8.406 2.002 1.00 0.00 C ATOM 144 CD1 ILE A 10 -7.692 -7.236 4.021 1.00 0.00 C ATOM 0 H ILE A 10 -4.853 -4.501 2.392 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.658 -7.031 3.298 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.204 -6.348 1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.653 -7.388 4.610 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.169 -5.762 4.209 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.780 -8.720 2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.336 -8.472 0.990 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.162 -9.057 2.662 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.034 -7.092 5.046 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.305 -6.638 3.347 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.780 -8.289 3.754 1.00 0.00 H new ATOM 156 N PRO A 11 -2.397 -7.475 1.144 1.00 0.00 N ATOM 157 CA PRO A 11 -1.510 -7.603 -0.034 1.00 0.00 C ATOM 158 C PRO A 11 -2.197 -7.995 -1.359 1.00 0.00 C ATOM 159 O PRO A 11 -1.809 -7.500 -2.433 1.00 0.00 O ATOM 160 CB PRO A 11 -0.494 -8.669 0.398 1.00 0.00 C ATOM 161 CG PRO A 11 -1.135 -9.371 1.541 1.00 0.00 C ATOM 162 CD PRO A 11 -1.939 -8.331 2.252 1.00 0.00 C ATOM 0 HA PRO A 11 -1.079 -6.632 -0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.276 -9.359 -0.417 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.452 -8.216 0.694 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.769 -10.187 1.194 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.387 -9.808 2.202 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.774 -8.767 2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.339 -7.776 2.973 1.00 0.00 H new ATOM 170 N ASP A 12 -3.199 -8.851 -1.295 1.00 0.00 N ATOM 171 CA ASP A 12 -3.866 -9.332 -2.512 1.00 0.00 C ATOM 172 C ASP A 12 -5.198 -8.618 -2.746 1.00 0.00 C ATOM 173 O ASP A 12 -5.897 -8.889 -3.731 1.00 0.00 O ATOM 174 CB ASP A 12 -4.111 -10.848 -2.442 1.00 0.00 C ATOM 175 CG ASP A 12 -5.168 -11.241 -1.427 1.00 0.00 C ATOM 176 OD1 ASP A 12 -6.346 -11.368 -1.799 1.00 0.00 O ATOM 177 OD2 ASP A 12 -4.836 -11.448 -0.240 1.00 0.00 O ATOM 0 H ASP A 12 -3.574 -9.231 -0.426 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.200 -9.110 -3.346 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.412 -11.206 -3.427 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.175 -11.349 -2.194 1.00 0.00 H new ATOM 182 N ASN A 13 -5.536 -7.710 -1.865 1.00 0.00 N ATOM 183 CA ASN A 13 -6.808 -7.001 -1.932 1.00 0.00 C ATOM 184 C ASN A 13 -6.665 -5.725 -1.127 1.00 0.00 C ATOM 185 O ASN A 13 -7.185 -5.589 -0.014 1.00 0.00 O ATOM 186 CB ASN A 13 -7.947 -7.902 -1.391 1.00 0.00 C ATOM 187 CG ASN A 13 -9.341 -7.320 -1.559 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.868 -6.658 -0.668 1.00 0.00 O ATOM 189 ND2 ASN A 13 -9.957 -7.579 -2.686 1.00 0.00 N ATOM 0 H ASN A 13 -4.945 -7.436 -1.080 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.066 -6.750 -2.961 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.905 -8.865 -1.900 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.771 -8.093 -0.332 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.902 -7.228 -2.843 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.492 -8.132 -3.406 1.00 0.00 H new ATOM 196 N ASP A 14 -5.869 -4.836 -1.661 1.00 0.00 N ATOM 197 CA ASP A 14 -5.469 -3.629 -0.954 1.00 0.00 C ATOM 198 C ASP A 14 -6.352 -2.467 -1.208 1.00 0.00 C ATOM 199 O ASP A 14 -7.081 -2.405 -2.205 1.00 0.00 O ATOM 200 CB ASP A 14 -4.042 -3.216 -1.296 1.00 0.00 C ATOM 201 CG ASP A 14 -3.837 -2.830 -2.754 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.576 -3.732 -3.570 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.896 -1.622 -3.107 1.00 0.00 O ATOM 0 H ASP A 14 -5.475 -4.920 -2.598 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.547 -3.899 0.099 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.758 -2.373 -0.665 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.369 -4.038 -1.051 1.00 0.00 H new ATOM 208 N LYS A 15 -6.317 -1.571 -0.272 1.00 0.00 N ATOM 209 CA LYS A 15 -6.926 -0.300 -0.389 1.00 0.00 C ATOM 210 C LYS A 15 -5.847 0.757 -0.207 1.00 0.00 C ATOM 211 O LYS A 15 -5.560 1.189 0.912 1.00 0.00 O ATOM 212 CB LYS A 15 -8.034 -0.117 0.642 1.00 0.00 C ATOM 213 CG LYS A 15 -9.175 -1.121 0.527 1.00 0.00 C ATOM 214 CD LYS A 15 -10.304 -0.851 1.528 1.00 0.00 C ATOM 215 CE LYS A 15 -11.194 0.351 1.151 1.00 0.00 C ATOM 216 NZ LYS A 15 -10.480 1.659 1.081 1.00 0.00 N ATOM 0 H LYS A 15 -5.846 -1.717 0.621 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.388 -0.206 -1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.601 -0.191 1.640 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.441 0.889 0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.578 -1.092 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.786 -2.127 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.927 -1.742 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.870 -0.676 2.513 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.657 0.153 0.184 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.000 0.431 1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.149 2.431 1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.714 1.675 1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.078 1.785 0.130 1.00 0.00 H new ATOM 230 N CYS A 16 -5.215 1.101 -1.283 1.00 0.00 N ATOM 231 CA CYS A 16 -4.176 2.094 -1.299 1.00 0.00 C ATOM 232 C CYS A 16 -4.415 2.945 -2.528 1.00 0.00 C ATOM 233 O CYS A 16 -4.933 2.432 -3.535 1.00 0.00 O ATOM 234 CB CYS A 16 -2.779 1.429 -1.387 1.00 0.00 C ATOM 235 SG CYS A 16 -2.399 0.169 -0.105 1.00 0.00 S ATOM 0 H CYS A 16 -5.407 0.693 -2.198 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.198 2.688 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.683 0.961 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.023 2.212 -1.333 1.00 0.00 H new ATOM 240 N CYS A 17 -4.085 4.211 -2.456 1.00 0.00 N ATOM 241 CA CYS A 17 -4.301 5.134 -3.561 1.00 0.00 C ATOM 242 C CYS A 17 -3.325 4.867 -4.711 1.00 0.00 C ATOM 243 O CYS A 17 -2.156 5.271 -4.675 1.00 0.00 O ATOM 244 CB CYS A 17 -4.184 6.567 -3.055 1.00 0.00 C ATOM 245 SG CYS A 17 -4.379 7.893 -4.311 1.00 0.00 S ATOM 0 H CYS A 17 -3.659 4.638 -1.633 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.305 4.980 -3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.934 6.718 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.209 6.684 -2.582 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.258 9.054 -3.739 1.00 0.00 H new ATOM 250 N ARG A 18 -3.812 4.187 -5.720 1.00 0.00 N ATOM 251 CA ARG A 18 -3.016 3.811 -6.869 1.00 0.00 C ATOM 252 C ARG A 18 -2.863 5.053 -7.768 1.00 0.00 C ATOM 253 O ARG A 18 -3.677 5.981 -7.679 1.00 0.00 O ATOM 254 CB ARG A 18 -3.724 2.676 -7.651 1.00 0.00 C ATOM 255 CG ARG A 18 -4.277 1.537 -6.780 1.00 0.00 C ATOM 256 CD ARG A 18 -3.208 0.814 -5.958 1.00 0.00 C ATOM 257 NE ARG A 18 -2.289 0.034 -6.779 1.00 0.00 N ATOM 258 CZ ARG A 18 -1.881 -1.211 -6.497 1.00 0.00 C ATOM 259 NH1 ARG A 18 -2.313 -1.849 -5.403 1.00 0.00 N ATOM 260 NH2 ARG A 18 -1.038 -1.824 -7.317 1.00 0.00 N ATOM 0 H ARG A 18 -4.782 3.875 -5.770 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.037 3.451 -6.552 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.545 3.107 -8.224 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.020 2.256 -8.369 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.030 1.942 -6.104 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.780 0.813 -7.421 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.641 1.547 -5.384 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.694 0.154 -5.240 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.931 0.468 -7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.964 -1.388 -4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.991 -2.796 -5.205 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.705 -1.348 -8.155 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.723 -2.772 -7.109 1.00 0.00 H new ATOM 274 N PRO A 19 -1.817 5.136 -8.599 1.00 0.00 N ATOM 275 CA PRO A 19 -0.776 4.130 -8.712 1.00 0.00 C ATOM 276 C PRO A 19 0.487 4.512 -7.936 1.00 0.00 C ATOM 277 O PRO A 19 1.550 3.940 -8.154 1.00 0.00 O ATOM 278 CB PRO A 19 -0.497 4.165 -10.207 1.00 0.00 C ATOM 279 CG PRO A 19 -0.641 5.612 -10.578 1.00 0.00 C ATOM 280 CD PRO A 19 -1.596 6.225 -9.575 1.00 0.00 C ATOM 0 HA PRO A 19 -1.069 3.159 -8.312 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.502 3.794 -10.434 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.201 3.541 -10.758 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.325 6.116 -10.551 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.026 5.715 -11.592 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.168 7.108 -9.101 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.528 6.537 -10.047 1.00 0.00 H new ATOM 288 N ASN A 20 0.370 5.495 -7.056 1.00 0.00 N ATOM 289 CA ASN A 20 1.519 5.943 -6.270 1.00 0.00 C ATOM 290 C ASN A 20 1.687 5.105 -5.037 1.00 0.00 C ATOM 291 O ASN A 20 2.803 4.882 -4.572 1.00 0.00 O ATOM 292 CB ASN A 20 1.434 7.430 -5.888 1.00 0.00 C ATOM 293 CG ASN A 20 1.532 8.360 -7.078 1.00 0.00 C ATOM 294 OD1 ASN A 20 2.626 8.735 -7.497 1.00 0.00 O ATOM 295 ND2 ASN A 20 0.406 8.774 -7.610 1.00 0.00 N ATOM 0 H ASN A 20 -0.498 5.996 -6.866 1.00 0.00 H new ATOM 0 HA ASN A 20 2.393 5.820 -6.909 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.492 7.612 -5.370 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.234 7.664 -5.186 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.422 9.426 -8.394 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.485 8.444 -7.239 1.00 0.00 H new ATOM 302 N LEU A 21 0.583 4.640 -4.505 1.00 0.00 N ATOM 303 CA LEU A 21 0.600 3.797 -3.348 1.00 0.00 C ATOM 304 C LEU A 21 0.238 2.403 -3.750 1.00 0.00 C ATOM 305 O LEU A 21 -0.850 2.157 -4.279 1.00 0.00 O ATOM 306 CB LEU A 21 -0.374 4.277 -2.248 1.00 0.00 C ATOM 307 CG LEU A 21 -0.028 5.534 -1.463 1.00 0.00 C ATOM 308 CD1 LEU A 21 1.260 5.325 -0.713 1.00 0.00 C ATOM 309 CD2 LEU A 21 0.012 6.795 -2.324 1.00 0.00 C ATOM 0 H LEU A 21 -0.350 4.839 -4.867 1.00 0.00 H new ATOM 0 HA LEU A 21 1.607 3.834 -2.932 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.347 4.436 -2.714 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.492 3.463 -1.533 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.833 5.705 -0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.505 6.227 -0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.148 4.488 -0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.061 5.108 -1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.264 7.653 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.764 6.679 -3.104 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.964 6.954 -2.782 1.00 0.00 H new ATOM 321 N VAL A 22 1.138 1.509 -3.513 1.00 0.00 N ATOM 322 CA VAL A 22 0.943 0.118 -3.804 1.00 0.00 C ATOM 323 C VAL A 22 1.066 -0.659 -2.517 1.00 0.00 C ATOM 324 O VAL A 22 1.679 -0.184 -1.560 1.00 0.00 O ATOM 325 CB VAL A 22 1.954 -0.423 -4.867 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.743 0.265 -6.203 1.00 0.00 C ATOM 327 CG2 VAL A 22 3.398 -0.242 -4.407 1.00 0.00 C ATOM 0 H VAL A 22 2.048 1.722 -3.104 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.050 -0.007 -4.236 1.00 0.00 H new ATOM 0 HB VAL A 22 1.767 -1.490 -4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.456 -0.125 -6.930 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.728 0.076 -6.553 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.893 1.338 -6.087 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.074 -0.629 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.599 0.817 -4.247 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.554 -0.785 -3.475 1.00 0.00 H new ATOM 337 N CYS A 23 0.501 -1.813 -2.465 1.00 0.00 N ATOM 338 CA CYS A 23 0.543 -2.582 -1.261 1.00 0.00 C ATOM 339 C CYS A 23 1.732 -3.506 -1.309 1.00 0.00 C ATOM 340 O CYS A 23 1.909 -4.247 -2.283 1.00 0.00 O ATOM 341 CB CYS A 23 -0.750 -3.373 -1.104 1.00 0.00 C ATOM 342 SG CYS A 23 -0.952 -4.261 0.479 1.00 0.00 S ATOM 0 H CYS A 23 0.002 -2.250 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 23 0.642 -1.919 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.589 -2.688 -1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.811 -4.098 -1.916 1.00 0.00 H new ATOM 347 N SER A 24 2.583 -3.409 -0.323 1.00 0.00 N ATOM 348 CA SER A 24 3.702 -4.295 -0.203 1.00 0.00 C ATOM 349 C SER A 24 3.173 -5.692 0.119 1.00 0.00 C ATOM 350 O SER A 24 2.330 -5.840 0.996 1.00 0.00 O ATOM 351 CB SER A 24 4.632 -3.798 0.918 1.00 0.00 C ATOM 352 OG SER A 24 5.742 -4.663 1.111 1.00 0.00 O ATOM 0 H SER A 24 2.517 -2.712 0.419 1.00 0.00 H new ATOM 0 HA SER A 24 4.271 -4.325 -1.133 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.990 -2.797 0.675 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.069 -3.718 1.848 1.00 0.00 H new ATOM 0 HG SER A 24 6.548 -4.130 1.274 1.00 0.00 H new ATOM 358 N ARG A 25 3.629 -6.710 -0.589 1.00 0.00 N ATOM 359 CA ARG A 25 3.146 -8.041 -0.290 1.00 0.00 C ATOM 360 C ARG A 25 3.816 -8.590 0.945 1.00 0.00 C ATOM 361 O ARG A 25 3.201 -9.308 1.730 1.00 0.00 O ATOM 362 CB ARG A 25 3.279 -9.034 -1.450 1.00 0.00 C ATOM 363 CG ARG A 25 4.685 -9.245 -1.975 1.00 0.00 C ATOM 364 CD ARG A 25 4.783 -10.555 -2.733 1.00 0.00 C ATOM 365 NE ARG A 25 3.780 -10.681 -3.802 1.00 0.00 N ATOM 366 CZ ARG A 25 2.961 -11.735 -3.958 1.00 0.00 C ATOM 367 NH1 ARG A 25 2.943 -12.711 -3.058 1.00 0.00 N ATOM 368 NH2 ARG A 25 2.150 -11.797 -5.003 1.00 0.00 N ATOM 0 H ARG A 25 4.308 -6.645 -1.347 1.00 0.00 H new ATOM 0 HA ARG A 25 2.077 -7.927 -0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.883 -9.997 -1.127 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.651 -8.690 -2.272 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.962 -8.419 -2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.392 -9.245 -1.145 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.779 -10.643 -3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.665 -11.382 -2.033 1.00 0.00 H new ATOM 0 HE ARG A 25 3.701 -9.915 -4.471 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.553 -12.664 -2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.319 -13.508 -3.183 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.146 -11.044 -5.691 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.529 -12.598 -5.120 1.00 0.00 H new ATOM 382 N LEU A 26 5.064 -8.225 1.130 1.00 0.00 N ATOM 383 CA LEU A 26 5.833 -8.710 2.247 1.00 0.00 C ATOM 384 C LEU A 26 5.541 -7.902 3.493 1.00 0.00 C ATOM 385 O LEU A 26 5.306 -8.463 4.564 1.00 0.00 O ATOM 386 CB LEU A 26 7.336 -8.668 1.938 1.00 0.00 C ATOM 387 CG LEU A 26 7.818 -9.519 0.753 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.307 -9.318 0.525 1.00 0.00 C ATOM 389 CD2 LEU A 26 7.516 -10.992 0.987 1.00 0.00 C ATOM 0 H LEU A 26 5.569 -7.588 0.514 1.00 0.00 H new ATOM 0 HA LEU A 26 5.542 -9.745 2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.616 -7.632 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.876 -8.988 2.829 1.00 0.00 H new ATOM 0 HG LEU A 26 7.280 -9.195 -0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.632 -9.928 -0.318 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.504 -8.268 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.855 -9.614 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.866 -11.575 0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.024 -11.329 1.891 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.441 -11.129 1.103 1.00 0.00 H new ATOM 401 N HIS A 27 5.517 -6.589 3.350 1.00 0.00 N ATOM 402 CA HIS A 27 5.351 -5.714 4.504 1.00 0.00 C ATOM 403 C HIS A 27 3.901 -5.364 4.765 1.00 0.00 C ATOM 404 O HIS A 27 3.575 -4.824 5.816 1.00 0.00 O ATOM 405 CB HIS A 27 6.177 -4.442 4.361 1.00 0.00 C ATOM 406 CG HIS A 27 7.659 -4.660 4.315 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.473 -4.602 5.420 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.471 -4.902 3.262 1.00 0.00 C ATOM 409 CE1 HIS A 27 9.728 -4.798 5.028 1.00 0.00 C ATOM 410 NE2 HIS A 27 9.788 -4.987 3.714 1.00 0.00 N ATOM 0 H HIS A 27 5.609 -6.106 2.457 1.00 0.00 H new ATOM 0 HA HIS A 27 5.715 -6.276 5.364 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.871 -3.927 3.451 1.00 0.00 H new ATOM 0 HB3 HIS A 27 5.947 -3.780 5.195 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.152 -5.012 2.236 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.583 -4.803 5.688 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.623 -5.158 3.153 1.00 0.00 H new ATOM 418 N ARG A 28 3.047 -5.683 3.803 1.00 0.00 N ATOM 419 CA ARG A 28 1.596 -5.432 3.850 1.00 0.00 C ATOM 420 C ARG A 28 1.197 -4.028 4.325 1.00 0.00 C ATOM 421 O ARG A 28 0.357 -3.857 5.233 1.00 0.00 O ATOM 422 CB ARG A 28 0.779 -6.574 4.511 1.00 0.00 C ATOM 423 CG ARG A 28 1.191 -6.971 5.924 1.00 0.00 C ATOM 424 CD ARG A 28 0.262 -8.032 6.491 1.00 0.00 C ATOM 425 NE ARG A 28 -1.140 -7.583 6.535 1.00 0.00 N ATOM 426 CZ ARG A 28 -2.211 -8.390 6.432 1.00 0.00 C ATOM 427 NH1 ARG A 28 -2.048 -9.713 6.321 1.00 0.00 N ATOM 428 NH2 ARG A 28 -3.442 -7.875 6.460 1.00 0.00 N ATOM 0 H ARG A 28 3.344 -6.137 2.939 1.00 0.00 H new ATOM 0 HA ARG A 28 1.300 -5.445 2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.269 -6.277 4.532 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.848 -7.456 3.874 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.214 -7.347 5.915 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.180 -6.092 6.569 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.333 -8.935 5.885 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.588 -8.297 7.497 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.312 -6.584 6.652 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.109 -10.112 6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.862 -10.322 6.243 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.571 -6.868 6.560 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.253 -8.488 6.382 1.00 0.00 H new ATOM 442 N TRP A 29 1.824 -3.034 3.727 1.00 0.00 N ATOM 443 CA TRP A 29 1.493 -1.652 3.964 1.00 0.00 C ATOM 444 C TRP A 29 1.486 -0.901 2.645 1.00 0.00 C ATOM 445 O TRP A 29 2.133 -1.346 1.662 1.00 0.00 O ATOM 446 CB TRP A 29 2.421 -0.957 5.004 1.00 0.00 C ATOM 447 CG TRP A 29 3.903 -0.881 4.677 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.491 -0.438 3.522 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.979 -1.185 5.569 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.859 -0.505 3.624 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.185 -0.946 4.876 1.00 0.00 C ATOM 452 CE3 TRP A 29 5.040 -1.652 6.883 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.430 -1.158 5.458 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.275 -1.856 7.459 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.454 -1.609 6.747 1.00 0.00 C ATOM 0 H TRP A 29 2.583 -3.169 3.059 1.00 0.00 H new ATOM 0 HA TRP A 29 0.498 -1.630 4.408 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.057 0.059 5.155 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.312 -1.479 5.955 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.954 -0.086 2.653 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.522 -0.265 2.887 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.135 -1.850 7.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.343 -0.973 4.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.334 -2.212 8.477 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.406 -1.779 7.228 1.00 0.00 H new ATOM 466 N CYS A 30 0.749 0.178 2.597 1.00 0.00 N ATOM 467 CA CYS A 30 0.666 1.005 1.423 1.00 0.00 C ATOM 468 C CYS A 30 1.955 1.787 1.281 1.00 0.00 C ATOM 469 O CYS A 30 2.164 2.797 1.960 1.00 0.00 O ATOM 470 CB CYS A 30 -0.521 1.974 1.534 1.00 0.00 C ATOM 471 SG CYS A 30 -2.177 1.200 1.641 1.00 0.00 S ATOM 0 H CYS A 30 0.185 0.510 3.379 1.00 0.00 H new ATOM 0 HA CYS A 30 0.516 0.374 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.375 2.598 2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.506 2.637 0.669 1.00 0.00 H new ATOM 476 N LYS A 31 2.815 1.310 0.430 1.00 0.00 N ATOM 477 CA LYS A 31 4.093 1.917 0.214 1.00 0.00 C ATOM 478 C LYS A 31 4.031 2.752 -1.027 1.00 0.00 C ATOM 479 O LYS A 31 3.131 2.586 -1.855 1.00 0.00 O ATOM 480 CB LYS A 31 5.209 0.856 0.065 1.00 0.00 C ATOM 481 CG LYS A 31 4.988 -0.134 -1.082 1.00 0.00 C ATOM 482 CD LYS A 31 6.180 -1.076 -1.323 1.00 0.00 C ATOM 483 CE LYS A 31 7.344 -0.434 -2.126 1.00 0.00 C ATOM 484 NZ LYS A 31 8.045 0.672 -1.428 1.00 0.00 N ATOM 0 H LYS A 31 2.646 0.480 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 31 4.331 2.535 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.160 1.365 -0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.292 0.300 0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.101 -0.731 -0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.785 0.423 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.561 -1.416 -0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.829 -1.959 -1.856 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.070 -1.210 -2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.951 -0.058 -3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.038 0.703 -1.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.583 1.575 -1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.006 0.514 -0.401 1.00 0.00 H new ATOM 498 N TYR A 32 4.972 3.616 -1.168 1.00 0.00 N ATOM 499 CA TYR A 32 5.046 4.434 -2.332 1.00 0.00 C ATOM 500 C TYR A 32 5.842 3.697 -3.371 1.00 0.00 C ATOM 501 O TYR A 32 6.600 2.759 -3.029 1.00 0.00 O ATOM 502 CB TYR A 32 5.666 5.801 -2.013 1.00 0.00 C ATOM 503 CG TYR A 32 4.845 6.610 -1.042 1.00 0.00 C ATOM 504 CD1 TYR A 32 3.796 7.393 -1.488 1.00 0.00 C ATOM 505 CD2 TYR A 32 5.096 6.570 0.320 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.022 8.113 -0.610 1.00 0.00 C ATOM 507 CE2 TYR A 32 4.328 7.289 1.204 1.00 0.00 C ATOM 508 CZ TYR A 32 3.291 8.059 0.736 1.00 0.00 C ATOM 509 OH TYR A 32 2.514 8.767 1.617 1.00 0.00 O ATOM 0 H TYR A 32 5.711 3.778 -0.484 1.00 0.00 H new ATOM 0 HA TYR A 32 4.043 4.632 -2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.664 5.653 -1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.783 6.365 -2.938 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.581 7.439 -2.545 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.908 5.964 0.693 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.206 8.718 -0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.539 7.249 2.262 1.00 0.00 H new ATOM 0 HH TYR A 32 1.605 8.848 1.260 1.00 0.00 H new ATOM 519 N VAL A 33 5.619 4.026 -4.621 1.00 0.00 N ATOM 520 CA VAL A 33 6.356 3.426 -5.714 1.00 0.00 C ATOM 521 C VAL A 33 7.838 3.825 -5.720 1.00 0.00 C ATOM 522 O VAL A 33 8.284 4.757 -6.414 1.00 0.00 O ATOM 523 CB VAL A 33 5.683 3.627 -7.097 1.00 0.00 C ATOM 524 CG1 VAL A 33 4.440 2.762 -7.182 1.00 0.00 C ATOM 525 CG2 VAL A 33 5.307 5.092 -7.321 1.00 0.00 C ATOM 0 H VAL A 33 4.925 4.714 -4.911 1.00 0.00 H new ATOM 0 HA VAL A 33 6.325 2.353 -5.526 1.00 0.00 H new ATOM 0 HB VAL A 33 6.393 3.337 -7.872 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.965 2.902 -8.153 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.717 1.715 -7.060 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.744 3.047 -6.393 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.837 5.202 -8.299 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.610 5.411 -6.546 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.205 5.709 -7.279 1.00 0.00 H new