USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 247 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 26 SER OG : rot -110:sc= 0.256 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 177:sc= 0.262 (180deg=-0.00644) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 46:sc= 0.385 USER MOD Single : A 11 ASN : amide:sc= -2.42! C(o=-2.4!,f=-2.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.13 K(o=-0.13,f=-1.8!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 132:sc= -0.238 (180deg=-1.65!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.061 X(o=-0.061,f=-0.12) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc=-0.00502 (180deg=-0.135) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 2 3.774 -1.314 -2.402 1.00 51.41 N ATOM 9 CA ALA A 2 4.688 -2.393 -2.753 1.00 21.42 C ATOM 10 C ALA A 2 5.789 -1.899 -3.685 1.00 24.34 C ATOM 11 O ALA A 2 5.557 -1.675 -4.873 1.00 23.20 O ATOM 12 CB ALA A 2 3.926 -3.542 -3.396 1.00 73.31 C ATOM 0 HA ALA A 2 5.157 -2.750 -1.836 1.00 21.42 H new ATOM 0 HB1 ALA A 2 4.621 -4.341 -3.653 1.00 73.31 H new ATOM 0 HB2 ALA A 2 3.181 -3.921 -2.697 1.00 73.31 H new ATOM 0 HB3 ALA A 2 3.429 -3.189 -4.300 1.00 73.31 H new ATOM 18 N CYS A 3 6.989 -1.731 -3.138 1.00 51.41 N ATOM 19 CA CYS A 3 8.127 -1.262 -3.920 1.00 13.23 C ATOM 20 C CYS A 3 9.443 -1.675 -3.267 1.00 35.33 C ATOM 21 O CYS A 3 9.453 -2.392 -2.265 1.00 61.10 O ATOM 22 CB CYS A 3 8.076 0.260 -4.071 1.00 71.21 C ATOM 23 SG CYS A 3 7.917 1.159 -2.495 1.00 34.02 S ATOM 0 H CYS A 3 7.198 -1.913 -2.156 1.00 51.41 H new ATOM 0 HA CYS A 3 8.072 -1.721 -4.907 1.00 13.23 H new ATOM 0 HB2 CYS A 3 8.981 0.595 -4.578 1.00 71.21 H new ATOM 0 HB3 CYS A 3 7.235 0.523 -4.713 1.00 71.21 H new ATOM 28 N LEU A 4 10.550 -1.219 -3.840 1.00 42.25 N ATOM 29 CA LEU A 4 11.873 -1.540 -3.315 1.00 35.31 C ATOM 30 C LEU A 4 12.556 -0.294 -2.760 1.00 71.44 C ATOM 31 O LEU A 4 12.740 0.693 -3.471 1.00 11.24 O ATOM 32 CB LEU A 4 12.739 -2.167 -4.409 1.00 21.25 C ATOM 33 CG LEU A 4 12.189 -3.440 -5.053 1.00 65.21 C ATOM 34 CD1 LEU A 4 12.984 -3.792 -6.301 1.00 72.23 C ATOM 35 CD2 LEU A 4 12.213 -4.594 -4.061 1.00 1.53 C ATOM 0 H LEU A 4 10.559 -0.625 -4.669 1.00 42.25 H new ATOM 0 HA LEU A 4 11.751 -2.256 -2.503 1.00 35.31 H new ATOM 0 HB2 LEU A 4 12.893 -1.425 -5.192 1.00 21.25 H new ATOM 0 HB3 LEU A 4 13.718 -2.392 -3.986 1.00 21.25 H new ATOM 0 HG LEU A 4 11.154 -3.259 -5.344 1.00 65.21 H new ATOM 0 HD11 LEU A 4 12.579 -4.701 -6.746 1.00 72.23 H new ATOM 0 HD12 LEU A 4 12.916 -2.974 -7.019 1.00 72.23 H new ATOM 0 HD13 LEU A 4 14.028 -3.954 -6.034 1.00 72.23 H new ATOM 0 HD21 LEU A 4 11.818 -5.491 -4.537 1.00 1.53 H new ATOM 0 HD22 LEU A 4 13.238 -4.776 -3.739 1.00 1.53 H new ATOM 0 HD23 LEU A 4 11.600 -4.343 -3.196 1.00 1.53 H new ATOM 47 N GLY A 5 12.932 -0.349 -1.486 1.00 61.23 N ATOM 48 CA GLY A 5 13.593 0.780 -0.859 1.00 10.14 C ATOM 49 C GLY A 5 15.018 0.960 -1.342 1.00 62.23 C ATOM 50 O GLY A 5 15.489 0.212 -2.200 1.00 5.52 O ATOM 0 H GLY A 5 12.791 -1.155 -0.877 1.00 61.23 H new ATOM 0 HA2 GLY A 5 13.026 1.688 -1.064 1.00 10.14 H new ATOM 0 HA3 GLY A 5 13.594 0.642 0.222 1.00 10.14 H new ATOM 54 N PHE A 6 15.707 1.955 -0.793 1.00 32.10 N ATOM 55 CA PHE A 6 17.086 2.232 -1.176 1.00 3.54 C ATOM 56 C PHE A 6 18.012 1.103 -0.732 1.00 15.10 C ATOM 57 O PHE A 6 17.944 0.642 0.407 1.00 65.25 O ATOM 58 CB PHE A 6 17.550 3.557 -0.565 1.00 65.43 C ATOM 59 CG PHE A 6 18.958 3.926 -0.935 1.00 45.23 C ATOM 60 CD1 PHE A 6 19.232 4.544 -2.145 1.00 74.01 C ATOM 61 CD2 PHE A 6 20.009 3.655 -0.073 1.00 41.45 C ATOM 62 CE1 PHE A 6 20.526 4.886 -2.489 1.00 21.25 C ATOM 63 CE2 PHE A 6 21.305 3.995 -0.411 1.00 44.22 C ATOM 64 CZ PHE A 6 21.564 4.610 -1.621 1.00 25.03 C ATOM 0 H PHE A 6 15.333 2.583 -0.081 1.00 32.10 H new ATOM 0 HA PHE A 6 17.127 2.305 -2.263 1.00 3.54 H new ATOM 0 HB2 PHE A 6 16.878 4.352 -0.887 1.00 65.43 H new ATOM 0 HB3 PHE A 6 17.472 3.495 0.520 1.00 65.43 H new ATOM 0 HD1 PHE A 6 18.424 4.761 -2.828 1.00 74.01 H new ATOM 0 HD2 PHE A 6 19.813 3.173 0.873 1.00 41.45 H new ATOM 0 HE1 PHE A 6 20.725 5.368 -3.435 1.00 21.25 H new ATOM 0 HE2 PHE A 6 22.115 3.780 0.270 1.00 44.22 H new ATOM 0 HZ PHE A 6 22.577 4.874 -1.887 1.00 25.03 H new ATOM 74 N GLY A 7 18.875 0.662 -1.641 1.00 63.25 N ATOM 75 CA GLY A 7 19.801 -0.410 -1.326 1.00 64.13 C ATOM 76 C GLY A 7 19.221 -1.781 -1.612 1.00 53.22 C ATOM 77 O GLY A 7 19.744 -2.794 -1.148 1.00 73.45 O ATOM 0 H GLY A 7 18.950 1.028 -2.590 1.00 63.25 H new ATOM 0 HA2 GLY A 7 20.715 -0.278 -1.905 1.00 64.13 H new ATOM 0 HA3 GLY A 7 20.078 -0.349 -0.274 1.00 64.13 H new ATOM 81 N LYS A 8 18.135 -1.814 -2.377 1.00 14.31 N ATOM 82 CA LYS A 8 17.481 -3.070 -2.724 1.00 54.33 C ATOM 83 C LYS A 8 17.894 -3.531 -4.118 1.00 54.35 C ATOM 84 O LYS A 8 18.244 -2.717 -4.973 1.00 53.02 O ATOM 85 CB LYS A 8 15.960 -2.912 -2.657 1.00 72.32 C ATOM 86 CG LYS A 8 15.448 -2.535 -1.278 1.00 53.20 C ATOM 87 CD LYS A 8 15.679 -3.650 -0.273 1.00 20.43 C ATOM 88 CE LYS A 8 14.788 -3.493 0.950 1.00 41.50 C ATOM 89 NZ LYS A 8 15.482 -2.770 2.052 1.00 33.11 N ATOM 0 H LYS A 8 17.689 -0.985 -2.769 1.00 14.31 H new ATOM 0 HA LYS A 8 17.794 -3.825 -2.003 1.00 54.33 H new ATOM 0 HB2 LYS A 8 15.651 -2.149 -3.371 1.00 72.32 H new ATOM 0 HB3 LYS A 8 15.492 -3.847 -2.966 1.00 72.32 H new ATOM 0 HG2 LYS A 8 15.949 -1.628 -0.938 1.00 53.20 H new ATOM 0 HG3 LYS A 8 14.383 -2.309 -1.334 1.00 53.20 H new ATOM 0 HD2 LYS A 8 15.484 -4.613 -0.745 1.00 20.43 H new ATOM 0 HD3 LYS A 8 16.724 -3.652 0.035 1.00 20.43 H new ATOM 0 HE2 LYS A 8 13.883 -2.951 0.673 1.00 41.50 H new ATOM 0 HE3 LYS A 8 14.476 -4.477 1.301 1.00 41.50 H new ATOM 0 HZ1 LYS A 8 14.842 -2.683 2.867 1.00 33.11 H new ATOM 0 HZ2 LYS A 8 16.332 -3.300 2.334 1.00 33.11 H new ATOM 0 HZ3 LYS A 8 15.757 -1.822 1.726 1.00 33.11 H new ATOM 103 N SER A 9 17.849 -4.840 -4.341 1.00 73.33 N ATOM 104 CA SER A 9 18.221 -5.409 -5.631 1.00 75.34 C ATOM 105 C SER A 9 17.052 -5.347 -6.610 1.00 13.31 C ATOM 106 O SER A 9 16.083 -6.097 -6.487 1.00 62.34 O ATOM 107 CB SER A 9 18.680 -6.859 -5.460 1.00 51.51 C ATOM 108 OG SER A 9 17.718 -7.618 -4.749 1.00 13.21 O ATOM 0 H SER A 9 17.559 -5.527 -3.645 1.00 73.33 H new ATOM 0 HA SER A 9 19.044 -4.820 -6.036 1.00 75.34 H new ATOM 0 HB2 SER A 9 18.851 -7.308 -6.439 1.00 51.51 H new ATOM 0 HB3 SER A 9 19.631 -6.882 -4.928 1.00 51.51 H new ATOM 0 HG SER A 9 16.825 -7.435 -5.110 1.00 13.21 H new ATOM 114 N CYS A 10 17.149 -4.446 -7.582 1.00 5.33 N ATOM 115 CA CYS A 10 16.102 -4.283 -8.582 1.00 52.42 C ATOM 116 C CYS A 10 16.619 -4.635 -9.974 1.00 20.41 C ATOM 117 O CYS A 10 17.798 -4.938 -10.151 1.00 21.35 O ATOM 118 CB CYS A 10 15.576 -2.846 -8.571 1.00 13.03 C ATOM 119 SG CYS A 10 16.868 -1.579 -8.778 1.00 24.23 S ATOM 0 H CYS A 10 17.944 -3.817 -7.698 1.00 5.33 H new ATOM 0 HA CYS A 10 15.288 -4.963 -8.333 1.00 52.42 H new ATOM 0 HB2 CYS A 10 14.841 -2.734 -9.368 1.00 13.03 H new ATOM 0 HB3 CYS A 10 15.055 -2.668 -7.630 1.00 13.03 H new ATOM 124 N ASN A 11 15.727 -4.593 -10.959 1.00 25.13 N ATOM 125 CA ASN A 11 16.093 -4.908 -12.335 1.00 22.41 C ATOM 126 C ASN A 11 16.091 -3.652 -13.200 1.00 12.31 C ATOM 127 O ASN A 11 15.198 -2.809 -13.111 1.00 50.31 O ATOM 128 CB ASN A 11 15.128 -5.944 -12.917 1.00 3.54 C ATOM 129 CG ASN A 11 15.716 -6.677 -14.107 1.00 21.35 C ATOM 130 OD1 ASN A 11 16.674 -7.438 -13.969 1.00 44.13 O ATOM 131 ND2 ASN A 11 15.143 -6.452 -15.283 1.00 12.42 N ATOM 0 H ASN A 11 14.746 -4.344 -10.830 1.00 25.13 H new ATOM 0 HA ASN A 11 17.101 -5.322 -12.331 1.00 22.41 H new ATOM 0 HB2 ASN A 11 14.864 -6.665 -12.144 1.00 3.54 H new ATOM 0 HB3 ASN A 11 14.205 -5.448 -13.219 1.00 3.54 H new ATOM 0 HD21 ASN A 11 15.495 -6.918 -16.119 1.00 12.42 H new ATOM 0 HD22 ASN A 11 14.351 -5.813 -15.350 1.00 12.42 H new ATOM 138 N PRO A 12 17.113 -3.522 -14.058 1.00 64.21 N ATOM 139 CA PRO A 12 17.252 -2.372 -14.957 1.00 33.50 C ATOM 140 C PRO A 12 16.198 -2.368 -16.059 1.00 62.43 C ATOM 141 O PRO A 12 15.644 -1.323 -16.397 1.00 52.44 O ATOM 142 CB PRO A 12 18.649 -2.555 -15.554 1.00 4.02 C ATOM 143 CG PRO A 12 18.912 -4.019 -15.463 1.00 52.34 C ATOM 144 CD PRO A 12 18.213 -4.488 -14.217 1.00 62.45 C ATOM 0 HA PRO A 12 17.119 -1.426 -14.432 1.00 33.50 H new ATOM 0 HB2 PRO A 12 18.686 -2.210 -16.587 1.00 4.02 H new ATOM 0 HB3 PRO A 12 19.394 -1.984 -15.000 1.00 4.02 H new ATOM 0 HG2 PRO A 12 18.533 -4.539 -16.343 1.00 52.34 H new ATOM 0 HG3 PRO A 12 19.982 -4.221 -15.410 1.00 52.34 H new ATOM 0 HD2 PRO A 12 17.841 -5.507 -14.325 1.00 62.45 H new ATOM 0 HD3 PRO A 12 18.881 -4.482 -13.355 1.00 62.45 H new ATOM 152 N SER A 13 15.926 -3.544 -16.616 1.00 63.41 N ATOM 153 CA SER A 13 14.941 -3.675 -17.683 1.00 70.40 C ATOM 154 C SER A 13 13.539 -3.359 -17.170 1.00 44.21 C ATOM 155 O SER A 13 12.656 -2.981 -17.939 1.00 21.34 O ATOM 156 CB SER A 13 14.975 -5.089 -18.267 1.00 64.00 C ATOM 157 OG SER A 13 14.372 -5.126 -19.549 1.00 24.11 O ATOM 0 H SER A 13 16.374 -4.420 -16.346 1.00 63.41 H new ATOM 0 HA SER A 13 15.193 -2.960 -18.466 1.00 70.40 H new ATOM 0 HB2 SER A 13 16.007 -5.432 -18.337 1.00 64.00 H new ATOM 0 HB3 SER A 13 14.456 -5.775 -17.598 1.00 64.00 H new ATOM 0 HG SER A 13 14.408 -6.040 -19.901 1.00 24.11 H new ATOM 163 N ASN A 14 13.344 -3.516 -15.865 1.00 3.01 N ATOM 164 CA ASN A 14 12.050 -3.248 -15.248 1.00 4.23 C ATOM 165 C ASN A 14 12.224 -2.573 -13.891 1.00 5.43 C ATOM 166 O ASN A 14 11.900 -3.149 -12.853 1.00 32.43 O ATOM 167 CB ASN A 14 11.260 -4.548 -15.085 1.00 42.14 C ATOM 168 CG ASN A 14 9.761 -4.320 -15.108 1.00 1.12 C ATOM 169 OD1 ASN A 14 9.277 -3.360 -15.707 1.00 51.24 O ATOM 170 ND2 ASN A 14 9.018 -5.204 -14.452 1.00 64.21 N ATOM 0 H ASN A 14 14.065 -3.827 -15.214 1.00 3.01 H new ATOM 0 HA ASN A 14 11.497 -2.574 -15.902 1.00 4.23 H new ATOM 0 HB2 ASN A 14 11.532 -5.238 -15.884 1.00 42.14 H new ATOM 0 HB3 ASN A 14 11.538 -5.024 -14.144 1.00 42.14 H new ATOM 0 HD21 ASN A 14 8.003 -5.102 -14.431 1.00 64.21 H new ATOM 0 HD22 ASN A 14 9.462 -5.985 -13.969 1.00 64.21 H new ATOM 177 N ASP A 15 12.738 -1.348 -13.907 1.00 41.43 N ATOM 178 CA ASP A 15 12.954 -0.592 -12.679 1.00 31.33 C ATOM 179 C ASP A 15 11.693 -0.580 -11.820 1.00 24.34 C ATOM 180 O ASP A 15 10.661 -0.046 -12.224 1.00 21.20 O ATOM 181 CB ASP A 15 13.378 0.841 -13.004 1.00 22.24 C ATOM 182 CG ASP A 15 12.336 1.583 -13.818 1.00 24.53 C ATOM 183 OD1 ASP A 15 12.035 1.135 -14.944 1.00 3.21 O ATOM 184 OD2 ASP A 15 11.823 2.611 -13.329 1.00 72.11 O ATOM 0 H ASP A 15 13.013 -0.857 -14.758 1.00 41.43 H new ATOM 0 HA ASP A 15 13.751 -1.079 -12.117 1.00 31.33 H new ATOM 0 HB2 ASP A 15 13.562 1.382 -12.076 1.00 22.24 H new ATOM 0 HB3 ASP A 15 14.319 0.822 -13.554 1.00 22.24 H new ATOM 189 N GLN A 16 11.786 -1.174 -10.634 1.00 11.52 N ATOM 190 CA GLN A 16 10.652 -1.232 -9.719 1.00 71.31 C ATOM 191 C GLN A 16 11.081 -0.885 -8.297 1.00 52.13 C ATOM 192 O GLN A 16 11.234 -1.766 -7.451 1.00 33.02 O ATOM 193 CB GLN A 16 10.018 -2.624 -9.748 1.00 22.25 C ATOM 194 CG GLN A 16 9.522 -3.039 -11.123 1.00 42.14 C ATOM 195 CD GLN A 16 8.089 -3.532 -11.103 1.00 20.53 C ATOM 196 OE1 GLN A 16 7.831 -4.716 -10.880 1.00 51.22 O ATOM 197 NE2 GLN A 16 7.147 -2.626 -11.335 1.00 50.11 N ATOM 0 H GLN A 16 12.634 -1.621 -10.285 1.00 11.52 H new ATOM 0 HA GLN A 16 9.916 -0.498 -10.046 1.00 71.31 H new ATOM 0 HB2 GLN A 16 10.748 -3.354 -9.399 1.00 22.25 H new ATOM 0 HB3 GLN A 16 9.183 -2.648 -9.047 1.00 22.25 H new ATOM 0 HG2 GLN A 16 9.601 -2.192 -11.804 1.00 42.14 H new ATOM 0 HG3 GLN A 16 10.167 -3.825 -11.516 1.00 42.14 H new ATOM 0 HE21 GLN A 16 7.406 -1.656 -11.515 1.00 50.11 H new ATOM 0 HE22 GLN A 16 6.164 -2.900 -11.333 1.00 50.11 H new ATOM 206 N CYS A 17 11.274 0.405 -8.041 1.00 70.34 N ATOM 207 CA CYS A 17 11.686 0.870 -6.723 1.00 22.44 C ATOM 208 C CYS A 17 10.614 1.760 -6.100 1.00 23.40 C ATOM 209 O CYS A 17 9.525 1.917 -6.652 1.00 11.30 O ATOM 210 CB CYS A 17 13.008 1.635 -6.819 1.00 35.04 C ATOM 211 SG CYS A 17 14.434 0.600 -7.280 1.00 3.44 S ATOM 0 H CYS A 17 11.151 1.147 -8.730 1.00 70.34 H new ATOM 0 HA CYS A 17 11.825 -0.002 -6.084 1.00 22.44 H new ATOM 0 HB2 CYS A 17 12.901 2.434 -7.552 1.00 35.04 H new ATOM 0 HB3 CYS A 17 13.212 2.109 -5.859 1.00 35.04 H new ATOM 216 N CYS A 18 10.931 2.340 -4.947 1.00 61.51 N ATOM 217 CA CYS A 18 9.997 3.214 -4.248 1.00 71.41 C ATOM 218 C CYS A 18 10.106 4.647 -4.760 1.00 4.02 C ATOM 219 O CYS A 18 11.062 5.358 -4.449 1.00 2.12 O ATOM 220 CB CYS A 18 10.261 3.177 -2.742 1.00 21.44 C ATOM 221 SG CYS A 18 9.870 1.580 -1.957 1.00 72.31 S ATOM 0 H CYS A 18 11.828 2.220 -4.477 1.00 61.51 H new ATOM 0 HA CYS A 18 8.987 2.854 -4.442 1.00 71.41 H new ATOM 0 HB2 CYS A 18 11.310 3.411 -2.562 1.00 21.44 H new ATOM 0 HB3 CYS A 18 9.673 3.959 -2.262 1.00 21.44 H new ATOM 226 N LYS A 19 9.121 5.065 -5.546 1.00 53.44 N ATOM 227 CA LYS A 19 9.103 6.414 -6.101 1.00 24.21 C ATOM 228 C LYS A 19 8.924 7.453 -4.999 1.00 14.00 C ATOM 229 O LYS A 19 9.464 8.556 -5.079 1.00 12.20 O ATOM 230 CB LYS A 19 7.981 6.549 -7.132 1.00 71.02 C ATOM 231 CG LYS A 19 7.993 5.460 -8.191 1.00 45.32 C ATOM 232 CD LYS A 19 9.225 5.557 -9.076 1.00 1.11 C ATOM 233 CE LYS A 19 9.011 6.530 -10.225 1.00 74.24 C ATOM 234 NZ LYS A 19 9.302 7.934 -9.825 1.00 44.23 N ATOM 0 H LYS A 19 8.323 4.489 -5.814 1.00 53.44 H new ATOM 0 HA LYS A 19 10.060 6.591 -6.591 1.00 24.21 H new ATOM 0 HB2 LYS A 19 7.021 6.532 -6.616 1.00 71.02 H new ATOM 0 HB3 LYS A 19 8.063 7.520 -7.620 1.00 71.02 H new ATOM 0 HG2 LYS A 19 7.966 4.483 -7.709 1.00 45.32 H new ATOM 0 HG3 LYS A 19 7.096 5.538 -8.805 1.00 45.32 H new ATOM 0 HD2 LYS A 19 10.078 5.879 -8.479 1.00 1.11 H new ATOM 0 HD3 LYS A 19 9.468 4.571 -9.473 1.00 1.11 H new ATOM 0 HE2 LYS A 19 9.652 6.251 -11.061 1.00 74.24 H new ATOM 0 HE3 LYS A 19 7.981 6.458 -10.575 1.00 74.24 H new ATOM 0 HZ1 LYS A 19 9.913 8.379 -10.539 1.00 44.23 H new ATOM 0 HZ2 LYS A 19 8.411 8.466 -9.752 1.00 44.23 H new ATOM 0 HZ3 LYS A 19 9.785 7.940 -8.904 1.00 44.23 H new ATOM 248 N SER A 20 8.163 7.093 -3.970 1.00 74.35 N ATOM 249 CA SER A 20 7.910 7.995 -2.853 1.00 40.33 C ATOM 250 C SER A 20 9.220 8.475 -2.236 1.00 30.04 C ATOM 251 O SER A 20 9.326 9.616 -1.787 1.00 44.54 O ATOM 252 CB SER A 20 7.057 7.300 -1.791 1.00 33.40 C ATOM 253 OG SER A 20 5.684 7.329 -2.140 1.00 73.02 O ATOM 0 H SER A 20 7.711 6.182 -3.887 1.00 74.35 H new ATOM 0 HA SER A 20 7.368 8.861 -3.233 1.00 40.33 H new ATOM 0 HB2 SER A 20 7.384 6.267 -1.676 1.00 33.40 H new ATOM 0 HB3 SER A 20 7.201 7.789 -0.827 1.00 33.40 H new ATOM 0 HG SER A 20 5.160 6.877 -1.446 1.00 73.02 H new ATOM 259 N SER A 21 10.215 7.594 -2.216 1.00 1.01 N ATOM 260 CA SER A 21 11.518 7.925 -1.650 1.00 72.21 C ATOM 261 C SER A 21 12.489 8.364 -2.742 1.00 33.11 C ATOM 262 O SER A 21 13.705 8.344 -2.552 1.00 33.45 O ATOM 263 CB SER A 21 12.090 6.723 -0.896 1.00 70.11 C ATOM 264 OG SER A 21 11.237 6.334 0.166 1.00 13.14 O ATOM 0 H SER A 21 10.144 6.646 -2.585 1.00 1.01 H new ATOM 0 HA SER A 21 11.384 8.752 -0.953 1.00 72.21 H new ATOM 0 HB2 SER A 21 12.223 5.888 -1.584 1.00 70.11 H new ATOM 0 HB3 SER A 21 13.075 6.972 -0.502 1.00 70.11 H new ATOM 0 HG SER A 21 11.624 5.563 0.631 1.00 13.14 H new ATOM 270 N SER A 22 11.942 8.760 -3.887 1.00 10.53 N ATOM 271 CA SER A 22 12.759 9.201 -5.012 1.00 14.14 C ATOM 272 C SER A 22 13.832 8.168 -5.341 1.00 53.04 C ATOM 273 O SER A 22 15.026 8.472 -5.334 1.00 75.43 O ATOM 274 CB SER A 22 13.411 10.549 -4.698 1.00 62.14 C ATOM 275 OG SER A 22 12.518 11.619 -4.953 1.00 1.32 O ATOM 0 H SER A 22 10.937 8.785 -4.060 1.00 10.53 H new ATOM 0 HA SER A 22 12.109 9.313 -5.880 1.00 14.14 H new ATOM 0 HB2 SER A 22 13.722 10.572 -3.653 1.00 62.14 H new ATOM 0 HB3 SER A 22 14.311 10.671 -5.301 1.00 62.14 H new ATOM 0 HG SER A 22 12.958 12.469 -4.743 1.00 1.32 H new ATOM 281 N LEU A 23 13.398 6.946 -5.630 1.00 64.11 N ATOM 282 CA LEU A 23 14.321 5.866 -5.963 1.00 71.11 C ATOM 283 C LEU A 23 14.186 5.467 -7.429 1.00 72.11 C ATOM 284 O LEU A 23 13.188 5.780 -8.078 1.00 45.14 O ATOM 285 CB LEU A 23 14.062 4.653 -5.067 1.00 4.52 C ATOM 286 CG LEU A 23 14.360 4.843 -3.579 1.00 13.10 C ATOM 287 CD1 LEU A 23 14.082 3.560 -2.811 1.00 53.13 C ATOM 288 CD2 LEU A 23 15.801 5.287 -3.375 1.00 71.04 C ATOM 0 H LEU A 23 12.414 6.678 -5.641 1.00 64.11 H new ATOM 0 HA LEU A 23 15.337 6.224 -5.795 1.00 71.11 H new ATOM 0 HB2 LEU A 23 13.016 4.364 -5.174 1.00 4.52 H new ATOM 0 HB3 LEU A 23 14.662 3.820 -5.434 1.00 4.52 H new ATOM 0 HG LEU A 23 13.703 5.623 -3.194 1.00 13.10 H new ATOM 0 HD11 LEU A 23 14.300 3.714 -1.754 1.00 53.13 H new ATOM 0 HD12 LEU A 23 13.034 3.285 -2.929 1.00 53.13 H new ATOM 0 HD13 LEU A 23 14.713 2.760 -3.198 1.00 53.13 H new ATOM 0 HD21 LEU A 23 15.994 5.417 -2.310 1.00 71.04 H new ATOM 0 HD22 LEU A 23 16.475 4.530 -3.776 1.00 71.04 H new ATOM 0 HD23 LEU A 23 15.967 6.232 -3.892 1.00 71.04 H new ATOM 300 N ALA A 24 15.195 4.772 -7.943 1.00 42.23 N ATOM 301 CA ALA A 24 15.187 4.326 -9.331 1.00 42.51 C ATOM 302 C ALA A 24 16.241 3.250 -9.568 1.00 35.51 C ATOM 303 O ALA A 24 17.270 3.215 -8.894 1.00 24.12 O ATOM 304 CB ALA A 24 15.416 5.505 -10.265 1.00 53.44 C ATOM 0 H ALA A 24 16.029 4.505 -7.419 1.00 42.23 H new ATOM 0 HA ALA A 24 14.209 3.893 -9.542 1.00 42.51 H new ATOM 0 HB1 ALA A 24 15.408 5.158 -11.298 1.00 53.44 H new ATOM 0 HB2 ALA A 24 14.624 6.241 -10.123 1.00 53.44 H new ATOM 0 HB3 ALA A 24 16.380 5.962 -10.044 1.00 53.44 H new ATOM 310 N CYS A 25 15.976 2.371 -10.529 1.00 40.02 N ATOM 311 CA CYS A 25 16.900 1.292 -10.855 1.00 22.43 C ATOM 312 C CYS A 25 17.807 1.684 -12.017 1.00 43.24 C ATOM 313 O CYS A 25 17.343 1.888 -13.139 1.00 62.41 O ATOM 314 CB CYS A 25 16.127 0.018 -11.204 1.00 43.21 C ATOM 315 SG CYS A 25 17.043 -1.522 -10.873 1.00 54.41 S ATOM 0 H CYS A 25 15.128 2.385 -11.096 1.00 40.02 H new ATOM 0 HA CYS A 25 17.522 1.104 -9.980 1.00 22.43 H new ATOM 0 HB2 CYS A 25 15.196 0.004 -10.637 1.00 43.21 H new ATOM 0 HB3 CYS A 25 15.857 0.048 -12.259 1.00 43.21 H new ATOM 320 N SER A 26 19.103 1.788 -11.741 1.00 2.35 N ATOM 321 CA SER A 26 20.076 2.160 -12.762 1.00 35.22 C ATOM 322 C SER A 26 20.783 0.925 -13.313 1.00 53.52 C ATOM 323 O SER A 26 21.103 -0.005 -12.572 1.00 52.14 O ATOM 324 CB SER A 26 21.103 3.136 -12.186 1.00 64.03 C ATOM 325 OG SER A 26 21.411 4.160 -13.117 1.00 21.34 O ATOM 0 H SER A 26 19.504 1.620 -10.818 1.00 2.35 H new ATOM 0 HA SER A 26 19.542 2.646 -13.579 1.00 35.22 H new ATOM 0 HB2 SER A 26 20.714 3.579 -11.269 1.00 64.03 H new ATOM 0 HB3 SER A 26 22.012 2.597 -11.919 1.00 64.03 H new ATOM 0 HG SER A 26 22.326 4.039 -13.445 1.00 21.34 H new ATOM 331 N THR A 27 21.024 0.924 -14.621 1.00 21.14 N ATOM 332 CA THR A 27 21.692 -0.195 -15.273 1.00 71.02 C ATOM 333 C THR A 27 23.196 -0.156 -15.029 1.00 30.25 C ATOM 334 O THR A 27 23.935 -1.020 -15.502 1.00 1.25 O ATOM 335 CB THR A 27 21.430 -0.198 -16.791 1.00 40.31 C ATOM 336 OG1 THR A 27 20.105 0.273 -17.060 1.00 51.45 O ATOM 337 CG2 THR A 27 21.604 -1.595 -17.368 1.00 1.51 C ATOM 0 H THR A 27 20.766 1.686 -15.249 1.00 21.14 H new ATOM 0 HA THR A 27 21.280 -1.106 -14.838 1.00 71.02 H new ATOM 0 HB THR A 27 22.154 0.466 -17.264 1.00 40.31 H new ATOM 0 HG1 THR A 27 19.947 0.270 -18.027 1.00 51.45 H new ATOM 0 HG21 THR A 27 21.414 -1.572 -18.441 1.00 1.51 H new ATOM 0 HG22 THR A 27 22.622 -1.939 -17.187 1.00 1.51 H new ATOM 0 HG23 THR A 27 20.901 -2.276 -16.890 1.00 1.51 H new ATOM 345 N LYS A 28 23.644 0.850 -14.286 1.00 41.41 N ATOM 346 CA LYS A 28 25.061 1.002 -13.976 1.00 32.40 C ATOM 347 C LYS A 28 25.420 0.255 -12.696 1.00 22.34 C ATOM 348 O LYS A 28 26.383 -0.513 -12.662 1.00 75.11 O ATOM 349 CB LYS A 28 25.417 2.483 -13.832 1.00 62.11 C ATOM 350 CG LYS A 28 26.710 2.868 -14.531 1.00 15.30 C ATOM 351 CD LYS A 28 26.606 4.239 -15.178 1.00 41.03 C ATOM 352 CE LYS A 28 27.322 5.299 -14.356 1.00 1.42 C ATOM 353 NZ LYS A 28 28.801 5.219 -14.513 1.00 73.34 N ATOM 0 H LYS A 28 23.046 1.573 -13.887 1.00 41.41 H new ATOM 0 HA LYS A 28 25.635 0.575 -14.798 1.00 32.40 H new ATOM 0 HB2 LYS A 28 24.603 3.085 -14.235 1.00 62.11 H new ATOM 0 HB3 LYS A 28 25.500 2.727 -12.773 1.00 62.11 H new ATOM 0 HG2 LYS A 28 27.529 2.865 -13.811 1.00 15.30 H new ATOM 0 HG3 LYS A 28 26.950 2.124 -15.290 1.00 15.30 H new ATOM 0 HD2 LYS A 28 27.034 4.203 -16.180 1.00 41.03 H new ATOM 0 HD3 LYS A 28 25.556 4.511 -15.290 1.00 41.03 H new ATOM 0 HE2 LYS A 28 26.978 6.288 -14.660 1.00 1.42 H new ATOM 0 HE3 LYS A 28 27.062 5.180 -13.304 1.00 1.42 H new ATOM 0 HZ1 LYS A 28 29.252 5.958 -13.937 1.00 73.34 H new ATOM 0 HZ2 LYS A 28 29.133 4.285 -14.199 1.00 73.34 H new ATOM 0 HZ3 LYS A 28 29.052 5.358 -15.513 1.00 73.34 H new ATOM 367 N HIS A 29 24.640 0.483 -11.644 1.00 5.34 N ATOM 368 CA HIS A 29 24.876 -0.170 -10.361 1.00 31.10 C ATOM 369 C HIS A 29 23.851 -1.274 -10.117 1.00 41.23 C ATOM 370 O HIS A 29 24.061 -2.159 -9.287 1.00 41.43 O ATOM 371 CB HIS A 29 24.821 0.853 -9.226 1.00 32.32 C ATOM 372 CG HIS A 29 25.984 1.796 -9.213 1.00 21.05 C ATOM 373 ND1 HIS A 29 27.262 1.420 -9.568 1.00 22.30 N ATOM 374 CD2 HIS A 29 26.057 3.107 -8.885 1.00 52.44 C ATOM 375 CE1 HIS A 29 28.071 2.458 -9.458 1.00 41.44 C ATOM 376 NE2 HIS A 29 27.364 3.495 -9.046 1.00 43.33 N ATOM 0 H HIS A 29 23.839 1.115 -11.655 1.00 5.34 H new ATOM 0 HA HIS A 29 25.869 -0.619 -10.387 1.00 31.10 H new ATOM 0 HB2 HIS A 29 23.899 1.428 -9.310 1.00 32.32 H new ATOM 0 HB3 HIS A 29 24.781 0.325 -8.273 1.00 32.32 H new ATOM 0 HD2 HIS A 29 25.239 3.732 -8.558 1.00 52.44 H new ATOM 0 HE1 HIS A 29 29.130 2.459 -9.669 1.00 41.44 H new ATOM 0 HE2 HIS A 29 27.730 4.432 -8.875 1.00 43.33 H new ATOM 384 N LYS A 30 22.741 -1.215 -10.845 1.00 62.14 N ATOM 385 CA LYS A 30 21.683 -2.209 -10.710 1.00 20.03 C ATOM 386 C LYS A 30 21.130 -2.225 -9.288 1.00 43.41 C ATOM 387 O LYS A 30 21.230 -3.230 -8.585 1.00 33.02 O ATOM 388 CB LYS A 30 22.209 -3.598 -11.079 1.00 3.11 C ATOM 389 CG LYS A 30 22.123 -3.906 -12.564 1.00 4.13 C ATOM 390 CD LYS A 30 21.980 -5.397 -12.816 1.00 73.34 C ATOM 391 CE LYS A 30 23.224 -6.158 -12.386 1.00 24.11 C ATOM 392 NZ LYS A 30 24.396 -5.837 -13.247 1.00 3.33 N ATOM 0 H LYS A 30 22.551 -0.488 -11.535 1.00 62.14 H new ATOM 0 HA LYS A 30 20.877 -1.940 -11.392 1.00 20.03 H new ATOM 0 HB2 LYS A 30 23.248 -3.681 -10.759 1.00 3.11 H new ATOM 0 HB3 LYS A 30 21.644 -4.350 -10.527 1.00 3.11 H new ATOM 0 HG2 LYS A 30 21.273 -3.380 -12.997 1.00 4.13 H new ATOM 0 HG3 LYS A 30 23.017 -3.535 -13.066 1.00 4.13 H new ATOM 0 HD2 LYS A 30 21.114 -5.777 -12.274 1.00 73.34 H new ATOM 0 HD3 LYS A 30 21.794 -5.572 -13.876 1.00 73.34 H new ATOM 0 HE2 LYS A 30 23.458 -5.916 -11.349 1.00 24.11 H new ATOM 0 HE3 LYS A 30 23.026 -7.229 -12.426 1.00 24.11 H new ATOM 0 HZ1 LYS A 30 25.162 -6.515 -13.058 1.00 3.33 H new ATOM 0 HZ2 LYS A 30 24.119 -5.898 -14.248 1.00 3.33 H new ATOM 0 HZ3 LYS A 30 24.727 -4.874 -13.037 1.00 3.33 H new ATOM 406 N TRP A 31 20.547 -1.106 -8.873 1.00 4.01 N ATOM 407 CA TRP A 31 19.977 -0.992 -7.535 1.00 64.41 C ATOM 408 C TRP A 31 19.209 0.316 -7.380 1.00 25.52 C ATOM 409 O TRP A 31 19.432 1.270 -8.125 1.00 44.20 O ATOM 410 CB TRP A 31 21.081 -1.079 -6.479 1.00 53.13 C ATOM 411 CG TRP A 31 21.888 0.178 -6.360 1.00 2.14 C ATOM 412 CD1 TRP A 31 22.256 1.015 -7.374 1.00 4.32 C ATOM 413 CD2 TRP A 31 22.428 0.738 -5.158 1.00 4.40 C ATOM 414 NE1 TRP A 31 22.993 2.062 -6.875 1.00 2.41 N ATOM 415 CE2 TRP A 31 23.112 1.916 -5.518 1.00 41.22 C ATOM 416 CE3 TRP A 31 22.399 0.361 -3.813 1.00 5.23 C ATOM 417 CZ2 TRP A 31 23.761 2.716 -4.581 1.00 54.22 C ATOM 418 CZ3 TRP A 31 23.044 1.156 -2.884 1.00 51.11 C ATOM 419 CH2 TRP A 31 23.716 2.323 -3.271 1.00 63.13 C ATOM 0 H TRP A 31 20.456 -0.265 -9.443 1.00 4.01 H new ATOM 0 HA TRP A 31 19.281 -1.819 -7.392 1.00 64.41 H new ATOM 0 HB2 TRP A 31 20.632 -1.307 -5.512 1.00 53.13 H new ATOM 0 HB3 TRP A 31 21.745 -1.907 -6.725 1.00 53.13 H new ATOM 0 HD1 TRP A 31 22.005 0.875 -8.415 1.00 4.32 H new ATOM 0 HE1 TRP A 31 23.388 2.824 -7.426 1.00 2.41 H new ATOM 0 HE3 TRP A 31 21.882 -0.536 -3.505 1.00 5.23 H new ATOM 0 HZ2 TRP A 31 24.281 3.615 -4.878 1.00 54.22 H new ATOM 0 HZ3 TRP A 31 23.030 0.873 -1.842 1.00 51.11 H new ATOM 0 HH2 TRP A 31 24.208 2.924 -2.521 1.00 63.13 H new ATOM 430 N CYS A 32 18.304 0.354 -6.408 1.00 25.54 N ATOM 431 CA CYS A 32 17.503 1.545 -6.154 1.00 71.44 C ATOM 432 C CYS A 32 18.378 2.697 -5.669 1.00 65.54 C ATOM 433 O CYS A 32 18.653 2.823 -4.476 1.00 11.02 O ATOM 434 CB CYS A 32 16.417 1.244 -5.119 1.00 63.21 C ATOM 435 SG CYS A 32 15.278 -0.093 -5.603 1.00 40.34 S ATOM 0 H CYS A 32 18.107 -0.427 -5.783 1.00 25.54 H new ATOM 0 HA CYS A 32 17.031 1.841 -7.091 1.00 71.44 H new ATOM 0 HB2 CYS A 32 16.893 0.977 -4.176 1.00 63.21 H new ATOM 0 HB3 CYS A 32 15.840 2.151 -4.939 1.00 63.21 H new ATOM 440 N LYS A 33 18.814 3.535 -6.604 1.00 23.15 N ATOM 441 CA LYS A 33 19.657 4.678 -6.273 1.00 64.24 C ATOM 442 C LYS A 33 18.835 5.961 -6.214 1.00 3.20 C ATOM 443 O LYS A 33 17.885 6.137 -6.977 1.00 32.13 O ATOM 444 CB LYS A 33 20.779 4.825 -7.304 1.00 52.14 C ATOM 445 CG LYS A 33 20.288 4.819 -8.742 1.00 22.22 C ATOM 446 CD LYS A 33 21.149 5.702 -9.629 1.00 2.42 C ATOM 447 CE LYS A 33 22.566 5.163 -9.746 1.00 23.52 C ATOM 448 NZ LYS A 33 23.225 5.603 -11.007 1.00 22.24 N ATOM 0 H LYS A 33 18.598 3.444 -7.597 1.00 23.15 H new ATOM 0 HA LYS A 33 20.095 4.503 -5.290 1.00 64.24 H new ATOM 0 HB2 LYS A 33 21.315 5.755 -7.116 1.00 52.14 H new ATOM 0 HB3 LYS A 33 21.494 4.013 -7.169 1.00 52.14 H new ATOM 0 HG2 LYS A 33 20.296 3.799 -9.126 1.00 22.22 H new ATOM 0 HG3 LYS A 33 19.255 5.165 -8.776 1.00 22.22 H new ATOM 0 HD2 LYS A 33 20.702 5.770 -10.621 1.00 2.42 H new ATOM 0 HD3 LYS A 33 21.176 6.713 -9.222 1.00 2.42 H new ATOM 0 HE2 LYS A 33 23.154 5.500 -8.892 1.00 23.52 H new ATOM 0 HE3 LYS A 33 22.544 4.074 -9.708 1.00 23.52 H new ATOM 0 HZ1 LYS A 33 24.206 5.257 -11.025 1.00 22.24 H new ATOM 0 HZ2 LYS A 33 22.707 5.218 -11.822 1.00 22.24 H new ATOM 0 HZ3 LYS A 33 23.223 6.642 -11.055 1.00 22.24 H new ATOM 462 N TYR A 34 19.208 6.855 -5.305 1.00 51.30 N ATOM 463 CA TYR A 34 18.504 8.122 -5.146 1.00 1.41 C ATOM 464 C TYR A 34 18.528 8.925 -6.443 1.00 53.20 C ATOM 465 O TYR A 34 19.592 9.202 -6.994 1.00 43.33 O ATOM 466 CB TYR A 34 19.132 8.940 -4.016 1.00 34.14 C ATOM 467 CG TYR A 34 18.681 8.512 -2.637 1.00 3.20 C ATOM 468 CD1 TYR A 34 17.332 8.370 -2.338 1.00 71.33 C ATOM 469 CD2 TYR A 34 19.606 8.250 -1.633 1.00 73.23 C ATOM 470 CE1 TYR A 34 16.916 7.980 -1.080 1.00 2.01 C ATOM 471 CE2 TYR A 34 19.199 7.858 -0.372 1.00 41.14 C ATOM 472 CZ TYR A 34 17.853 7.725 -0.100 1.00 44.25 C ATOM 473 OH TYR A 34 17.443 7.335 1.154 1.00 44.41 O ATOM 0 H TYR A 34 19.994 6.726 -4.667 1.00 51.30 H new ATOM 0 HA TYR A 34 17.466 7.903 -4.894 1.00 1.41 H new ATOM 0 HB2 TYR A 34 20.217 8.856 -4.077 1.00 34.14 H new ATOM 0 HB3 TYR A 34 18.886 9.992 -4.160 1.00 34.14 H new ATOM 0 HD1 TYR A 34 16.595 8.568 -3.103 1.00 71.33 H new ATOM 0 HD2 TYR A 34 20.660 8.355 -1.842 1.00 73.23 H new ATOM 0 HE1 TYR A 34 15.863 7.875 -0.865 1.00 2.01 H new ATOM 0 HE2 TYR A 34 19.931 7.657 0.397 1.00 41.14 H new ATOM 0 HH TYR A 34 18.227 7.194 1.725 1.00 44.41 H new ATOM 483 N GLU A 35 17.345 9.296 -6.924 1.00 31.15 N ATOM 484 CA GLU A 35 17.229 10.067 -8.156 1.00 24.12 C ATOM 485 C GLU A 35 17.550 11.538 -7.909 1.00 12.30 C ATOM 486 O GLU A 35 16.744 12.274 -7.338 1.00 34.35 O ATOM 487 CB GLU A 35 15.821 9.931 -8.738 1.00 40.14 C ATOM 488 CG GLU A 35 15.611 8.652 -9.531 1.00 30.22 C ATOM 489 CD GLU A 35 14.242 8.586 -10.180 1.00 64.04 C ATOM 490 OE1 GLU A 35 13.244 8.425 -9.448 1.00 2.34 O ATOM 491 OE2 GLU A 35 14.170 8.696 -11.422 1.00 61.45 O ATOM 0 H GLU A 35 16.454 9.075 -6.479 1.00 31.15 H new ATOM 0 HA GLU A 35 17.950 9.671 -8.872 1.00 24.12 H new ATOM 0 HB2 GLU A 35 15.096 9.968 -7.925 1.00 40.14 H new ATOM 0 HB3 GLU A 35 15.620 10.786 -9.383 1.00 40.14 H new ATOM 0 HG2 GLU A 35 16.378 8.577 -10.302 1.00 30.22 H new ATOM 0 HG3 GLU A 35 15.737 7.794 -8.870 1.00 30.22 H new ATOM 498 N LEU A 36 18.732 11.961 -8.343 1.00 21.11 N ATOM 499 CA LEU A 36 19.161 13.344 -8.169 1.00 51.54 C ATOM 500 C LEU A 36 18.893 14.160 -9.430 1.00 63.24 C ATOM 501 O LEU A 36 17.982 14.986 -9.466 1.00 33.01 O ATOM 502 CB LEU A 36 20.649 13.398 -7.820 1.00 62.31 C ATOM 503 CG LEU A 36 21.125 12.409 -6.755 1.00 75.11 C ATOM 504 CD1 LEU A 36 22.625 12.533 -6.544 1.00 24.34 C ATOM 505 CD2 LEU A 36 20.379 12.634 -5.447 1.00 45.45 C ATOM 0 H LEU A 36 19.411 11.366 -8.818 1.00 21.11 H new ATOM 0 HA LEU A 36 18.586 13.776 -7.350 1.00 51.54 H new ATOM 0 HB2 LEU A 36 21.222 13.224 -8.731 1.00 62.31 H new ATOM 0 HB3 LEU A 36 20.886 14.407 -7.482 1.00 62.31 H new ATOM 0 HG LEU A 36 20.911 11.398 -7.103 1.00 75.11 H new ATOM 0 HD11 LEU A 36 22.945 11.822 -5.783 1.00 24.34 H new ATOM 0 HD12 LEU A 36 23.143 12.321 -7.479 1.00 24.34 H new ATOM 0 HD13 LEU A 36 22.864 13.545 -6.218 1.00 24.34 H new ATOM 0 HD21 LEU A 36 20.730 11.922 -4.701 1.00 45.45 H new ATOM 0 HD22 LEU A 36 20.561 13.649 -5.094 1.00 45.45 H new ATOM 0 HD23 LEU A 36 19.310 12.493 -5.609 1.00 45.45 H new