USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 -119:sc= 0.102 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 176:sc= 0.0997 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.12! C(o=-3.1!,f=-2.6!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.49 X(o=-0.49,f=-0.18) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.297 -0.223 -0.508 1.00 11.24 N ATOM 2 CA GLY A 1 2.714 0.089 -0.491 1.00 22.03 C ATOM 3 C GLY A 1 3.575 -1.105 -0.852 1.00 31.44 C ATOM 4 O GLY A 1 3.925 -1.910 0.011 1.00 3.33 O ATOM 0 H1 GLY A 1 0.752 0.626 -0.255 1.00 11.24 H new ATOM 0 H2 GLY A 1 1.023 -0.539 -1.460 1.00 11.24 H new ATOM 0 H3 GLY A 1 1.100 -0.979 0.178 1.00 11.24 H new ATOM 0 HA2 GLY A 1 2.912 0.901 -1.191 1.00 22.03 H new ATOM 0 HA3 GLY A 1 2.992 0.447 0.500 1.00 22.03 H new ATOM 8 N ALA A 2 3.915 -1.223 -2.131 1.00 2.41 N ATOM 9 CA ALA A 2 4.740 -2.327 -2.604 1.00 23.22 C ATOM 10 C ALA A 2 5.821 -1.835 -3.561 1.00 55.00 C ATOM 11 O ALA A 2 5.555 -1.582 -4.737 1.00 33.54 O ATOM 12 CB ALA A 2 3.875 -3.381 -3.279 1.00 31.25 C ATOM 0 H ALA A 2 3.631 -0.567 -2.859 1.00 2.41 H new ATOM 0 HA ALA A 2 5.233 -2.775 -1.741 1.00 23.22 H new ATOM 0 HB1 ALA A 2 4.505 -4.200 -3.627 1.00 31.25 H new ATOM 0 HB2 ALA A 2 3.144 -3.763 -2.566 1.00 31.25 H new ATOM 0 HB3 ALA A 2 3.355 -2.936 -4.128 1.00 31.25 H new ATOM 18 N CYS A 3 7.040 -1.700 -3.051 1.00 11.24 N ATOM 19 CA CYS A 3 8.161 -1.237 -3.859 1.00 51.53 C ATOM 20 C CYS A 3 9.490 -1.637 -3.226 1.00 64.25 C ATOM 21 O CYS A 3 9.523 -2.340 -2.215 1.00 53.31 O ATOM 22 CB CYS A 3 8.101 0.283 -4.028 1.00 64.14 C ATOM 23 SG CYS A 3 7.943 1.200 -2.462 1.00 70.42 S ATOM 0 H CYS A 3 7.277 -1.905 -2.080 1.00 11.24 H new ATOM 0 HA CYS A 3 8.089 -1.708 -4.839 1.00 51.53 H new ATOM 0 HB2 CYS A 3 9.002 0.616 -4.542 1.00 64.14 H new ATOM 0 HB3 CYS A 3 7.256 0.533 -4.670 1.00 64.14 H new ATOM 28 N LEU A 4 10.585 -1.186 -3.828 1.00 43.22 N ATOM 29 CA LEU A 4 11.919 -1.496 -3.324 1.00 74.20 C ATOM 30 C LEU A 4 12.598 -0.246 -2.775 1.00 40.31 C ATOM 31 O LEU A 4 12.782 0.738 -3.491 1.00 24.14 O ATOM 32 CB LEU A 4 12.775 -2.110 -4.433 1.00 74.22 C ATOM 33 CG LEU A 4 12.232 -3.391 -5.068 1.00 25.40 C ATOM 34 CD1 LEU A 4 13.033 -3.752 -6.310 1.00 54.41 C ATOM 35 CD2 LEU A 4 12.257 -4.535 -4.065 1.00 24.41 C ATOM 0 H LEU A 4 10.576 -0.604 -4.666 1.00 43.22 H new ATOM 0 HA LEU A 4 11.815 -2.216 -2.513 1.00 74.20 H new ATOM 0 HB2 LEU A 4 12.905 -1.366 -5.219 1.00 74.22 H new ATOM 0 HB3 LEU A 4 13.764 -2.321 -4.027 1.00 74.22 H new ATOM 0 HG LEU A 4 11.198 -3.217 -5.365 1.00 25.40 H new ATOM 0 HD11 LEU A 4 12.632 -4.666 -6.748 1.00 54.41 H new ATOM 0 HD12 LEU A 4 12.965 -2.941 -7.035 1.00 54.41 H new ATOM 0 HD13 LEU A 4 14.077 -3.908 -6.037 1.00 54.41 H new ATOM 0 HD21 LEU A 4 11.867 -5.439 -4.534 1.00 24.41 H new ATOM 0 HD22 LEU A 4 13.282 -4.709 -3.737 1.00 24.41 H new ATOM 0 HD23 LEU A 4 11.640 -4.278 -3.204 1.00 24.41 H new ATOM 47 N GLY A 5 12.971 -0.292 -1.499 1.00 75.25 N ATOM 48 CA GLY A 5 13.627 0.842 -0.877 1.00 5.13 C ATOM 49 C GLY A 5 15.052 1.025 -1.361 1.00 22.50 C ATOM 50 O GLY A 5 15.527 0.273 -2.213 1.00 1.21 O ATOM 0 H GLY A 5 12.830 -1.095 -0.886 1.00 75.25 H new ATOM 0 HA2 GLY A 5 13.057 1.747 -1.086 1.00 5.13 H new ATOM 0 HA3 GLY A 5 13.628 0.709 0.205 1.00 5.13 H new ATOM 54 N PHE A 6 15.736 2.026 -0.818 1.00 41.54 N ATOM 55 CA PHE A 6 17.115 2.307 -1.202 1.00 54.43 C ATOM 56 C PHE A 6 18.044 1.182 -0.756 1.00 14.34 C ATOM 57 O PHE A 6 17.986 0.732 0.388 1.00 44.31 O ATOM 58 CB PHE A 6 17.575 3.635 -0.596 1.00 73.14 C ATOM 59 CG PHE A 6 18.982 4.007 -0.967 1.00 11.31 C ATOM 60 CD1 PHE A 6 19.260 4.579 -2.198 1.00 70.31 C ATOM 61 CD2 PHE A 6 20.027 3.785 -0.084 1.00 54.32 C ATOM 62 CE1 PHE A 6 20.554 4.923 -2.542 1.00 73.12 C ATOM 63 CE2 PHE A 6 21.322 4.128 -0.423 1.00 21.25 C ATOM 64 CZ PHE A 6 21.586 4.696 -1.653 1.00 42.14 C ATOM 0 H PHE A 6 15.358 2.656 -0.111 1.00 41.54 H new ATOM 0 HA PHE A 6 17.156 2.378 -2.289 1.00 54.43 H new ATOM 0 HB2 PHE A 6 16.900 4.427 -0.921 1.00 73.14 H new ATOM 0 HB3 PHE A 6 17.497 3.576 0.490 1.00 73.14 H new ATOM 0 HD1 PHE A 6 18.456 4.758 -2.897 1.00 70.31 H new ATOM 0 HD2 PHE A 6 19.827 3.339 0.879 1.00 54.32 H new ATOM 0 HE1 PHE A 6 20.757 5.369 -3.505 1.00 73.12 H new ATOM 0 HE2 PHE A 6 22.128 3.952 0.274 1.00 21.25 H new ATOM 0 HZ PHE A 6 22.598 4.962 -1.920 1.00 42.14 H new ATOM 74 N GLY A 7 18.900 0.732 -1.668 1.00 53.11 N ATOM 75 CA GLY A 7 19.828 -0.337 -1.350 1.00 44.24 C ATOM 76 C GLY A 7 19.251 -1.710 -1.632 1.00 51.44 C ATOM 77 O GLY A 7 19.762 -2.719 -1.146 1.00 13.42 O ATOM 0 H GLY A 7 18.967 1.089 -2.621 1.00 53.11 H new ATOM 0 HA2 GLY A 7 20.742 -0.205 -1.929 1.00 44.24 H new ATOM 0 HA3 GLY A 7 20.105 -0.272 -0.298 1.00 44.24 H new ATOM 81 N LYS A 8 18.181 -1.749 -2.420 1.00 24.42 N ATOM 82 CA LYS A 8 17.532 -3.008 -2.766 1.00 63.24 C ATOM 83 C LYS A 8 17.945 -3.467 -4.161 1.00 54.15 C ATOM 84 O LYS A 8 18.347 -2.658 -4.997 1.00 51.15 O ATOM 85 CB LYS A 8 16.011 -2.858 -2.696 1.00 50.53 C ATOM 86 CG LYS A 8 15.500 -2.482 -1.316 1.00 72.41 C ATOM 87 CD LYS A 8 15.725 -3.603 -0.315 1.00 15.03 C ATOM 88 CE LYS A 8 14.866 -3.421 0.928 1.00 41.34 C ATOM 89 NZ LYS A 8 15.616 -2.752 2.027 1.00 51.13 N ATOM 0 H LYS A 8 17.745 -0.923 -2.831 1.00 24.42 H new ATOM 0 HA LYS A 8 17.850 -3.762 -2.046 1.00 63.24 H new ATOM 0 HB2 LYS A 8 15.696 -2.098 -3.411 1.00 50.53 H new ATOM 0 HB3 LYS A 8 15.547 -3.795 -3.003 1.00 50.53 H new ATOM 0 HG2 LYS A 8 16.006 -1.579 -0.973 1.00 72.41 H new ATOM 0 HG3 LYS A 8 14.436 -2.250 -1.371 1.00 72.41 H new ATOM 0 HD2 LYS A 8 15.494 -4.561 -0.781 1.00 15.03 H new ATOM 0 HD3 LYS A 8 16.777 -3.633 -0.031 1.00 15.03 H new ATOM 0 HE2 LYS A 8 13.985 -2.830 0.677 1.00 41.34 H new ATOM 0 HE3 LYS A 8 14.511 -4.393 1.270 1.00 41.34 H new ATOM 0 HZ1 LYS A 8 14.997 -2.646 2.856 1.00 51.13 H new ATOM 0 HZ2 LYS A 8 16.443 -3.328 2.284 1.00 51.13 H new ATOM 0 HZ3 LYS A 8 15.933 -1.814 1.710 1.00 51.13 H new ATOM 103 N SER A 9 17.840 -4.769 -4.406 1.00 63.23 N ATOM 104 CA SER A 9 18.205 -5.335 -5.700 1.00 34.43 C ATOM 105 C SER A 9 17.027 -5.280 -6.668 1.00 41.22 C ATOM 106 O SER A 9 16.063 -6.034 -6.536 1.00 32.14 O ATOM 107 CB SER A 9 18.675 -6.782 -5.533 1.00 15.21 C ATOM 108 OG SER A 9 19.967 -6.835 -4.954 1.00 13.45 O ATOM 0 H SER A 9 17.505 -5.452 -3.726 1.00 63.23 H new ATOM 0 HA SER A 9 19.020 -4.741 -6.112 1.00 34.43 H new ATOM 0 HB2 SER A 9 17.969 -7.327 -4.906 1.00 15.21 H new ATOM 0 HB3 SER A 9 18.687 -7.278 -6.504 1.00 15.21 H new ATOM 0 HG SER A 9 20.244 -7.770 -4.856 1.00 13.45 H new ATOM 114 N CYS A 10 17.113 -4.381 -7.643 1.00 12.32 N ATOM 115 CA CYS A 10 16.056 -4.224 -8.635 1.00 32.14 C ATOM 116 C CYS A 10 16.562 -4.580 -10.030 1.00 11.44 C ATOM 117 O CYS A 10 17.740 -4.879 -10.216 1.00 24.23 O ATOM 118 CB CYS A 10 15.525 -2.789 -8.623 1.00 22.21 C ATOM 119 SG CYS A 10 16.811 -1.519 -8.853 1.00 32.12 S ATOM 0 H CYS A 10 17.904 -3.750 -7.767 1.00 12.32 H new ATOM 0 HA CYS A 10 15.246 -4.906 -8.377 1.00 32.14 H new ATOM 0 HB2 CYS A 10 14.779 -2.682 -9.411 1.00 22.21 H new ATOM 0 HB3 CYS A 10 15.017 -2.609 -7.676 1.00 22.21 H new ATOM 124 N ASN A 11 15.662 -4.543 -11.007 1.00 34.43 N ATOM 125 CA ASN A 11 16.016 -4.862 -12.385 1.00 43.20 C ATOM 126 C ASN A 11 15.993 -3.609 -13.256 1.00 74.51 C ATOM 127 O ASN A 11 15.092 -2.776 -13.163 1.00 54.52 O ATOM 128 CB ASN A 11 15.056 -5.909 -12.952 1.00 34.12 C ATOM 129 CG ASN A 11 15.601 -6.579 -14.198 1.00 73.13 C ATOM 130 OD1 ASN A 11 16.540 -7.372 -14.130 1.00 42.21 O ATOM 131 ND2 ASN A 11 15.012 -6.262 -15.346 1.00 32.43 N ATOM 0 H ASN A 11 14.682 -4.295 -10.870 1.00 34.43 H new ATOM 0 HA ASN A 11 17.028 -5.268 -12.389 1.00 43.20 H new ATOM 0 HB2 ASN A 11 14.859 -6.666 -12.193 1.00 34.12 H new ATOM 0 HB3 ASN A 11 14.103 -5.435 -13.185 1.00 34.12 H new ATOM 0 HD21 ASN A 11 15.335 -6.681 -16.218 1.00 32.43 H new ATOM 0 HD22 ASN A 11 14.237 -5.599 -15.355 1.00 32.43 H new ATOM 138 N PRO A 12 17.006 -3.473 -14.124 1.00 61.20 N ATOM 139 CA PRO A 12 17.124 -2.326 -15.030 1.00 30.54 C ATOM 140 C PRO A 12 16.061 -2.339 -16.122 1.00 74.14 C ATOM 141 O PRO A 12 15.491 -1.301 -16.460 1.00 24.12 O ATOM 142 CB PRO A 12 18.518 -2.497 -15.638 1.00 42.01 C ATOM 143 CG PRO A 12 18.797 -3.957 -15.543 1.00 70.31 C ATOM 144 CD PRO A 12 18.115 -4.428 -14.289 1.00 34.43 C ATOM 0 HA PRO A 12 16.984 -1.379 -14.509 1.00 30.54 H new ATOM 0 HB2 PRO A 12 18.543 -2.156 -16.673 1.00 42.01 H new ATOM 0 HB3 PRO A 12 19.262 -1.916 -15.093 1.00 42.01 H new ATOM 0 HG2 PRO A 12 18.415 -4.485 -16.417 1.00 70.31 H new ATOM 0 HG3 PRO A 12 19.869 -4.147 -15.499 1.00 70.31 H new ATOM 0 HD2 PRO A 12 17.753 -5.451 -14.389 1.00 34.43 H new ATOM 0 HD3 PRO A 12 18.790 -4.411 -13.434 1.00 34.43 H new ATOM 152 N SER A 13 15.797 -3.520 -16.672 1.00 21.42 N ATOM 153 CA SER A 13 14.804 -3.667 -17.729 1.00 72.13 C ATOM 154 C SER A 13 13.410 -3.316 -17.218 1.00 40.50 C ATOM 155 O SER A 13 12.531 -2.938 -17.991 1.00 13.42 O ATOM 156 CB SER A 13 14.814 -5.097 -18.273 1.00 63.10 C ATOM 157 OG SER A 13 14.240 -5.155 -19.567 1.00 52.21 O ATOM 0 H SER A 13 16.258 -4.389 -16.403 1.00 21.42 H new ATOM 0 HA SER A 13 15.062 -2.978 -18.533 1.00 72.13 H new ATOM 0 HB2 SER A 13 15.838 -5.468 -18.309 1.00 63.10 H new ATOM 0 HB3 SER A 13 14.262 -5.750 -17.597 1.00 63.10 H new ATOM 0 HG SER A 13 14.260 -6.079 -19.893 1.00 52.21 H new ATOM 163 N ASN A 14 13.217 -3.443 -15.909 1.00 70.42 N ATOM 164 CA ASN A 14 11.930 -3.140 -15.293 1.00 63.12 C ATOM 165 C ASN A 14 12.122 -2.482 -13.930 1.00 35.31 C ATOM 166 O ASN A 14 11.809 -3.072 -12.895 1.00 54.24 O ATOM 167 CB ASN A 14 11.099 -4.416 -15.144 1.00 63.12 C ATOM 168 CG ASN A 14 9.608 -4.138 -15.145 1.00 24.54 C ATOM 169 OD1 ASN A 14 9.123 -3.292 -14.394 1.00 22.23 O ATOM 170 ND2 ASN A 14 8.874 -4.853 -15.990 1.00 1.52 N ATOM 0 H ASN A 14 13.935 -3.754 -15.255 1.00 70.42 H new ATOM 0 HA ASN A 14 11.399 -2.443 -15.942 1.00 63.12 H new ATOM 0 HB2 ASN A 14 11.339 -5.100 -15.958 1.00 63.12 H new ATOM 0 HB3 ASN A 14 11.372 -4.918 -14.216 1.00 63.12 H new ATOM 0 HD21 ASN A 14 7.865 -4.711 -16.035 1.00 1.52 H new ATOM 0 HD22 ASN A 14 9.319 -5.544 -16.594 1.00 1.52 H new ATOM 177 N ASP A 15 12.637 -1.258 -13.937 1.00 54.12 N ATOM 178 CA ASP A 15 12.868 -0.518 -12.702 1.00 22.42 C ATOM 179 C ASP A 15 11.618 -0.517 -11.827 1.00 44.21 C ATOM 180 O ASP A 15 10.574 0.000 -12.222 1.00 50.35 O ATOM 181 CB ASP A 15 13.289 0.918 -13.014 1.00 4.53 C ATOM 182 CG ASP A 15 12.232 1.676 -13.792 1.00 34.11 C ATOM 183 OD1 ASP A 15 11.843 1.202 -14.880 1.00 10.02 O ATOM 184 OD2 ASP A 15 11.793 2.743 -13.314 1.00 11.14 O ATOM 0 H ASP A 15 12.903 -0.757 -14.785 1.00 54.12 H new ATOM 0 HA ASP A 15 13.671 -1.013 -12.156 1.00 22.42 H new ATOM 0 HB2 ASP A 15 13.496 1.443 -12.082 1.00 4.53 H new ATOM 0 HB3 ASP A 15 14.217 0.905 -13.586 1.00 4.53 H new ATOM 189 N GLN A 16 11.734 -1.099 -10.638 1.00 74.51 N ATOM 190 CA GLN A 16 10.612 -1.166 -9.709 1.00 20.42 C ATOM 191 C GLN A 16 11.058 -0.820 -8.292 1.00 33.11 C ATOM 192 O GLN A 16 11.228 -1.703 -7.450 1.00 53.51 O ATOM 193 CB GLN A 16 9.985 -2.562 -9.732 1.00 44.43 C ATOM 194 CG GLN A 16 9.499 -2.987 -11.108 1.00 43.04 C ATOM 195 CD GLN A 16 8.050 -3.433 -11.104 1.00 4.25 C ATOM 196 OE1 GLN A 16 7.151 -2.655 -10.785 1.00 14.02 O ATOM 197 NE2 GLN A 16 7.817 -4.691 -11.458 1.00 14.00 N ATOM 0 H GLN A 16 12.592 -1.530 -10.295 1.00 74.51 H new ATOM 0 HA GLN A 16 9.867 -0.436 -10.025 1.00 20.42 H new ATOM 0 HB2 GLN A 16 10.717 -3.286 -9.375 1.00 44.43 H new ATOM 0 HB3 GLN A 16 9.147 -2.586 -9.036 1.00 44.43 H new ATOM 0 HG2 GLN A 16 9.617 -2.156 -11.803 1.00 43.04 H new ATOM 0 HG3 GLN A 16 10.125 -3.801 -11.475 1.00 43.04 H new ATOM 0 HE21 GLN A 16 8.593 -5.301 -11.715 1.00 14.00 H new ATOM 0 HE22 GLN A 16 6.862 -5.048 -11.473 1.00 14.00 H new ATOM 206 N CYS A 17 11.246 0.470 -8.035 1.00 12.01 N ATOM 207 CA CYS A 17 11.673 0.934 -6.720 1.00 54.04 C ATOM 208 C CYS A 17 10.606 1.820 -6.084 1.00 0.34 C ATOM 209 O CYS A 17 9.511 1.978 -6.624 1.00 12.52 O ATOM 210 CB CYS A 17 12.991 1.703 -6.831 1.00 73.10 C ATOM 211 SG CYS A 17 14.415 0.672 -7.308 1.00 51.24 S ATOM 0 H CYS A 17 11.109 1.213 -8.720 1.00 12.01 H new ATOM 0 HA CYS A 17 11.822 0.061 -6.084 1.00 54.04 H new ATOM 0 HB2 CYS A 17 12.873 2.502 -7.563 1.00 73.10 H new ATOM 0 HB3 CYS A 17 13.204 2.178 -5.873 1.00 73.10 H new ATOM 216 N CYS A 18 10.934 2.397 -4.932 1.00 71.41 N ATOM 217 CA CYS A 18 10.006 3.267 -4.220 1.00 72.14 C ATOM 218 C CYS A 18 10.112 4.703 -4.724 1.00 50.43 C ATOM 219 O CYS A 18 11.079 5.407 -4.430 1.00 73.21 O ATOM 220 CB CYS A 18 10.282 3.221 -2.716 1.00 70.33 C ATOM 221 SG CYS A 18 9.895 1.620 -1.938 1.00 65.42 S ATOM 0 H CYS A 18 11.836 2.277 -4.472 1.00 71.41 H new ATOM 0 HA CYS A 18 8.994 2.908 -4.408 1.00 72.14 H new ATOM 0 HB2 CYS A 18 11.333 3.452 -2.543 1.00 70.33 H new ATOM 0 HB3 CYS A 18 9.699 4.001 -2.226 1.00 70.33 H new ATOM 226 N LYS A 19 9.111 5.133 -5.485 1.00 61.04 N ATOM 227 CA LYS A 19 9.089 6.485 -6.030 1.00 2.42 C ATOM 228 C LYS A 19 8.918 7.516 -4.919 1.00 10.51 C ATOM 229 O LYS A 19 9.465 8.617 -4.991 1.00 14.01 O ATOM 230 CB LYS A 19 7.958 6.628 -7.051 1.00 64.11 C ATOM 231 CG LYS A 19 7.953 5.538 -8.109 1.00 22.22 C ATOM 232 CD LYS A 19 9.205 5.589 -8.968 1.00 63.42 C ATOM 233 CE LYS A 19 8.952 5.022 -10.357 1.00 14.41 C ATOM 234 NZ LYS A 19 9.031 3.535 -10.373 1.00 0.44 N ATOM 0 H LYS A 19 8.303 4.564 -5.738 1.00 61.04 H new ATOM 0 HA LYS A 19 10.043 6.665 -6.526 1.00 2.42 H new ATOM 0 HB2 LYS A 19 7.003 6.618 -6.526 1.00 64.11 H new ATOM 0 HB3 LYS A 19 8.042 7.598 -7.541 1.00 64.11 H new ATOM 0 HG2 LYS A 19 7.880 4.563 -7.628 1.00 22.22 H new ATOM 0 HG3 LYS A 19 7.072 5.648 -8.741 1.00 22.22 H new ATOM 0 HD2 LYS A 19 9.548 6.620 -9.052 1.00 63.42 H new ATOM 0 HD3 LYS A 19 10.003 5.026 -8.484 1.00 63.42 H new ATOM 0 HE2 LYS A 19 7.968 5.337 -10.704 1.00 14.41 H new ATOM 0 HE3 LYS A 19 9.682 5.432 -11.055 1.00 14.41 H new ATOM 0 HZ1 LYS A 19 8.853 3.188 -11.337 1.00 0.44 H new ATOM 0 HZ2 LYS A 19 9.978 3.234 -10.066 1.00 0.44 H new ATOM 0 HZ3 LYS A 19 8.317 3.142 -9.727 1.00 0.44 H new ATOM 248 N SER A 20 8.157 7.152 -3.892 1.00 10.22 N ATOM 249 CA SER A 20 7.912 8.047 -2.767 1.00 22.14 C ATOM 250 C SER A 20 9.226 8.519 -2.152 1.00 44.22 C ATOM 251 O SER A 20 9.342 9.661 -1.708 1.00 14.32 O ATOM 252 CB SER A 20 7.063 7.345 -1.705 1.00 50.20 C ATOM 253 OG SER A 20 7.083 8.060 -0.482 1.00 21.25 O ATOM 0 H SER A 20 7.699 6.244 -3.816 1.00 10.22 H new ATOM 0 HA SER A 20 7.371 8.917 -3.138 1.00 22.14 H new ATOM 0 HB2 SER A 20 6.036 7.252 -2.059 1.00 50.20 H new ATOM 0 HB3 SER A 20 7.438 6.334 -1.545 1.00 50.20 H new ATOM 0 HG SER A 20 6.532 7.592 0.180 1.00 21.25 H new ATOM 259 N SER A 21 10.215 7.631 -2.131 1.00 3.20 N ATOM 260 CA SER A 21 11.521 7.954 -1.568 1.00 10.50 C ATOM 261 C SER A 21 12.492 8.388 -2.662 1.00 1.01 C ATOM 262 O SER A 21 13.708 8.362 -2.474 1.00 2.13 O ATOM 263 CB SER A 21 12.088 6.749 -0.815 1.00 50.23 C ATOM 264 OG SER A 21 11.435 6.572 0.430 1.00 74.04 O ATOM 0 H SER A 21 10.137 6.682 -2.497 1.00 3.20 H new ATOM 0 HA SER A 21 11.394 8.782 -0.870 1.00 10.50 H new ATOM 0 HB2 SER A 21 11.972 5.850 -1.421 1.00 50.23 H new ATOM 0 HB3 SER A 21 13.157 6.888 -0.652 1.00 50.23 H new ATOM 0 HG SER A 21 11.814 5.795 0.891 1.00 74.04 H new ATOM 270 N SER A 22 11.945 8.786 -3.806 1.00 42.30 N ATOM 271 CA SER A 22 12.762 9.222 -4.933 1.00 12.23 C ATOM 272 C SER A 22 13.831 8.185 -5.262 1.00 3.01 C ATOM 273 O SER A 22 15.028 8.459 -5.168 1.00 5.03 O ATOM 274 CB SER A 22 13.419 10.568 -4.623 1.00 2.52 C ATOM 275 OG SER A 22 12.552 11.644 -4.939 1.00 3.03 O ATOM 0 H SER A 22 10.940 8.816 -3.977 1.00 42.30 H new ATOM 0 HA SER A 22 12.111 9.335 -5.800 1.00 12.23 H new ATOM 0 HB2 SER A 22 13.687 10.611 -3.567 1.00 2.52 H new ATOM 0 HB3 SER A 22 14.344 10.664 -5.191 1.00 2.52 H new ATOM 0 HG SER A 22 12.995 12.493 -4.730 1.00 3.03 H new ATOM 281 N LEU A 23 13.391 6.993 -5.648 1.00 71.22 N ATOM 282 CA LEU A 23 14.309 5.913 -5.992 1.00 60.40 C ATOM 283 C LEU A 23 14.162 5.518 -7.458 1.00 54.52 C ATOM 284 O LEU A 23 13.160 5.836 -8.099 1.00 2.41 O ATOM 285 CB LEU A 23 14.056 4.698 -5.098 1.00 21.34 C ATOM 286 CG LEU A 23 14.355 4.886 -3.610 1.00 30.41 C ATOM 287 CD1 LEU A 23 14.091 3.598 -2.846 1.00 25.54 C ATOM 288 CD2 LEU A 23 15.792 5.343 -3.408 1.00 43.13 C ATOM 0 H LEU A 23 12.404 6.750 -5.731 1.00 71.22 H new ATOM 0 HA LEU A 23 15.326 6.270 -5.831 1.00 60.40 H new ATOM 0 HB2 LEU A 23 13.011 4.405 -5.204 1.00 21.34 H new ATOM 0 HB3 LEU A 23 14.659 3.868 -5.467 1.00 21.34 H new ATOM 0 HG LEU A 23 13.691 5.658 -3.221 1.00 30.41 H new ATOM 0 HD11 LEU A 23 14.309 3.751 -1.789 1.00 25.54 H new ATOM 0 HD12 LEU A 23 13.045 3.313 -2.963 1.00 25.54 H new ATOM 0 HD13 LEU A 23 14.729 2.806 -3.237 1.00 25.54 H new ATOM 0 HD21 LEU A 23 15.987 5.472 -2.343 1.00 43.13 H new ATOM 0 HD22 LEU A 23 16.472 4.594 -3.813 1.00 43.13 H new ATOM 0 HD23 LEU A 23 15.948 6.291 -3.922 1.00 43.13 H new ATOM 300 N ALA A 24 15.165 4.822 -7.982 1.00 42.53 N ATOM 301 CA ALA A 24 15.145 4.381 -9.371 1.00 42.13 C ATOM 302 C ALA A 24 16.194 3.302 -9.620 1.00 0.34 C ATOM 303 O ALA A 24 17.229 3.263 -8.954 1.00 2.32 O ATOM 304 CB ALA A 24 15.369 5.562 -10.304 1.00 3.33 C ATOM 0 H ALA A 24 16.002 4.551 -7.465 1.00 42.53 H new ATOM 0 HA ALA A 24 14.164 3.952 -9.575 1.00 42.13 H new ATOM 0 HB1 ALA A 24 15.351 5.217 -11.338 1.00 3.33 H new ATOM 0 HB2 ALA A 24 14.580 6.299 -10.154 1.00 3.33 H new ATOM 0 HB3 ALA A 24 16.336 6.017 -10.090 1.00 3.33 H new ATOM 310 N CYS A 25 15.920 2.427 -10.581 1.00 53.22 N ATOM 311 CA CYS A 25 16.839 1.346 -10.917 1.00 53.41 C ATOM 312 C CYS A 25 17.746 1.745 -12.078 1.00 33.31 C ATOM 313 O CYS A 25 17.283 1.943 -13.201 1.00 72.22 O ATOM 314 CB CYS A 25 16.060 0.079 -11.276 1.00 14.42 C ATOM 315 SG CYS A 25 16.965 -1.467 -10.950 1.00 31.44 S ATOM 0 H CYS A 25 15.068 2.445 -11.142 1.00 53.22 H new ATOM 0 HA CYS A 25 17.461 1.147 -10.044 1.00 53.41 H new ATOM 0 HB2 CYS A 25 15.127 0.067 -10.713 1.00 14.42 H new ATOM 0 HB3 CYS A 25 15.794 0.116 -12.332 1.00 14.42 H new ATOM 320 N SER A 26 19.040 1.860 -11.798 1.00 31.32 N ATOM 321 CA SER A 26 20.012 2.238 -12.817 1.00 31.30 C ATOM 322 C SER A 26 20.683 1.003 -13.412 1.00 2.43 C ATOM 323 O SER A 26 20.998 0.049 -12.700 1.00 45.10 O ATOM 324 CB SER A 26 21.069 3.171 -12.223 1.00 31.42 C ATOM 325 OG SER A 26 21.378 4.226 -13.116 1.00 53.14 O ATOM 0 H SER A 26 19.440 1.697 -10.874 1.00 31.32 H new ATOM 0 HA SER A 26 19.482 2.761 -13.613 1.00 31.30 H new ATOM 0 HB2 SER A 26 20.707 3.582 -11.281 1.00 31.42 H new ATOM 0 HB3 SER A 26 21.973 2.605 -11.998 1.00 31.42 H new ATOM 0 HG SER A 26 22.327 4.184 -13.356 1.00 53.14 H new ATOM 331 N THR A 27 20.899 1.029 -14.723 1.00 42.03 N ATOM 332 CA THR A 27 21.531 -0.087 -15.416 1.00 5.33 C ATOM 333 C THR A 27 23.041 -0.083 -15.201 1.00 53.10 C ATOM 334 O THR A 27 23.752 -0.951 -15.706 1.00 24.41 O ATOM 335 CB THR A 27 21.239 -0.048 -16.928 1.00 3.24 C ATOM 336 OG1 THR A 27 19.920 0.458 -17.159 1.00 11.22 O ATOM 337 CG2 THR A 27 21.371 -1.434 -17.540 1.00 71.10 C ATOM 0 H THR A 27 20.645 1.811 -15.327 1.00 42.03 H new ATOM 0 HA THR A 27 21.109 -1.000 -14.996 1.00 5.33 H new ATOM 0 HB THR A 27 21.968 0.611 -17.400 1.00 3.24 H new ATOM 0 HG1 THR A 27 19.743 0.481 -18.123 1.00 11.22 H new ATOM 0 HG21 THR A 27 21.160 -1.382 -18.608 1.00 71.10 H new ATOM 0 HG22 THR A 27 22.385 -1.804 -17.388 1.00 71.10 H new ATOM 0 HG23 THR A 27 20.662 -2.111 -17.063 1.00 71.10 H new ATOM 345 N LYS A 28 23.524 0.899 -14.448 1.00 50.52 N ATOM 346 CA LYS A 28 24.949 1.016 -14.164 1.00 44.01 C ATOM 347 C LYS A 28 25.307 0.292 -12.870 1.00 42.01 C ATOM 348 O LYS A 28 26.246 -0.504 -12.832 1.00 33.43 O ATOM 349 CB LYS A 28 25.352 2.489 -14.065 1.00 12.22 C ATOM 350 CG LYS A 28 26.736 2.780 -14.617 1.00 64.03 C ATOM 351 CD LYS A 28 27.825 2.230 -13.711 1.00 62.23 C ATOM 352 CE LYS A 28 28.701 3.342 -13.154 1.00 31.52 C ATOM 353 NZ LYS A 28 29.993 3.449 -13.886 1.00 4.25 N ATOM 0 H LYS A 28 22.949 1.626 -14.023 1.00 50.52 H new ATOM 0 HA LYS A 28 25.496 0.551 -14.984 1.00 44.01 H new ATOM 0 HB2 LYS A 28 24.621 3.094 -14.602 1.00 12.22 H new ATOM 0 HB3 LYS A 28 25.315 2.798 -13.020 1.00 12.22 H new ATOM 0 HG2 LYS A 28 26.832 2.342 -15.610 1.00 64.03 H new ATOM 0 HG3 LYS A 28 26.865 3.856 -14.730 1.00 64.03 H new ATOM 0 HD2 LYS A 28 27.371 1.677 -12.889 1.00 62.23 H new ATOM 0 HD3 LYS A 28 28.441 1.524 -14.268 1.00 62.23 H new ATOM 0 HE2 LYS A 28 28.168 4.291 -13.217 1.00 31.52 H new ATOM 0 HE3 LYS A 28 28.896 3.156 -12.098 1.00 31.52 H new ATOM 0 HZ1 LYS A 28 30.561 4.218 -13.477 1.00 4.25 H new ATOM 0 HZ2 LYS A 28 30.514 2.552 -13.804 1.00 4.25 H new ATOM 0 HZ3 LYS A 28 29.808 3.652 -14.889 1.00 4.25 H new ATOM 367 N HIS A 29 24.553 0.573 -11.812 1.00 71.41 N ATOM 368 CA HIS A 29 24.790 -0.054 -10.516 1.00 72.15 C ATOM 369 C HIS A 29 23.782 -1.170 -10.260 1.00 73.34 C ATOM 370 O HIS A 29 24.011 -2.050 -9.430 1.00 60.23 O ATOM 371 CB HIS A 29 24.709 0.988 -9.400 1.00 63.42 C ATOM 372 CG HIS A 29 25.828 1.983 -9.428 1.00 21.00 C ATOM 373 ND1 HIS A 29 27.127 1.647 -9.746 1.00 71.34 N ATOM 374 CD2 HIS A 29 25.836 3.313 -9.176 1.00 63.14 C ATOM 375 CE1 HIS A 29 27.886 2.726 -9.688 1.00 11.43 C ATOM 376 NE2 HIS A 29 27.127 3.751 -9.344 1.00 52.23 N ATOM 0 H HIS A 29 23.773 1.230 -11.826 1.00 71.41 H new ATOM 0 HA HIS A 29 25.790 -0.487 -10.527 1.00 72.15 H new ATOM 0 HB2 HIS A 29 23.760 1.518 -9.477 1.00 63.42 H new ATOM 0 HB3 HIS A 29 24.711 0.478 -8.437 1.00 63.42 H new ATOM 0 HD2 HIS A 29 24.986 3.917 -8.895 1.00 63.14 H new ATOM 0 HE1 HIS A 29 28.947 2.764 -9.888 1.00 11.43 H new ATOM 0 HE2 HIS A 29 27.448 4.712 -9.223 1.00 52.23 H new ATOM 384 N LYS A 30 22.664 -1.128 -10.978 1.00 43.11 N ATOM 385 CA LYS A 30 21.621 -2.135 -10.830 1.00 35.11 C ATOM 386 C LYS A 30 21.082 -2.155 -9.403 1.00 24.22 C ATOM 387 O LYS A 30 21.201 -3.158 -8.699 1.00 70.21 O ATOM 388 CB LYS A 30 22.161 -3.518 -11.202 1.00 51.30 C ATOM 389 CG LYS A 30 22.071 -3.827 -12.686 1.00 53.34 C ATOM 390 CD LYS A 30 21.964 -5.321 -12.939 1.00 74.24 C ATOM 391 CE LYS A 30 23.301 -6.017 -12.740 1.00 21.51 C ATOM 392 NZ LYS A 30 23.170 -7.499 -12.806 1.00 22.44 N ATOM 0 H LYS A 30 22.458 -0.406 -11.669 1.00 43.11 H new ATOM 0 HA LYS A 30 20.804 -1.877 -11.505 1.00 35.11 H new ATOM 0 HB2 LYS A 30 23.202 -3.589 -10.887 1.00 51.30 H new ATOM 0 HB3 LYS A 30 21.608 -4.276 -10.647 1.00 51.30 H new ATOM 0 HG2 LYS A 30 21.204 -3.322 -13.112 1.00 53.34 H new ATOM 0 HG3 LYS A 30 22.951 -3.433 -13.195 1.00 53.34 H new ATOM 0 HD2 LYS A 30 21.224 -5.753 -12.265 1.00 74.24 H new ATOM 0 HD3 LYS A 30 21.610 -5.495 -13.955 1.00 74.24 H new ATOM 0 HE2 LYS A 30 24.003 -5.680 -13.503 1.00 21.51 H new ATOM 0 HE3 LYS A 30 23.719 -5.732 -11.774 1.00 21.51 H new ATOM 0 HZ1 LYS A 30 24.103 -7.937 -12.666 1.00 22.44 H new ATOM 0 HZ2 LYS A 30 22.520 -7.824 -12.062 1.00 22.44 H new ATOM 0 HZ3 LYS A 30 22.795 -7.773 -13.737 1.00 22.44 H new ATOM 406 N TRP A 31 20.490 -1.043 -8.983 1.00 43.13 N ATOM 407 CA TRP A 31 19.933 -0.934 -7.640 1.00 34.20 C ATOM 408 C TRP A 31 19.162 0.371 -7.474 1.00 45.24 C ATOM 409 O TRP A 31 19.343 1.312 -8.248 1.00 12.44 O ATOM 410 CB TRP A 31 21.046 -1.020 -6.595 1.00 30.02 C ATOM 411 CG TRP A 31 21.834 0.248 -6.461 1.00 33.15 C ATOM 412 CD1 TRP A 31 22.205 1.092 -7.467 1.00 43.45 C ATOM 413 CD2 TRP A 31 22.348 0.813 -5.250 1.00 10.22 C ATOM 414 NE1 TRP A 31 22.920 2.149 -6.956 1.00 33.34 N ATOM 415 CE2 TRP A 31 23.020 2.001 -5.597 1.00 43.35 C ATOM 416 CE3 TRP A 31 22.304 0.433 -3.906 1.00 22.21 C ATOM 417 CZ2 TRP A 31 23.643 2.808 -4.649 1.00 44.33 C ATOM 418 CZ3 TRP A 31 22.923 1.235 -2.966 1.00 64.32 C ATOM 419 CH2 TRP A 31 23.585 2.412 -3.341 1.00 20.31 C ATOM 0 H TRP A 31 20.383 -0.204 -9.553 1.00 43.13 H new ATOM 0 HA TRP A 31 19.241 -1.764 -7.493 1.00 34.20 H new ATOM 0 HB2 TRP A 31 20.609 -1.271 -5.629 1.00 30.02 H new ATOM 0 HB3 TRP A 31 21.722 -1.833 -6.860 1.00 30.02 H new ATOM 0 HD1 TRP A 31 21.971 0.950 -8.512 1.00 43.45 H new ATOM 0 HE1 TRP A 31 23.312 2.918 -7.499 1.00 33.34 H new ATOM 0 HE3 TRP A 31 21.795 -0.472 -3.607 1.00 22.21 H new ATOM 0 HZ2 TRP A 31 24.154 3.715 -4.936 1.00 44.33 H new ATOM 0 HZ3 TRP A 31 22.896 0.950 -1.925 1.00 64.32 H new ATOM 0 HH2 TRP A 31 24.058 3.018 -2.583 1.00 20.31 H new ATOM 430 N CYS A 32 18.304 0.422 -6.462 1.00 14.23 N ATOM 431 CA CYS A 32 17.505 1.612 -6.194 1.00 44.54 C ATOM 432 C CYS A 32 18.386 2.759 -5.706 1.00 53.43 C ATOM 433 O CYS A 32 18.680 2.868 -4.516 1.00 11.13 O ATOM 434 CB CYS A 32 16.426 1.305 -5.155 1.00 10.34 C ATOM 435 SG CYS A 32 15.278 -0.022 -5.644 1.00 41.12 S ATOM 0 H CYS A 32 18.144 -0.348 -5.813 1.00 14.23 H new ATOM 0 HA CYS A 32 17.026 1.915 -7.125 1.00 44.54 H new ATOM 0 HB2 CYS A 32 16.908 1.027 -4.218 1.00 10.34 H new ATOM 0 HB3 CYS A 32 15.854 2.213 -4.962 1.00 10.34 H new ATOM 440 N LYS A 33 18.803 3.614 -6.634 1.00 61.34 N ATOM 441 CA LYS A 33 19.648 4.754 -6.301 1.00 23.03 C ATOM 442 C LYS A 33 18.825 6.036 -6.219 1.00 24.44 C ATOM 443 O LYS A 33 17.886 6.232 -6.990 1.00 32.13 O ATOM 444 CB LYS A 33 20.759 4.914 -7.342 1.00 34.03 C ATOM 445 CG LYS A 33 20.254 4.912 -8.774 1.00 61.34 C ATOM 446 CD LYS A 33 21.089 5.821 -9.661 1.00 34.21 C ATOM 447 CE LYS A 33 22.533 5.349 -9.740 1.00 54.52 C ATOM 448 NZ LYS A 33 23.204 5.825 -10.981 1.00 40.53 N ATOM 0 H LYS A 33 18.569 3.538 -7.624 1.00 61.34 H new ATOM 0 HA LYS A 33 20.097 4.568 -5.325 1.00 23.03 H new ATOM 0 HB2 LYS A 33 21.290 5.847 -7.154 1.00 34.03 H new ATOM 0 HB3 LYS A 33 21.480 4.106 -7.219 1.00 34.03 H new ATOM 0 HG2 LYS A 33 20.278 3.896 -9.168 1.00 61.34 H new ATOM 0 HG3 LYS A 33 19.214 5.237 -8.794 1.00 61.34 H new ATOM 0 HD2 LYS A 33 20.659 5.849 -10.662 1.00 34.21 H new ATOM 0 HD3 LYS A 33 21.058 6.839 -9.272 1.00 34.21 H new ATOM 0 HE2 LYS A 33 23.081 5.709 -8.869 1.00 54.52 H new ATOM 0 HE3 LYS A 33 22.562 4.260 -9.706 1.00 54.52 H new ATOM 0 HZ1 LYS A 33 24.204 5.540 -10.966 1.00 40.53 H new ATOM 0 HZ2 LYS A 33 22.737 5.406 -11.811 1.00 40.53 H new ATOM 0 HZ3 LYS A 33 23.140 6.862 -11.035 1.00 40.53 H new ATOM 462 N TYR A 34 19.185 6.905 -5.281 1.00 42.10 N ATOM 463 CA TYR A 34 18.479 8.168 -5.098 1.00 62.41 C ATOM 464 C TYR A 34 18.520 9.004 -6.373 1.00 51.23 C ATOM 465 O TYR A 34 19.590 9.271 -6.919 1.00 10.11 O ATOM 466 CB TYR A 34 19.091 8.955 -3.939 1.00 4.15 C ATOM 467 CG TYR A 34 18.680 8.444 -2.576 1.00 44.40 C ATOM 468 CD1 TYR A 34 17.340 8.331 -2.230 1.00 74.22 C ATOM 469 CD2 TYR A 34 19.633 8.075 -1.635 1.00 23.43 C ATOM 470 CE1 TYR A 34 16.960 7.865 -0.986 1.00 53.52 C ATOM 471 CE2 TYR A 34 19.263 7.607 -0.389 1.00 34.22 C ATOM 472 CZ TYR A 34 17.925 7.505 -0.069 1.00 73.41 C ATOM 473 OH TYR A 34 17.550 7.039 1.171 1.00 44.24 O ATOM 0 H TYR A 34 19.961 6.758 -4.636 1.00 42.10 H new ATOM 0 HA TYR A 34 17.438 7.943 -4.866 1.00 62.41 H new ATOM 0 HB2 TYR A 34 20.177 8.918 -4.019 1.00 4.15 H new ATOM 0 HB3 TYR A 34 18.800 10.002 -4.028 1.00 4.15 H new ATOM 0 HD1 TYR A 34 16.582 8.612 -2.946 1.00 74.22 H new ATOM 0 HD2 TYR A 34 20.681 8.155 -1.882 1.00 23.43 H new ATOM 0 HE1 TYR A 34 15.913 7.783 -0.733 1.00 53.52 H new ATOM 0 HE2 TYR A 34 20.017 7.323 0.330 1.00 34.22 H new ATOM 0 HH TYR A 34 18.350 6.828 1.697 1.00 44.24 H new ATOM 483 N GLU A 35 17.345 9.415 -6.841 1.00 44.15 N ATOM 484 CA GLU A 35 17.246 10.221 -8.052 1.00 44.44 C ATOM 485 C GLU A 35 17.209 11.709 -7.714 1.00 72.11 C ATOM 486 O GLU A 35 16.212 12.215 -7.197 1.00 31.33 O ATOM 487 CB GLU A 35 15.997 9.836 -8.847 1.00 50.34 C ATOM 488 CG GLU A 35 16.275 8.871 -9.988 1.00 14.41 C ATOM 489 CD GLU A 35 16.383 9.570 -11.330 1.00 32.35 C ATOM 490 OE1 GLU A 35 17.396 10.265 -11.556 1.00 34.41 O ATOM 491 OE2 GLU A 35 15.456 9.422 -12.153 1.00 35.35 O ATOM 0 H GLU A 35 16.450 9.203 -6.400 1.00 44.15 H new ATOM 0 HA GLU A 35 18.129 10.026 -8.660 1.00 44.44 H new ATOM 0 HB2 GLU A 35 15.270 9.386 -8.171 1.00 50.34 H new ATOM 0 HB3 GLU A 35 15.540 10.740 -9.250 1.00 50.34 H new ATOM 0 HG2 GLU A 35 17.202 8.334 -9.787 1.00 14.41 H new ATOM 0 HG3 GLU A 35 15.479 8.128 -10.033 1.00 14.41 H new ATOM 498 N LEU A 36 18.302 12.404 -8.009 1.00 55.31 N ATOM 499 CA LEU A 36 18.395 13.834 -7.736 1.00 43.33 C ATOM 500 C LEU A 36 18.018 14.650 -8.969 1.00 64.30 C ATOM 501 O LEU A 36 18.114 15.877 -8.967 1.00 72.11 O ATOM 502 CB LEU A 36 19.812 14.196 -7.285 1.00 75.31 C ATOM 503 CG LEU A 36 20.125 13.963 -5.807 1.00 12.14 C ATOM 504 CD1 LEU A 36 20.545 12.521 -5.570 1.00 63.15 C ATOM 505 CD2 LEU A 36 21.209 14.921 -5.334 1.00 71.11 C ATOM 0 H LEU A 36 19.136 12.001 -8.437 1.00 55.31 H new ATOM 0 HA LEU A 36 17.693 14.072 -6.937 1.00 43.33 H new ATOM 0 HB2 LEU A 36 20.520 13.620 -7.881 1.00 75.31 H new ATOM 0 HB3 LEU A 36 19.986 15.248 -7.511 1.00 75.31 H new ATOM 0 HG LEU A 36 19.221 14.155 -5.230 1.00 12.14 H new ATOM 0 HD11 LEU A 36 20.764 12.375 -4.512 1.00 63.15 H new ATOM 0 HD12 LEU A 36 19.737 11.853 -5.869 1.00 63.15 H new ATOM 0 HD13 LEU A 36 21.436 12.300 -6.158 1.00 63.15 H new ATOM 0 HD21 LEU A 36 21.419 14.741 -4.280 1.00 71.11 H new ATOM 0 HD22 LEU A 36 22.116 14.761 -5.917 1.00 71.11 H new ATOM 0 HD23 LEU A 36 20.870 15.948 -5.466 1.00 71.11 H new TER 517 LEU A 36