USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -125:sc= 0.0686 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -96:sc= 1.23 USER MOD Single : A 12 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0532) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0883 K(o=-0.088,f=-0.73) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.650 2.792 0.352 1.00 34.35 N ATOM 2 CA CYS A 1 -3.357 2.120 0.296 1.00 42.12 C ATOM 3 C CYS A 1 -3.267 1.215 -0.928 1.00 74.43 C ATOM 4 O CYS A 1 -4.147 1.229 -1.789 1.00 72.54 O ATOM 5 CB CYS A 1 -3.127 1.303 1.568 1.00 60.32 C ATOM 6 SG CYS A 1 -2.184 2.171 2.843 1.00 11.10 S ATOM 0 H1 CYS A 1 -4.505 3.820 0.411 1.00 34.35 H new ATOM 0 H2 CYS A 1 -5.195 2.568 -0.505 1.00 34.35 H new ATOM 0 H3 CYS A 1 -5.174 2.468 1.190 1.00 34.35 H new ATOM 0 HA CYS A 1 -2.582 2.883 0.219 1.00 42.12 H new ATOM 0 HB2 CYS A 1 -4.093 1.013 1.980 1.00 60.32 H new ATOM 0 HB3 CYS A 1 -2.603 0.384 1.307 1.00 60.32 H new ATOM 0 HG CYS A 1 -2.044 1.399 3.880 1.00 11.10 H new ATOM 12 N PHE A 2 -2.198 0.429 -1.000 1.00 0.02 N ATOM 13 CA PHE A 2 -1.992 -0.482 -2.120 1.00 42.50 C ATOM 14 C PHE A 2 -1.756 0.292 -3.414 1.00 11.52 C ATOM 15 O PHE A 2 -1.848 1.521 -3.442 1.00 30.53 O ATOM 16 CB PHE A 2 -3.198 -1.409 -2.280 1.00 14.22 C ATOM 17 CG PHE A 2 -2.825 -2.829 -2.598 1.00 14.52 C ATOM 18 CD1 PHE A 2 -2.252 -3.641 -1.633 1.00 2.21 C ATOM 19 CD2 PHE A 2 -3.048 -3.351 -3.862 1.00 1.32 C ATOM 20 CE1 PHE A 2 -1.908 -4.948 -1.922 1.00 43.10 C ATOM 21 CE2 PHE A 2 -2.706 -4.657 -4.157 1.00 33.14 C ATOM 22 CZ PHE A 2 -2.134 -5.456 -3.186 1.00 34.20 C ATOM 0 H PHE A 2 -1.461 0.405 -0.296 1.00 0.02 H new ATOM 0 HA PHE A 2 -1.107 -1.082 -1.909 1.00 42.50 H new ATOM 0 HB2 PHE A 2 -3.783 -1.393 -1.360 1.00 14.22 H new ATOM 0 HB3 PHE A 2 -3.839 -1.024 -3.073 1.00 14.22 H new ATOM 0 HD1 PHE A 2 -2.072 -3.248 -0.643 1.00 2.21 H new ATOM 0 HD2 PHE A 2 -3.494 -2.730 -4.625 1.00 1.32 H new ATOM 0 HE1 PHE A 2 -1.463 -5.571 -1.160 1.00 43.10 H new ATOM 0 HE2 PHE A 2 -2.886 -5.053 -5.146 1.00 33.14 H new ATOM 0 HZ PHE A 2 -1.864 -6.476 -3.415 1.00 34.20 H new ATOM 32 N LEU A 3 -1.451 -0.434 -4.483 1.00 52.03 N ATOM 33 CA LEU A 3 -1.201 0.183 -5.781 1.00 53.14 C ATOM 34 C LEU A 3 -2.076 -0.446 -6.861 1.00 33.11 C ATOM 35 O LEU A 3 -1.598 -1.150 -7.750 1.00 44.15 O ATOM 36 CB LEU A 3 0.274 0.043 -6.159 1.00 64.12 C ATOM 37 CG LEU A 3 1.280 0.620 -5.162 1.00 61.23 C ATOM 38 CD1 LEU A 3 1.766 -0.460 -4.208 1.00 75.31 C ATOM 39 CD2 LEU A 3 2.454 1.253 -5.895 1.00 52.40 C ATOM 0 H LEU A 3 -1.371 -1.451 -4.477 1.00 52.03 H new ATOM 0 HA LEU A 3 -1.452 1.241 -5.706 1.00 53.14 H new ATOM 0 HB2 LEU A 3 0.495 -1.016 -6.296 1.00 64.12 H new ATOM 0 HB3 LEU A 3 0.429 0.528 -7.123 1.00 64.12 H new ATOM 0 HG LEU A 3 0.781 1.394 -4.579 1.00 61.23 H new ATOM 0 HD11 LEU A 3 2.481 -0.031 -3.506 1.00 75.31 H new ATOM 0 HD12 LEU A 3 0.918 -0.868 -3.658 1.00 75.31 H new ATOM 0 HD13 LEU A 3 2.248 -1.256 -4.775 1.00 75.31 H new ATOM 0 HD21 LEU A 3 3.160 1.658 -5.170 1.00 52.40 H new ATOM 0 HD22 LEU A 3 2.952 0.499 -6.504 1.00 52.40 H new ATOM 0 HD23 LEU A 3 2.092 2.056 -6.537 1.00 52.40 H new ATOM 51 N PRO A 4 -3.390 -0.186 -6.784 1.00 61.11 N ATOM 52 CA PRO A 4 -4.359 -0.715 -7.748 1.00 72.21 C ATOM 53 C PRO A 4 -4.214 -0.078 -9.126 1.00 1.54 C ATOM 54 O PRO A 4 -3.282 0.688 -9.372 1.00 2.43 O ATOM 55 CB PRO A 4 -5.711 -0.349 -7.129 1.00 63.44 C ATOM 56 CG PRO A 4 -5.427 0.836 -6.273 1.00 42.33 C ATOM 57 CD PRO A 4 -4.030 0.645 -5.750 1.00 70.35 C ATOM 0 HA PRO A 4 -4.226 -1.784 -7.914 1.00 72.21 H new ATOM 0 HB2 PRO A 4 -6.448 -0.115 -7.897 1.00 63.44 H new ATOM 0 HB3 PRO A 4 -6.114 -1.174 -6.542 1.00 63.44 H new ATOM 0 HG2 PRO A 4 -5.506 1.759 -6.847 1.00 42.33 H new ATOM 0 HG3 PRO A 4 -6.144 0.907 -5.455 1.00 42.33 H new ATOM 0 HD2 PRO A 4 -3.514 1.597 -5.623 1.00 70.35 H new ATOM 0 HD3 PRO A 4 -4.029 0.150 -4.779 1.00 70.35 H new ATOM 65 N LYS A 5 -5.141 -0.398 -10.021 1.00 55.35 N ATOM 66 CA LYS A 5 -5.119 0.145 -11.375 1.00 25.04 C ATOM 67 C LYS A 5 -6.373 0.967 -11.653 1.00 31.24 C ATOM 68 O LYS A 5 -6.897 0.961 -12.767 1.00 40.24 O ATOM 69 CB LYS A 5 -5.000 -0.987 -12.398 1.00 52.31 C ATOM 70 CG LYS A 5 -5.480 -2.330 -11.877 1.00 71.43 C ATOM 71 CD LYS A 5 -5.924 -3.241 -13.010 1.00 31.02 C ATOM 72 CE LYS A 5 -4.784 -3.527 -13.975 1.00 24.24 C ATOM 73 NZ LYS A 5 -5.062 -4.717 -14.826 1.00 15.22 N ATOM 0 H LYS A 5 -5.918 -1.031 -9.834 1.00 55.35 H new ATOM 0 HA LYS A 5 -4.252 0.799 -11.463 1.00 25.04 H new ATOM 0 HB2 LYS A 5 -5.575 -0.725 -13.286 1.00 52.31 H new ATOM 0 HB3 LYS A 5 -3.959 -1.078 -12.708 1.00 52.31 H new ATOM 0 HG2 LYS A 5 -4.679 -2.811 -11.315 1.00 71.43 H new ATOM 0 HG3 LYS A 5 -6.308 -2.178 -11.185 1.00 71.43 H new ATOM 0 HD2 LYS A 5 -6.298 -4.179 -12.599 1.00 31.02 H new ATOM 0 HD3 LYS A 5 -6.750 -2.777 -13.549 1.00 31.02 H new ATOM 0 HE2 LYS A 5 -4.619 -2.657 -14.610 1.00 24.24 H new ATOM 0 HE3 LYS A 5 -3.865 -3.690 -13.413 1.00 24.24 H new ATOM 0 HZ1 LYS A 5 -4.261 -4.878 -15.470 1.00 15.22 H new ATOM 0 HZ2 LYS A 5 -5.194 -5.553 -14.221 1.00 15.22 H new ATOM 0 HZ3 LYS A 5 -5.925 -4.552 -15.382 1.00 15.22 H new ATOM 87 N LEU A 6 -6.850 1.674 -10.634 1.00 25.53 N ATOM 88 CA LEU A 6 -8.042 2.502 -10.769 1.00 14.42 C ATOM 89 C LEU A 6 -8.014 3.288 -12.076 1.00 11.32 C ATOM 90 O LEU A 6 -9.042 3.459 -12.732 1.00 2.30 O ATOM 91 CB LEU A 6 -8.156 3.464 -9.585 1.00 11.04 C ATOM 92 CG LEU A 6 -9.229 3.128 -8.548 1.00 4.11 C ATOM 93 CD1 LEU A 6 -8.975 3.885 -7.253 1.00 71.42 C ATOM 94 CD2 LEU A 6 -10.614 3.447 -9.091 1.00 61.53 C ATOM 0 H LEU A 6 -6.429 1.690 -9.705 1.00 25.53 H new ATOM 0 HA LEU A 6 -8.911 1.844 -10.780 1.00 14.42 H new ATOM 0 HB2 LEU A 6 -7.191 3.503 -9.080 1.00 11.04 H new ATOM 0 HB3 LEU A 6 -8.354 4.463 -9.972 1.00 11.04 H new ATOM 0 HG LEU A 6 -9.181 2.060 -8.336 1.00 4.11 H new ATOM 0 HD11 LEU A 6 -9.748 3.634 -6.527 1.00 71.42 H new ATOM 0 HD12 LEU A 6 -7.999 3.607 -6.855 1.00 71.42 H new ATOM 0 HD13 LEU A 6 -8.996 4.957 -7.448 1.00 71.42 H new ATOM 0 HD21 LEU A 6 -11.365 3.202 -8.340 1.00 61.53 H new ATOM 0 HD22 LEU A 6 -10.675 4.508 -9.332 1.00 61.53 H new ATOM 0 HD23 LEU A 6 -10.796 2.860 -9.991 1.00 61.53 H new ATOM 106 N PHE A 7 -6.830 3.763 -12.449 1.00 74.24 N ATOM 107 CA PHE A 7 -6.668 4.530 -13.679 1.00 64.41 C ATOM 108 C PHE A 7 -5.642 3.873 -14.598 1.00 62.40 C ATOM 109 O PHE A 7 -5.482 4.270 -15.752 1.00 21.23 O ATOM 110 CB PHE A 7 -6.238 5.963 -13.358 1.00 61.34 C ATOM 111 CG PHE A 7 -6.832 6.988 -14.282 1.00 33.44 C ATOM 112 CD1 PHE A 7 -6.050 7.614 -15.238 1.00 72.04 C ATOM 113 CD2 PHE A 7 -8.173 7.325 -14.192 1.00 72.10 C ATOM 114 CE1 PHE A 7 -6.594 8.557 -16.090 1.00 12.32 C ATOM 115 CE2 PHE A 7 -8.723 8.267 -15.041 1.00 2.12 C ATOM 116 CZ PHE A 7 -7.932 8.885 -15.990 1.00 71.10 C ATOM 0 H PHE A 7 -5.969 3.630 -11.918 1.00 74.24 H new ATOM 0 HA PHE A 7 -7.629 4.553 -14.193 1.00 64.41 H new ATOM 0 HB2 PHE A 7 -6.525 6.199 -12.333 1.00 61.34 H new ATOM 0 HB3 PHE A 7 -5.151 6.027 -13.407 1.00 61.34 H new ATOM 0 HD1 PHE A 7 -5.003 7.363 -15.319 1.00 72.04 H new ATOM 0 HD2 PHE A 7 -8.795 6.846 -13.450 1.00 72.10 H new ATOM 0 HE1 PHE A 7 -5.974 9.037 -16.833 1.00 12.32 H new ATOM 0 HE2 PHE A 7 -9.770 8.520 -14.962 1.00 2.12 H new ATOM 0 HZ PHE A 7 -8.359 9.623 -16.653 1.00 71.10 H new ATOM 126 N ALA A 8 -4.949 2.865 -14.077 1.00 1.31 N ATOM 127 CA ALA A 8 -3.940 2.152 -14.850 1.00 23.13 C ATOM 128 C ALA A 8 -4.585 1.268 -15.912 1.00 21.14 C ATOM 129 O ALA A 8 -3.989 0.997 -16.954 1.00 72.35 O ATOM 130 CB ALA A 8 -3.062 1.318 -13.929 1.00 5.15 C ATOM 0 H ALA A 8 -5.068 2.524 -13.123 1.00 1.31 H new ATOM 0 HA ALA A 8 -3.318 2.890 -15.357 1.00 23.13 H new ATOM 0 HB1 ALA A 8 -2.313 0.791 -14.520 1.00 5.15 H new ATOM 0 HB2 ALA A 8 -2.565 1.970 -13.211 1.00 5.15 H new ATOM 0 HB3 ALA A 8 -3.678 0.594 -13.396 1.00 5.15 H new ATOM 136 N LYS A 9 -5.806 0.820 -15.640 1.00 0.11 N ATOM 137 CA LYS A 9 -6.533 -0.033 -16.572 1.00 34.32 C ATOM 138 C LYS A 9 -7.349 0.803 -17.553 1.00 4.12 C ATOM 139 O LYS A 9 -7.525 0.422 -18.710 1.00 44.35 O ATOM 140 CB LYS A 9 -7.456 -0.987 -15.809 1.00 1.43 C ATOM 141 CG LYS A 9 -8.449 -0.278 -14.904 1.00 1.10 C ATOM 142 CD LYS A 9 -9.877 -0.703 -15.202 1.00 40.24 C ATOM 143 CE LYS A 9 -10.709 -0.790 -13.932 1.00 75.05 C ATOM 144 NZ LYS A 9 -11.928 -1.624 -14.124 1.00 54.35 N ATOM 0 H LYS A 9 -6.313 1.034 -14.781 1.00 0.11 H new ATOM 0 HA LYS A 9 -5.804 -0.615 -17.136 1.00 34.32 H new ATOM 0 HB2 LYS A 9 -8.003 -1.600 -16.525 1.00 1.43 H new ATOM 0 HB3 LYS A 9 -6.849 -1.664 -15.208 1.00 1.43 H new ATOM 0 HG2 LYS A 9 -8.213 -0.496 -13.862 1.00 1.10 H new ATOM 0 HG3 LYS A 9 -8.355 0.800 -15.033 1.00 1.10 H new ATOM 0 HD2 LYS A 9 -10.334 0.009 -15.889 1.00 40.24 H new ATOM 0 HD3 LYS A 9 -9.873 -1.671 -15.702 1.00 40.24 H new ATOM 0 HE2 LYS A 9 -10.104 -1.211 -13.129 1.00 75.05 H new ATOM 0 HE3 LYS A 9 -11.000 0.213 -13.619 1.00 75.05 H new ATOM 0 HZ1 LYS A 9 -12.468 -1.659 -13.236 1.00 54.35 H new ATOM 0 HZ2 LYS A 9 -12.518 -1.209 -14.873 1.00 54.35 H new ATOM 0 HZ3 LYS A 9 -11.650 -2.588 -14.398 1.00 54.35 H new ATOM 158 N ILE A 10 -7.842 1.944 -17.083 1.00 31.21 N ATOM 159 CA ILE A 10 -8.636 2.834 -17.920 1.00 40.52 C ATOM 160 C ILE A 10 -7.760 3.563 -18.933 1.00 45.03 C ATOM 161 O ILE A 10 -8.222 3.949 -20.008 1.00 25.32 O ATOM 162 CB ILE A 10 -9.396 3.873 -17.075 1.00 2.54 C ATOM 163 CG1 ILE A 10 -8.478 5.046 -16.722 1.00 30.32 C ATOM 164 CG2 ILE A 10 -9.948 3.228 -15.813 1.00 30.44 C ATOM 165 CD1 ILE A 10 -8.533 6.179 -17.723 1.00 21.43 C ATOM 0 H ILE A 10 -7.705 2.273 -16.127 1.00 31.21 H new ATOM 0 HA ILE A 10 -9.357 2.210 -18.448 1.00 40.52 H new ATOM 0 HB ILE A 10 -10.232 4.254 -17.661 1.00 2.54 H new ATOM 0 HG12 ILE A 10 -8.751 5.428 -15.738 1.00 30.32 H new ATOM 0 HG13 ILE A 10 -7.452 4.685 -16.650 1.00 30.32 H new ATOM 0 HG21 ILE A 10 -10.482 3.975 -15.226 1.00 30.44 H new ATOM 0 HG22 ILE A 10 -10.631 2.423 -16.085 1.00 30.44 H new ATOM 0 HG23 ILE A 10 -9.126 2.823 -15.222 1.00 30.44 H new ATOM 0 HD11 ILE A 10 -7.858 6.975 -17.409 1.00 21.43 H new ATOM 0 HD12 ILE A 10 -8.231 5.813 -18.704 1.00 21.43 H new ATOM 0 HD13 ILE A 10 -9.550 6.567 -17.778 1.00 21.43 H new ATOM 177 N THR A 11 -6.490 3.747 -18.585 1.00 2.51 N ATOM 178 CA THR A 11 -5.547 4.429 -19.463 1.00 75.13 C ATOM 179 C THR A 11 -4.942 3.463 -20.475 1.00 63.11 C ATOM 180 O THR A 11 -4.314 2.471 -20.104 1.00 4.34 O ATOM 181 CB THR A 11 -4.412 5.094 -18.662 1.00 33.40 C ATOM 182 OG1 THR A 11 -3.852 4.156 -17.737 1.00 25.34 O ATOM 183 CG2 THR A 11 -4.923 6.313 -17.909 1.00 73.22 C ATOM 0 H THR A 11 -6.091 3.433 -17.701 1.00 2.51 H new ATOM 0 HA THR A 11 -6.108 5.200 -19.991 1.00 75.13 H new ATOM 0 HB THR A 11 -3.642 5.417 -19.363 1.00 33.40 H new ATOM 0 HG1 THR A 11 -4.263 4.280 -16.856 1.00 25.34 H new ATOM 0 HG21 THR A 11 -4.104 6.766 -17.351 1.00 73.22 H new ATOM 0 HG22 THR A 11 -5.323 7.038 -18.618 1.00 73.22 H new ATOM 0 HG23 THR A 11 -5.709 6.010 -17.218 1.00 73.22 H new ATOM 191 N LYS A 12 -5.133 3.758 -21.756 1.00 54.33 N ATOM 192 CA LYS A 12 -4.604 2.917 -22.823 1.00 53.23 C ATOM 193 C LYS A 12 -3.643 3.703 -23.710 1.00 30.15 C ATOM 194 O LYS A 12 -3.326 3.284 -24.823 1.00 42.41 O ATOM 195 CB LYS A 12 -5.747 2.351 -23.669 1.00 14.30 C ATOM 196 CG LYS A 12 -6.825 3.370 -23.994 1.00 55.54 C ATOM 197 CD LYS A 12 -6.339 4.392 -25.009 1.00 74.32 C ATOM 198 CE LYS A 12 -7.356 4.600 -26.121 1.00 12.31 C ATOM 199 NZ LYS A 12 -7.454 3.412 -27.013 1.00 34.00 N ATOM 0 H LYS A 12 -5.651 4.574 -22.081 1.00 54.33 H new ATOM 0 HA LYS A 12 -4.057 2.093 -22.364 1.00 53.23 H new ATOM 0 HB2 LYS A 12 -5.339 1.957 -24.600 1.00 14.30 H new ATOM 0 HB3 LYS A 12 -6.199 1.512 -23.139 1.00 14.30 H new ATOM 0 HG2 LYS A 12 -7.705 2.858 -24.384 1.00 55.54 H new ATOM 0 HG3 LYS A 12 -7.132 3.880 -23.081 1.00 55.54 H new ATOM 0 HD2 LYS A 12 -6.147 5.341 -24.508 1.00 74.32 H new ATOM 0 HD3 LYS A 12 -5.393 4.060 -25.437 1.00 74.32 H new ATOM 0 HE2 LYS A 12 -8.333 4.808 -25.685 1.00 12.31 H new ATOM 0 HE3 LYS A 12 -7.077 5.474 -26.710 1.00 12.31 H new ATOM 0 HZ1 LYS A 12 -7.967 3.670 -27.880 1.00 34.00 H new ATOM 0 HZ2 LYS A 12 -6.499 3.084 -27.261 1.00 34.00 H new ATOM 0 HZ3 LYS A 12 -7.965 2.651 -26.522 1.00 34.00 H new ATOM 213 N LYS A 13 -3.181 4.843 -23.208 1.00 11.31 N ATOM 214 CA LYS A 13 -2.254 5.687 -23.952 1.00 64.01 C ATOM 215 C LYS A 13 -0.836 5.550 -23.406 1.00 41.31 C ATOM 216 O LYS A 13 0.035 4.969 -24.053 1.00 13.45 O ATOM 217 CB LYS A 13 -2.698 7.150 -23.887 1.00 22.04 C ATOM 218 CG LYS A 13 -4.126 7.331 -23.403 1.00 73.22 C ATOM 219 CD LYS A 13 -4.650 8.722 -23.719 1.00 72.35 C ATOM 220 CE LYS A 13 -5.168 8.811 -25.147 1.00 35.23 C ATOM 221 NZ LYS A 13 -6.286 9.787 -25.271 1.00 11.01 N ATOM 0 H LYS A 13 -3.434 5.204 -22.288 1.00 11.31 H new ATOM 0 HA LYS A 13 -2.258 5.359 -24.991 1.00 64.01 H new ATOM 0 HB2 LYS A 13 -2.027 7.696 -23.224 1.00 22.04 H new ATOM 0 HB3 LYS A 13 -2.600 7.595 -24.877 1.00 22.04 H new ATOM 0 HG2 LYS A 13 -4.767 6.585 -23.872 1.00 73.22 H new ATOM 0 HG3 LYS A 13 -4.171 7.160 -22.327 1.00 73.22 H new ATOM 0 HD2 LYS A 13 -5.450 8.977 -23.024 1.00 72.35 H new ATOM 0 HD3 LYS A 13 -3.855 9.453 -23.573 1.00 72.35 H new ATOM 0 HE2 LYS A 13 -4.355 9.104 -25.811 1.00 35.23 H new ATOM 0 HE3 LYS A 13 -5.507 7.827 -25.473 1.00 35.23 H new ATOM 0 HZ1 LYS A 13 -6.611 9.819 -26.258 1.00 11.01 H new ATOM 0 HZ2 LYS A 13 -7.072 9.494 -24.657 1.00 11.01 H new ATOM 0 HZ3 LYS A 13 -5.956 10.731 -24.985 1.00 11.01 H new ATOM 235 N ASN A 14 -0.612 6.088 -22.211 1.00 53.24 N ATOM 236 CA ASN A 14 0.700 6.025 -21.578 1.00 70.03 C ATOM 237 C ASN A 14 1.114 4.578 -21.327 1.00 52.14 C ATOM 238 O ASN A 14 2.292 4.285 -21.127 1.00 21.11 O ATOM 239 CB ASN A 14 0.691 6.801 -20.259 1.00 72.44 C ATOM 240 CG ASN A 14 1.578 8.029 -20.305 1.00 45.31 C ATOM 241 OD1 ASN A 14 1.734 8.658 -21.352 1.00 61.32 O ATOM 242 ND2 ASN A 14 2.166 8.377 -19.166 1.00 51.31 N ATOM 0 H ASN A 14 -1.322 6.572 -21.662 1.00 53.24 H new ATOM 0 HA ASN A 14 1.424 6.479 -22.254 1.00 70.03 H new ATOM 0 HB2 ASN A 14 -0.330 7.102 -20.025 1.00 72.44 H new ATOM 0 HB3 ASN A 14 1.023 6.146 -19.453 1.00 72.44 H new ATOM 0 HD21 ASN A 14 2.775 9.195 -19.136 1.00 51.31 H new ATOM 0 HD22 ASN A 14 2.008 7.827 -18.322 1.00 51.31 H new ATOM 249 N MET A 15 0.136 3.678 -21.341 1.00 22.01 N ATOM 250 CA MET A 15 0.399 2.261 -21.117 1.00 2.23 C ATOM 251 C MET A 15 1.372 1.717 -22.159 1.00 14.34 C ATOM 252 O MET A 15 2.394 1.123 -21.817 1.00 14.22 O ATOM 253 CB MET A 15 -0.907 1.465 -21.157 1.00 2.54 C ATOM 254 CG MET A 15 -0.763 0.037 -20.658 1.00 73.44 C ATOM 255 SD MET A 15 -1.629 -0.247 -19.102 1.00 51.33 S ATOM 256 CE MET A 15 -1.817 -2.028 -19.139 1.00 4.45 C ATOM 0 H MET A 15 -0.845 3.904 -21.505 1.00 22.01 H new ATOM 0 HA MET A 15 0.852 2.153 -20.131 1.00 2.23 H new ATOM 0 HB2 MET A 15 -1.655 1.979 -20.553 1.00 2.54 H new ATOM 0 HB3 MET A 15 -1.281 1.448 -22.181 1.00 2.54 H new ATOM 0 HG2 MET A 15 -1.148 -0.648 -21.413 1.00 73.44 H new ATOM 0 HG3 MET A 15 0.294 -0.193 -20.528 1.00 73.44 H new ATOM 0 HE1 MET A 15 -2.337 -2.358 -18.240 1.00 4.45 H new ATOM 0 HE2 MET A 15 -2.395 -2.315 -20.018 1.00 4.45 H new ATOM 0 HE3 MET A 15 -0.834 -2.497 -19.182 1.00 4.45 H new ATOM 266 N ALA A 16 1.046 1.924 -23.430 1.00 41.34 N ATOM 267 CA ALA A 16 1.892 1.456 -24.521 1.00 52.13 C ATOM 268 C ALA A 16 3.123 2.342 -24.681 1.00 31.24 C ATOM 269 O ALA A 16 3.960 2.107 -25.552 1.00 44.24 O ATOM 270 CB ALA A 16 1.101 1.410 -25.820 1.00 54.32 C ATOM 0 H ALA A 16 0.202 2.413 -23.730 1.00 41.34 H new ATOM 0 HA ALA A 16 2.231 0.449 -24.278 1.00 52.13 H new ATOM 0 HB1 ALA A 16 1.745 1.059 -26.626 1.00 54.32 H new ATOM 0 HB2 ALA A 16 0.257 0.730 -25.708 1.00 54.32 H new ATOM 0 HB3 ALA A 16 0.734 2.408 -26.058 1.00 54.32 H new ATOM 276 N HIS A 17 3.227 3.361 -23.834 1.00 15.14 N ATOM 277 CA HIS A 17 4.356 4.283 -23.881 1.00 22.51 C ATOM 278 C HIS A 17 5.332 4.005 -22.741 1.00 71.12 C ATOM 279 O HIS A 17 6.485 4.435 -22.780 1.00 60.02 O ATOM 280 CB HIS A 17 3.865 5.729 -23.807 1.00 24.34 C ATOM 281 CG HIS A 17 4.111 6.510 -25.061 1.00 22.33 C ATOM 282 ND1 HIS A 17 3.206 7.415 -25.573 1.00 2.31 N ATOM 283 CD2 HIS A 17 5.169 6.518 -25.906 1.00 13.14 C ATOM 284 CE1 HIS A 17 3.696 7.946 -26.679 1.00 74.55 C ATOM 285 NE2 HIS A 17 4.886 7.418 -26.903 1.00 52.22 N ATOM 0 H HIS A 17 2.543 3.569 -23.107 1.00 15.14 H new ATOM 0 HA HIS A 17 4.877 4.133 -24.827 1.00 22.51 H new ATOM 0 HB2 HIS A 17 2.797 5.731 -23.591 1.00 24.34 H new ATOM 0 HB3 HIS A 17 4.359 6.230 -22.974 1.00 24.34 H new ATOM 0 HD2 HIS A 17 6.068 5.927 -25.813 1.00 13.14 H new ATOM 0 HE1 HIS A 17 3.207 8.686 -27.295 1.00 74.55 H new ATOM 0 HE2 HIS A 17 5.496 7.643 -27.689 1.00 52.22 H new ATOM 293 N ILE A 18 4.861 3.285 -21.728 1.00 65.14 N ATOM 294 CA ILE A 18 5.693 2.950 -20.579 1.00 13.33 C ATOM 295 C ILE A 18 7.004 2.307 -21.017 1.00 42.41 C ATOM 296 O ILE A 18 8.063 2.586 -20.453 1.00 74.32 O ATOM 297 CB ILE A 18 4.963 1.996 -19.615 1.00 60.11 C ATOM 298 CG1 ILE A 18 4.784 0.621 -20.262 1.00 44.04 C ATOM 299 CG2 ILE A 18 3.616 2.577 -19.213 1.00 52.11 C ATOM 300 CD1 ILE A 18 3.722 -0.226 -19.598 1.00 31.20 C ATOM 0 H ILE A 18 3.909 2.923 -21.680 1.00 65.14 H new ATOM 0 HA ILE A 18 5.906 3.885 -20.061 1.00 13.33 H new ATOM 0 HB ILE A 18 5.569 1.878 -18.716 1.00 60.11 H new ATOM 0 HG12 ILE A 18 4.527 0.754 -21.313 1.00 44.04 H new ATOM 0 HG13 ILE A 18 5.734 0.088 -20.231 1.00 44.04 H new ATOM 0 HG21 ILE A 18 3.113 1.891 -18.532 1.00 52.11 H new ATOM 0 HG22 ILE A 18 3.767 3.536 -18.717 1.00 52.11 H new ATOM 0 HG23 ILE A 18 3.002 2.721 -20.102 1.00 52.11 H new ATOM 0 HD11 ILE A 18 3.650 -1.186 -20.109 1.00 31.20 H new ATOM 0 HD12 ILE A 18 3.988 -0.390 -18.554 1.00 31.20 H new ATOM 0 HD13 ILE A 18 2.762 0.287 -19.652 1.00 31.20 H new ATOM 312 N ARG A 19 6.927 1.448 -22.027 1.00 74.45 N ATOM 313 CA ARG A 19 8.108 0.765 -22.542 1.00 53.45 C ATOM 314 C ARG A 19 8.429 1.229 -23.960 1.00 54.52 C ATOM 315 O ARG A 19 8.785 2.387 -24.179 1.00 4.31 O ATOM 316 CB ARG A 19 7.895 -0.750 -22.526 1.00 45.50 C ATOM 317 CG ARG A 19 8.208 -1.394 -21.185 1.00 50.23 C ATOM 318 CD ARG A 19 7.302 -2.584 -20.915 1.00 34.44 C ATOM 319 NE ARG A 19 7.800 -3.414 -19.821 1.00 32.11 N ATOM 320 CZ ARG A 19 7.041 -4.266 -19.140 1.00 0.41 C ATOM 321 NH1 ARG A 19 5.756 -4.399 -19.439 1.00 63.30 N ATOM 322 NH2 ARG A 19 7.567 -4.986 -18.158 1.00 3.13 N ATOM 0 H ARG A 19 6.059 1.208 -22.506 1.00 74.45 H new ATOM 0 HA ARG A 19 8.951 1.013 -21.897 1.00 53.45 H new ATOM 0 HB2 ARG A 19 6.860 -0.966 -22.791 1.00 45.50 H new ATOM 0 HB3 ARG A 19 8.522 -1.205 -23.293 1.00 45.50 H new ATOM 0 HG2 ARG A 19 9.249 -1.717 -21.169 1.00 50.23 H new ATOM 0 HG3 ARG A 19 8.090 -0.658 -20.390 1.00 50.23 H new ATOM 0 HD2 ARG A 19 6.300 -2.229 -20.674 1.00 34.44 H new ATOM 0 HD3 ARG A 19 7.218 -3.188 -21.819 1.00 34.44 H new ATOM 0 HE ARG A 19 8.784 -3.335 -19.566 1.00 32.11 H new ATOM 0 HH11 ARG A 19 5.348 -3.847 -20.193 1.00 63.30 H new ATOM 0 HH12 ARG A 19 5.176 -5.054 -18.915 1.00 63.30 H new ATOM 0 HH21 ARG A 19 8.555 -4.886 -17.925 1.00 3.13 H new ATOM 0 HH22 ARG A 19 6.984 -5.640 -17.636 1.00 3.13 H new TER 336 ARG A 19