USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=2 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+ 180:sc= 0 (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 -78:sc= 1.21 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.802 -1.786 -7.616 1.00 35.41 N ATOM 2 CA CYS A 1 2.578 -1.267 -8.217 1.00 44.23 C ATOM 3 C CYS A 1 1.489 -1.088 -7.165 1.00 73.12 C ATOM 4 O CYS A 1 1.209 0.029 -6.729 1.00 71.15 O ATOM 5 CB CYS A 1 2.089 -2.205 -9.321 1.00 64.52 C ATOM 6 SG CYS A 1 2.152 -1.489 -10.980 1.00 74.43 S ATOM 0 H1 CYS A 1 4.529 -1.900 -8.351 1.00 35.41 H new ATOM 0 H2 CYS A 1 4.142 -1.121 -6.892 1.00 35.41 H new ATOM 0 H3 CYS A 1 3.609 -2.708 -7.175 1.00 35.41 H new ATOM 0 HA CYS A 1 2.801 -0.293 -8.652 1.00 44.23 H new ATOM 0 HB2 CYS A 1 2.692 -3.113 -9.306 1.00 64.52 H new ATOM 0 HB3 CYS A 1 1.063 -2.501 -9.103 1.00 64.52 H new ATOM 0 HG CYS A 1 1.721 -2.359 -11.845 1.00 74.43 H new ATOM 12 N PHE A 2 0.875 -2.196 -6.762 1.00 43.11 N ATOM 13 CA PHE A 2 -0.186 -2.162 -5.763 1.00 12.31 C ATOM 14 C PHE A 2 -1.248 -1.130 -6.133 1.00 33.42 C ATOM 15 O PHE A 2 -1.254 -0.600 -7.244 1.00 55.14 O ATOM 16 CB PHE A 2 0.393 -1.842 -4.383 1.00 41.43 C ATOM 17 CG PHE A 2 1.571 -2.698 -4.014 1.00 54.22 C ATOM 18 CD1 PHE A 2 2.722 -2.129 -3.494 1.00 51.22 C ATOM 19 CD2 PHE A 2 1.526 -4.072 -4.188 1.00 3.22 C ATOM 20 CE1 PHE A 2 3.807 -2.914 -3.153 1.00 42.11 C ATOM 21 CE2 PHE A 2 2.608 -4.862 -3.848 1.00 42.12 C ATOM 22 CZ PHE A 2 3.750 -4.282 -3.331 1.00 64.24 C ATOM 0 H PHE A 2 1.094 -3.128 -7.112 1.00 43.11 H new ATOM 0 HA PHE A 2 -0.654 -3.146 -5.733 1.00 12.31 H new ATOM 0 HB2 PHE A 2 0.693 -0.794 -4.358 1.00 41.43 H new ATOM 0 HB3 PHE A 2 -0.387 -1.968 -3.632 1.00 41.43 H new ATOM 0 HD1 PHE A 2 2.772 -1.059 -3.353 1.00 51.22 H new ATOM 0 HD2 PHE A 2 0.636 -4.530 -4.594 1.00 3.22 H new ATOM 0 HE1 PHE A 2 4.698 -2.458 -2.748 1.00 42.11 H new ATOM 0 HE2 PHE A 2 2.561 -5.932 -3.986 1.00 42.12 H new ATOM 0 HZ PHE A 2 4.597 -4.898 -3.066 1.00 64.24 H new ATOM 32 N LEU A 3 -2.146 -0.852 -5.194 1.00 4.52 N ATOM 33 CA LEU A 3 -3.214 0.116 -5.420 1.00 21.13 C ATOM 34 C LEU A 3 -4.141 -0.348 -6.539 1.00 45.51 C ATOM 35 O LEU A 3 -3.788 -1.195 -7.360 1.00 4.23 O ATOM 36 CB LEU A 3 -2.625 1.485 -5.764 1.00 24.11 C ATOM 37 CG LEU A 3 -2.722 2.551 -4.672 1.00 53.44 C ATOM 38 CD1 LEU A 3 -1.414 2.649 -3.903 1.00 33.12 C ATOM 39 CD2 LEU A 3 -3.090 3.899 -5.275 1.00 53.32 C ATOM 0 H LEU A 3 -2.156 -1.283 -4.270 1.00 4.52 H new ATOM 0 HA LEU A 3 -3.796 0.199 -4.502 1.00 21.13 H new ATOM 0 HB2 LEU A 3 -1.574 1.352 -6.022 1.00 24.11 H new ATOM 0 HB3 LEU A 3 -3.127 1.860 -6.656 1.00 24.11 H new ATOM 0 HG LEU A 3 -3.508 2.259 -3.975 1.00 53.44 H new ATOM 0 HD11 LEU A 3 -1.503 3.413 -3.130 1.00 33.12 H new ATOM 0 HD12 LEU A 3 -1.192 1.688 -3.439 1.00 33.12 H new ATOM 0 HD13 LEU A 3 -0.609 2.917 -4.587 1.00 33.12 H new ATOM 0 HD21 LEU A 3 -3.155 4.646 -4.484 1.00 53.32 H new ATOM 0 HD22 LEU A 3 -2.326 4.197 -5.994 1.00 53.32 H new ATOM 0 HD23 LEU A 3 -4.053 3.821 -5.780 1.00 53.32 H new ATOM 51 N PRO A 4 -5.354 0.222 -6.577 1.00 35.34 N ATOM 52 CA PRO A 4 -6.356 -0.116 -7.592 1.00 40.45 C ATOM 53 C PRO A 4 -5.969 0.389 -8.978 1.00 43.13 C ATOM 54 O PRO A 4 -4.939 1.042 -9.147 1.00 42.24 O ATOM 55 CB PRO A 4 -7.617 0.596 -7.097 1.00 53.33 C ATOM 56 CG PRO A 4 -7.113 1.727 -6.269 1.00 14.41 C ATOM 57 CD PRO A 4 -5.843 1.239 -5.630 1.00 63.13 C ATOM 0 HA PRO A 4 -6.475 -1.194 -7.704 1.00 40.45 H new ATOM 0 HB2 PRO A 4 -8.222 0.954 -7.930 1.00 53.33 H new ATOM 0 HB3 PRO A 4 -8.246 -0.074 -6.511 1.00 53.33 H new ATOM 0 HG2 PRO A 4 -6.927 2.608 -6.884 1.00 14.41 H new ATOM 0 HG3 PRO A 4 -7.845 2.014 -5.514 1.00 14.41 H new ATOM 0 HD2 PRO A 4 -5.122 2.046 -5.500 1.00 63.13 H new ATOM 0 HD3 PRO A 4 -6.027 0.814 -4.643 1.00 63.13 H new ATOM 65 N LYS A 5 -6.800 0.083 -9.968 1.00 75.12 N ATOM 66 CA LYS A 5 -6.547 0.507 -11.340 1.00 61.30 C ATOM 67 C LYS A 5 -7.664 1.414 -11.845 1.00 12.35 C ATOM 68 O LYS A 5 -8.035 1.365 -13.018 1.00 54.50 O ATOM 69 CB LYS A 5 -6.413 -0.712 -12.256 1.00 21.24 C ATOM 70 CG LYS A 5 -7.094 -1.957 -11.714 1.00 65.41 C ATOM 71 CD LYS A 5 -7.480 -2.912 -12.831 1.00 54.03 C ATOM 72 CE LYS A 5 -6.261 -3.385 -13.608 1.00 1.23 C ATOM 73 NZ LYS A 5 -6.601 -4.474 -14.564 1.00 64.24 N ATOM 0 H LYS A 5 -7.656 -0.458 -9.846 1.00 75.12 H new ATOM 0 HA LYS A 5 -5.613 1.069 -11.353 1.00 61.30 H new ATOM 0 HB2 LYS A 5 -6.836 -0.472 -13.231 1.00 21.24 H new ATOM 0 HB3 LYS A 5 -5.355 -0.925 -12.411 1.00 21.24 H new ATOM 0 HG2 LYS A 5 -6.427 -2.463 -11.016 1.00 65.41 H new ATOM 0 HG3 LYS A 5 -7.985 -1.671 -11.154 1.00 65.41 H new ATOM 0 HD2 LYS A 5 -8.001 -3.772 -12.411 1.00 54.03 H new ATOM 0 HD3 LYS A 5 -8.176 -2.418 -13.509 1.00 54.03 H new ATOM 0 HE2 LYS A 5 -5.829 -2.545 -14.153 1.00 1.23 H new ATOM 0 HE3 LYS A 5 -5.501 -3.738 -12.911 1.00 1.23 H new ATOM 0 HZ1 LYS A 5 -5.744 -4.769 -15.074 1.00 64.24 H new ATOM 0 HZ2 LYS A 5 -6.989 -5.285 -14.042 1.00 64.24 H new ATOM 0 HZ3 LYS A 5 -7.308 -4.130 -15.245 1.00 64.24 H new ATOM 87 N LEU A 6 -8.196 2.242 -10.952 1.00 43.42 N ATOM 88 CA LEU A 6 -9.270 3.163 -11.308 1.00 11.05 C ATOM 89 C LEU A 6 -8.990 3.836 -12.647 1.00 60.35 C ATOM 90 O LEU A 6 -9.900 4.050 -13.449 1.00 1.23 O ATOM 91 CB LEU A 6 -9.442 4.223 -10.218 1.00 24.22 C ATOM 92 CG LEU A 6 -10.619 4.020 -9.263 1.00 65.41 C ATOM 93 CD1 LEU A 6 -11.937 4.262 -9.981 1.00 43.45 C ATOM 94 CD2 LEU A 6 -10.585 2.621 -8.665 1.00 63.30 C ATOM 0 H LEU A 6 -7.901 2.294 -9.977 1.00 43.42 H new ATOM 0 HA LEU A 6 -10.192 2.589 -11.397 1.00 11.05 H new ATOM 0 HB2 LEU A 6 -8.525 4.262 -9.630 1.00 24.22 H new ATOM 0 HB3 LEU A 6 -9.554 5.195 -10.699 1.00 24.22 H new ATOM 0 HG LEU A 6 -10.533 4.743 -8.452 1.00 65.41 H new ATOM 0 HD11 LEU A 6 -12.763 4.113 -9.286 1.00 43.45 H new ATOM 0 HD12 LEU A 6 -11.962 5.283 -10.361 1.00 43.45 H new ATOM 0 HD13 LEU A 6 -12.032 3.563 -10.812 1.00 43.45 H new ATOM 0 HD21 LEU A 6 -11.430 2.494 -7.988 1.00 63.30 H new ATOM 0 HD22 LEU A 6 -10.646 1.882 -9.464 1.00 63.30 H new ATOM 0 HD23 LEU A 6 -9.655 2.483 -8.114 1.00 63.30 H new ATOM 106 N PHE A 7 -7.725 4.165 -12.885 1.00 64.45 N ATOM 107 CA PHE A 7 -7.324 4.812 -14.129 1.00 62.23 C ATOM 108 C PHE A 7 -6.263 3.988 -14.854 1.00 1.44 C ATOM 109 O PHE A 7 -5.916 4.273 -15.999 1.00 51.34 O ATOM 110 CB PHE A 7 -6.790 6.218 -13.848 1.00 52.13 C ATOM 111 CG PHE A 7 -7.139 7.216 -14.915 1.00 70.14 C ATOM 112 CD1 PHE A 7 -6.171 7.680 -15.791 1.00 50.42 C ATOM 113 CD2 PHE A 7 -8.435 7.690 -15.042 1.00 61.34 C ATOM 114 CE1 PHE A 7 -6.489 8.598 -16.775 1.00 3.34 C ATOM 115 CE2 PHE A 7 -8.758 8.607 -16.024 1.00 15.20 C ATOM 116 CZ PHE A 7 -7.784 9.063 -16.890 1.00 50.03 C ATOM 0 H PHE A 7 -6.960 3.994 -12.233 1.00 64.45 H new ATOM 0 HA PHE A 7 -8.202 4.886 -14.770 1.00 62.23 H new ATOM 0 HB2 PHE A 7 -7.187 6.565 -12.894 1.00 52.13 H new ATOM 0 HB3 PHE A 7 -5.706 6.172 -13.745 1.00 52.13 H new ATOM 0 HD1 PHE A 7 -5.156 7.321 -15.704 1.00 50.42 H new ATOM 0 HD2 PHE A 7 -9.201 7.339 -14.366 1.00 61.34 H new ATOM 0 HE1 PHE A 7 -5.726 8.951 -17.453 1.00 3.34 H new ATOM 0 HE2 PHE A 7 -9.772 8.967 -16.114 1.00 15.20 H new ATOM 0 HZ PHE A 7 -8.035 9.782 -17.656 1.00 50.03 H new ATOM 126 N ALA A 8 -5.751 2.966 -14.176 1.00 11.23 N ATOM 127 CA ALA A 8 -4.731 2.100 -14.754 1.00 12.20 C ATOM 128 C ALA A 8 -5.323 1.198 -15.832 1.00 13.24 C ATOM 129 O ALA A 8 -4.631 0.791 -16.765 1.00 0.22 O ATOM 130 CB ALA A 8 -4.071 1.264 -13.668 1.00 3.34 C ATOM 0 H ALA A 8 -6.026 2.718 -13.226 1.00 11.23 H new ATOM 0 HA ALA A 8 -3.975 2.732 -15.220 1.00 12.20 H new ATOM 0 HB1 ALA A 8 -3.311 0.622 -14.114 1.00 3.34 H new ATOM 0 HB2 ALA A 8 -3.605 1.922 -12.935 1.00 3.34 H new ATOM 0 HB3 ALA A 8 -4.823 0.648 -13.176 1.00 3.34 H new ATOM 136 N LYS A 9 -6.608 0.888 -15.697 1.00 13.33 N ATOM 137 CA LYS A 9 -7.295 0.035 -16.659 1.00 20.43 C ATOM 138 C LYS A 9 -7.883 0.862 -17.798 1.00 24.42 C ATOM 139 O LYS A 9 -7.948 0.404 -18.939 1.00 53.32 O ATOM 140 CB LYS A 9 -8.405 -0.760 -15.966 1.00 5.31 C ATOM 141 CG LYS A 9 -9.427 0.113 -15.259 1.00 1.21 C ATOM 142 CD LYS A 9 -10.841 -0.200 -15.719 1.00 2.03 C ATOM 143 CE LYS A 9 -11.831 -0.124 -14.567 1.00 13.11 C ATOM 144 NZ LYS A 9 -12.373 -1.465 -14.211 1.00 45.23 N ATOM 0 H LYS A 9 -7.195 1.215 -14.930 1.00 13.33 H new ATOM 0 HA LYS A 9 -6.566 -0.659 -17.077 1.00 20.43 H new ATOM 0 HB2 LYS A 9 -8.916 -1.376 -16.706 1.00 5.31 H new ATOM 0 HB3 LYS A 9 -7.956 -1.439 -15.241 1.00 5.31 H new ATOM 0 HG2 LYS A 9 -9.352 -0.037 -14.182 1.00 1.21 H new ATOM 0 HG3 LYS A 9 -9.205 1.163 -15.451 1.00 1.21 H new ATOM 0 HD2 LYS A 9 -11.135 0.502 -16.500 1.00 2.03 H new ATOM 0 HD3 LYS A 9 -10.869 -1.197 -16.159 1.00 2.03 H new ATOM 0 HE2 LYS A 9 -11.342 0.313 -13.696 1.00 13.11 H new ATOM 0 HE3 LYS A 9 -12.652 0.539 -14.837 1.00 13.11 H new ATOM 0 HZ1 LYS A 9 -13.044 -1.370 -13.422 1.00 45.23 H new ATOM 0 HZ2 LYS A 9 -12.862 -1.871 -15.034 1.00 45.23 H new ATOM 0 HZ3 LYS A 9 -11.592 -2.091 -13.928 1.00 45.23 H new ATOM 158 N ILE A 10 -8.307 2.080 -17.480 1.00 43.15 N ATOM 159 CA ILE A 10 -8.886 2.971 -18.478 1.00 61.24 C ATOM 160 C ILE A 10 -7.812 3.528 -19.407 1.00 75.12 C ATOM 161 O ILE A 10 -8.087 3.869 -20.558 1.00 40.22 O ATOM 162 CB ILE A 10 -9.637 4.143 -17.819 1.00 22.41 C ATOM 163 CG1 ILE A 10 -8.656 5.250 -17.429 1.00 51.51 C ATOM 164 CG2 ILE A 10 -10.409 3.658 -16.601 1.00 1.43 C ATOM 165 CD1 ILE A 10 -8.467 6.296 -18.505 1.00 51.44 C ATOM 0 H ILE A 10 -8.261 2.473 -16.540 1.00 43.15 H new ATOM 0 HA ILE A 10 -9.593 2.378 -19.058 1.00 61.24 H new ATOM 0 HB ILE A 10 -10.348 4.551 -18.537 1.00 22.41 H new ATOM 0 HG12 ILE A 10 -9.011 5.735 -16.520 1.00 51.51 H new ATOM 0 HG13 ILE A 10 -7.690 4.803 -17.195 1.00 51.51 H new ATOM 0 HG21 ILE A 10 -10.935 4.497 -16.146 1.00 1.43 H new ATOM 0 HG22 ILE A 10 -11.131 2.900 -16.906 1.00 1.43 H new ATOM 0 HG23 ILE A 10 -9.715 3.229 -15.878 1.00 1.43 H new ATOM 0 HD11 ILE A 10 -7.759 7.049 -18.160 1.00 51.44 H new ATOM 0 HD12 ILE A 10 -8.082 5.823 -19.409 1.00 51.44 H new ATOM 0 HD13 ILE A 10 -9.424 6.771 -18.723 1.00 51.44 H new ATOM 177 N THR A 11 -6.587 3.616 -18.900 1.00 65.04 N ATOM 178 CA THR A 11 -5.471 4.131 -19.684 1.00 23.31 C ATOM 179 C THR A 11 -4.845 3.033 -20.537 1.00 54.01 C ATOM 180 O THR A 11 -4.370 2.023 -20.018 1.00 33.05 O ATOM 181 CB THR A 11 -4.385 4.744 -18.780 1.00 22.33 C ATOM 182 OG1 THR A 11 -4.058 3.835 -17.722 1.00 43.51 O ATOM 183 CG2 THR A 11 -4.853 6.067 -18.192 1.00 71.44 C ATOM 0 H THR A 11 -6.342 3.337 -17.950 1.00 65.04 H new ATOM 0 HA THR A 11 -5.874 4.908 -20.334 1.00 23.31 H new ATOM 0 HB THR A 11 -3.499 4.928 -19.388 1.00 22.33 H new ATOM 0 HG1 THR A 11 -4.750 3.877 -17.029 1.00 43.51 H new ATOM 0 HG21 THR A 11 -4.069 6.481 -17.557 1.00 71.44 H new ATOM 0 HG22 THR A 11 -5.073 6.766 -18.999 1.00 71.44 H new ATOM 0 HG23 THR A 11 -5.752 5.903 -17.598 1.00 71.44 H new ATOM 191 N LYS A 12 -4.848 3.237 -21.850 1.00 43.00 N ATOM 192 CA LYS A 12 -4.279 2.266 -22.777 1.00 23.33 C ATOM 193 C LYS A 12 -3.157 2.891 -23.600 1.00 13.30 C ATOM 194 O LYS A 12 -2.769 2.363 -24.642 1.00 54.55 O ATOM 195 CB LYS A 12 -5.365 1.720 -23.706 1.00 41.15 C ATOM 196 CG LYS A 12 -6.226 2.801 -24.336 1.00 51.31 C ATOM 197 CD LYS A 12 -7.413 3.152 -23.455 1.00 75.11 C ATOM 198 CE LYS A 12 -8.571 3.702 -24.274 1.00 14.15 C ATOM 199 NZ LYS A 12 -9.809 2.892 -24.098 1.00 43.22 N ATOM 0 H LYS A 12 -5.239 4.067 -22.296 1.00 43.00 H new ATOM 0 HA LYS A 12 -3.863 1.445 -22.193 1.00 23.33 H new ATOM 0 HB2 LYS A 12 -4.895 1.135 -24.496 1.00 41.15 H new ATOM 0 HB3 LYS A 12 -6.004 1.040 -23.143 1.00 41.15 H new ATOM 0 HG2 LYS A 12 -5.624 3.693 -24.509 1.00 51.31 H new ATOM 0 HG3 LYS A 12 -6.581 2.463 -25.309 1.00 51.31 H new ATOM 0 HD2 LYS A 12 -7.739 2.265 -22.912 1.00 75.11 H new ATOM 0 HD3 LYS A 12 -7.110 3.888 -22.711 1.00 75.11 H new ATOM 0 HE2 LYS A 12 -8.767 4.733 -23.980 1.00 14.15 H new ATOM 0 HE3 LYS A 12 -8.295 3.719 -25.328 1.00 14.15 H new ATOM 0 HZ1 LYS A 12 -10.575 3.299 -24.672 1.00 43.22 H new ATOM 0 HZ2 LYS A 12 -9.630 1.914 -24.403 1.00 43.22 H new ATOM 0 HZ3 LYS A 12 -10.088 2.897 -23.096 1.00 43.22 H new ATOM 213 N LYS A 13 -2.639 4.019 -23.125 1.00 23.43 N ATOM 214 CA LYS A 13 -1.560 4.715 -23.815 1.00 5.44 C ATOM 215 C LYS A 13 -0.322 4.814 -22.929 1.00 23.13 C ATOM 216 O LYS A 13 0.638 4.064 -23.102 1.00 41.41 O ATOM 217 CB LYS A 13 -2.014 6.116 -24.232 1.00 21.11 C ATOM 218 CG LYS A 13 -3.153 6.662 -23.389 1.00 52.10 C ATOM 219 CD LYS A 13 -3.187 8.181 -23.414 1.00 72.04 C ATOM 220 CE LYS A 13 -2.044 8.778 -22.608 1.00 31.42 C ATOM 221 NZ LYS A 13 -2.290 10.207 -22.271 1.00 43.33 N ATOM 0 H LYS A 13 -2.949 4.470 -22.265 1.00 23.43 H new ATOM 0 HA LYS A 13 -1.303 4.142 -24.706 1.00 5.44 H new ATOM 0 HB2 LYS A 13 -1.166 6.798 -24.167 1.00 21.11 H new ATOM 0 HB3 LYS A 13 -2.325 6.092 -25.276 1.00 21.11 H new ATOM 0 HG2 LYS A 13 -4.101 6.270 -23.758 1.00 52.10 H new ATOM 0 HG3 LYS A 13 -3.044 6.316 -22.361 1.00 52.10 H new ATOM 0 HD2 LYS A 13 -3.128 8.530 -24.445 1.00 72.04 H new ATOM 0 HD3 LYS A 13 -4.138 8.531 -23.013 1.00 72.04 H new ATOM 0 HE2 LYS A 13 -1.910 8.206 -21.690 1.00 31.42 H new ATOM 0 HE3 LYS A 13 -1.117 8.693 -23.175 1.00 31.42 H new ATOM 0 HZ1 LYS A 13 -1.488 10.577 -21.722 1.00 43.33 H new ATOM 0 HZ2 LYS A 13 -2.393 10.758 -23.147 1.00 43.33 H new ATOM 0 HZ3 LYS A 13 -3.161 10.286 -21.708 1.00 43.33 H new ATOM 235 N ASN A 14 -0.352 5.743 -21.978 1.00 72.43 N ATOM 236 CA ASN A 14 0.768 5.938 -21.065 1.00 15.05 C ATOM 237 C ASN A 14 1.187 4.617 -20.428 1.00 32.44 C ATOM 238 O ASN A 14 2.350 4.428 -20.073 1.00 42.53 O ATOM 239 CB ASN A 14 0.394 6.946 -19.976 1.00 3.12 C ATOM 240 CG ASN A 14 1.241 8.203 -20.036 1.00 61.35 C ATOM 241 OD1 ASN A 14 0.841 9.206 -20.627 1.00 41.20 O ATOM 242 ND2 ASN A 14 2.418 8.153 -19.424 1.00 65.34 N ATOM 0 H ASN A 14 -1.139 6.372 -21.820 1.00 72.43 H new ATOM 0 HA ASN A 14 1.609 6.327 -21.639 1.00 15.05 H new ATOM 0 HB2 ASN A 14 -0.657 7.214 -20.079 1.00 3.12 H new ATOM 0 HB3 ASN A 14 0.510 6.480 -18.998 1.00 3.12 H new ATOM 0 HD21 ASN A 14 3.032 8.968 -19.431 1.00 65.34 H new ATOM 0 HD22 ASN A 14 2.709 7.300 -18.946 1.00 65.34 H new ATOM 249 N MET A 15 0.231 3.705 -20.286 1.00 73.51 N ATOM 250 CA MET A 15 0.501 2.400 -19.694 1.00 23.24 C ATOM 251 C MET A 15 1.552 1.644 -20.500 1.00 62.35 C ATOM 252 O MET A 15 2.558 1.189 -19.956 1.00 35.13 O ATOM 253 CB MET A 15 -0.785 1.576 -19.612 1.00 14.23 C ATOM 254 CG MET A 15 -0.651 0.322 -18.763 1.00 72.05 C ATOM 255 SD MET A 15 -1.598 0.415 -17.232 1.00 25.05 S ATOM 256 CE MET A 15 -0.335 0.006 -16.028 1.00 51.34 C ATOM 0 H MET A 15 -0.738 3.846 -20.573 1.00 73.51 H new ATOM 0 HA MET A 15 0.886 2.560 -18.687 1.00 23.24 H new ATOM 0 HB2 MET A 15 -1.580 2.199 -19.202 1.00 14.23 H new ATOM 0 HB3 MET A 15 -1.090 1.292 -20.619 1.00 14.23 H new ATOM 0 HG2 MET A 15 -0.985 -0.540 -19.340 1.00 72.05 H new ATOM 0 HG3 MET A 15 0.400 0.159 -18.526 1.00 72.05 H new ATOM 0 HE1 MET A 15 -0.767 0.022 -15.028 1.00 51.34 H new ATOM 0 HE2 MET A 15 0.059 -0.989 -16.237 1.00 51.34 H new ATOM 0 HE3 MET A 15 0.473 0.736 -16.086 1.00 51.34 H new ATOM 266 N ALA A 16 1.312 1.513 -21.801 1.00 42.21 N ATOM 267 CA ALA A 16 2.239 0.814 -22.682 1.00 71.14 C ATOM 268 C ALA A 16 3.465 1.670 -22.980 1.00 42.04 C ATOM 269 O ALA A 16 4.365 1.251 -23.709 1.00 40.23 O ATOM 270 CB ALA A 16 1.541 0.419 -23.976 1.00 3.52 C ATOM 0 H ALA A 16 0.483 1.882 -22.268 1.00 42.21 H new ATOM 0 HA ALA A 16 2.575 -0.089 -22.172 1.00 71.14 H new ATOM 0 HB1 ALA A 16 2.245 -0.102 -24.625 1.00 3.52 H new ATOM 0 HB2 ALA A 16 0.701 -0.238 -23.750 1.00 3.52 H new ATOM 0 HB3 ALA A 16 1.177 1.314 -24.481 1.00 3.52 H new ATOM 276 N HIS A 17 3.494 2.872 -22.413 1.00 24.33 N ATOM 277 CA HIS A 17 4.611 3.787 -22.618 1.00 41.31 C ATOM 278 C HIS A 17 5.510 3.833 -21.386 1.00 60.41 C ATOM 279 O HIS A 17 6.657 4.275 -21.459 1.00 12.20 O ATOM 280 CB HIS A 17 4.095 5.190 -22.939 1.00 43.34 C ATOM 281 CG HIS A 17 4.416 5.642 -24.331 1.00 15.00 C ATOM 282 ND1 HIS A 17 5.703 5.861 -24.774 1.00 20.42 N ATOM 283 CD2 HIS A 17 3.607 5.915 -25.381 1.00 74.14 C ATOM 284 CE1 HIS A 17 5.672 6.250 -26.036 1.00 1.03 C ATOM 285 NE2 HIS A 17 4.412 6.291 -26.428 1.00 73.35 N ATOM 0 H HIS A 17 2.757 3.235 -21.808 1.00 24.33 H new ATOM 0 HA HIS A 17 5.198 3.421 -23.461 1.00 41.31 H new ATOM 0 HB2 HIS A 17 3.014 5.212 -22.799 1.00 43.34 H new ATOM 0 HB3 HIS A 17 4.523 5.897 -22.228 1.00 43.34 H new ATOM 0 HD2 HIS A 17 2.529 5.849 -25.393 1.00 74.14 H new ATOM 0 HE1 HIS A 17 6.531 6.493 -26.644 1.00 1.03 H new ATOM 0 HE2 HIS A 17 4.089 6.559 -27.358 1.00 73.35 H new ATOM 293 N ILE A 18 4.982 3.373 -20.257 1.00 14.31 N ATOM 294 CA ILE A 18 5.737 3.362 -19.010 1.00 74.41 C ATOM 295 C ILE A 18 7.084 2.671 -19.190 1.00 20.31 C ATOM 296 O ILE A 18 8.097 3.113 -18.648 1.00 41.23 O ATOM 297 CB ILE A 18 4.956 2.655 -17.886 1.00 1.20 C ATOM 298 CG1 ILE A 18 4.841 1.158 -18.178 1.00 63.32 C ATOM 299 CG2 ILE A 18 3.576 3.277 -17.728 1.00 25.34 C ATOM 300 CD1 ILE A 18 3.747 0.471 -17.392 1.00 32.31 C ATOM 0 H ILE A 18 4.035 3.003 -20.180 1.00 14.31 H new ATOM 0 HA ILE A 18 5.900 4.403 -18.729 1.00 74.41 H new ATOM 0 HB ILE A 18 5.500 2.782 -16.950 1.00 1.20 H new ATOM 0 HG12 ILE A 18 4.655 1.017 -19.243 1.00 63.32 H new ATOM 0 HG13 ILE A 18 5.794 0.678 -17.954 1.00 63.32 H new ATOM 0 HG21 ILE A 18 3.036 2.767 -16.930 1.00 25.34 H new ATOM 0 HG22 ILE A 18 3.679 4.333 -17.479 1.00 25.34 H new ATOM 0 HG23 ILE A 18 3.023 3.177 -18.662 1.00 25.34 H new ATOM 0 HD11 ILE A 18 3.724 -0.588 -17.650 1.00 32.31 H new ATOM 0 HD12 ILE A 18 3.942 0.580 -16.325 1.00 32.31 H new ATOM 0 HD13 ILE A 18 2.786 0.924 -17.634 1.00 32.31 H new ATOM 312 N ARG A 19 7.088 1.584 -19.955 1.00 43.34 N ATOM 313 CA ARG A 19 8.311 0.832 -20.208 1.00 4.15 C ATOM 314 C ARG A 19 9.288 1.649 -21.049 1.00 20.40 C ATOM 315 O ARG A 19 9.081 2.841 -21.276 1.00 74.41 O ATOM 316 CB ARG A 19 7.989 -0.485 -20.916 1.00 12.12 C ATOM 317 CG ARG A 19 7.103 -1.413 -20.101 1.00 61.42 C ATOM 318 CD ARG A 19 7.613 -2.846 -20.140 1.00 0.41 C ATOM 319 NE ARG A 19 6.953 -3.689 -19.147 1.00 54.30 N ATOM 320 CZ ARG A 19 7.225 -4.978 -18.980 1.00 21.04 C ATOM 321 NH1 ARG A 19 8.141 -5.569 -19.735 1.00 14.00 N ATOM 322 NH2 ARG A 19 6.582 -5.679 -18.055 1.00 14.23 N ATOM 0 H ARG A 19 6.258 1.205 -20.410 1.00 43.34 H new ATOM 0 HA ARG A 19 8.779 0.615 -19.248 1.00 4.15 H new ATOM 0 HB2 ARG A 19 7.498 -0.267 -21.864 1.00 12.12 H new ATOM 0 HB3 ARG A 19 8.921 -0.999 -21.150 1.00 12.12 H new ATOM 0 HG2 ARG A 19 7.065 -1.067 -19.068 1.00 61.42 H new ATOM 0 HG3 ARG A 19 6.084 -1.377 -20.487 1.00 61.42 H new ATOM 0 HD2 ARG A 19 7.450 -3.262 -21.134 1.00 0.41 H new ATOM 0 HD3 ARG A 19 8.689 -2.853 -19.964 1.00 0.41 H new ATOM 0 HE ARG A 19 6.244 -3.264 -18.549 1.00 54.30 H new ATOM 0 HH11 ARG A 19 8.639 -5.033 -20.446 1.00 14.00 H new ATOM 0 HH12 ARG A 19 8.348 -6.559 -19.605 1.00 14.00 H new ATOM 0 HH21 ARG A 19 5.878 -5.228 -17.471 1.00 14.23 H new ATOM 0 HH22 ARG A 19 6.792 -6.669 -17.928 1.00 14.23 H new TER 336 ARG A 19