USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 237 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc=-0.000292 X(o=-0.00029,f=-0.082) USER MOD Single : A 12 ASN : amide:sc= 0.0273 X(o=0.027,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.158) USER MOD Single : A 18 THR OG1 : rot -24:sc= 0.53 USER MOD Single : A 19 HIS : no HD1:sc= -0.611 K(o=-0.61,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.376 -0.249 0.323 1.00 10.23 N ATOM 2 CA TRP A 1 2.889 -0.212 -1.041 1.00 44.24 C ATOM 3 C TRP A 1 2.261 0.933 -1.828 1.00 44.14 C ATOM 4 O TRP A 1 1.074 0.898 -2.151 1.00 11.31 O ATOM 5 CB TRP A 1 2.617 -1.542 -1.747 1.00 4.53 C ATOM 6 CG TRP A 1 3.768 -2.017 -2.582 1.00 35.23 C ATOM 7 CD1 TRP A 1 3.767 -2.233 -3.930 1.00 42.13 C ATOM 8 CD2 TRP A 1 5.085 -2.338 -2.122 1.00 42.44 C ATOM 9 NE1 TRP A 1 5.005 -2.668 -4.337 1.00 24.20 N ATOM 10 CE2 TRP A 1 5.832 -2.740 -3.247 1.00 50.10 C ATOM 11 CE3 TRP A 1 5.707 -2.322 -0.871 1.00 45.23 C ATOM 12 CZ2 TRP A 1 7.167 -3.123 -3.155 1.00 63.41 C ATOM 13 CZ3 TRP A 1 7.033 -2.703 -0.782 1.00 33.03 C ATOM 14 CH2 TRP A 1 7.751 -3.099 -1.918 1.00 3.42 C ATOM 0 H1 TRP A 1 2.818 -1.036 0.839 1.00 10.23 H new ATOM 0 H2 TRP A 1 2.598 0.647 0.802 1.00 10.23 H new ATOM 0 H3 TRP A 1 1.345 -0.384 0.303 1.00 10.23 H new ATOM 0 HA TRP A 1 3.965 -0.048 -0.993 1.00 44.24 H new ATOM 0 HB2 TRP A 1 2.382 -2.300 -1.000 1.00 4.53 H new ATOM 0 HB3 TRP A 1 1.737 -1.435 -2.381 1.00 4.53 H new ATOM 0 HD1 TRP A 1 2.918 -2.084 -4.581 1.00 42.13 H new ATOM 0 HE1 TRP A 1 5.266 -2.900 -5.295 1.00 24.20 H new ATOM 0 HE3 TRP A 1 5.162 -2.018 0.010 1.00 45.23 H new ATOM 0 HZ2 TRP A 1 7.722 -3.428 -4.029 1.00 63.41 H new ATOM 0 HZ3 TRP A 1 7.524 -2.695 0.180 1.00 33.03 H new ATOM 0 HH2 TRP A 1 8.786 -3.391 -1.815 1.00 3.42 H new ATOM 25 N TRP A 2 3.065 1.945 -2.134 1.00 52.25 N ATOM 26 CA TRP A 2 2.586 3.101 -2.885 1.00 22.13 C ATOM 27 C TRP A 2 2.887 2.948 -4.371 1.00 64.44 C ATOM 28 O TRP A 2 2.253 3.586 -5.211 1.00 45.43 O ATOM 29 CB TRP A 2 3.228 4.383 -2.351 1.00 61.41 C ATOM 30 CG TRP A 2 4.058 5.101 -3.372 1.00 32.22 C ATOM 31 CD1 TRP A 2 3.714 6.228 -4.061 1.00 51.34 C ATOM 32 CD2 TRP A 2 5.369 4.739 -3.819 1.00 31.10 C ATOM 33 NE1 TRP A 2 4.732 6.589 -4.910 1.00 43.24 N ATOM 34 CE2 TRP A 2 5.759 5.692 -4.780 1.00 2.21 C ATOM 35 CE3 TRP A 2 6.252 3.704 -3.500 1.00 31.02 C ATOM 36 CZ2 TRP A 2 6.993 5.638 -5.423 1.00 52.12 C ATOM 37 CZ3 TRP A 2 7.476 3.652 -4.139 1.00 72.44 C ATOM 38 CH2 TRP A 2 7.838 4.614 -5.091 1.00 74.04 C ATOM 0 H TRP A 2 4.050 1.989 -1.874 1.00 52.25 H new ATOM 0 HA TRP A 2 1.505 3.163 -2.758 1.00 22.13 H new ATOM 0 HB2 TRP A 2 2.445 5.052 -1.994 1.00 61.41 H new ATOM 0 HB3 TRP A 2 3.853 4.138 -1.492 1.00 61.41 H new ATOM 0 HD1 TRP A 2 2.779 6.758 -3.954 1.00 51.34 H new ATOM 0 HE1 TRP A 2 4.724 7.394 -5.536 1.00 43.24 H new ATOM 0 HE3 TRP A 2 5.983 2.958 -2.767 1.00 31.02 H new ATOM 0 HZ2 TRP A 2 7.273 6.378 -6.158 1.00 52.12 H new ATOM 0 HZ3 TRP A 2 8.166 2.856 -3.900 1.00 72.44 H new ATOM 0 HH2 TRP A 2 8.803 4.546 -5.572 1.00 74.04 H new ATOM 49 N TRP A 3 3.857 2.098 -4.689 1.00 62.23 N ATOM 50 CA TRP A 3 4.242 1.861 -6.076 1.00 55.33 C ATOM 51 C TRP A 3 3.378 0.772 -6.702 1.00 54.14 C ATOM 52 O TRP A 3 3.733 0.200 -7.733 1.00 34.51 O ATOM 53 CB TRP A 3 5.718 1.469 -6.158 1.00 74.31 C ATOM 54 CG TRP A 3 6.468 2.199 -7.231 1.00 11.05 C ATOM 55 CD1 TRP A 3 6.268 3.487 -7.638 1.00 44.04 C ATOM 56 CD2 TRP A 3 7.536 1.683 -8.032 1.00 52.04 C ATOM 57 NE1 TRP A 3 7.148 3.803 -8.646 1.00 30.23 N ATOM 58 CE2 TRP A 3 7.937 2.713 -8.905 1.00 52.42 C ATOM 59 CE3 TRP A 3 8.194 0.452 -8.097 1.00 32.12 C ATOM 60 CZ2 TRP A 3 8.964 2.547 -9.830 1.00 43.40 C ATOM 61 CZ3 TRP A 3 9.213 0.289 -9.015 1.00 61.44 C ATOM 62 CH2 TRP A 3 9.591 1.332 -9.871 1.00 60.44 C ATOM 0 H TRP A 3 4.391 1.562 -4.006 1.00 62.23 H new ATOM 0 HA TRP A 3 4.088 2.785 -6.633 1.00 55.33 H new ATOM 0 HB2 TRP A 3 6.192 1.664 -5.196 1.00 74.31 H new ATOM 0 HB3 TRP A 3 5.792 0.397 -6.338 1.00 74.31 H new ATOM 0 HD1 TRP A 3 5.528 4.158 -7.229 1.00 44.04 H new ATOM 0 HE1 TRP A 3 7.204 4.703 -9.123 1.00 30.23 H new ATOM 0 HE3 TRP A 3 7.911 -0.358 -7.441 1.00 32.12 H new ATOM 0 HZ2 TRP A 3 9.255 3.349 -10.492 1.00 43.40 H new ATOM 0 HZ3 TRP A 3 9.727 -0.659 -9.074 1.00 61.44 H new ATOM 0 HH2 TRP A 3 10.393 1.174 -10.577 1.00 60.44 H new ATOM 73 N LYS A 4 2.241 0.490 -6.074 1.00 43.01 N ATOM 74 CA LYS A 4 1.325 -0.530 -6.570 1.00 50.23 C ATOM 75 C LYS A 4 0.904 -0.231 -8.006 1.00 20.24 C ATOM 76 O LYS A 4 0.451 -1.120 -8.728 1.00 2.14 O ATOM 77 CB LYS A 4 0.089 -0.614 -5.672 1.00 72.41 C ATOM 78 CG LYS A 4 -0.781 -1.828 -5.948 1.00 34.42 C ATOM 79 CD LYS A 4 -0.571 -2.913 -4.905 1.00 74.50 C ATOM 80 CE LYS A 4 -1.454 -2.693 -3.686 1.00 70.41 C ATOM 81 NZ LYS A 4 -0.992 -3.490 -2.516 1.00 11.23 N ATOM 0 H LYS A 4 1.932 0.954 -5.220 1.00 43.01 H new ATOM 0 HA LYS A 4 1.844 -1.488 -6.554 1.00 50.23 H new ATOM 0 HB2 LYS A 4 0.408 -0.635 -4.630 1.00 72.41 H new ATOM 0 HB3 LYS A 4 -0.508 0.288 -5.804 1.00 72.41 H new ATOM 0 HG2 LYS A 4 -1.830 -1.530 -5.959 1.00 34.42 H new ATOM 0 HG3 LYS A 4 -0.552 -2.224 -6.937 1.00 34.42 H new ATOM 0 HD2 LYS A 4 -0.789 -3.887 -5.343 1.00 74.50 H new ATOM 0 HD3 LYS A 4 0.475 -2.928 -4.600 1.00 74.50 H new ATOM 0 HE2 LYS A 4 -1.457 -1.634 -3.426 1.00 70.41 H new ATOM 0 HE3 LYS A 4 -2.481 -2.965 -3.928 1.00 70.41 H new ATOM 0 HZ1 LYS A 4 -1.619 -3.313 -1.706 1.00 11.23 H new ATOM 0 HZ2 LYS A 4 -1.013 -4.502 -2.755 1.00 11.23 H new ATOM 0 HZ3 LYS A 4 -0.021 -3.213 -2.269 1.00 11.23 H new ATOM 95 N TYR A 5 1.058 1.024 -8.413 1.00 74.43 N ATOM 96 CA TYR A 5 0.692 1.439 -9.762 1.00 44.04 C ATOM 97 C TYR A 5 1.454 0.629 -10.807 1.00 4.11 C ATOM 98 O TYR A 5 0.969 0.416 -11.917 1.00 41.03 O ATOM 99 CB TYR A 5 0.973 2.931 -9.953 1.00 23.51 C ATOM 100 CG TYR A 5 0.445 3.794 -8.830 1.00 3.40 C ATOM 101 CD1 TYR A 5 -0.864 3.665 -8.384 1.00 52.22 C ATOM 102 CD2 TYR A 5 1.257 4.739 -8.214 1.00 53.50 C ATOM 103 CE1 TYR A 5 -1.351 4.453 -7.359 1.00 62.02 C ATOM 104 CE2 TYR A 5 0.779 5.531 -7.187 1.00 71.42 C ATOM 105 CZ TYR A 5 -0.526 5.384 -6.764 1.00 25.03 C ATOM 106 OH TYR A 5 -1.006 6.170 -5.741 1.00 71.33 O ATOM 0 H TYR A 5 1.433 1.771 -7.829 1.00 74.43 H new ATOM 0 HA TYR A 5 -0.375 1.257 -9.894 1.00 44.04 H new ATOM 0 HB2 TYR A 5 2.049 3.081 -10.041 1.00 23.51 H new ATOM 0 HB3 TYR A 5 0.528 3.259 -10.892 1.00 23.51 H new ATOM 0 HD1 TYR A 5 -1.513 2.936 -8.847 1.00 52.22 H new ATOM 0 HD2 TYR A 5 2.279 4.856 -8.543 1.00 53.50 H new ATOM 0 HE1 TYR A 5 -2.372 4.340 -7.026 1.00 62.02 H new ATOM 0 HE2 TYR A 5 1.423 6.260 -6.719 1.00 71.42 H new ATOM 0 HH TYR A 5 -0.298 6.772 -5.431 1.00 71.33 H new ATOM 116 N GLU A 6 2.651 0.180 -10.441 1.00 11.03 N ATOM 117 CA GLU A 6 3.481 -0.606 -11.346 1.00 33.52 C ATOM 118 C GLU A 6 3.237 -2.100 -11.148 1.00 55.24 C ATOM 119 O GLU A 6 3.875 -2.934 -11.791 1.00 10.00 O ATOM 120 CB GLU A 6 4.961 -0.287 -11.124 1.00 55.11 C ATOM 121 CG GLU A 6 5.225 1.171 -10.789 1.00 14.34 C ATOM 122 CD GLU A 6 6.474 1.708 -11.460 1.00 71.53 C ATOM 123 OE1 GLU A 6 7.356 0.895 -11.808 1.00 43.50 O ATOM 124 OE2 GLU A 6 6.568 2.940 -11.638 1.00 44.13 O ATOM 0 H GLU A 6 3.067 0.347 -9.525 1.00 11.03 H new ATOM 0 HA GLU A 6 3.209 -0.342 -12.368 1.00 33.52 H new ATOM 0 HB2 GLU A 6 5.341 -0.912 -10.316 1.00 55.11 H new ATOM 0 HB3 GLU A 6 5.520 -0.552 -12.022 1.00 55.11 H new ATOM 0 HG2 GLU A 6 4.367 1.771 -11.094 1.00 14.34 H new ATOM 0 HG3 GLU A 6 5.322 1.280 -9.709 1.00 14.34 H new ATOM 131 N ILE A 7 2.309 -2.429 -10.255 1.00 42.35 N ATOM 132 CA ILE A 7 1.980 -3.820 -9.974 1.00 23.53 C ATOM 133 C ILE A 7 0.690 -4.233 -10.673 1.00 54.23 C ATOM 134 O ILE A 7 0.570 -5.353 -11.171 1.00 12.03 O ATOM 135 CB ILE A 7 1.833 -4.069 -8.461 1.00 11.11 C ATOM 136 CG1 ILE A 7 3.210 -4.200 -7.807 1.00 60.30 C ATOM 137 CG2 ILE A 7 0.999 -5.316 -8.208 1.00 22.13 C ATOM 138 CD1 ILE A 7 3.981 -5.420 -8.261 1.00 52.14 C ATOM 0 H ILE A 7 1.772 -1.751 -9.714 1.00 42.35 H new ATOM 0 HA ILE A 7 2.805 -4.422 -10.355 1.00 23.53 H new ATOM 0 HB ILE A 7 1.320 -3.216 -8.016 1.00 11.11 H new ATOM 0 HG12 ILE A 7 3.795 -3.307 -8.029 1.00 60.30 H new ATOM 0 HG13 ILE A 7 3.087 -4.240 -6.725 1.00 60.30 H new ATOM 0 HG21 ILE A 7 0.904 -5.479 -7.134 1.00 22.13 H new ATOM 0 HG22 ILE A 7 0.009 -5.186 -8.644 1.00 22.13 H new ATOM 0 HG23 ILE A 7 1.486 -6.178 -8.664 1.00 22.13 H new ATOM 0 HD11 ILE A 7 4.947 -5.448 -7.757 1.00 52.14 H new ATOM 0 HD12 ILE A 7 3.417 -6.319 -8.015 1.00 52.14 H new ATOM 0 HD13 ILE A 7 4.136 -5.372 -9.339 1.00 52.14 H new ATOM 150 N THR A 8 -0.275 -3.319 -10.710 1.00 34.02 N ATOM 151 CA THR A 8 -1.558 -3.587 -11.349 1.00 4.40 C ATOM 152 C THR A 8 -1.365 -4.197 -12.733 1.00 14.43 C ATOM 153 O THR A 8 -2.196 -4.977 -13.200 1.00 3.10 O ATOM 154 CB THR A 8 -2.399 -2.303 -11.479 1.00 33.13 C ATOM 155 OG1 THR A 8 -1.861 -1.466 -12.508 1.00 4.22 O ATOM 156 CG2 THR A 8 -2.430 -1.541 -10.162 1.00 75.14 C ATOM 0 H THR A 8 -0.192 -2.387 -10.305 1.00 34.02 H new ATOM 0 HA THR A 8 -2.087 -4.296 -10.713 1.00 4.40 H new ATOM 0 HB THR A 8 -3.418 -2.588 -11.740 1.00 33.13 H new ATOM 0 HG1 THR A 8 -2.403 -0.653 -12.585 1.00 4.22 H new ATOM 0 HG21 THR A 8 -3.030 -0.638 -10.278 1.00 75.14 H new ATOM 0 HG22 THR A 8 -2.868 -2.171 -9.388 1.00 75.14 H new ATOM 0 HG23 THR A 8 -1.414 -1.268 -9.876 1.00 75.14 H new ATOM 164 N THR A 9 -0.264 -3.837 -13.385 1.00 54.04 N ATOM 165 CA THR A 9 0.037 -4.349 -14.716 1.00 53.33 C ATOM 166 C THR A 9 0.035 -5.873 -14.733 1.00 24.04 C ATOM 167 O THR A 9 -0.659 -6.494 -15.538 1.00 42.33 O ATOM 168 CB THR A 9 1.403 -3.842 -15.217 1.00 74.51 C ATOM 169 OG1 THR A 9 1.842 -4.634 -16.326 1.00 72.34 O ATOM 170 CG2 THR A 9 2.440 -3.897 -14.106 1.00 44.12 C ATOM 0 H THR A 9 0.434 -3.193 -13.013 1.00 54.04 H new ATOM 0 HA THR A 9 -0.745 -3.981 -15.380 1.00 53.33 H new ATOM 0 HB THR A 9 1.288 -2.806 -15.534 1.00 74.51 H new ATOM 0 HG1 THR A 9 2.710 -4.305 -16.640 1.00 72.34 H new ATOM 0 HG21 THR A 9 3.396 -3.534 -14.483 1.00 44.12 H new ATOM 0 HG22 THR A 9 2.116 -3.271 -13.275 1.00 44.12 H new ATOM 0 HG23 THR A 9 2.552 -4.926 -13.763 1.00 44.12 H new ATOM 178 N ILE A 10 0.816 -6.470 -13.838 1.00 72.23 N ATOM 179 CA ILE A 10 0.902 -7.923 -13.750 1.00 4.44 C ATOM 180 C ILE A 10 -0.136 -8.477 -12.780 1.00 41.01 C ATOM 181 O ILE A 10 -0.516 -9.645 -12.862 1.00 30.42 O ATOM 182 CB ILE A 10 2.303 -8.376 -13.299 1.00 23.54 C ATOM 183 CG1 ILE A 10 2.460 -8.195 -11.788 1.00 4.54 C ATOM 184 CG2 ILE A 10 3.378 -7.600 -14.046 1.00 35.24 C ATOM 185 CD1 ILE A 10 2.877 -6.796 -11.387 1.00 75.43 C ATOM 0 H ILE A 10 1.397 -5.971 -13.165 1.00 72.23 H new ATOM 0 HA ILE A 10 0.706 -8.313 -14.749 1.00 4.44 H new ATOM 0 HB ILE A 10 2.419 -9.434 -13.533 1.00 23.54 H new ATOM 0 HG12 ILE A 10 1.515 -8.438 -11.301 1.00 4.54 H new ATOM 0 HG13 ILE A 10 3.200 -8.906 -11.420 1.00 4.54 H new ATOM 0 HG21 ILE A 10 4.362 -7.932 -13.716 1.00 35.24 H new ATOM 0 HG22 ILE A 10 3.276 -7.776 -15.117 1.00 35.24 H new ATOM 0 HG23 ILE A 10 3.267 -6.535 -13.841 1.00 35.24 H new ATOM 0 HD11 ILE A 10 2.969 -6.741 -10.302 1.00 75.43 H new ATOM 0 HD12 ILE A 10 3.837 -6.557 -11.845 1.00 75.43 H new ATOM 0 HD13 ILE A 10 2.126 -6.082 -11.724 1.00 75.43 H new ATOM 197 N HIS A 11 -0.593 -7.630 -11.863 1.00 21.21 N ATOM 198 CA HIS A 11 -1.590 -8.035 -10.878 1.00 51.43 C ATOM 199 C HIS A 11 -2.826 -8.611 -11.562 1.00 54.51 C ATOM 200 O HIS A 11 -3.609 -9.332 -10.945 1.00 52.33 O ATOM 201 CB HIS A 11 -1.985 -6.845 -10.003 1.00 2.03 C ATOM 202 CG HIS A 11 -2.921 -7.204 -8.890 1.00 71.54 C ATOM 203 ND1 HIS A 11 -2.810 -8.368 -8.160 1.00 23.55 N ATOM 204 CD2 HIS A 11 -3.989 -6.545 -8.384 1.00 10.20 C ATOM 205 CE1 HIS A 11 -3.770 -8.410 -7.253 1.00 23.11 C ATOM 206 NE2 HIS A 11 -4.499 -7.315 -7.368 1.00 0.22 N ATOM 0 H HIS A 11 -0.289 -6.660 -11.781 1.00 21.21 H new ATOM 0 HA HIS A 11 -1.151 -8.809 -10.249 1.00 51.43 H new ATOM 0 HB2 HIS A 11 -1.084 -6.401 -9.580 1.00 2.03 H new ATOM 0 HB3 HIS A 11 -2.452 -6.084 -10.628 1.00 2.03 H new ATOM 0 HD2 HIS A 11 -4.370 -5.591 -8.717 1.00 10.20 H new ATOM 0 HE1 HIS A 11 -3.931 -9.204 -6.539 1.00 23.11 H new ATOM 0 HE2 HIS A 11 -5.309 -7.079 -6.795 1.00 0.22 H new ATOM 214 N ASN A 12 -2.995 -8.286 -12.840 1.00 12.11 N ATOM 215 CA ASN A 12 -4.137 -8.770 -13.607 1.00 52.10 C ATOM 216 C ASN A 12 -3.957 -10.237 -13.984 1.00 64.21 C ATOM 217 O ASN A 12 -4.919 -10.923 -14.331 1.00 61.52 O ATOM 218 CB ASN A 12 -4.324 -7.927 -14.870 1.00 12.52 C ATOM 219 CG ASN A 12 -5.390 -6.861 -14.701 1.00 73.40 C ATOM 220 OD1 ASN A 12 -6.584 -7.162 -14.668 1.00 2.33 O ATOM 221 ND2 ASN A 12 -4.963 -5.609 -14.594 1.00 11.42 N ATOM 0 H ASN A 12 -2.356 -7.690 -13.366 1.00 12.11 H new ATOM 0 HA ASN A 12 -5.026 -8.680 -12.983 1.00 52.10 H new ATOM 0 HB2 ASN A 12 -3.378 -7.453 -15.130 1.00 12.52 H new ATOM 0 HB3 ASN A 12 -4.594 -8.578 -15.702 1.00 12.52 H new ATOM 0 HD21 ASN A 12 -5.634 -4.849 -14.479 1.00 11.42 H new ATOM 0 HD22 ASN A 12 -3.964 -5.406 -14.627 1.00 11.42 H new ATOM 228 N LEU A 13 -2.718 -10.712 -13.913 1.00 71.32 N ATOM 229 CA LEU A 13 -2.410 -12.099 -14.246 1.00 53.13 C ATOM 230 C LEU A 13 -1.824 -12.831 -13.043 1.00 54.21 C ATOM 231 O LEU A 13 -1.842 -14.060 -12.982 1.00 63.44 O ATOM 232 CB LEU A 13 -1.431 -12.157 -15.420 1.00 5.24 C ATOM 233 CG LEU A 13 0.040 -11.917 -15.078 1.00 45.31 C ATOM 234 CD1 LEU A 13 0.817 -13.224 -15.116 1.00 3.43 C ATOM 235 CD2 LEU A 13 0.652 -10.903 -16.035 1.00 35.14 C ATOM 0 H LEU A 13 -1.911 -10.158 -13.628 1.00 71.32 H new ATOM 0 HA LEU A 13 -3.339 -12.593 -14.531 1.00 53.13 H new ATOM 0 HB2 LEU A 13 -1.519 -13.135 -15.893 1.00 5.24 H new ATOM 0 HB3 LEU A 13 -1.737 -11.417 -16.160 1.00 5.24 H new ATOM 0 HG LEU A 13 0.097 -11.513 -14.067 1.00 45.31 H new ATOM 0 HD11 LEU A 13 1.862 -13.034 -14.870 1.00 3.43 H new ATOM 0 HD12 LEU A 13 0.395 -13.920 -14.391 1.00 3.43 H new ATOM 0 HD13 LEU A 13 0.752 -13.657 -16.114 1.00 3.43 H new ATOM 0 HD21 LEU A 13 1.699 -10.745 -15.777 1.00 35.14 H new ATOM 0 HD22 LEU A 13 0.583 -11.279 -17.056 1.00 35.14 H new ATOM 0 HD23 LEU A 13 0.113 -9.959 -15.959 1.00 35.14 H new ATOM 247 N PHE A 14 -1.308 -12.067 -12.086 1.00 41.23 N ATOM 248 CA PHE A 14 -0.718 -12.642 -10.883 1.00 62.44 C ATOM 249 C PHE A 14 -1.801 -13.106 -9.914 1.00 74.45 C ATOM 250 O PHE A 14 -1.581 -14.008 -9.106 1.00 32.30 O ATOM 251 CB PHE A 14 0.192 -11.621 -10.198 1.00 24.55 C ATOM 252 CG PHE A 14 1.656 -11.906 -10.379 1.00 50.21 C ATOM 253 CD1 PHE A 14 2.312 -12.793 -9.541 1.00 70.22 C ATOM 254 CD2 PHE A 14 2.376 -11.286 -11.388 1.00 74.30 C ATOM 255 CE1 PHE A 14 3.659 -13.056 -9.706 1.00 12.13 C ATOM 256 CE2 PHE A 14 3.723 -11.545 -11.558 1.00 33.43 C ATOM 257 CZ PHE A 14 4.365 -12.432 -10.716 1.00 32.21 C ATOM 0 H PHE A 14 -1.287 -11.048 -12.120 1.00 41.23 H new ATOM 0 HA PHE A 14 -0.124 -13.507 -11.178 1.00 62.44 H new ATOM 0 HB2 PHE A 14 -0.028 -10.629 -10.591 1.00 24.55 H new ATOM 0 HB3 PHE A 14 -0.037 -11.600 -9.132 1.00 24.55 H new ATOM 0 HD1 PHE A 14 1.765 -13.284 -8.750 1.00 70.22 H new ATOM 0 HD2 PHE A 14 1.879 -10.592 -12.049 1.00 74.30 H new ATOM 0 HE1 PHE A 14 4.159 -13.749 -9.046 1.00 12.13 H new ATOM 0 HE2 PHE A 14 4.273 -11.055 -12.348 1.00 33.43 H new ATOM 0 HZ PHE A 14 5.417 -12.637 -10.847 1.00 32.21 H new ATOM 267 N ARG A 15 -2.972 -12.483 -10.002 1.00 43.23 N ATOM 268 CA ARG A 15 -4.089 -12.830 -9.133 1.00 14.22 C ATOM 269 C ARG A 15 -4.396 -14.322 -9.211 1.00 74.45 C ATOM 270 O ARG A 15 -4.827 -14.932 -8.232 1.00 4.52 O ATOM 271 CB ARG A 15 -5.331 -12.022 -9.516 1.00 2.04 C ATOM 272 CG ARG A 15 -5.895 -12.382 -10.881 1.00 5.24 C ATOM 273 CD ARG A 15 -6.971 -13.451 -10.775 1.00 0.34 C ATOM 274 NE ARG A 15 -8.197 -13.063 -11.466 1.00 15.30 N ATOM 275 CZ ARG A 15 -9.159 -13.919 -11.792 1.00 53.23 C ATOM 276 NH1 ARG A 15 -9.038 -15.204 -11.491 1.00 65.23 N ATOM 277 NH2 ARG A 15 -10.246 -13.489 -12.421 1.00 32.42 N ATOM 0 H ARG A 15 -3.171 -11.735 -10.667 1.00 43.23 H new ATOM 0 HA ARG A 15 -3.808 -12.588 -8.108 1.00 14.22 H new ATOM 0 HB2 ARG A 15 -6.102 -12.177 -8.761 1.00 2.04 H new ATOM 0 HB3 ARG A 15 -5.082 -10.961 -9.504 1.00 2.04 H new ATOM 0 HG2 ARG A 15 -6.311 -11.491 -11.350 1.00 5.24 H new ATOM 0 HG3 ARG A 15 -5.091 -12.736 -11.526 1.00 5.24 H new ATOM 0 HD2 ARG A 15 -6.597 -14.384 -11.196 1.00 0.34 H new ATOM 0 HD3 ARG A 15 -7.191 -13.641 -9.725 1.00 0.34 H new ATOM 0 HE ARG A 15 -8.322 -12.081 -11.712 1.00 15.30 H new ATOM 0 HH11 ARG A 15 -8.204 -15.538 -11.008 1.00 65.23 H new ATOM 0 HH12 ARG A 15 -9.779 -15.859 -11.743 1.00 65.23 H new ATOM 0 HH21 ARG A 15 -10.343 -12.501 -12.654 1.00 32.42 H new ATOM 0 HH22 ARG A 15 -10.984 -14.147 -12.671 1.00 32.42 H new ATOM 291 N LYS A 16 -4.173 -14.906 -10.384 1.00 60.00 N ATOM 292 CA LYS A 16 -4.424 -16.327 -10.592 1.00 74.11 C ATOM 293 C LYS A 16 -3.566 -17.174 -9.658 1.00 64.04 C ATOM 294 O LYS A 16 -3.926 -18.302 -9.320 1.00 25.41 O ATOM 295 CB LYS A 16 -4.143 -16.708 -12.047 1.00 63.23 C ATOM 296 CG LYS A 16 -4.200 -18.204 -12.306 1.00 50.34 C ATOM 297 CD LYS A 16 -2.809 -18.810 -12.382 1.00 21.35 C ATOM 298 CE LYS A 16 -2.259 -18.770 -13.799 1.00 51.11 C ATOM 299 NZ LYS A 16 -1.342 -17.615 -14.006 1.00 1.05 N ATOM 0 H LYS A 16 -3.819 -14.416 -11.206 1.00 60.00 H new ATOM 0 HA LYS A 16 -5.473 -16.522 -10.368 1.00 74.11 H new ATOM 0 HB2 LYS A 16 -4.867 -16.208 -12.691 1.00 63.23 H new ATOM 0 HB3 LYS A 16 -3.157 -16.337 -12.327 1.00 63.23 H new ATOM 0 HG2 LYS A 16 -4.767 -18.690 -11.512 1.00 50.34 H new ATOM 0 HG3 LYS A 16 -4.732 -18.393 -13.239 1.00 50.34 H new ATOM 0 HD2 LYS A 16 -2.138 -18.268 -11.715 1.00 21.35 H new ATOM 0 HD3 LYS A 16 -2.841 -19.842 -12.032 1.00 21.35 H new ATOM 0 HE2 LYS A 16 -1.727 -19.698 -14.008 1.00 51.11 H new ATOM 0 HE3 LYS A 16 -3.085 -18.709 -14.508 1.00 51.11 H new ATOM 0 HZ1 LYS A 16 -0.834 -17.732 -14.906 1.00 1.05 H new ATOM 0 HZ2 LYS A 16 -1.894 -16.734 -14.032 1.00 1.05 H new ATOM 0 HZ3 LYS A 16 -0.657 -17.571 -13.225 1.00 1.05 H new ATOM 313 N LEU A 17 -2.430 -16.623 -9.244 1.00 70.02 N ATOM 314 CA LEU A 17 -1.520 -17.328 -8.347 1.00 52.55 C ATOM 315 C LEU A 17 -1.802 -16.967 -6.892 1.00 44.35 C ATOM 316 O LEU A 17 -1.599 -17.779 -5.989 1.00 40.21 O ATOM 317 CB LEU A 17 -0.069 -16.993 -8.696 1.00 63.41 C ATOM 318 CG LEU A 17 1.002 -17.764 -7.923 1.00 12.04 C ATOM 319 CD1 LEU A 17 1.817 -18.637 -8.865 1.00 12.55 C ATOM 320 CD2 LEU A 17 1.907 -16.804 -7.165 1.00 0.23 C ATOM 0 H LEU A 17 -2.117 -15.691 -9.515 1.00 70.02 H new ATOM 0 HA LEU A 17 -1.680 -18.399 -8.474 1.00 52.55 H new ATOM 0 HB2 LEU A 17 0.079 -17.174 -9.761 1.00 63.41 H new ATOM 0 HB3 LEU A 17 0.087 -15.927 -8.529 1.00 63.41 H new ATOM 0 HG LEU A 17 0.506 -18.411 -7.200 1.00 12.04 H new ATOM 0 HD11 LEU A 17 2.574 -19.178 -8.297 1.00 12.55 H new ATOM 0 HD12 LEU A 17 1.159 -19.349 -9.362 1.00 12.55 H new ATOM 0 HD13 LEU A 17 2.303 -18.010 -9.612 1.00 12.55 H new ATOM 0 HD21 LEU A 17 2.663 -17.370 -6.621 1.00 0.23 H new ATOM 0 HD22 LEU A 17 2.395 -16.131 -7.870 1.00 0.23 H new ATOM 0 HD23 LEU A 17 1.312 -16.223 -6.461 1.00 0.23 H new ATOM 332 N THR A 18 -2.272 -15.743 -6.672 1.00 13.02 N ATOM 333 CA THR A 18 -2.583 -15.274 -5.327 1.00 60.52 C ATOM 334 C THR A 18 -3.723 -16.079 -4.714 1.00 73.33 C ATOM 335 O THR A 18 -3.723 -16.362 -3.516 1.00 10.13 O ATOM 336 CB THR A 18 -2.965 -13.782 -5.326 1.00 63.25 C ATOM 337 OG1 THR A 18 -4.175 -13.586 -6.065 1.00 54.25 O ATOM 338 CG2 THR A 18 -1.853 -12.939 -5.932 1.00 3.12 C ATOM 0 H THR A 18 -2.446 -15.058 -7.408 1.00 13.02 H new ATOM 0 HA THR A 18 -1.682 -15.411 -4.729 1.00 60.52 H new ATOM 0 HB THR A 18 -3.116 -13.469 -4.293 1.00 63.25 H new ATOM 0 HG1 THR A 18 -4.287 -14.317 -6.708 1.00 54.25 H new ATOM 0 HG21 THR A 18 -2.145 -11.889 -5.921 1.00 3.12 H new ATOM 0 HG22 THR A 18 -0.940 -13.068 -5.350 1.00 3.12 H new ATOM 0 HG23 THR A 18 -1.676 -13.255 -6.960 1.00 3.12 H new ATOM 346 N HIS A 19 -4.695 -16.447 -5.544 1.00 2.11 N ATOM 347 CA HIS A 19 -5.842 -17.221 -5.083 1.00 24.31 C ATOM 348 C HIS A 19 -5.402 -18.587 -4.564 1.00 63.12 C ATOM 349 O HIS A 19 -6.079 -19.194 -3.735 1.00 32.42 O ATOM 350 CB HIS A 19 -6.855 -17.395 -6.215 1.00 2.24 C ATOM 351 CG HIS A 19 -8.149 -18.005 -5.772 1.00 22.42 C ATOM 352 ND1 HIS A 19 -8.554 -18.038 -4.454 1.00 43.40 N ATOM 353 CD2 HIS A 19 -9.132 -18.608 -6.481 1.00 22.03 C ATOM 354 CE1 HIS A 19 -9.729 -18.635 -4.371 1.00 61.34 C ATOM 355 NE2 HIS A 19 -10.102 -18.991 -5.588 1.00 11.45 N ATOM 0 H HIS A 19 -4.711 -16.222 -6.539 1.00 2.11 H new ATOM 0 HA HIS A 19 -6.313 -16.675 -4.265 1.00 24.31 H new ATOM 0 HB2 HIS A 19 -7.056 -16.422 -6.664 1.00 2.24 H new ATOM 0 HB3 HIS A 19 -6.415 -18.020 -6.992 1.00 2.24 H new ATOM 0 HD2 HIS A 19 -9.150 -18.760 -7.550 1.00 22.03 H new ATOM 0 HE1 HIS A 19 -10.290 -18.804 -3.463 1.00 61.34 H new ATOM 0 HE2 HIS A 19 -10.970 -19.472 -5.825 1.00 11.45 H new ATOM 363 N ARG A 20 -4.264 -19.064 -5.059 1.00 31.23 N ATOM 364 CA ARG A 20 -3.735 -20.359 -4.647 1.00 14.25 C ATOM 365 C ARG A 20 -2.561 -20.186 -3.687 1.00 74.22 C ATOM 366 O ARG A 20 -2.093 -21.151 -3.082 1.00 33.42 O ATOM 367 CB ARG A 20 -3.294 -21.166 -5.869 1.00 34.01 C ATOM 368 CG ARG A 20 -2.103 -20.566 -6.597 1.00 61.34 C ATOM 369 CD ARG A 20 -1.572 -21.508 -7.667 1.00 31.11 C ATOM 370 NE ARG A 20 -1.283 -22.836 -7.132 1.00 43.12 N ATOM 371 CZ ARG A 20 -1.118 -23.914 -7.891 1.00 11.21 C ATOM 372 NH1 ARG A 20 -1.213 -23.821 -9.210 1.00 54.11 N ATOM 373 NH2 ARG A 20 -0.857 -25.088 -7.330 1.00 40.22 N ATOM 0 H ARG A 20 -3.691 -18.573 -5.746 1.00 31.23 H new ATOM 0 HA ARG A 20 -4.528 -20.900 -4.130 1.00 14.25 H new ATOM 0 HB2 ARG A 20 -3.044 -22.179 -5.554 1.00 34.01 H new ATOM 0 HB3 ARG A 20 -4.131 -21.245 -6.563 1.00 34.01 H new ATOM 0 HG2 ARG A 20 -2.394 -19.620 -7.055 1.00 61.34 H new ATOM 0 HG3 ARG A 20 -1.312 -20.344 -5.881 1.00 61.34 H new ATOM 0 HD2 ARG A 20 -2.303 -21.592 -8.471 1.00 31.11 H new ATOM 0 HD3 ARG A 20 -0.666 -21.088 -8.103 1.00 31.11 H new ATOM 0 HE ARG A 20 -1.204 -22.942 -6.121 1.00 43.12 H new ATOM 0 HH11 ARG A 20 -1.413 -22.920 -9.645 1.00 54.11 H new ATOM 0 HH12 ARG A 20 -1.086 -24.650 -9.790 1.00 54.11 H new ATOM 0 HH21 ARG A 20 -0.783 -25.163 -6.315 1.00 40.22 H new ATOM 0 HH22 ARG A 20 -0.730 -25.915 -7.913 1.00 40.22 H new ATOM 387 N LEU A 21 -2.090 -18.951 -3.554 1.00 21.42 N ATOM 388 CA LEU A 21 -0.970 -18.652 -2.668 1.00 50.43 C ATOM 389 C LEU A 21 -1.465 -18.199 -1.298 1.00 60.52 C ATOM 390 O LEU A 21 -0.842 -18.486 -0.276 1.00 20.33 O ATOM 391 CB LEU A 21 -0.082 -17.569 -3.285 1.00 72.42 C ATOM 392 CG LEU A 21 0.700 -16.701 -2.300 1.00 0.45 C ATOM 393 CD1 LEU A 21 1.634 -17.557 -1.458 1.00 50.42 C ATOM 394 CD2 LEU A 21 1.481 -15.625 -3.040 1.00 65.22 C ATOM 0 H LEU A 21 -2.466 -18.141 -4.048 1.00 21.42 H new ATOM 0 HA LEU A 21 -0.386 -19.564 -2.540 1.00 50.43 H new ATOM 0 HB2 LEU A 21 0.628 -18.049 -3.958 1.00 72.42 H new ATOM 0 HB3 LEU A 21 -0.708 -16.918 -3.895 1.00 72.42 H new ATOM 0 HG LEU A 21 -0.011 -16.212 -1.634 1.00 0.45 H new ATOM 0 HD11 LEU A 21 2.182 -16.921 -0.763 1.00 50.42 H new ATOM 0 HD12 LEU A 21 1.051 -18.289 -0.898 1.00 50.42 H new ATOM 0 HD13 LEU A 21 2.339 -18.075 -2.109 1.00 50.42 H new ATOM 0 HD21 LEU A 21 2.032 -15.017 -2.322 1.00 65.22 H new ATOM 0 HD22 LEU A 21 2.181 -16.094 -3.731 1.00 65.22 H new ATOM 0 HD23 LEU A 21 0.790 -14.992 -3.597 1.00 65.22 H new ATOM 406 N PHE A 22 -2.590 -17.493 -1.285 1.00 13.30 N ATOM 407 CA PHE A 22 -3.170 -17.002 -0.040 1.00 52.13 C ATOM 408 C PHE A 22 -4.151 -18.017 0.540 1.00 4.34 C ATOM 409 O PHE A 22 -4.379 -18.054 1.750 1.00 42.44 O ATOM 410 CB PHE A 22 -3.880 -15.667 -0.275 1.00 40.12 C ATOM 411 CG PHE A 22 -2.943 -14.496 -0.358 1.00 22.12 C ATOM 412 CD1 PHE A 22 -2.477 -13.882 0.794 1.00 63.33 C ATOM 413 CD2 PHE A 22 -2.527 -14.010 -1.587 1.00 14.41 C ATOM 414 CE1 PHE A 22 -1.615 -12.804 0.720 1.00 21.33 C ATOM 415 CE2 PHE A 22 -1.665 -12.932 -1.667 1.00 33.15 C ATOM 416 CZ PHE A 22 -1.208 -12.329 -0.511 1.00 63.42 C ATOM 0 H PHE A 22 -3.119 -17.248 -2.122 1.00 13.30 H new ATOM 0 HA PHE A 22 -2.361 -16.855 0.675 1.00 52.13 H new ATOM 0 HB2 PHE A 22 -4.455 -15.728 -1.199 1.00 40.12 H new ATOM 0 HB3 PHE A 22 -4.592 -15.496 0.533 1.00 40.12 H new ATOM 0 HD1 PHE A 22 -2.791 -14.250 1.760 1.00 63.33 H new ATOM 0 HD2 PHE A 22 -2.880 -14.479 -2.493 1.00 14.41 H new ATOM 0 HE1 PHE A 22 -1.260 -12.333 1.625 1.00 21.33 H new ATOM 0 HE2 PHE A 22 -1.349 -12.562 -2.631 1.00 33.15 H new ATOM 0 HZ PHE A 22 -0.534 -11.488 -0.570 1.00 63.42 H new ATOM 426 N ARG A 23 -4.728 -18.838 -0.331 1.00 24.25 N ATOM 427 CA ARG A 23 -5.685 -19.852 0.095 1.00 62.45 C ATOM 428 C ARG A 23 -5.015 -21.219 0.208 1.00 2.43 C ATOM 429 O ARG A 23 -5.458 -22.077 0.972 1.00 52.24 O ATOM 430 CB ARG A 23 -6.853 -19.926 -0.890 1.00 52.02 C ATOM 431 CG ARG A 23 -7.444 -18.569 -1.237 1.00 62.10 C ATOM 432 CD ARG A 23 -8.119 -17.931 -0.033 1.00 24.11 C ATOM 433 NE ARG A 23 -8.780 -16.675 -0.378 1.00 22.34 N ATOM 434 CZ ARG A 23 -9.377 -15.891 0.513 1.00 51.25 C ATOM 435 NH1 ARG A 23 -9.396 -16.231 1.794 1.00 43.31 N ATOM 436 NH2 ARG A 23 -9.957 -14.763 0.121 1.00 31.24 N ATOM 0 H ARG A 23 -4.550 -18.821 -1.335 1.00 24.25 H new ATOM 0 HA ARG A 23 -6.063 -19.569 1.077 1.00 62.45 H new ATOM 0 HB2 ARG A 23 -6.515 -20.410 -1.806 1.00 52.02 H new ATOM 0 HB3 ARG A 23 -7.635 -20.556 -0.466 1.00 52.02 H new ATOM 0 HG2 ARG A 23 -6.656 -17.911 -1.605 1.00 62.10 H new ATOM 0 HG3 ARG A 23 -8.168 -18.682 -2.044 1.00 62.10 H new ATOM 0 HD2 ARG A 23 -8.851 -18.624 0.382 1.00 24.11 H new ATOM 0 HD3 ARG A 23 -7.377 -17.749 0.744 1.00 24.11 H new ATOM 0 HE ARG A 23 -8.783 -16.384 -1.356 1.00 22.34 H new ATOM 0 HH11 ARG A 23 -8.951 -17.097 2.098 1.00 43.31 H new ATOM 0 HH12 ARG A 23 -9.855 -15.627 2.475 1.00 43.31 H new ATOM 0 HH21 ARG A 23 -9.944 -14.499 -0.864 1.00 31.24 H new ATOM 0 HH22 ARG A 23 -10.415 -14.161 0.805 1.00 31.24 H new ATOM 450 N ARG A 24 -3.945 -21.413 -0.556 1.00 52.12 N ATOM 451 CA ARG A 24 -3.215 -22.675 -0.542 1.00 53.24 C ATOM 452 C ARG A 24 -1.710 -22.433 -0.613 1.00 33.23 C ATOM 453 O ARG A 24 -0.915 -23.355 -0.433 1.00 63.44 O ATOM 454 CB ARG A 24 -3.656 -23.556 -1.712 1.00 72.34 C ATOM 455 CG ARG A 24 -4.749 -24.549 -1.349 1.00 44.22 C ATOM 456 CD ARG A 24 -5.852 -24.570 -2.395 1.00 72.12 C ATOM 457 NE ARG A 24 -6.701 -25.752 -2.271 1.00 14.30 N ATOM 458 CZ ARG A 24 -7.775 -25.968 -3.023 1.00 0.51 C ATOM 459 NH1 ARG A 24 -8.128 -25.086 -3.948 1.00 72.34 N ATOM 460 NH2 ARG A 24 -8.497 -27.067 -2.850 1.00 73.12 N ATOM 0 H ARG A 24 -3.564 -20.713 -1.192 1.00 52.12 H new ATOM 0 HA ARG A 24 -3.440 -23.186 0.394 1.00 53.24 H new ATOM 0 HB2 ARG A 24 -4.010 -22.919 -2.522 1.00 72.34 H new ATOM 0 HB3 ARG A 24 -2.792 -24.102 -2.091 1.00 72.34 H new ATOM 0 HG2 ARG A 24 -4.319 -25.546 -1.252 1.00 44.22 H new ATOM 0 HG3 ARG A 24 -5.171 -24.288 -0.379 1.00 44.22 H new ATOM 0 HD2 ARG A 24 -6.463 -23.673 -2.296 1.00 72.12 H new ATOM 0 HD3 ARG A 24 -5.408 -24.545 -3.390 1.00 72.12 H new ATOM 0 HE ARG A 24 -6.456 -26.450 -1.569 1.00 14.30 H new ATOM 0 HH11 ARG A 24 -7.575 -24.240 -4.083 1.00 72.34 H new ATOM 0 HH12 ARG A 24 -8.953 -25.254 -4.524 1.00 72.34 H new ATOM 0 HH21 ARG A 24 -8.228 -27.747 -2.139 1.00 73.12 H new ATOM 0 HH22 ARG A 24 -9.321 -27.232 -3.428 1.00 73.12 H new