USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LYS N :NH3+ -152:sc= -0.0453 (180deg=-0.485) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 30:sc= -1.4! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 83:sc= 0.473 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 9 ASN : amide:sc= -0.55 K(o=-0.55,f=-1.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0707 USER MOD Single : A 16 HIS : no HD1:sc=-0.00299 X(o=-0.003,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.290 -1.279 0.045 1.00 13.31 N ATOM 2 CA LYS A 1 2.252 -0.406 -1.122 1.00 52.13 C ATOM 3 C LYS A 1 1.482 -1.059 -2.265 1.00 74.44 C ATOM 4 O LYS A 1 2.067 -1.720 -3.124 1.00 4.24 O ATOM 5 CB LYS A 1 3.673 -0.068 -1.578 1.00 51.14 C ATOM 6 CG LYS A 1 4.474 0.709 -0.548 1.00 53.41 C ATOM 7 CD LYS A 1 5.876 0.145 -0.390 1.00 35.13 C ATOM 8 CE LYS A 1 6.898 1.247 -0.159 1.00 15.53 C ATOM 9 NZ LYS A 1 7.910 0.860 0.862 1.00 64.02 N ATOM 0 H1 LYS A 1 2.368 -0.703 0.907 1.00 13.31 H new ATOM 0 H2 LYS A 1 1.418 -1.844 0.084 1.00 13.31 H new ATOM 0 H3 LYS A 1 3.111 -1.914 -0.023 1.00 13.31 H new ATOM 0 HA LYS A 1 1.739 0.513 -0.840 1.00 52.13 H new ATOM 0 HB2 LYS A 1 4.200 -0.993 -1.813 1.00 51.14 H new ATOM 0 HB3 LYS A 1 3.622 0.512 -2.499 1.00 51.14 H new ATOM 0 HG2 LYS A 1 4.534 1.756 -0.846 1.00 53.41 H new ATOM 0 HG3 LYS A 1 3.959 0.680 0.412 1.00 53.41 H new ATOM 0 HD2 LYS A 1 5.896 -0.553 0.447 1.00 35.13 H new ATOM 0 HD3 LYS A 1 6.145 -0.420 -1.282 1.00 35.13 H new ATOM 0 HE2 LYS A 1 7.400 1.479 -1.098 1.00 15.53 H new ATOM 0 HE3 LYS A 1 6.387 2.155 0.162 1.00 15.53 H new ATOM 0 HZ1 LYS A 1 8.588 1.638 0.991 1.00 64.02 H new ATOM 0 HZ2 LYS A 1 7.434 0.663 1.765 1.00 64.02 H new ATOM 0 HZ3 LYS A 1 8.416 0.009 0.544 1.00 64.02 H new ATOM 23 N TYR A 2 0.167 -0.870 -2.271 1.00 51.22 N ATOM 24 CA TYR A 2 -0.683 -1.442 -3.309 1.00 12.35 C ATOM 25 C TYR A 2 -1.428 -0.347 -4.067 1.00 63.54 C ATOM 26 O TYR A 2 -2.604 -0.496 -4.396 1.00 70.34 O ATOM 27 CB TYR A 2 -1.683 -2.423 -2.694 1.00 52.33 C ATOM 28 CG TYR A 2 -2.009 -3.596 -3.590 1.00 65.35 C ATOM 29 CD1 TYR A 2 -2.154 -3.429 -4.962 1.00 34.20 C ATOM 30 CD2 TYR A 2 -2.169 -4.873 -3.065 1.00 50.23 C ATOM 31 CE1 TYR A 2 -2.452 -4.499 -5.784 1.00 53.41 C ATOM 32 CE2 TYR A 2 -2.466 -5.948 -3.880 1.00 64.32 C ATOM 33 CZ TYR A 2 -2.607 -5.756 -5.239 1.00 3.03 C ATOM 34 OH TYR A 2 -2.902 -6.824 -6.055 1.00 31.05 O ATOM 0 H TYR A 2 -0.334 -0.325 -1.569 1.00 51.22 H new ATOM 0 HA TYR A 2 -0.045 -1.977 -4.013 1.00 12.35 H new ATOM 0 HB2 TYR A 2 -1.281 -2.797 -1.752 1.00 52.33 H new ATOM 0 HB3 TYR A 2 -2.604 -1.890 -2.458 1.00 52.33 H new ATOM 0 HD1 TYR A 2 -2.032 -2.446 -5.393 1.00 34.20 H new ATOM 0 HD2 TYR A 2 -2.059 -5.027 -2.002 1.00 50.23 H new ATOM 0 HE1 TYR A 2 -2.563 -4.351 -6.848 1.00 53.41 H new ATOM 0 HE2 TYR A 2 -2.587 -6.934 -3.456 1.00 64.32 H new ATOM 0 HH TYR A 2 -2.517 -6.673 -6.943 1.00 31.05 H new ATOM 44 N GLU A 3 -0.732 0.752 -4.342 1.00 20.41 N ATOM 45 CA GLU A 3 -1.327 1.871 -5.062 1.00 2.41 C ATOM 46 C GLU A 3 -0.565 2.154 -6.354 1.00 32.22 C ATOM 47 O GLU A 3 -1.163 2.294 -7.421 1.00 72.51 O ATOM 48 CB GLU A 3 -1.341 3.123 -4.181 1.00 71.25 C ATOM 49 CG GLU A 3 -1.934 2.890 -2.802 1.00 24.41 C ATOM 50 CD GLU A 3 -3.424 2.614 -2.846 1.00 51.11 C ATOM 51 OE1 GLU A 3 -4.195 3.565 -3.092 1.00 15.25 O ATOM 52 OE2 GLU A 3 -3.819 1.449 -2.635 1.00 71.42 O ATOM 0 H GLU A 3 0.243 0.891 -4.077 1.00 20.41 H new ATOM 0 HA GLU A 3 -2.352 1.602 -5.317 1.00 2.41 H new ATOM 0 HB2 GLU A 3 -0.321 3.491 -4.071 1.00 71.25 H new ATOM 0 HB3 GLU A 3 -1.910 3.905 -4.684 1.00 71.25 H new ATOM 0 HG2 GLU A 3 -1.426 2.049 -2.330 1.00 24.41 H new ATOM 0 HG3 GLU A 3 -1.749 3.765 -2.179 1.00 24.41 H new ATOM 59 N ILE A 4 0.757 2.237 -6.248 1.00 73.12 N ATOM 60 CA ILE A 4 1.600 2.502 -7.407 1.00 71.01 C ATOM 61 C ILE A 4 2.663 1.421 -7.573 1.00 34.14 C ATOM 62 O ILE A 4 3.328 1.341 -8.606 1.00 21.12 O ATOM 63 CB ILE A 4 2.292 3.874 -7.298 1.00 72.41 C ATOM 64 CG1 ILE A 4 2.839 4.303 -8.661 1.00 11.01 C ATOM 65 CG2 ILE A 4 3.408 3.823 -6.265 1.00 54.41 C ATOM 66 CD1 ILE A 4 3.539 5.643 -8.636 1.00 4.53 C ATOM 0 H ILE A 4 1.267 2.125 -5.372 1.00 73.12 H new ATOM 0 HA ILE A 4 0.946 2.502 -8.279 1.00 71.01 H new ATOM 0 HB ILE A 4 1.557 4.611 -6.974 1.00 72.41 H new ATOM 0 HG12 ILE A 4 3.536 3.545 -9.019 1.00 11.01 H new ATOM 0 HG13 ILE A 4 2.018 4.344 -9.376 1.00 11.01 H new ATOM 0 HG21 ILE A 4 3.888 4.800 -6.199 1.00 54.41 H new ATOM 0 HG22 ILE A 4 2.992 3.557 -5.293 1.00 54.41 H new ATOM 0 HG23 ILE A 4 4.145 3.076 -6.562 1.00 54.41 H new ATOM 0 HD11 ILE A 4 3.901 5.883 -9.636 1.00 4.53 H new ATOM 0 HD12 ILE A 4 2.840 6.413 -8.309 1.00 4.53 H new ATOM 0 HD13 ILE A 4 4.381 5.601 -7.946 1.00 4.53 H new ATOM 78 N THR A 5 2.816 0.588 -6.548 1.00 4.02 N ATOM 79 CA THR A 5 3.797 -0.489 -6.579 1.00 63.41 C ATOM 80 C THR A 5 3.162 -1.798 -7.033 1.00 71.52 C ATOM 81 O THR A 5 3.370 -2.243 -8.163 1.00 32.23 O ATOM 82 CB THR A 5 4.446 -0.699 -5.198 1.00 10.22 C ATOM 83 OG1 THR A 5 5.315 0.398 -4.893 1.00 64.55 O ATOM 84 CG2 THR A 5 5.232 -2.001 -5.161 1.00 14.03 C ATOM 0 H THR A 5 2.273 0.639 -5.686 1.00 4.02 H new ATOM 0 HA THR A 5 4.566 -0.194 -7.293 1.00 63.41 H new ATOM 0 HB THR A 5 3.652 -0.751 -4.453 1.00 10.22 H new ATOM 0 HG1 THR A 5 5.722 0.258 -4.013 1.00 64.55 H new ATOM 0 HG21 THR A 5 5.681 -2.127 -4.176 1.00 14.03 H new ATOM 0 HG22 THR A 5 4.562 -2.836 -5.364 1.00 14.03 H new ATOM 0 HG23 THR A 5 6.017 -1.974 -5.917 1.00 14.03 H new ATOM 92 N THR A 6 2.385 -2.413 -6.146 1.00 52.24 N ATOM 93 CA THR A 6 1.719 -3.672 -6.456 1.00 40.31 C ATOM 94 C THR A 6 0.580 -3.462 -7.448 1.00 24.12 C ATOM 95 O THR A 6 0.184 -4.388 -8.157 1.00 1.34 O ATOM 96 CB THR A 6 1.161 -4.340 -5.185 1.00 43.22 C ATOM 97 OG1 THR A 6 2.200 -4.482 -4.210 1.00 44.02 O ATOM 98 CG2 THR A 6 0.570 -5.704 -5.506 1.00 72.10 C ATOM 0 H THR A 6 2.202 -2.059 -5.207 1.00 52.24 H new ATOM 0 HA THR A 6 2.469 -4.325 -6.901 1.00 40.31 H new ATOM 0 HB THR A 6 0.371 -3.705 -4.784 1.00 43.22 H new ATOM 0 HG1 THR A 6 2.302 -3.642 -3.716 1.00 44.02 H new ATOM 0 HG21 THR A 6 0.182 -6.156 -4.593 1.00 72.10 H new ATOM 0 HG22 THR A 6 -0.240 -5.589 -6.226 1.00 72.10 H new ATOM 0 HG23 THR A 6 1.343 -6.345 -5.929 1.00 72.10 H new ATOM 106 N ILE A 7 0.059 -2.241 -7.493 1.00 51.21 N ATOM 107 CA ILE A 7 -1.033 -1.910 -8.400 1.00 33.30 C ATOM 108 C ILE A 7 -0.596 -2.035 -9.856 1.00 32.25 C ATOM 109 O ILE A 7 -1.410 -2.309 -10.738 1.00 70.22 O ATOM 110 CB ILE A 7 -1.557 -0.483 -8.154 1.00 33.23 C ATOM 111 CG1 ILE A 7 -2.932 -0.530 -7.484 1.00 53.22 C ATOM 112 CG2 ILE A 7 -1.625 0.289 -9.463 1.00 13.35 C ATOM 113 CD1 ILE A 7 -4.011 -1.127 -8.360 1.00 71.04 C ATOM 0 H ILE A 7 0.375 -1.464 -6.912 1.00 51.21 H new ATOM 0 HA ILE A 7 -1.834 -2.622 -8.201 1.00 33.30 H new ATOM 0 HB ILE A 7 -0.866 0.032 -7.487 1.00 33.23 H new ATOM 0 HG12 ILE A 7 -2.859 -1.111 -6.564 1.00 53.22 H new ATOM 0 HG13 ILE A 7 -3.224 0.481 -7.200 1.00 53.22 H new ATOM 0 HG21 ILE A 7 -1.997 1.296 -9.273 1.00 13.35 H new ATOM 0 HG22 ILE A 7 -0.630 0.347 -9.903 1.00 13.35 H new ATOM 0 HG23 ILE A 7 -2.297 -0.222 -10.152 1.00 13.35 H new ATOM 0 HD11 ILE A 7 -4.958 -1.128 -7.821 1.00 71.04 H new ATOM 0 HD12 ILE A 7 -4.112 -0.534 -9.269 1.00 71.04 H new ATOM 0 HD13 ILE A 7 -3.742 -2.150 -8.623 1.00 71.04 H new ATOM 125 N HIS A 8 0.695 -1.834 -10.099 1.00 40.03 N ATOM 126 CA HIS A 8 1.242 -1.926 -11.448 1.00 72.54 C ATOM 127 C HIS A 8 2.214 -3.097 -11.562 1.00 35.23 C ATOM 128 O HIS A 8 2.796 -3.332 -12.619 1.00 62.43 O ATOM 129 CB HIS A 8 1.948 -0.624 -11.826 1.00 1.14 C ATOM 130 CG HIS A 8 1.282 0.116 -12.944 1.00 41.43 C ATOM 131 ND1 HIS A 8 1.724 0.064 -14.250 1.00 31.05 N ATOM 132 CD2 HIS A 8 0.199 0.929 -12.948 1.00 24.45 C ATOM 133 CE1 HIS A 8 0.943 0.813 -15.007 1.00 12.32 C ATOM 134 NE2 HIS A 8 0.009 1.349 -14.241 1.00 24.10 N ATOM 0 H HIS A 8 1.382 -1.606 -9.380 1.00 40.03 H new ATOM 0 HA HIS A 8 0.415 -2.095 -12.137 1.00 72.54 H new ATOM 0 HB2 HIS A 8 1.993 0.023 -10.950 1.00 1.14 H new ATOM 0 HB3 HIS A 8 2.976 -0.847 -12.111 1.00 1.14 H new ATOM 0 HD2 HIS A 8 -0.403 1.197 -12.093 1.00 24.45 H new ATOM 0 HE1 HIS A 8 1.050 0.962 -16.071 1.00 12.32 H new ATOM 0 HE2 HIS A 8 -0.732 1.973 -14.559 1.00 24.10 H new ATOM 142 N ASN A 9 2.383 -3.827 -10.464 1.00 63.42 N ATOM 143 CA ASN A 9 3.286 -4.973 -10.440 1.00 53.13 C ATOM 144 C ASN A 9 2.503 -6.282 -10.430 1.00 75.23 C ATOM 145 O ASN A 9 2.911 -7.267 -11.047 1.00 31.55 O ATOM 146 CB ASN A 9 4.200 -4.903 -9.215 1.00 52.04 C ATOM 147 CG ASN A 9 4.608 -6.277 -8.720 1.00 3.23 C ATOM 148 OD1 ASN A 9 4.995 -7.143 -9.505 1.00 14.31 O ATOM 149 ND2 ASN A 9 4.524 -6.482 -7.410 1.00 61.34 N ATOM 0 H ASN A 9 1.907 -3.646 -9.580 1.00 63.42 H new ATOM 0 HA ASN A 9 3.896 -4.942 -11.343 1.00 53.13 H new ATOM 0 HB2 ASN A 9 5.093 -4.329 -9.463 1.00 52.04 H new ATOM 0 HB3 ASN A 9 3.690 -4.368 -8.414 1.00 52.04 H new ATOM 0 HD21 ASN A 9 4.786 -7.386 -7.017 1.00 61.34 H new ATOM 0 HD22 ASN A 9 4.198 -5.735 -6.797 1.00 61.34 H new ATOM 156 N LEU A 10 1.375 -6.285 -9.728 1.00 23.45 N ATOM 157 CA LEU A 10 0.533 -7.473 -9.637 1.00 63.23 C ATOM 158 C LEU A 10 -0.732 -7.308 -10.473 1.00 32.42 C ATOM 159 O LEU A 10 -1.563 -8.214 -10.545 1.00 52.01 O ATOM 160 CB LEU A 10 0.163 -7.750 -8.179 1.00 71.42 C ATOM 161 CG LEU A 10 -0.793 -8.920 -7.940 1.00 65.01 C ATOM 162 CD1 LEU A 10 -0.308 -10.163 -8.671 1.00 15.30 C ATOM 163 CD2 LEU A 10 -0.935 -9.197 -6.450 1.00 43.44 C ATOM 0 H LEU A 10 1.022 -5.478 -9.213 1.00 23.45 H new ATOM 0 HA LEU A 10 1.097 -8.319 -10.028 1.00 63.23 H new ATOM 0 HB2 LEU A 10 1.081 -7.937 -7.621 1.00 71.42 H new ATOM 0 HB3 LEU A 10 -0.286 -6.849 -7.761 1.00 71.42 H new ATOM 0 HG LEU A 10 -1.773 -8.650 -8.334 1.00 65.01 H new ATOM 0 HD11 LEU A 10 -1.000 -10.985 -8.490 1.00 15.30 H new ATOM 0 HD12 LEU A 10 -0.258 -9.960 -9.741 1.00 15.30 H new ATOM 0 HD13 LEU A 10 0.683 -10.436 -8.307 1.00 15.30 H new ATOM 0 HD21 LEU A 10 -1.619 -10.032 -6.299 1.00 43.44 H new ATOM 0 HD22 LEU A 10 0.040 -9.446 -6.032 1.00 43.44 H new ATOM 0 HD23 LEU A 10 -1.328 -8.311 -5.951 1.00 43.44 H new ATOM 175 N PHE A 11 -0.871 -6.147 -11.104 1.00 71.42 N ATOM 176 CA PHE A 11 -2.035 -5.864 -11.936 1.00 63.13 C ATOM 177 C PHE A 11 -1.614 -5.535 -13.366 1.00 0.04 C ATOM 178 O PHE A 11 -2.453 -5.256 -14.222 1.00 40.32 O ATOM 179 CB PHE A 11 -2.838 -4.702 -11.349 1.00 4.35 C ATOM 180 CG PHE A 11 -4.272 -5.047 -11.065 1.00 4.33 C ATOM 181 CD1 PHE A 11 -4.622 -5.698 -9.893 1.00 75.02 C ATOM 182 CD2 PHE A 11 -5.269 -4.720 -11.970 1.00 23.23 C ATOM 183 CE1 PHE A 11 -5.941 -6.017 -9.629 1.00 12.33 C ATOM 184 CE2 PHE A 11 -6.589 -5.036 -11.711 1.00 0.25 C ATOM 185 CZ PHE A 11 -6.926 -5.686 -10.539 1.00 44.02 C ATOM 0 H PHE A 11 -0.192 -5.387 -11.055 1.00 71.42 H new ATOM 0 HA PHE A 11 -2.662 -6.756 -11.956 1.00 63.13 H new ATOM 0 HB2 PHE A 11 -2.362 -4.372 -10.425 1.00 4.35 H new ATOM 0 HB3 PHE A 11 -2.805 -3.861 -12.042 1.00 4.35 H new ATOM 0 HD1 PHE A 11 -3.856 -5.959 -9.178 1.00 75.02 H new ATOM 0 HD2 PHE A 11 -5.012 -4.213 -12.888 1.00 23.23 H new ATOM 0 HE1 PHE A 11 -6.201 -6.525 -8.712 1.00 12.33 H new ATOM 0 HE2 PHE A 11 -7.357 -4.775 -12.424 1.00 0.25 H new ATOM 0 HZ PHE A 11 -7.957 -5.935 -10.335 1.00 44.02 H new ATOM 195 N ARG A 12 -0.309 -5.570 -13.615 1.00 10.42 N ATOM 196 CA ARG A 12 0.224 -5.273 -14.939 1.00 60.41 C ATOM 197 C ARG A 12 -0.389 -6.194 -15.990 1.00 52.13 C ATOM 198 O ARG A 12 -0.611 -5.790 -17.132 1.00 14.32 O ATOM 199 CB ARG A 12 1.747 -5.420 -14.944 1.00 12.44 C ATOM 200 CG ARG A 12 2.238 -6.695 -14.279 1.00 62.20 C ATOM 201 CD ARG A 12 3.629 -7.075 -14.762 1.00 42.12 C ATOM 202 NE ARG A 12 4.599 -6.008 -14.531 1.00 22.15 N ATOM 203 CZ ARG A 12 5.889 -6.110 -14.830 1.00 63.03 C ATOM 204 NH1 ARG A 12 6.362 -7.225 -15.371 1.00 54.41 N ATOM 205 NH2 ARG A 12 6.710 -5.095 -14.590 1.00 32.45 N ATOM 0 H ARG A 12 0.398 -5.801 -12.917 1.00 10.42 H new ATOM 0 HA ARG A 12 -0.036 -4.244 -15.185 1.00 60.41 H new ATOM 0 HB2 ARG A 12 2.102 -5.398 -15.974 1.00 12.44 H new ATOM 0 HB3 ARG A 12 2.188 -4.562 -14.436 1.00 12.44 H new ATOM 0 HG2 ARG A 12 2.251 -6.561 -13.197 1.00 62.20 H new ATOM 0 HG3 ARG A 12 1.543 -7.508 -14.491 1.00 62.20 H new ATOM 0 HD2 ARG A 12 3.956 -7.980 -14.249 1.00 42.12 H new ATOM 0 HD3 ARG A 12 3.592 -7.307 -15.826 1.00 42.12 H new ATOM 0 HE ARG A 12 4.268 -5.137 -14.117 1.00 22.15 H new ATOM 0 HH11 ARG A 12 5.734 -8.007 -15.558 1.00 54.41 H new ATOM 0 HH12 ARG A 12 7.353 -7.300 -15.600 1.00 54.41 H new ATOM 0 HH21 ARG A 12 6.350 -4.235 -14.175 1.00 32.45 H new ATOM 0 HH22 ARG A 12 7.700 -5.175 -14.820 1.00 32.45 H new ATOM 219 N LYS A 13 -0.660 -7.434 -15.598 1.00 12.04 N ATOM 220 CA LYS A 13 -1.248 -8.413 -16.504 1.00 53.12 C ATOM 221 C LYS A 13 -2.761 -8.239 -16.586 1.00 14.51 C ATOM 222 O LYS A 13 -3.425 -8.865 -17.413 1.00 40.14 O ATOM 223 CB LYS A 13 -0.912 -9.833 -16.043 1.00 10.35 C ATOM 224 CG LYS A 13 -1.474 -10.176 -14.674 1.00 72.40 C ATOM 225 CD LYS A 13 -2.077 -11.571 -14.653 1.00 61.11 C ATOM 226 CE LYS A 13 -1.072 -12.605 -14.169 1.00 60.31 C ATOM 227 NZ LYS A 13 -1.727 -13.694 -13.392 1.00 60.04 N ATOM 0 H LYS A 13 -0.481 -7.785 -14.657 1.00 12.04 H new ATOM 0 HA LYS A 13 -0.827 -8.251 -17.496 1.00 53.12 H new ATOM 0 HB2 LYS A 13 -1.298 -10.544 -16.774 1.00 10.35 H new ATOM 0 HB3 LYS A 13 0.171 -9.953 -16.022 1.00 10.35 H new ATOM 0 HG2 LYS A 13 -0.683 -10.109 -13.928 1.00 72.40 H new ATOM 0 HG3 LYS A 13 -2.235 -9.446 -14.398 1.00 72.40 H new ATOM 0 HD2 LYS A 13 -2.952 -11.581 -14.003 1.00 61.11 H new ATOM 0 HD3 LYS A 13 -2.420 -11.836 -15.653 1.00 61.11 H new ATOM 0 HE2 LYS A 13 -0.550 -13.033 -15.025 1.00 60.31 H new ATOM 0 HE3 LYS A 13 -0.320 -12.118 -13.548 1.00 60.31 H new ATOM 0 HZ1 LYS A 13 -1.009 -14.378 -13.080 1.00 60.04 H new ATOM 0 HZ2 LYS A 13 -2.204 -13.289 -12.561 1.00 60.04 H new ATOM 0 HZ3 LYS A 13 -2.427 -14.176 -13.992 1.00 60.04 H new ATOM 241 N LEU A 14 -3.301 -7.384 -15.724 1.00 51.43 N ATOM 242 CA LEU A 14 -4.737 -7.125 -15.700 1.00 63.42 C ATOM 243 C LEU A 14 -5.064 -5.803 -16.386 1.00 3.43 C ATOM 244 O LEU A 14 -6.061 -5.690 -17.099 1.00 51.04 O ATOM 245 CB LEU A 14 -5.247 -7.106 -14.258 1.00 51.53 C ATOM 246 CG LEU A 14 -5.295 -8.457 -13.544 1.00 43.14 C ATOM 247 CD1 LEU A 14 -5.781 -8.288 -12.113 1.00 41.14 C ATOM 248 CD2 LEU A 14 -6.188 -9.429 -14.302 1.00 3.03 C ATOM 0 H LEU A 14 -2.766 -6.858 -15.033 1.00 51.43 H new ATOM 0 HA LEU A 14 -5.235 -7.927 -16.244 1.00 63.42 H new ATOM 0 HB2 LEU A 14 -4.614 -6.434 -13.679 1.00 51.53 H new ATOM 0 HB3 LEU A 14 -6.250 -6.680 -14.254 1.00 51.53 H new ATOM 0 HG LEU A 14 -4.286 -8.868 -13.516 1.00 43.14 H new ATOM 0 HD11 LEU A 14 -5.809 -9.260 -11.621 1.00 41.14 H new ATOM 0 HD12 LEU A 14 -5.102 -7.627 -11.574 1.00 41.14 H new ATOM 0 HD13 LEU A 14 -6.781 -7.855 -12.117 1.00 41.14 H new ATOM 0 HD21 LEU A 14 -6.211 -10.385 -13.780 1.00 3.03 H new ATOM 0 HD22 LEU A 14 -7.198 -9.024 -14.362 1.00 3.03 H new ATOM 0 HD23 LEU A 14 -5.796 -9.574 -15.308 1.00 3.03 H new ATOM 260 N THR A 15 -4.216 -4.803 -16.166 1.00 44.42 N ATOM 261 CA THR A 15 -4.413 -3.488 -16.763 1.00 53.21 C ATOM 262 C THR A 15 -4.281 -3.547 -18.281 1.00 30.44 C ATOM 263 O THR A 15 -5.046 -2.911 -19.006 1.00 43.50 O ATOM 264 CB THR A 15 -3.405 -2.463 -16.211 1.00 44.22 C ATOM 265 OG1 THR A 15 -2.110 -2.695 -16.778 1.00 54.12 O ATOM 266 CG2 THR A 15 -3.322 -2.548 -14.695 1.00 10.44 C ATOM 0 H THR A 15 -3.386 -4.879 -15.578 1.00 44.42 H new ATOM 0 HA THR A 15 -5.422 -3.171 -16.501 1.00 53.21 H new ATOM 0 HB THR A 15 -3.748 -1.465 -16.485 1.00 44.22 H new ATOM 0 HG1 THR A 15 -1.475 -2.038 -16.423 1.00 54.12 H new ATOM 0 HG21 THR A 15 -2.604 -1.815 -14.328 1.00 10.44 H new ATOM 0 HG22 THR A 15 -4.302 -2.342 -14.265 1.00 10.44 H new ATOM 0 HG23 THR A 15 -3.000 -3.548 -14.404 1.00 10.44 H new ATOM 274 N HIS A 16 -3.307 -4.317 -18.755 1.00 44.04 N ATOM 275 CA HIS A 16 -3.075 -4.461 -20.188 1.00 53.43 C ATOM 276 C HIS A 16 -4.110 -5.391 -20.815 1.00 5.00 C ATOM 277 O HIS A 16 -4.381 -5.315 -22.013 1.00 72.43 O ATOM 278 CB HIS A 16 -1.667 -4.996 -20.448 1.00 21.12 C ATOM 279 CG HIS A 16 -1.231 -4.868 -21.875 1.00 20.10 C ATOM 280 ND1 HIS A 16 -0.456 -3.824 -22.334 1.00 62.34 N ATOM 281 CD2 HIS A 16 -1.465 -5.661 -22.947 1.00 23.24 C ATOM 282 CE1 HIS A 16 -0.233 -3.980 -23.627 1.00 60.02 C ATOM 283 NE2 HIS A 16 -0.834 -5.088 -24.023 1.00 40.51 N ATOM 0 H HIS A 16 -2.666 -4.851 -18.168 1.00 44.04 H new ATOM 0 HA HIS A 16 -3.171 -3.477 -20.647 1.00 53.43 H new ATOM 0 HB2 HIS A 16 -0.961 -4.462 -19.812 1.00 21.12 H new ATOM 0 HB3 HIS A 16 -1.627 -6.046 -20.157 1.00 21.12 H new ATOM 0 HD2 HIS A 16 -2.041 -6.575 -22.954 1.00 23.24 H new ATOM 0 HE1 HIS A 16 0.343 -3.315 -24.254 1.00 60.02 H new ATOM 0 HE2 HIS A 16 -0.830 -5.458 -24.974 1.00 40.51 H new ATOM 291 N ARG A 17 -4.682 -6.268 -19.997 1.00 12.01 N ATOM 292 CA ARG A 17 -5.685 -7.214 -20.472 1.00 23.13 C ATOM 293 C ARG A 17 -7.094 -6.686 -20.218 1.00 63.20 C ATOM 294 O ARG A 17 -7.643 -5.937 -21.027 1.00 63.23 O ATOM 295 CB ARG A 17 -5.505 -8.569 -19.784 1.00 5.41 C ATOM 296 CG ARG A 17 -4.445 -9.445 -20.432 1.00 54.15 C ATOM 297 CD ARG A 17 -3.061 -8.829 -20.309 1.00 24.03 C ATOM 298 NE ARG A 17 -2.049 -9.822 -19.958 1.00 32.33 N ATOM 299 CZ ARG A 17 -0.745 -9.635 -20.128 1.00 71.21 C ATOM 300 NH1 ARG A 17 -0.297 -8.498 -20.641 1.00 63.05 N ATOM 301 NH2 ARG A 17 0.113 -10.587 -19.784 1.00 44.31 N ATOM 0 H ARG A 17 -4.468 -6.343 -19.002 1.00 12.01 H new ATOM 0 HA ARG A 17 -5.550 -7.339 -21.546 1.00 23.13 H new ATOM 0 HB2 ARG A 17 -5.239 -8.404 -18.740 1.00 5.41 H new ATOM 0 HB3 ARG A 17 -6.457 -9.100 -19.791 1.00 5.41 H new ATOM 0 HG2 ARG A 17 -4.449 -10.429 -19.964 1.00 54.15 H new ATOM 0 HG3 ARG A 17 -4.687 -9.592 -21.485 1.00 54.15 H new ATOM 0 HD2 ARG A 17 -2.791 -8.354 -21.252 1.00 24.03 H new ATOM 0 HD3 ARG A 17 -3.079 -8.046 -19.551 1.00 24.03 H new ATOM 0 HE ARG A 17 -2.361 -10.708 -19.560 1.00 32.33 H new ATOM 0 HH11 ARG A 17 -0.954 -7.764 -20.906 1.00 63.05 H new ATOM 0 HH12 ARG A 17 0.705 -8.357 -20.771 1.00 63.05 H new ATOM 0 HH21 ARG A 17 -0.229 -11.463 -19.389 1.00 44.31 H new ATOM 0 HH22 ARG A 17 1.114 -10.443 -19.915 1.00 44.31 H new ATOM 315 N LEU A 18 -7.674 -7.082 -19.090 1.00 42.33 N ATOM 316 CA LEU A 18 -9.019 -6.649 -18.730 1.00 35.04 C ATOM 317 C LEU A 18 -9.029 -5.988 -17.355 1.00 21.52 C ATOM 318 O LEU A 18 -9.486 -6.577 -16.375 1.00 13.12 O ATOM 319 CB LEU A 18 -9.980 -7.840 -18.743 1.00 1.45 C ATOM 320 CG LEU A 18 -9.563 -9.047 -17.902 1.00 35.02 C ATOM 321 CD1 LEU A 18 -10.788 -9.776 -17.371 1.00 52.12 C ATOM 322 CD2 LEU A 18 -8.691 -9.990 -18.718 1.00 14.11 C ATOM 0 H LEU A 18 -7.234 -7.702 -18.410 1.00 42.33 H new ATOM 0 HA LEU A 18 -9.348 -5.916 -19.467 1.00 35.04 H new ATOM 0 HB2 LEU A 18 -10.955 -7.499 -18.394 1.00 1.45 H new ATOM 0 HB3 LEU A 18 -10.107 -8.168 -19.775 1.00 1.45 H new ATOM 0 HG LEU A 18 -8.981 -8.690 -17.052 1.00 35.02 H new ATOM 0 HD11 LEU A 18 -10.472 -10.632 -16.775 1.00 52.12 H new ATOM 0 HD12 LEU A 18 -11.374 -9.098 -16.750 1.00 52.12 H new ATOM 0 HD13 LEU A 18 -11.397 -10.121 -18.207 1.00 52.12 H new ATOM 0 HD21 LEU A 18 -8.404 -10.843 -18.103 1.00 14.11 H new ATOM 0 HD22 LEU A 18 -9.248 -10.340 -19.587 1.00 14.11 H new ATOM 0 HD23 LEU A 18 -7.796 -9.463 -19.049 1.00 14.11 H new ATOM 334 N PHE A 19 -8.523 -4.761 -17.290 1.00 62.41 N ATOM 335 CA PHE A 19 -8.474 -4.020 -16.036 1.00 1.34 C ATOM 336 C PHE A 19 -9.841 -4.006 -15.358 1.00 52.24 C ATOM 337 O PHE A 19 -9.939 -3.904 -14.135 1.00 60.14 O ATOM 338 CB PHE A 19 -8.001 -2.586 -16.284 1.00 42.03 C ATOM 339 CG PHE A 19 -7.500 -1.897 -15.047 1.00 64.03 C ATOM 340 CD1 PHE A 19 -6.475 -2.451 -14.297 1.00 1.12 C ATOM 341 CD2 PHE A 19 -8.053 -0.695 -14.635 1.00 62.42 C ATOM 342 CE1 PHE A 19 -6.013 -1.819 -13.158 1.00 24.32 C ATOM 343 CE2 PHE A 19 -7.594 -0.059 -13.497 1.00 52.11 C ATOM 344 CZ PHE A 19 -6.572 -0.621 -12.758 1.00 60.31 C ATOM 0 H PHE A 19 -8.141 -4.259 -18.092 1.00 62.41 H new ATOM 0 HA PHE A 19 -7.766 -4.520 -15.376 1.00 1.34 H new ATOM 0 HB2 PHE A 19 -7.207 -2.598 -17.030 1.00 42.03 H new ATOM 0 HB3 PHE A 19 -8.824 -2.008 -16.704 1.00 42.03 H new ATOM 0 HD1 PHE A 19 -6.032 -3.387 -14.606 1.00 1.12 H new ATOM 0 HD2 PHE A 19 -8.852 -0.250 -15.210 1.00 62.42 H new ATOM 0 HE1 PHE A 19 -5.215 -2.262 -12.581 1.00 24.32 H new ATOM 0 HE2 PHE A 19 -8.034 0.877 -13.186 1.00 52.11 H new ATOM 0 HZ PHE A 19 -6.211 -0.125 -11.869 1.00 60.31 H new ATOM 354 N ARG A 20 -10.894 -4.108 -16.163 1.00 32.03 N ATOM 355 CA ARG A 20 -12.256 -4.105 -15.642 1.00 71.43 C ATOM 356 C ARG A 20 -12.404 -5.107 -14.501 1.00 60.30 C ATOM 357 O ARG A 20 -13.188 -4.897 -13.575 1.00 61.42 O ATOM 358 CB ARG A 20 -13.251 -4.435 -16.757 1.00 11.14 C ATOM 359 CG ARG A 20 -12.825 -5.606 -17.627 1.00 11.11 C ATOM 360 CD ARG A 20 -13.927 -6.649 -17.736 1.00 45.31 C ATOM 361 NE ARG A 20 -14.065 -7.158 -19.098 1.00 31.02 N ATOM 362 CZ ARG A 20 -14.817 -8.205 -19.418 1.00 14.02 C ATOM 363 NH1 ARG A 20 -15.496 -8.850 -18.479 1.00 3.13 N ATOM 364 NH2 ARG A 20 -14.893 -8.608 -20.680 1.00 23.54 N ATOM 0 H ARG A 20 -10.830 -4.194 -17.177 1.00 32.03 H new ATOM 0 HA ARG A 20 -12.469 -3.108 -15.257 1.00 71.43 H new ATOM 0 HB2 ARG A 20 -14.221 -4.658 -16.312 1.00 11.14 H new ATOM 0 HB3 ARG A 20 -13.383 -3.555 -17.386 1.00 11.14 H new ATOM 0 HG2 ARG A 20 -12.564 -5.245 -18.622 1.00 11.11 H new ATOM 0 HG3 ARG A 20 -11.929 -6.064 -17.209 1.00 11.11 H new ATOM 0 HD2 ARG A 20 -13.711 -7.476 -17.060 1.00 45.31 H new ATOM 0 HD3 ARG A 20 -14.873 -6.212 -17.414 1.00 45.31 H new ATOM 0 HE ARG A 20 -13.556 -6.684 -19.844 1.00 31.02 H new ATOM 0 HH11 ARG A 20 -15.442 -8.542 -17.508 1.00 3.13 H new ATOM 0 HH12 ARG A 20 -16.073 -9.654 -18.728 1.00 3.13 H new ATOM 0 HH21 ARG A 20 -14.374 -8.114 -21.405 1.00 23.54 H new ATOM 0 HH22 ARG A 20 -15.471 -9.412 -20.925 1.00 23.54 H new ATOM 378 N ARG A 21 -11.646 -6.197 -14.575 1.00 10.52 N ATOM 379 CA ARG A 21 -11.694 -7.232 -13.549 1.00 50.42 C ATOM 380 C ARG A 21 -10.806 -6.864 -12.364 1.00 31.11 C ATOM 381 O ARG A 21 -11.292 -6.667 -11.250 1.00 5.30 O ATOM 382 CB ARG A 21 -11.255 -8.577 -14.131 1.00 54.31 C ATOM 383 CG ARG A 21 -9.749 -8.715 -14.277 1.00 22.14 C ATOM 384 CD ARG A 21 -9.129 -9.371 -13.053 1.00 3.23 C ATOM 385 NE ARG A 21 -8.805 -10.775 -13.289 1.00 64.12 N ATOM 386 CZ ARG A 21 -8.554 -11.645 -12.317 1.00 63.13 C ATOM 387 NH1 ARG A 21 -8.590 -11.257 -11.050 1.00 61.20 N ATOM 388 NH2 ARG A 21 -8.266 -12.907 -12.612 1.00 54.53 N ATOM 0 H ARG A 21 -10.992 -6.386 -15.334 1.00 10.52 H new ATOM 0 HA ARG A 21 -12.723 -7.314 -13.198 1.00 50.42 H new ATOM 0 HB2 ARG A 21 -11.624 -9.378 -13.491 1.00 54.31 H new ATOM 0 HB3 ARG A 21 -11.720 -8.710 -15.108 1.00 54.31 H new ATOM 0 HG2 ARG A 21 -9.521 -9.307 -15.163 1.00 22.14 H new ATOM 0 HG3 ARG A 21 -9.305 -7.731 -14.428 1.00 22.14 H new ATOM 0 HD2 ARG A 21 -8.224 -8.832 -12.773 1.00 3.23 H new ATOM 0 HD3 ARG A 21 -9.819 -9.295 -12.212 1.00 3.23 H new ATOM 0 HE ARG A 21 -8.769 -11.106 -14.253 1.00 64.12 H new ATOM 0 HH11 ARG A 21 -8.811 -10.288 -10.819 1.00 61.20 H new ATOM 0 HH12 ARG A 21 -8.397 -11.927 -10.306 1.00 61.20 H new ATOM 0 HH21 ARG A 21 -8.237 -13.209 -13.586 1.00 54.53 H new ATOM 0 HH22 ARG A 21 -8.073 -13.574 -11.865 1.00 54.53 H new TER 402 ARG A 21