USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.914 X(o=-0.91,f=-1) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -54:sc= -0.665! USER MOD Single : A 16 HIS : no HD1:sc= -0.232 X(o=-0.23,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.244 -0.007 -0.233 1.00 43.33 N ATOM 2 CA ARG A 1 1.939 -0.270 -1.487 1.00 64.44 C ATOM 3 C ARG A 1 3.151 -1.170 -1.259 1.00 12.41 C ATOM 4 O ARG A 1 3.944 -0.939 -0.346 1.00 40.33 O ATOM 5 CB ARG A 1 2.381 1.043 -2.136 1.00 73.34 C ATOM 6 CG ARG A 1 1.808 1.257 -3.528 1.00 61.10 C ATOM 7 CD ARG A 1 2.827 0.924 -4.607 1.00 12.11 C ATOM 8 NE ARG A 1 2.188 0.513 -5.855 1.00 3.55 N ATOM 9 CZ ARG A 1 1.652 1.366 -6.721 1.00 32.33 C ATOM 10 NH1 ARG A 1 1.677 2.669 -6.476 1.00 61.42 N ATOM 11 NH2 ARG A 1 1.089 0.915 -7.835 1.00 13.24 N ATOM 0 H1 ARG A 1 0.424 0.607 -0.413 1.00 43.33 H new ATOM 0 H2 ARG A 1 0.921 -0.905 0.180 1.00 43.33 H new ATOM 0 H3 ARG A 1 1.891 0.465 0.430 1.00 43.33 H new ATOM 0 HA ARG A 1 1.247 -0.783 -2.155 1.00 64.44 H new ATOM 0 HB2 ARG A 1 2.081 1.874 -1.497 1.00 73.34 H new ATOM 0 HB3 ARG A 1 3.469 1.062 -2.193 1.00 73.34 H new ATOM 0 HG2 ARG A 1 0.922 0.635 -3.658 1.00 61.10 H new ATOM 0 HG3 ARG A 1 1.488 2.293 -3.636 1.00 61.10 H new ATOM 0 HD2 ARG A 1 3.457 1.794 -4.792 1.00 12.11 H new ATOM 0 HD3 ARG A 1 3.481 0.126 -4.255 1.00 12.11 H new ATOM 0 HE ARG A 1 2.151 -0.483 -6.073 1.00 3.55 H new ATOM 0 HH11 ARG A 1 2.109 3.019 -5.621 1.00 61.42 H new ATOM 0 HH12 ARG A 1 1.265 3.321 -7.143 1.00 61.42 H new ATOM 0 HH21 ARG A 1 1.068 -0.087 -8.026 1.00 13.24 H new ATOM 0 HH22 ARG A 1 0.677 1.570 -8.500 1.00 13.24 H new ATOM 25 N TRP A 2 3.286 -2.194 -2.093 1.00 31.21 N ATOM 26 CA TRP A 2 4.400 -3.128 -1.981 1.00 64.53 C ATOM 27 C TRP A 2 5.353 -2.983 -3.163 1.00 2.24 C ATOM 28 O TRP A 2 5.129 -3.559 -4.227 1.00 41.53 O ATOM 29 CB TRP A 2 3.882 -4.565 -1.902 1.00 61.44 C ATOM 30 CG TRP A 2 4.520 -5.368 -0.809 1.00 13.43 C ATOM 31 CD1 TRP A 2 5.857 -5.504 -0.565 1.00 15.21 C ATOM 32 CD2 TRP A 2 3.847 -6.145 0.187 1.00 31.53 C ATOM 33 NE1 TRP A 2 6.055 -6.320 0.523 1.00 43.52 N ATOM 34 CE2 TRP A 2 4.838 -6.725 1.003 1.00 63.52 C ATOM 35 CE3 TRP A 2 2.504 -6.407 0.471 1.00 12.21 C ATOM 36 CZ2 TRP A 2 4.527 -7.551 2.080 1.00 14.41 C ATOM 37 CZ3 TRP A 2 2.196 -7.226 1.540 1.00 21.14 C ATOM 38 CH2 TRP A 2 3.203 -7.790 2.335 1.00 45.51 C ATOM 0 H TRP A 2 2.638 -2.399 -2.854 1.00 31.21 H new ATOM 0 HA TRP A 2 4.946 -2.895 -1.067 1.00 64.53 H new ATOM 0 HB2 TRP A 2 2.803 -4.547 -1.747 1.00 61.44 H new ATOM 0 HB3 TRP A 2 4.058 -5.060 -2.857 1.00 61.44 H new ATOM 0 HD1 TRP A 2 6.643 -5.039 -1.142 1.00 15.21 H new ATOM 0 HE1 TRP A 2 6.962 -6.582 0.910 1.00 43.52 H new ATOM 0 HE3 TRP A 2 1.720 -5.977 -0.135 1.00 12.21 H new ATOM 0 HZ2 TRP A 2 5.302 -7.988 2.692 1.00 14.41 H new ATOM 0 HZ3 TRP A 2 1.161 -7.435 1.767 1.00 21.14 H new ATOM 0 HH2 TRP A 2 2.930 -8.425 3.165 1.00 45.51 H new ATOM 49 N SER A 3 6.417 -2.210 -2.968 1.00 11.13 N ATOM 50 CA SER A 3 7.402 -1.986 -4.019 1.00 62.22 C ATOM 51 C SER A 3 8.307 -3.203 -4.184 1.00 21.54 C ATOM 52 O SER A 3 9.403 -3.256 -3.625 1.00 1.45 O ATOM 53 CB SER A 3 8.245 -0.749 -3.703 1.00 31.12 C ATOM 54 OG SER A 3 7.423 0.359 -3.380 1.00 12.01 O ATOM 0 H SER A 3 6.619 -1.729 -2.092 1.00 11.13 H new ATOM 0 HA SER A 3 6.867 -1.823 -4.955 1.00 62.22 H new ATOM 0 HB2 SER A 3 8.914 -0.964 -2.870 1.00 31.12 H new ATOM 0 HB3 SER A 3 8.872 -0.503 -4.560 1.00 31.12 H new ATOM 0 HG SER A 3 7.985 1.136 -3.180 1.00 12.01 H new ATOM 60 N ILE A 4 7.840 -4.180 -4.954 1.00 62.02 N ATOM 61 CA ILE A 4 8.607 -5.396 -5.194 1.00 31.45 C ATOM 62 C ILE A 4 8.870 -5.597 -6.682 1.00 55.32 C ATOM 63 O ILE A 4 8.034 -6.143 -7.404 1.00 42.51 O ATOM 64 CB ILE A 4 7.881 -6.637 -4.640 1.00 63.22 C ATOM 65 CG1 ILE A 4 6.488 -6.759 -5.260 1.00 50.05 C ATOM 66 CG2 ILE A 4 7.787 -6.563 -3.124 1.00 23.35 C ATOM 67 CD1 ILE A 4 5.437 -7.254 -4.292 1.00 14.40 C ATOM 0 H ILE A 4 6.934 -4.153 -5.422 1.00 62.02 H new ATOM 0 HA ILE A 4 9.557 -5.277 -4.673 1.00 31.45 H new ATOM 0 HB ILE A 4 8.455 -7.524 -4.906 1.00 63.22 H new ATOM 0 HG12 ILE A 4 6.185 -5.786 -5.647 1.00 50.05 H new ATOM 0 HG13 ILE A 4 6.536 -7.439 -6.111 1.00 50.05 H new ATOM 0 HG21 ILE A 4 7.272 -7.447 -2.748 1.00 23.35 H new ATOM 0 HG22 ILE A 4 8.790 -6.519 -2.699 1.00 23.35 H new ATOM 0 HG23 ILE A 4 7.232 -5.670 -2.837 1.00 23.35 H new ATOM 0 HD11 ILE A 4 4.475 -7.316 -4.800 1.00 14.40 H new ATOM 0 HD12 ILE A 4 5.717 -8.241 -3.924 1.00 14.40 H new ATOM 0 HD13 ILE A 4 5.360 -6.562 -3.453 1.00 14.40 H new ATOM 79 N THR A 5 10.037 -5.153 -7.137 1.00 4.24 N ATOM 80 CA THR A 5 10.412 -5.283 -8.539 1.00 75.51 C ATOM 81 C THR A 5 10.986 -6.666 -8.829 1.00 15.35 C ATOM 82 O THR A 5 10.642 -7.296 -9.830 1.00 0.55 O ATOM 83 CB THR A 5 11.444 -4.216 -8.947 1.00 10.40 C ATOM 84 OG1 THR A 5 11.762 -4.347 -10.337 1.00 73.20 O ATOM 85 CG2 THR A 5 12.712 -4.345 -8.117 1.00 45.52 C ATOM 0 H THR A 5 10.740 -4.699 -6.554 1.00 4.24 H new ATOM 0 HA THR A 5 9.503 -5.140 -9.123 1.00 75.51 H new ATOM 0 HB THR A 5 11.008 -3.233 -8.766 1.00 10.40 H new ATOM 0 HG1 THR A 5 12.418 -3.664 -10.588 1.00 73.20 H new ATOM 0 HG21 THR A 5 13.426 -3.581 -8.423 1.00 45.52 H new ATOM 0 HG22 THR A 5 12.471 -4.215 -7.062 1.00 45.52 H new ATOM 0 HG23 THR A 5 13.148 -5.332 -8.270 1.00 45.52 H new ATOM 93 N THR A 6 11.862 -7.134 -7.946 1.00 21.34 N ATOM 94 CA THR A 6 12.484 -8.442 -8.107 1.00 24.33 C ATOM 95 C THR A 6 12.213 -9.332 -6.899 1.00 65.52 C ATOM 96 O THR A 6 11.990 -10.535 -7.041 1.00 21.12 O ATOM 97 CB THR A 6 14.006 -8.319 -8.308 1.00 65.34 C ATOM 98 OG1 THR A 6 14.305 -8.158 -9.700 1.00 31.44 O ATOM 99 CG2 THR A 6 14.725 -9.547 -7.769 1.00 73.12 C ATOM 0 H THR A 6 12.157 -6.627 -7.112 1.00 21.34 H new ATOM 0 HA THR A 6 12.043 -8.895 -8.995 1.00 24.33 H new ATOM 0 HB THR A 6 14.353 -7.444 -7.758 1.00 65.34 H new ATOM 0 HG1 THR A 6 15.274 -8.079 -9.819 1.00 31.44 H new ATOM 0 HG21 THR A 6 15.798 -9.437 -7.922 1.00 73.12 H new ATOM 0 HG22 THR A 6 14.519 -9.651 -6.704 1.00 73.12 H new ATOM 0 HG23 THR A 6 14.373 -10.435 -8.294 1.00 73.12 H new ATOM 107 N ILE A 7 12.234 -8.735 -5.713 1.00 1.42 N ATOM 108 CA ILE A 7 11.989 -9.474 -4.481 1.00 33.11 C ATOM 109 C ILE A 7 10.655 -10.211 -4.539 1.00 21.33 C ATOM 110 O ILE A 7 10.424 -11.159 -3.787 1.00 62.23 O ATOM 111 CB ILE A 7 11.995 -8.543 -3.254 1.00 51.44 C ATOM 112 CG1 ILE A 7 12.638 -9.245 -2.057 1.00 12.13 C ATOM 113 CG2 ILE A 7 10.579 -8.100 -2.918 1.00 74.13 C ATOM 114 CD1 ILE A 7 13.066 -8.297 -0.959 1.00 14.35 C ATOM 0 H ILE A 7 12.418 -7.741 -5.579 1.00 1.42 H new ATOM 0 HA ILE A 7 12.798 -10.197 -4.381 1.00 33.11 H new ATOM 0 HB ILE A 7 12.585 -7.658 -3.491 1.00 51.44 H new ATOM 0 HG12 ILE A 7 11.932 -9.967 -1.647 1.00 12.13 H new ATOM 0 HG13 ILE A 7 13.507 -9.807 -2.399 1.00 12.13 H new ATOM 0 HG21 ILE A 7 10.600 -7.443 -2.049 1.00 74.13 H new ATOM 0 HG22 ILE A 7 10.154 -7.565 -3.767 1.00 74.13 H new ATOM 0 HG23 ILE A 7 9.967 -8.974 -2.697 1.00 74.13 H new ATOM 0 HD11 ILE A 7 13.513 -8.864 -0.143 1.00 14.35 H new ATOM 0 HD12 ILE A 7 13.796 -7.590 -1.353 1.00 14.35 H new ATOM 0 HD13 ILE A 7 12.197 -7.753 -0.589 1.00 14.35 H new ATOM 126 N HIS A 8 9.780 -9.771 -5.437 1.00 50.31 N ATOM 127 CA HIS A 8 8.469 -10.390 -5.595 1.00 61.43 C ATOM 128 C HIS A 8 8.599 -11.902 -5.759 1.00 52.33 C ATOM 129 O HIS A 8 7.664 -12.649 -5.473 1.00 44.04 O ATOM 130 CB HIS A 8 7.742 -9.795 -6.802 1.00 25.22 C ATOM 131 CG HIS A 8 6.252 -9.917 -6.723 1.00 52.21 C ATOM 132 ND1 HIS A 8 5.401 -9.354 -7.650 1.00 53.35 N ATOM 133 CD2 HIS A 8 5.461 -10.543 -5.821 1.00 20.34 C ATOM 134 CE1 HIS A 8 4.151 -9.627 -7.321 1.00 30.11 C ATOM 135 NE2 HIS A 8 4.160 -10.348 -6.214 1.00 60.34 N ATOM 0 H HIS A 8 9.955 -8.988 -6.067 1.00 50.31 H new ATOM 0 HA HIS A 8 7.888 -10.188 -4.695 1.00 61.43 H new ATOM 0 HB2 HIS A 8 8.008 -8.742 -6.893 1.00 25.22 H new ATOM 0 HB3 HIS A 8 8.092 -10.291 -7.707 1.00 25.22 H new ATOM 0 HD2 HIS A 8 5.792 -11.094 -4.953 1.00 20.34 H new ATOM 0 HE1 HIS A 8 3.272 -9.314 -7.864 1.00 30.11 H new ATOM 0 HE2 HIS A 8 3.335 -10.702 -5.730 1.00 60.34 H new ATOM 143 N ASN A 9 9.763 -12.344 -6.222 1.00 65.03 N ATOM 144 CA ASN A 9 10.015 -13.766 -6.426 1.00 33.23 C ATOM 145 C ASN A 9 10.242 -14.474 -5.094 1.00 21.34 C ATOM 146 O ASN A 9 9.771 -15.593 -4.884 1.00 54.11 O ATOM 147 CB ASN A 9 11.228 -13.966 -7.336 1.00 2.11 C ATOM 148 CG ASN A 9 10.862 -13.915 -8.807 1.00 23.33 C ATOM 149 OD1 ASN A 9 11.068 -12.902 -9.474 1.00 52.34 O ATOM 150 ND2 ASN A 9 10.316 -15.012 -9.318 1.00 64.45 N ATOM 0 H ASN A 9 10.547 -11.738 -6.463 1.00 65.03 H new ATOM 0 HA ASN A 9 9.137 -14.200 -6.904 1.00 33.23 H new ATOM 0 HB2 ASN A 9 11.970 -13.197 -7.122 1.00 2.11 H new ATOM 0 HB3 ASN A 9 11.692 -14.927 -7.113 1.00 2.11 H new ATOM 0 HD21 ASN A 9 10.049 -15.038 -10.302 1.00 64.45 H new ATOM 0 HD22 ASN A 9 10.164 -15.829 -8.727 1.00 64.45 H new ATOM 157 N LEU A 10 10.967 -13.816 -4.196 1.00 13.30 N ATOM 158 CA LEU A 10 11.257 -14.381 -2.883 1.00 34.12 C ATOM 159 C LEU A 10 10.089 -14.162 -1.926 1.00 22.22 C ATOM 160 O LEU A 10 10.135 -14.579 -0.768 1.00 42.12 O ATOM 161 CB LEU A 10 12.528 -13.756 -2.306 1.00 11.11 C ATOM 162 CG LEU A 10 12.907 -14.191 -0.890 1.00 13.33 C ATOM 163 CD1 LEU A 10 12.865 -15.706 -0.768 1.00 25.05 C ATOM 164 CD2 LEU A 10 14.285 -13.661 -0.520 1.00 34.22 C ATOM 0 H LEU A 10 11.365 -12.890 -4.353 1.00 13.30 H new ATOM 0 HA LEU A 10 11.409 -15.454 -3.002 1.00 34.12 H new ATOM 0 HB2 LEU A 10 13.359 -13.991 -2.971 1.00 11.11 H new ATOM 0 HB3 LEU A 10 12.411 -12.672 -2.313 1.00 11.11 H new ATOM 0 HG LEU A 10 12.180 -13.771 -0.194 1.00 13.33 H new ATOM 0 HD11 LEU A 10 13.138 -15.997 0.246 1.00 25.05 H new ATOM 0 HD12 LEU A 10 11.859 -16.061 -0.989 1.00 25.05 H new ATOM 0 HD13 LEU A 10 13.569 -16.147 -1.474 1.00 25.05 H new ATOM 0 HD21 LEU A 10 14.538 -13.980 0.491 1.00 34.22 H new ATOM 0 HD22 LEU A 10 15.025 -14.051 -1.220 1.00 34.22 H new ATOM 0 HD23 LEU A 10 14.280 -12.572 -0.566 1.00 34.22 H new ATOM 176 N PHE A 11 9.042 -13.508 -2.418 1.00 4.44 N ATOM 177 CA PHE A 11 7.862 -13.234 -1.607 1.00 33.44 C ATOM 178 C PHE A 11 6.642 -13.968 -2.157 1.00 41.44 C ATOM 179 O PHE A 11 5.856 -14.540 -1.403 1.00 31.52 O ATOM 180 CB PHE A 11 7.587 -11.730 -1.558 1.00 3.11 C ATOM 181 CG PHE A 11 8.330 -11.020 -0.462 1.00 65.24 C ATOM 182 CD1 PHE A 11 9.676 -10.721 -0.601 1.00 63.23 C ATOM 183 CD2 PHE A 11 7.683 -10.652 0.706 1.00 42.31 C ATOM 184 CE1 PHE A 11 10.362 -10.069 0.406 1.00 45.04 C ATOM 185 CE2 PHE A 11 8.364 -9.999 1.716 1.00 2.21 C ATOM 186 CZ PHE A 11 9.705 -9.706 1.565 1.00 24.22 C ATOM 0 H PHE A 11 8.987 -13.158 -3.374 1.00 4.44 H new ATOM 0 HA PHE A 11 8.056 -13.593 -0.596 1.00 33.44 H new ATOM 0 HB2 PHE A 11 7.859 -11.288 -2.516 1.00 3.11 H new ATOM 0 HB3 PHE A 11 6.517 -11.568 -1.425 1.00 3.11 H new ATOM 0 HD1 PHE A 11 10.195 -11.001 -1.506 1.00 63.23 H new ATOM 0 HD2 PHE A 11 6.634 -10.878 0.829 1.00 42.31 H new ATOM 0 HE1 PHE A 11 11.411 -9.843 0.287 1.00 45.04 H new ATOM 0 HE2 PHE A 11 7.848 -9.718 2.622 1.00 2.21 H new ATOM 0 HZ PHE A 11 10.239 -9.194 2.352 1.00 24.22 H new ATOM 196 N ARG A 12 6.491 -13.944 -3.478 1.00 25.34 N ATOM 197 CA ARG A 12 5.367 -14.605 -4.130 1.00 43.21 C ATOM 198 C ARG A 12 5.185 -16.022 -3.596 1.00 61.50 C ATOM 199 O ARG A 12 4.083 -16.571 -3.622 1.00 0.32 O ATOM 200 CB ARG A 12 5.579 -14.642 -5.645 1.00 24.24 C ATOM 201 CG ARG A 12 6.822 -15.410 -6.067 1.00 14.41 C ATOM 202 CD ARG A 12 6.483 -16.833 -6.482 1.00 11.14 C ATOM 203 NE ARG A 12 6.255 -16.944 -7.920 1.00 20.42 N ATOM 204 CZ ARG A 12 5.607 -17.957 -8.485 1.00 21.11 C ATOM 205 NH1 ARG A 12 5.125 -18.940 -7.737 1.00 22.11 N ATOM 206 NH2 ARG A 12 5.440 -17.988 -9.801 1.00 12.42 N ATOM 0 H ARG A 12 7.133 -13.474 -4.117 1.00 25.34 H new ATOM 0 HA ARG A 12 4.465 -14.034 -3.910 1.00 43.21 H new ATOM 0 HB2 ARG A 12 4.706 -15.094 -6.115 1.00 24.24 H new ATOM 0 HB3 ARG A 12 5.649 -13.620 -6.019 1.00 24.24 H new ATOM 0 HG2 ARG A 12 7.306 -14.894 -6.896 1.00 14.41 H new ATOM 0 HG3 ARG A 12 7.536 -15.430 -5.243 1.00 14.41 H new ATOM 0 HD2 ARG A 12 7.296 -17.499 -6.191 1.00 11.14 H new ATOM 0 HD3 ARG A 12 5.593 -17.164 -5.947 1.00 11.14 H new ATOM 0 HE ARG A 12 6.613 -16.204 -8.524 1.00 20.42 H new ATOM 0 HH11 ARG A 12 5.251 -18.920 -6.725 1.00 22.11 H new ATOM 0 HH12 ARG A 12 4.628 -19.716 -8.174 1.00 22.11 H new ATOM 0 HH21 ARG A 12 5.809 -17.234 -10.380 1.00 12.42 H new ATOM 0 HH22 ARG A 12 4.942 -18.766 -10.234 1.00 12.42 H new ATOM 220 N LYS A 13 6.274 -16.611 -3.113 1.00 33.54 N ATOM 221 CA LYS A 13 6.236 -17.965 -2.571 1.00 54.25 C ATOM 222 C LYS A 13 6.367 -17.947 -1.052 1.00 32.11 C ATOM 223 O LYS A 13 5.712 -18.722 -0.353 1.00 0.41 O ATOM 224 CB LYS A 13 7.355 -18.812 -3.181 1.00 3.52 C ATOM 225 CG LYS A 13 7.026 -20.292 -3.255 1.00 63.54 C ATOM 226 CD LYS A 13 8.282 -21.146 -3.202 1.00 61.12 C ATOM 227 CE LYS A 13 8.096 -22.356 -2.300 1.00 32.14 C ATOM 228 NZ LYS A 13 8.831 -22.207 -1.013 1.00 63.14 N ATOM 0 H LYS A 13 7.194 -16.172 -3.086 1.00 33.54 H new ATOM 0 HA LYS A 13 5.273 -18.406 -2.829 1.00 54.25 H new ATOM 0 HB2 LYS A 13 7.570 -18.446 -4.185 1.00 3.52 H new ATOM 0 HB3 LYS A 13 8.262 -18.679 -2.592 1.00 3.52 H new ATOM 0 HG2 LYS A 13 6.367 -20.561 -2.429 1.00 63.54 H new ATOM 0 HG3 LYS A 13 6.483 -20.499 -4.177 1.00 63.54 H new ATOM 0 HD2 LYS A 13 8.541 -21.477 -4.208 1.00 61.12 H new ATOM 0 HD3 LYS A 13 9.116 -20.546 -2.840 1.00 61.12 H new ATOM 0 HE2 LYS A 13 7.034 -22.498 -2.098 1.00 32.14 H new ATOM 0 HE3 LYS A 13 8.445 -23.251 -2.816 1.00 32.14 H new ATOM 0 HZ1 LYS A 13 8.679 -23.052 -0.426 1.00 63.14 H new ATOM 0 HZ2 LYS A 13 9.847 -22.097 -1.204 1.00 63.14 H new ATOM 0 HZ3 LYS A 13 8.481 -21.368 -0.508 1.00 63.14 H new ATOM 242 N LEU A 14 7.215 -17.059 -0.546 1.00 41.53 N ATOM 243 CA LEU A 14 7.431 -16.939 0.891 1.00 11.35 C ATOM 244 C LEU A 14 6.172 -16.438 1.591 1.00 15.32 C ATOM 245 O LEU A 14 5.715 -17.029 2.570 1.00 12.35 O ATOM 246 CB LEU A 14 8.597 -15.990 1.175 1.00 61.22 C ATOM 247 CG LEU A 14 8.831 -15.634 2.643 1.00 12.22 C ATOM 248 CD1 LEU A 14 7.925 -14.487 3.065 1.00 61.21 C ATOM 249 CD2 LEU A 14 8.603 -16.849 3.530 1.00 62.41 C ATOM 0 H LEU A 14 7.765 -16.411 -1.110 1.00 41.53 H new ATOM 0 HA LEU A 14 7.672 -17.928 1.280 1.00 11.35 H new ATOM 0 HB2 LEU A 14 9.509 -16.439 0.781 1.00 61.22 H new ATOM 0 HB3 LEU A 14 8.431 -15.067 0.620 1.00 61.22 H new ATOM 0 HG LEU A 14 9.867 -15.314 2.758 1.00 12.22 H new ATOM 0 HD11 LEU A 14 8.106 -14.247 4.113 1.00 61.21 H new ATOM 0 HD12 LEU A 14 8.136 -13.612 2.451 1.00 61.21 H new ATOM 0 HD13 LEU A 14 6.883 -14.779 2.934 1.00 61.21 H new ATOM 0 HD21 LEU A 14 8.774 -16.576 4.571 1.00 62.41 H new ATOM 0 HD22 LEU A 14 7.578 -17.200 3.410 1.00 62.41 H new ATOM 0 HD23 LEU A 14 9.293 -17.643 3.244 1.00 62.41 H new ATOM 261 N THR A 15 5.612 -15.345 1.081 1.00 2.32 N ATOM 262 CA THR A 15 4.405 -14.765 1.656 1.00 41.41 C ATOM 263 C THR A 15 3.184 -15.075 0.798 1.00 12.40 C ATOM 264 O THR A 15 2.185 -14.356 0.840 1.00 74.11 O ATOM 265 CB THR A 15 4.535 -13.238 1.812 1.00 52.45 C ATOM 266 OG1 THR A 15 3.372 -12.711 2.460 1.00 51.30 O ATOM 267 CG2 THR A 15 4.713 -12.569 0.457 1.00 41.21 C ATOM 0 H THR A 15 5.976 -14.844 0.270 1.00 2.32 H new ATOM 0 HA THR A 15 4.277 -15.214 2.641 1.00 41.41 H new ATOM 0 HB THR A 15 5.415 -13.031 2.421 1.00 52.45 H new ATOM 0 HG1 THR A 15 2.570 -12.994 1.974 1.00 51.30 H new ATOM 0 HG21 THR A 15 4.803 -11.491 0.592 1.00 41.21 H new ATOM 0 HG22 THR A 15 5.615 -12.951 -0.022 1.00 41.21 H new ATOM 0 HG23 THR A 15 3.849 -12.785 -0.172 1.00 41.21 H new ATOM 275 N HIS A 16 3.270 -16.149 0.020 1.00 31.34 N ATOM 276 CA HIS A 16 2.170 -16.555 -0.847 1.00 71.32 C ATOM 277 C HIS A 16 0.860 -16.623 -0.068 1.00 71.01 C ATOM 278 O HIS A 16 -0.218 -16.424 -0.629 1.00 1.23 O ATOM 279 CB HIS A 16 2.469 -17.913 -1.484 1.00 10.11 C ATOM 280 CG HIS A 16 2.332 -19.063 -0.534 1.00 41.12 C ATOM 281 ND1 HIS A 16 1.496 -20.135 -0.766 1.00 3.10 N ATOM 282 CD2 HIS A 16 2.932 -19.306 0.655 1.00 41.35 C ATOM 283 CE1 HIS A 16 1.587 -20.986 0.240 1.00 72.51 C ATOM 284 NE2 HIS A 16 2.452 -20.507 1.115 1.00 10.02 N ATOM 0 H HIS A 16 4.090 -16.754 -0.028 1.00 31.34 H new ATOM 0 HA HIS A 16 2.066 -15.808 -1.634 1.00 71.32 H new ATOM 0 HB2 HIS A 16 1.795 -18.066 -2.327 1.00 10.11 H new ATOM 0 HB3 HIS A 16 3.483 -17.902 -1.885 1.00 10.11 H new ATOM 0 HD2 HIS A 16 3.654 -18.673 1.150 1.00 41.35 H new ATOM 0 HE1 HIS A 16 1.046 -21.916 0.331 1.00 72.51 H new ATOM 0 HE2 HIS A 16 2.720 -20.956 1.991 1.00 10.02 H new ATOM 292 N ARG A 17 0.961 -16.906 1.227 1.00 50.05 N ATOM 293 CA ARG A 17 -0.216 -17.002 2.082 1.00 41.13 C ATOM 294 C ARG A 17 -0.952 -15.667 2.145 1.00 0.24 C ATOM 295 O ARG A 17 -2.169 -15.625 2.332 1.00 2.21 O ATOM 296 CB ARG A 17 0.186 -17.443 3.490 1.00 13.25 C ATOM 297 CG ARG A 17 0.990 -16.400 4.249 1.00 41.21 C ATOM 298 CD ARG A 17 1.842 -17.036 5.336 1.00 44.21 C ATOM 299 NE ARG A 17 3.171 -16.434 5.412 1.00 60.21 N ATOM 300 CZ ARG A 17 4.052 -16.716 6.365 1.00 21.51 C ATOM 301 NH1 ARG A 17 3.747 -17.587 7.318 1.00 63.05 N ATOM 302 NH2 ARG A 17 5.241 -16.128 6.366 1.00 3.24 N ATOM 0 H ARG A 17 1.846 -17.073 1.707 1.00 50.05 H new ATOM 0 HA ARG A 17 -0.887 -17.747 1.653 1.00 41.13 H new ATOM 0 HB2 ARG A 17 -0.714 -17.680 4.058 1.00 13.25 H new ATOM 0 HB3 ARG A 17 0.770 -18.361 3.421 1.00 13.25 H new ATOM 0 HG2 ARG A 17 1.631 -15.857 3.554 1.00 41.21 H new ATOM 0 HG3 ARG A 17 0.313 -15.671 4.695 1.00 41.21 H new ATOM 0 HD2 ARG A 17 1.341 -16.930 6.298 1.00 44.21 H new ATOM 0 HD3 ARG A 17 1.938 -18.104 5.142 1.00 44.21 H new ATOM 0 HE ARG A 17 3.437 -15.760 4.694 1.00 60.21 H new ATOM 0 HH11 ARG A 17 2.834 -18.042 7.320 1.00 63.05 H new ATOM 0 HH12 ARG A 17 4.425 -17.802 8.049 1.00 63.05 H new ATOM 0 HH21 ARG A 17 5.479 -15.458 5.634 1.00 3.24 H new ATOM 0 HH22 ARG A 17 5.917 -16.345 7.098 1.00 3.24 H new ATOM 316 N LEU A 18 -0.207 -14.578 1.990 1.00 64.32 N ATOM 317 CA LEU A 18 -0.788 -13.241 2.030 1.00 42.10 C ATOM 318 C LEU A 18 -0.928 -12.666 0.624 1.00 2.53 C ATOM 319 O LEU A 18 -1.910 -11.991 0.313 1.00 21.41 O ATOM 320 CB LEU A 18 0.075 -12.314 2.889 1.00 35.30 C ATOM 321 CG LEU A 18 -0.003 -10.824 2.555 1.00 32.20 C ATOM 322 CD1 LEU A 18 -1.439 -10.332 2.642 1.00 55.11 C ATOM 323 CD2 LEU A 18 0.895 -10.022 3.485 1.00 12.42 C ATOM 0 H LEU A 18 0.801 -14.595 1.835 1.00 64.32 H new ATOM 0 HA LEU A 18 -1.781 -13.316 2.472 1.00 42.10 H new ATOM 0 HB2 LEU A 18 -0.211 -12.447 3.932 1.00 35.30 H new ATOM 0 HB3 LEU A 18 1.114 -12.632 2.800 1.00 35.30 H new ATOM 0 HG LEU A 18 0.347 -10.681 1.532 1.00 32.20 H new ATOM 0 HD11 LEU A 18 -1.475 -9.270 2.401 1.00 55.11 H new ATOM 0 HD12 LEU A 18 -2.057 -10.885 1.935 1.00 55.11 H new ATOM 0 HD13 LEU A 18 -1.816 -10.488 3.653 1.00 55.11 H new ATOM 0 HD21 LEU A 18 0.827 -8.964 3.233 1.00 12.42 H new ATOM 0 HD22 LEU A 18 0.576 -10.171 4.517 1.00 12.42 H new ATOM 0 HD23 LEU A 18 1.926 -10.356 3.373 1.00 12.42 H new ATOM 335 N PHE A 19 0.060 -12.938 -0.222 1.00 52.01 N ATOM 336 CA PHE A 19 0.046 -12.449 -1.596 1.00 4.43 C ATOM 337 C PHE A 19 -0.510 -13.506 -2.544 1.00 63.35 C ATOM 338 O PHE A 19 -0.158 -13.544 -3.724 1.00 20.33 O ATOM 339 CB PHE A 19 1.458 -12.048 -2.031 1.00 34.33 C ATOM 340 CG PHE A 19 1.559 -10.625 -2.500 1.00 62.35 C ATOM 341 CD1 PHE A 19 0.840 -10.193 -3.603 1.00 45.13 C ATOM 342 CD2 PHE A 19 2.374 -9.720 -1.839 1.00 71.25 C ATOM 343 CE1 PHE A 19 0.931 -8.884 -4.038 1.00 3.10 C ATOM 344 CE2 PHE A 19 2.468 -8.410 -2.269 1.00 64.03 C ATOM 345 CZ PHE A 19 1.747 -7.992 -3.371 1.00 3.35 C ATOM 0 H PHE A 19 0.880 -13.494 0.019 1.00 52.01 H new ATOM 0 HA PHE A 19 -0.602 -11.573 -1.637 1.00 4.43 H new ATOM 0 HB2 PHE A 19 2.143 -12.196 -1.196 1.00 34.33 H new ATOM 0 HB3 PHE A 19 1.785 -12.710 -2.833 1.00 34.33 H new ATOM 0 HD1 PHE A 19 0.201 -10.887 -4.129 1.00 45.13 H new ATOM 0 HD2 PHE A 19 2.942 -10.042 -0.979 1.00 71.25 H new ATOM 0 HE1 PHE A 19 0.365 -8.559 -4.898 1.00 3.10 H new ATOM 0 HE2 PHE A 19 3.105 -7.713 -1.744 1.00 64.03 H new ATOM 0 HZ PHE A 19 1.822 -6.969 -3.710 1.00 3.35 H new ATOM 355 N ARG A 20 -1.379 -14.364 -2.021 1.00 15.23 N ATOM 356 CA ARG A 20 -1.983 -15.423 -2.820 1.00 33.55 C ATOM 357 C ARG A 20 -2.656 -14.850 -4.063 1.00 73.43 C ATOM 358 O ARG A 20 -2.779 -15.529 -5.083 1.00 72.01 O ATOM 359 CB ARG A 20 -3.004 -16.201 -1.986 1.00 52.35 C ATOM 360 CG ARG A 20 -4.172 -15.353 -1.508 1.00 61.25 C ATOM 361 CD ARG A 20 -4.885 -16.001 -0.332 1.00 13.31 C ATOM 362 NE ARG A 20 -6.332 -16.043 -0.525 1.00 53.20 N ATOM 363 CZ ARG A 20 -7.176 -16.568 0.356 1.00 73.31 C ATOM 364 NH1 ARG A 20 -6.720 -17.093 1.485 1.00 60.03 N ATOM 365 NH2 ARG A 20 -8.480 -16.569 0.109 1.00 60.14 N ATOM 0 H ARG A 20 -1.681 -14.347 -1.047 1.00 15.23 H new ATOM 0 HA ARG A 20 -1.191 -16.101 -3.137 1.00 33.55 H new ATOM 0 HB2 ARG A 20 -3.387 -17.032 -2.579 1.00 52.35 H new ATOM 0 HB3 ARG A 20 -2.501 -16.632 -1.121 1.00 52.35 H new ATOM 0 HG2 ARG A 20 -3.812 -14.366 -1.218 1.00 61.25 H new ATOM 0 HG3 ARG A 20 -4.877 -15.207 -2.327 1.00 61.25 H new ATOM 0 HD2 ARG A 20 -4.508 -17.014 -0.193 1.00 13.31 H new ATOM 0 HD3 ARG A 20 -4.657 -15.449 0.579 1.00 13.31 H new ATOM 0 HE ARG A 20 -6.715 -15.647 -1.383 1.00 53.20 H new ATOM 0 HH11 ARG A 20 -5.719 -17.094 1.679 1.00 60.03 H new ATOM 0 HH12 ARG A 20 -7.371 -17.495 2.160 1.00 60.03 H new ATOM 0 HH21 ARG A 20 -8.835 -16.166 -0.758 1.00 60.14 H new ATOM 0 HH22 ARG A 20 -9.127 -16.973 0.786 1.00 60.14 H new ATOM 379 N ARG A 21 -3.090 -13.598 -3.971 1.00 15.33 N ATOM 380 CA ARG A 21 -3.752 -12.934 -5.087 1.00 75.14 C ATOM 381 C ARG A 21 -2.877 -12.969 -6.337 1.00 32.02 C ATOM 382 O ARG A 21 -3.245 -13.568 -7.348 1.00 21.15 O ATOM 383 CB ARG A 21 -4.083 -11.486 -4.724 1.00 15.51 C ATOM 384 CG ARG A 21 -5.556 -11.253 -4.429 1.00 53.22 C ATOM 385 CD ARG A 21 -5.769 -10.767 -3.004 1.00 52.52 C ATOM 386 NE ARG A 21 -7.175 -10.821 -2.612 1.00 1.43 N ATOM 387 CZ ARG A 21 -7.809 -11.946 -2.302 1.00 25.15 C ATOM 388 NH1 ARG A 21 -7.165 -13.105 -2.338 1.00 1.33 N ATOM 389 NH2 ARG A 21 -9.089 -11.914 -1.954 1.00 23.12 N ATOM 0 H ARG A 21 -2.995 -13.022 -3.134 1.00 15.33 H new ATOM 0 HA ARG A 21 -4.678 -13.469 -5.297 1.00 75.14 H new ATOM 0 HB2 ARG A 21 -3.496 -11.196 -3.852 1.00 15.51 H new ATOM 0 HB3 ARG A 21 -3.778 -10.836 -5.544 1.00 15.51 H new ATOM 0 HG2 ARG A 21 -5.957 -10.519 -5.128 1.00 53.22 H new ATOM 0 HG3 ARG A 21 -6.110 -12.178 -4.586 1.00 53.22 H new ATOM 0 HD2 ARG A 21 -5.178 -11.377 -2.321 1.00 52.52 H new ATOM 0 HD3 ARG A 21 -5.406 -9.743 -2.912 1.00 52.52 H new ATOM 0 HE ARG A 21 -7.699 -9.947 -2.574 1.00 1.43 H new ATOM 0 HH11 ARG A 21 -6.181 -13.133 -2.604 1.00 1.33 H new ATOM 0 HH12 ARG A 21 -7.654 -13.968 -2.099 1.00 1.33 H new ATOM 0 HH21 ARG A 21 -9.587 -11.025 -1.924 1.00 23.12 H new ATOM 0 HH22 ARG A 21 -9.575 -12.779 -1.716 1.00 23.12 H new TER 403 ARG A 21