USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 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+ -166:sc= 0 (180deg=-0.0516) USER MOD Single : A 3 SER OG : rot 55:sc= 0.274 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.157 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -1.88 K(o=-1.9,f=-3.7) USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -57:sc= 0.514 USER MOD Single : A 16 HIS : no HD1:sc= -0.314 K(o=-0.31,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.201 1.211 -0.817 1.00 15.41 N ATOM 2 CA ARG A 1 2.105 0.168 -1.830 1.00 73.24 C ATOM 3 C ARG A 1 3.338 -0.731 -1.804 1.00 12.31 C ATOM 4 O ARG A 1 4.467 -0.249 -1.714 1.00 10.21 O ATOM 5 CB ARG A 1 1.943 0.789 -3.219 1.00 11.00 C ATOM 6 CG ARG A 1 0.572 1.400 -3.457 1.00 13.23 C ATOM 7 CD ARG A 1 -0.301 0.495 -4.311 1.00 74.41 C ATOM 8 NE ARG A 1 -0.287 0.888 -5.717 1.00 43.04 N ATOM 9 CZ ARG A 1 -0.983 1.910 -6.202 1.00 34.01 C ATOM 10 NH1 ARG A 1 -1.746 2.638 -5.397 1.00 64.24 N ATOM 11 NH2 ARG A 1 -0.918 2.206 -7.494 1.00 0.12 N ATOM 0 H1 ARG A 1 1.270 1.657 -0.689 1.00 15.41 H new ATOM 0 H2 ARG A 1 2.512 0.793 0.083 1.00 15.41 H new ATOM 0 H3 ARG A 1 2.890 1.928 -1.122 1.00 15.41 H new ATOM 0 HA ARG A 1 1.228 -0.440 -1.607 1.00 73.24 H new ATOM 0 HB2 ARG A 1 2.703 1.559 -3.354 1.00 11.00 H new ATOM 0 HB3 ARG A 1 2.126 0.024 -3.973 1.00 11.00 H new ATOM 0 HG2 ARG A 1 0.083 1.582 -2.500 1.00 13.23 H new ATOM 0 HG3 ARG A 1 0.684 2.367 -3.947 1.00 13.23 H new ATOM 0 HD2 ARG A 1 0.045 -0.534 -4.219 1.00 74.41 H new ATOM 0 HD3 ARG A 1 -1.325 0.521 -3.938 1.00 74.41 H new ATOM 0 HE ARG A 1 0.289 0.348 -6.363 1.00 43.04 H new ATOM 0 HH11 ARG A 1 -1.799 2.413 -4.403 1.00 64.24 H new ATOM 0 HH12 ARG A 1 -2.280 3.422 -5.772 1.00 64.24 H new ATOM 0 HH21 ARG A 1 -0.333 1.648 -8.116 1.00 0.12 H new ATOM 0 HH22 ARG A 1 -1.453 2.991 -7.865 1.00 0.12 H new ATOM 25 N TRP A 2 3.113 -2.037 -1.882 1.00 71.23 N ATOM 26 CA TRP A 2 4.206 -3.003 -1.867 1.00 12.13 C ATOM 27 C TRP A 2 5.066 -2.872 -3.119 1.00 11.12 C ATOM 28 O TRP A 2 4.699 -3.358 -4.189 1.00 22.35 O ATOM 29 CB TRP A 2 3.655 -4.426 -1.758 1.00 11.30 C ATOM 30 CG TRP A 2 4.334 -5.247 -0.704 1.00 1.31 C ATOM 31 CD1 TRP A 2 5.678 -5.432 -0.549 1.00 63.23 C ATOM 32 CD2 TRP A 2 3.701 -5.994 0.340 1.00 21.23 C ATOM 33 NE1 TRP A 2 5.919 -6.250 0.528 1.00 30.23 N ATOM 34 CE2 TRP A 2 4.723 -6.608 1.091 1.00 13.35 C ATOM 35 CE3 TRP A 2 2.371 -6.203 0.715 1.00 23.31 C ATOM 36 CZ2 TRP A 2 4.453 -7.416 2.193 1.00 44.21 C ATOM 37 CZ3 TRP A 2 2.106 -7.006 1.808 1.00 13.23 C ATOM 38 CH2 TRP A 2 3.142 -7.603 2.537 1.00 24.44 C ATOM 0 H TRP A 2 2.184 -2.452 -1.956 1.00 71.23 H new ATOM 0 HA TRP A 2 4.830 -2.795 -0.998 1.00 12.13 H new ATOM 0 HB2 TRP A 2 2.588 -4.379 -1.540 1.00 11.30 H new ATOM 0 HB3 TRP A 2 3.762 -4.924 -2.722 1.00 11.30 H new ATOM 0 HD1 TRP A 2 6.440 -4.999 -1.180 1.00 63.23 H new ATOM 0 HE1 TRP A 2 6.839 -6.543 0.855 1.00 30.23 H new ATOM 0 HE3 TRP A 2 1.565 -5.745 0.161 1.00 23.31 H new ATOM 0 HZ2 TRP A 2 5.250 -7.878 2.756 1.00 44.21 H new ATOM 0 HZ3 TRP A 2 1.082 -7.176 2.105 1.00 13.23 H new ATOM 0 HH2 TRP A 2 2.901 -8.223 3.388 1.00 24.44 H new ATOM 49 N SER A 3 6.211 -2.212 -2.979 1.00 23.35 N ATOM 50 CA SER A 3 7.122 -2.015 -4.100 1.00 51.31 C ATOM 51 C SER A 3 8.146 -3.143 -4.174 1.00 30.22 C ATOM 52 O SER A 3 9.239 -3.041 -3.616 1.00 31.54 O ATOM 53 CB SER A 3 7.838 -0.669 -3.972 1.00 53.32 C ATOM 54 OG SER A 3 8.402 -0.512 -2.682 1.00 2.21 O ATOM 0 H SER A 3 6.530 -1.805 -2.100 1.00 23.35 H new ATOM 0 HA SER A 3 6.535 -2.021 -5.018 1.00 51.31 H new ATOM 0 HB2 SER A 3 8.622 -0.597 -4.726 1.00 53.32 H new ATOM 0 HB3 SER A 3 7.134 0.141 -4.166 1.00 53.32 H new ATOM 0 HG SER A 3 8.989 -1.272 -2.487 1.00 2.21 H new ATOM 60 N ILE A 4 7.784 -4.218 -4.866 1.00 51.23 N ATOM 61 CA ILE A 4 8.671 -5.365 -5.014 1.00 73.13 C ATOM 62 C ILE A 4 9.039 -5.590 -6.477 1.00 5.22 C ATOM 63 O ILE A 4 8.320 -6.265 -7.214 1.00 41.20 O ATOM 64 CB ILE A 4 8.029 -6.649 -4.455 1.00 53.34 C ATOM 65 CG1 ILE A 4 6.609 -6.814 -5.001 1.00 13.23 C ATOM 66 CG2 ILE A 4 8.018 -6.616 -2.934 1.00 75.35 C ATOM 67 CD1 ILE A 4 5.550 -6.169 -4.134 1.00 51.20 C ATOM 0 H ILE A 4 6.883 -4.319 -5.333 1.00 51.23 H new ATOM 0 HA ILE A 4 9.573 -5.142 -4.445 1.00 73.13 H new ATOM 0 HB ILE A 4 8.623 -7.505 -4.776 1.00 53.34 H new ATOM 0 HG12 ILE A 4 6.560 -6.383 -6.001 1.00 13.23 H new ATOM 0 HG13 ILE A 4 6.388 -7.877 -5.101 1.00 13.23 H new ATOM 0 HG21 ILE A 4 7.561 -7.530 -2.554 1.00 75.35 H new ATOM 0 HG22 ILE A 4 9.041 -6.540 -2.564 1.00 75.35 H new ATOM 0 HG23 ILE A 4 7.444 -5.754 -2.593 1.00 75.35 H new ATOM 0 HD11 ILE A 4 4.569 -6.325 -4.582 1.00 51.20 H new ATOM 0 HD12 ILE A 4 5.571 -6.617 -3.140 1.00 51.20 H new ATOM 0 HD13 ILE A 4 5.746 -5.100 -4.055 1.00 51.20 H new ATOM 79 N THR A 5 10.167 -5.021 -6.891 1.00 42.43 N ATOM 80 CA THR A 5 10.633 -5.159 -8.265 1.00 51.24 C ATOM 81 C THR A 5 10.794 -6.626 -8.646 1.00 41.14 C ATOM 82 O THR A 5 9.961 -7.189 -9.358 1.00 24.12 O ATOM 83 CB THR A 5 11.975 -4.434 -8.479 1.00 63.21 C ATOM 84 OG1 THR A 5 12.731 -5.094 -9.501 1.00 53.33 O ATOM 85 CG2 THR A 5 12.782 -4.397 -7.190 1.00 34.23 C ATOM 0 H THR A 5 10.775 -4.460 -6.294 1.00 42.43 H new ATOM 0 HA THR A 5 9.876 -4.702 -8.903 1.00 51.24 H new ATOM 0 HB THR A 5 11.764 -3.410 -8.787 1.00 63.21 H new ATOM 0 HG1 THR A 5 13.582 -4.626 -9.632 1.00 53.33 H new ATOM 0 HG21 THR A 5 13.725 -3.880 -7.366 1.00 34.23 H new ATOM 0 HG22 THR A 5 12.217 -3.869 -6.422 1.00 34.23 H new ATOM 0 HG23 THR A 5 12.983 -5.415 -6.857 1.00 34.23 H new ATOM 93 N THR A 6 11.871 -7.242 -8.168 1.00 73.10 N ATOM 94 CA THR A 6 12.141 -8.644 -8.459 1.00 23.31 C ATOM 95 C THR A 6 11.947 -9.510 -7.220 1.00 21.44 C ATOM 96 O THR A 6 11.581 -10.682 -7.321 1.00 13.43 O ATOM 97 CB THR A 6 13.574 -8.842 -8.990 1.00 13.41 C ATOM 98 OG1 THR A 6 13.586 -8.731 -10.418 1.00 25.14 O ATOM 99 CG2 THR A 6 14.122 -10.199 -8.576 1.00 50.03 C ATOM 0 H THR A 6 12.570 -6.791 -7.578 1.00 73.10 H new ATOM 0 HA THR A 6 11.431 -8.949 -9.228 1.00 23.31 H new ATOM 0 HB THR A 6 14.208 -8.067 -8.560 1.00 13.41 H new ATOM 0 HG1 THR A 6 14.500 -8.856 -10.748 1.00 25.14 H new ATOM 0 HG21 THR A 6 15.135 -10.316 -8.962 1.00 50.03 H new ATOM 0 HG22 THR A 6 14.138 -10.268 -7.488 1.00 50.03 H new ATOM 0 HG23 THR A 6 13.486 -10.987 -8.980 1.00 50.03 H new ATOM 107 N ILE A 7 12.194 -8.927 -6.051 1.00 62.35 N ATOM 108 CA ILE A 7 12.044 -9.646 -4.793 1.00 24.45 C ATOM 109 C ILE A 7 10.670 -10.300 -4.693 1.00 64.20 C ATOM 110 O ILE A 7 10.473 -11.243 -3.925 1.00 45.23 O ATOM 111 CB ILE A 7 12.245 -8.713 -3.584 1.00 22.32 C ATOM 112 CG1 ILE A 7 12.786 -9.500 -2.389 1.00 24.34 C ATOM 113 CG2 ILE A 7 10.937 -8.025 -3.223 1.00 43.22 C ATOM 114 CD1 ILE A 7 13.457 -8.632 -1.347 1.00 61.21 C ATOM 0 H ILE A 7 12.499 -7.959 -5.950 1.00 62.35 H new ATOM 0 HA ILE A 7 12.813 -10.418 -4.778 1.00 24.45 H new ATOM 0 HB ILE A 7 12.974 -7.948 -3.851 1.00 22.32 H new ATOM 0 HG12 ILE A 7 11.966 -10.045 -1.922 1.00 24.34 H new ATOM 0 HG13 ILE A 7 13.500 -10.242 -2.746 1.00 24.34 H new ATOM 0 HG21 ILE A 7 11.095 -7.369 -2.367 1.00 43.22 H new ATOM 0 HG22 ILE A 7 10.589 -7.436 -4.072 1.00 43.22 H new ATOM 0 HG23 ILE A 7 10.188 -8.776 -2.971 1.00 43.22 H new ATOM 0 HD11 ILE A 7 13.816 -9.257 -0.529 1.00 61.21 H new ATOM 0 HD12 ILE A 7 14.298 -8.106 -1.798 1.00 61.21 H new ATOM 0 HD13 ILE A 7 12.741 -7.907 -0.962 1.00 61.21 H new ATOM 126 N HIS A 8 9.722 -9.795 -5.476 1.00 4.21 N ATOM 127 CA HIS A 8 8.366 -10.331 -5.478 1.00 61.31 C ATOM 128 C HIS A 8 8.384 -11.852 -5.604 1.00 15.24 C ATOM 129 O HIS A 8 7.463 -12.532 -5.152 1.00 42.12 O ATOM 130 CB HIS A 8 7.556 -9.723 -6.623 1.00 41.31 C ATOM 131 CG HIS A 8 6.080 -9.944 -6.497 1.00 22.24 C ATOM 132 ND1 HIS A 8 5.169 -9.491 -7.427 1.00 13.13 N ATOM 133 CD2 HIS A 8 5.359 -10.577 -5.542 1.00 54.11 C ATOM 134 CE1 HIS A 8 3.950 -9.834 -7.049 1.00 1.30 C ATOM 135 NE2 HIS A 8 4.038 -10.494 -5.908 1.00 73.25 N ATOM 0 H HIS A 8 9.868 -9.015 -6.117 1.00 4.21 H new ATOM 0 HA HIS A 8 7.896 -10.067 -4.531 1.00 61.31 H new ATOM 0 HB2 HIS A 8 7.752 -8.652 -6.667 1.00 41.31 H new ATOM 0 HB3 HIS A 8 7.899 -10.149 -7.566 1.00 41.31 H new ATOM 0 HD1 HIS A 8 5.400 -8.972 -8.274 1.00 13.13 H new ATOM 0 HD2 HIS A 8 5.750 -11.058 -4.657 1.00 54.11 H new ATOM 0 HE1 HIS A 8 3.037 -9.612 -7.582 1.00 1.30 H new ATOM 143 N ASN A 9 9.437 -12.378 -6.221 1.00 12.25 N ATOM 144 CA ASN A 9 9.573 -13.818 -6.407 1.00 1.24 C ATOM 145 C ASN A 9 9.854 -14.514 -5.078 1.00 53.23 C ATOM 146 O ASN A 9 9.308 -15.582 -4.797 1.00 3.21 O ATOM 147 CB ASN A 9 10.696 -14.121 -7.401 1.00 52.50 C ATOM 148 CG ASN A 9 10.234 -14.023 -8.842 1.00 52.41 C ATOM 149 OD1 ASN A 9 9.363 -13.217 -9.173 1.00 62.51 O ATOM 150 ND2 ASN A 9 10.816 -14.845 -9.707 1.00 44.42 N ATOM 0 H ASN A 9 10.208 -11.829 -6.601 1.00 12.25 H new ATOM 0 HA ASN A 9 8.632 -14.198 -6.805 1.00 1.24 H new ATOM 0 HB2 ASN A 9 11.519 -13.425 -7.238 1.00 52.50 H new ATOM 0 HB3 ASN A 9 11.083 -15.123 -7.214 1.00 52.50 H new ATOM 0 HD21 ASN A 9 10.546 -14.825 -10.690 1.00 44.42 H new ATOM 0 HD22 ASN A 9 11.533 -15.496 -9.388 1.00 44.42 H new ATOM 157 N LEU A 10 10.707 -13.902 -4.265 1.00 1.32 N ATOM 158 CA LEU A 10 11.060 -14.461 -2.965 1.00 24.52 C ATOM 159 C LEU A 10 9.944 -14.231 -1.951 1.00 60.22 C ATOM 160 O LEU A 10 10.013 -14.706 -0.817 1.00 71.34 O ATOM 161 CB LEU A 10 12.362 -13.840 -2.457 1.00 4.24 C ATOM 162 CG LEU A 10 12.774 -14.215 -1.033 1.00 24.13 C ATOM 163 CD1 LEU A 10 12.777 -15.726 -0.859 1.00 3.15 C ATOM 164 CD2 LEU A 10 14.142 -13.636 -0.703 1.00 44.21 C ATOM 0 H LEU A 10 11.167 -13.018 -4.483 1.00 1.32 H new ATOM 0 HA LEU A 10 11.200 -15.535 -3.086 1.00 24.52 H new ATOM 0 HB2 LEU A 10 13.166 -14.127 -3.134 1.00 4.24 H new ATOM 0 HB3 LEU A 10 12.270 -12.755 -2.513 1.00 4.24 H new ATOM 0 HG LEU A 10 12.046 -13.791 -0.341 1.00 24.13 H new ATOM 0 HD11 LEU A 10 13.073 -15.974 0.160 1.00 3.15 H new ATOM 0 HD12 LEU A 10 11.778 -16.117 -1.052 1.00 3.15 H new ATOM 0 HD13 LEU A 10 13.483 -16.172 -1.560 1.00 3.15 H new ATOM 0 HD21 LEU A 10 14.419 -13.913 0.314 1.00 44.21 H new ATOM 0 HD22 LEU A 10 14.882 -14.030 -1.400 1.00 44.21 H new ATOM 0 HD23 LEU A 10 14.107 -12.550 -0.786 1.00 44.21 H new ATOM 176 N PHE A 11 8.915 -13.501 -2.368 1.00 11.11 N ATOM 177 CA PHE A 11 7.783 -13.209 -1.497 1.00 15.52 C ATOM 178 C PHE A 11 6.538 -13.967 -1.949 1.00 42.05 C ATOM 179 O PHE A 11 5.804 -14.521 -1.131 1.00 60.02 O ATOM 180 CB PHE A 11 7.499 -11.705 -1.480 1.00 43.04 C ATOM 181 CG PHE A 11 8.316 -10.952 -0.469 1.00 73.21 C ATOM 182 CD1 PHE A 11 9.580 -10.484 -0.790 1.00 30.44 C ATOM 183 CD2 PHE A 11 7.819 -10.712 0.802 1.00 52.13 C ATOM 184 CE1 PHE A 11 10.334 -9.792 0.139 1.00 35.24 C ATOM 185 CE2 PHE A 11 8.568 -10.020 1.735 1.00 53.11 C ATOM 186 CZ PHE A 11 9.826 -9.559 1.403 1.00 43.52 C ATOM 0 H PHE A 11 8.842 -13.101 -3.303 1.00 11.11 H new ATOM 0 HA PHE A 11 8.040 -13.535 -0.489 1.00 15.52 H new ATOM 0 HB2 PHE A 11 7.694 -11.295 -2.471 1.00 43.04 H new ATOM 0 HB3 PHE A 11 6.441 -11.545 -1.272 1.00 43.04 H new ATOM 0 HD1 PHE A 11 9.981 -10.662 -1.777 1.00 30.44 H new ATOM 0 HD2 PHE A 11 6.835 -11.070 1.067 1.00 52.13 H new ATOM 0 HE1 PHE A 11 11.319 -9.434 -0.122 1.00 35.24 H new ATOM 0 HE2 PHE A 11 8.169 -9.840 2.723 1.00 53.11 H new ATOM 0 HZ PHE A 11 10.413 -9.017 2.130 1.00 43.52 H new ATOM 196 N ARG A 12 6.308 -13.986 -3.258 1.00 71.32 N ATOM 197 CA ARG A 12 5.152 -14.675 -3.820 1.00 41.44 C ATOM 198 C ARG A 12 5.010 -16.073 -3.226 1.00 53.30 C ATOM 199 O ARG A 12 3.911 -16.625 -3.167 1.00 61.53 O ATOM 200 CB ARG A 12 5.277 -14.766 -5.342 1.00 72.14 C ATOM 201 CG ARG A 12 6.311 -15.778 -5.809 1.00 12.21 C ATOM 202 CD ARG A 12 5.687 -17.145 -6.040 1.00 63.33 C ATOM 203 NE ARG A 12 5.606 -17.477 -7.460 1.00 43.12 N ATOM 204 CZ ARG A 12 5.124 -18.626 -7.920 1.00 53.23 C ATOM 205 NH1 ARG A 12 4.681 -19.548 -7.077 1.00 10.12 N ATOM 206 NH2 ARG A 12 5.083 -18.854 -9.227 1.00 12.12 N ATOM 0 H ARG A 12 6.906 -13.533 -3.949 1.00 71.32 H new ATOM 0 HA ARG A 12 4.260 -14.101 -3.569 1.00 41.44 H new ATOM 0 HB2 ARG A 12 4.307 -15.030 -5.763 1.00 72.14 H new ATOM 0 HB3 ARG A 12 5.538 -13.784 -5.736 1.00 72.14 H new ATOM 0 HG2 ARG A 12 6.774 -15.428 -6.731 1.00 12.21 H new ATOM 0 HG3 ARG A 12 7.104 -15.860 -5.065 1.00 12.21 H new ATOM 0 HD2 ARG A 12 6.275 -17.904 -5.523 1.00 63.33 H new ATOM 0 HD3 ARG A 12 4.688 -17.165 -5.605 1.00 63.33 H new ATOM 0 HE ARG A 12 5.938 -16.789 -8.136 1.00 43.12 H new ATOM 0 HH11 ARG A 12 4.710 -19.376 -6.072 1.00 10.12 H new ATOM 0 HH12 ARG A 12 4.311 -20.429 -7.433 1.00 10.12 H new ATOM 0 HH21 ARG A 12 5.422 -18.147 -9.879 1.00 12.12 H new ATOM 0 HH22 ARG A 12 4.713 -19.737 -9.579 1.00 12.12 H new ATOM 220 N LYS A 13 6.128 -16.640 -2.787 1.00 0.24 N ATOM 221 CA LYS A 13 6.130 -17.973 -2.196 1.00 15.11 C ATOM 222 C LYS A 13 6.307 -17.897 -0.683 1.00 24.32 C ATOM 223 O LYS A 13 5.672 -18.641 0.065 1.00 34.22 O ATOM 224 CB LYS A 13 7.244 -18.824 -2.809 1.00 51.32 C ATOM 225 CG LYS A 13 6.912 -20.304 -2.876 1.00 22.44 C ATOM 226 CD LYS A 13 8.169 -21.155 -2.949 1.00 3.21 C ATOM 227 CE LYS A 13 8.034 -22.422 -2.119 1.00 73.54 C ATOM 228 NZ LYS A 13 7.637 -23.591 -2.953 1.00 62.00 N ATOM 0 H LYS A 13 7.046 -16.197 -2.829 1.00 0.24 H new ATOM 0 HA LYS A 13 5.168 -18.439 -2.408 1.00 15.11 H new ATOM 0 HB2 LYS A 13 7.455 -18.462 -3.815 1.00 51.32 H new ATOM 0 HB3 LYS A 13 8.155 -18.691 -2.225 1.00 51.32 H new ATOM 0 HG2 LYS A 13 6.330 -20.587 -1.999 1.00 22.44 H new ATOM 0 HG3 LYS A 13 6.289 -20.499 -3.749 1.00 22.44 H new ATOM 0 HD2 LYS A 13 8.371 -21.419 -3.987 1.00 3.21 H new ATOM 0 HD3 LYS A 13 9.022 -20.576 -2.595 1.00 3.21 H new ATOM 0 HE2 LYS A 13 8.981 -22.634 -1.623 1.00 73.54 H new ATOM 0 HE3 LYS A 13 7.292 -22.266 -1.336 1.00 73.54 H new ATOM 0 HZ1 LYS A 13 7.555 -24.435 -2.351 1.00 62.00 H new ATOM 0 HZ2 LYS A 13 6.721 -23.399 -3.406 1.00 62.00 H new ATOM 0 HZ3 LYS A 13 8.357 -23.756 -3.685 1.00 62.00 H new ATOM 242 N LEU A 14 7.174 -16.994 -0.238 1.00 61.01 N ATOM 243 CA LEU A 14 7.434 -16.820 1.187 1.00 64.13 C ATOM 244 C LEU A 14 6.200 -16.282 1.904 1.00 64.10 C ATOM 245 O LEU A 14 5.761 -16.839 2.911 1.00 60.34 O ATOM 246 CB LEU A 14 8.615 -15.871 1.397 1.00 1.33 C ATOM 247 CG LEU A 14 8.846 -15.395 2.832 1.00 40.41 C ATOM 248 CD1 LEU A 14 10.299 -14.993 3.034 1.00 70.41 C ATOM 249 CD2 LEU A 14 7.919 -14.234 3.164 1.00 23.35 C ATOM 0 H LEU A 14 7.709 -16.371 -0.843 1.00 61.01 H new ATOM 0 HA LEU A 14 7.680 -17.795 1.609 1.00 64.13 H new ATOM 0 HB2 LEU A 14 9.521 -16.368 1.050 1.00 1.33 H new ATOM 0 HB3 LEU A 14 8.469 -14.996 0.764 1.00 1.33 H new ATOM 0 HG LEU A 14 8.621 -16.219 3.509 1.00 40.41 H new ATOM 0 HD11 LEU A 14 10.444 -14.657 4.061 1.00 70.41 H new ATOM 0 HD12 LEU A 14 10.944 -15.849 2.838 1.00 70.41 H new ATOM 0 HD13 LEU A 14 10.551 -14.184 2.349 1.00 70.41 H new ATOM 0 HD21 LEU A 14 8.097 -13.908 4.189 1.00 23.35 H new ATOM 0 HD22 LEU A 14 8.113 -13.407 2.481 1.00 23.35 H new ATOM 0 HD23 LEU A 14 6.882 -14.555 3.060 1.00 23.35 H new ATOM 261 N THR A 15 5.643 -15.196 1.378 1.00 0.41 N ATOM 262 CA THR A 15 4.459 -14.583 1.967 1.00 41.31 C ATOM 263 C THR A 15 3.200 -14.968 1.198 1.00 45.21 C ATOM 264 O THR A 15 2.196 -14.257 1.236 1.00 34.01 O ATOM 265 CB THR A 15 4.578 -13.047 1.998 1.00 21.34 C ATOM 266 OG1 THR A 15 3.431 -12.480 2.641 1.00 70.11 O ATOM 267 CG2 THR A 15 4.707 -12.486 0.591 1.00 53.55 C ATOM 0 H THR A 15 5.993 -14.723 0.545 1.00 0.41 H new ATOM 0 HA THR A 15 4.386 -14.955 2.989 1.00 41.31 H new ATOM 0 HB THR A 15 5.475 -12.785 2.559 1.00 21.34 H new ATOM 0 HG1 THR A 15 2.619 -12.765 2.172 1.00 70.11 H new ATOM 0 HG21 THR A 15 4.790 -11.400 0.638 1.00 53.55 H new ATOM 0 HG22 THR A 15 5.597 -12.897 0.116 1.00 53.55 H new ATOM 0 HG23 THR A 15 3.827 -12.758 0.009 1.00 53.55 H new ATOM 275 N HIS A 16 3.261 -16.098 0.500 1.00 2.33 N ATOM 276 CA HIS A 16 2.124 -16.578 -0.277 1.00 65.13 C ATOM 277 C HIS A 16 0.864 -16.633 0.580 1.00 31.24 C ATOM 278 O HIS A 16 -0.253 -16.605 0.062 1.00 24.24 O ATOM 279 CB HIS A 16 2.423 -17.962 -0.855 1.00 41.21 C ATOM 280 CG HIS A 16 2.457 -19.047 0.176 1.00 32.15 C ATOM 281 ND1 HIS A 16 3.180 -18.951 1.347 1.00 61.15 N ATOM 282 CD2 HIS A 16 1.849 -20.256 0.210 1.00 65.35 C ATOM 283 CE1 HIS A 16 3.018 -20.055 2.054 1.00 54.11 C ATOM 284 NE2 HIS A 16 2.214 -20.863 1.386 1.00 20.12 N ATOM 0 H HIS A 16 4.085 -16.698 0.457 1.00 2.33 H new ATOM 0 HA HIS A 16 1.954 -15.879 -1.096 1.00 65.13 H new ATOM 0 HB2 HIS A 16 1.668 -18.206 -1.602 1.00 41.21 H new ATOM 0 HB3 HIS A 16 3.383 -17.932 -1.370 1.00 41.21 H new ATOM 0 HD2 HIS A 16 1.198 -20.667 -0.547 1.00 65.35 H new ATOM 0 HE1 HIS A 16 3.466 -20.262 3.014 1.00 54.11 H new ATOM 0 HE2 HIS A 16 1.913 -21.788 1.694 1.00 20.12 H new ATOM 292 N ARG A 17 1.051 -16.712 1.894 1.00 73.42 N ATOM 293 CA ARG A 17 -0.071 -16.774 2.823 1.00 53.52 C ATOM 294 C ARG A 17 -0.847 -15.460 2.825 1.00 13.32 C ATOM 295 O ARG A 17 -2.041 -15.432 3.127 1.00 12.13 O ATOM 296 CB ARG A 17 0.425 -17.088 4.235 1.00 0.43 C ATOM 297 CG ARG A 17 0.751 -18.556 4.454 1.00 70.02 C ATOM 298 CD ARG A 17 2.124 -18.734 5.083 1.00 61.34 C ATOM 299 NE ARG A 17 2.363 -20.115 5.494 1.00 34.10 N ATOM 300 CZ ARG A 17 3.356 -20.482 6.296 1.00 12.23 C ATOM 301 NH1 ARG A 17 4.198 -19.575 6.771 1.00 2.31 N ATOM 302 NH2 ARG A 17 3.508 -21.758 6.625 1.00 33.25 N ATOM 0 H ARG A 17 1.969 -16.735 2.339 1.00 73.42 H new ATOM 0 HA ARG A 17 -0.739 -17.571 2.495 1.00 53.52 H new ATOM 0 HB2 ARG A 17 1.315 -16.493 4.439 1.00 0.43 H new ATOM 0 HB3 ARG A 17 -0.335 -16.782 4.954 1.00 0.43 H new ATOM 0 HG2 ARG A 17 -0.006 -19.006 5.097 1.00 70.02 H new ATOM 0 HG3 ARG A 17 0.715 -19.084 3.501 1.00 70.02 H new ATOM 0 HD2 ARG A 17 2.891 -18.430 4.371 1.00 61.34 H new ATOM 0 HD3 ARG A 17 2.214 -18.077 5.948 1.00 61.34 H new ATOM 0 HE ARG A 17 1.733 -20.837 5.146 1.00 34.10 H new ATOM 0 HH11 ARG A 17 4.084 -18.593 6.521 1.00 2.31 H new ATOM 0 HH12 ARG A 17 4.960 -19.859 7.387 1.00 2.31 H new ATOM 0 HH21 ARG A 17 2.862 -22.459 6.262 1.00 33.25 H new ATOM 0 HH22 ARG A 17 4.271 -22.038 7.241 1.00 33.25 H new ATOM 316 N LEU A 18 -0.162 -14.373 2.487 1.00 22.23 N ATOM 317 CA LEU A 18 -0.786 -13.055 2.451 1.00 71.23 C ATOM 318 C LEU A 18 -0.913 -12.552 1.016 1.00 24.23 C ATOM 319 O LEU A 18 -1.885 -11.883 0.665 1.00 4.15 O ATOM 320 CB LEU A 18 0.027 -12.061 3.282 1.00 14.00 C ATOM 321 CG LEU A 18 -0.089 -10.592 2.873 1.00 31.14 C ATOM 322 CD1 LEU A 18 -1.536 -10.130 2.948 1.00 50.34 C ATOM 323 CD2 LEU A 18 0.796 -9.722 3.754 1.00 64.33 C ATOM 0 H LEU A 18 0.826 -14.378 2.234 1.00 22.23 H new ATOM 0 HA LEU A 18 -1.786 -13.142 2.876 1.00 71.23 H new ATOM 0 HB2 LEU A 18 -0.280 -12.153 4.324 1.00 14.00 H new ATOM 0 HB3 LEU A 18 1.077 -12.350 3.232 1.00 14.00 H new ATOM 0 HG LEU A 18 0.250 -10.494 1.842 1.00 31.14 H new ATOM 0 HD11 LEU A 18 -1.599 -9.082 2.654 1.00 50.34 H new ATOM 0 HD12 LEU A 18 -2.146 -10.733 2.276 1.00 50.34 H new ATOM 0 HD13 LEU A 18 -1.901 -10.243 3.969 1.00 50.34 H new ATOM 0 HD21 LEU A 18 0.701 -8.680 3.449 1.00 64.33 H new ATOM 0 HD22 LEU A 18 0.487 -9.825 4.794 1.00 64.33 H new ATOM 0 HD23 LEU A 18 1.834 -10.037 3.651 1.00 64.33 H new ATOM 335 N PHE A 19 0.075 -12.881 0.190 1.00 1.22 N ATOM 336 CA PHE A 19 0.074 -12.464 -1.207 1.00 50.41 C ATOM 337 C PHE A 19 -0.500 -13.559 -2.101 1.00 53.42 C ATOM 338 O PHE A 19 -0.199 -13.623 -3.293 1.00 54.22 O ATOM 339 CB PHE A 19 1.494 -12.113 -1.658 1.00 75.50 C ATOM 340 CG PHE A 19 1.665 -10.669 -2.032 1.00 13.24 C ATOM 341 CD1 PHE A 19 1.150 -9.666 -1.226 1.00 41.41 C ATOM 342 CD2 PHE A 19 2.341 -10.314 -3.188 1.00 14.22 C ATOM 343 CE1 PHE A 19 1.306 -8.336 -1.568 1.00 55.40 C ATOM 344 CE2 PHE A 19 2.500 -8.985 -3.535 1.00 34.33 C ATOM 345 CZ PHE A 19 1.982 -7.995 -2.723 1.00 41.10 C ATOM 0 H PHE A 19 0.886 -13.435 0.464 1.00 1.22 H new ATOM 0 HA PHE A 19 -0.557 -11.579 -1.296 1.00 50.41 H new ATOM 0 HB2 PHE A 19 2.192 -12.358 -0.857 1.00 75.50 H new ATOM 0 HB3 PHE A 19 1.759 -12.735 -2.513 1.00 75.50 H new ATOM 0 HD1 PHE A 19 0.621 -9.926 -0.321 1.00 41.41 H new ATOM 0 HD2 PHE A 19 2.749 -11.084 -3.826 1.00 14.22 H new ATOM 0 HE1 PHE A 19 0.899 -7.564 -0.932 1.00 55.40 H new ATOM 0 HE2 PHE A 19 3.028 -8.722 -4.439 1.00 34.33 H new ATOM 0 HZ PHE A 19 2.105 -6.956 -2.991 1.00 41.10 H new ATOM 355 N ARG A 20 -1.328 -14.418 -1.516 1.00 70.33 N ATOM 356 CA ARG A 20 -1.943 -15.512 -2.258 1.00 53.15 C ATOM 357 C ARG A 20 -2.623 -14.996 -3.523 1.00 53.22 C ATOM 358 O ARG A 20 -2.702 -15.701 -4.529 1.00 50.24 O ATOM 359 CB ARG A 20 -2.961 -16.243 -1.381 1.00 54.31 C ATOM 360 CG ARG A 20 -3.927 -15.313 -0.665 1.00 3.44 C ATOM 361 CD ARG A 20 -5.371 -15.627 -1.021 1.00 12.10 C ATOM 362 NE ARG A 20 -5.806 -16.906 -0.466 1.00 11.21 N ATOM 363 CZ ARG A 20 -6.203 -17.064 0.792 1.00 73.02 C ATOM 364 NH1 ARG A 20 -6.221 -16.029 1.620 1.00 2.02 N ATOM 365 NH2 ARG A 20 -6.585 -18.260 1.223 1.00 44.40 N ATOM 0 H ARG A 20 -1.588 -14.378 -0.531 1.00 70.33 H new ATOM 0 HA ARG A 20 -1.156 -16.209 -2.547 1.00 53.15 H new ATOM 0 HB2 ARG A 20 -3.530 -16.937 -2.000 1.00 54.31 H new ATOM 0 HB3 ARG A 20 -2.428 -16.840 -0.641 1.00 54.31 H new ATOM 0 HG2 ARG A 20 -3.789 -15.403 0.412 1.00 3.44 H new ATOM 0 HG3 ARG A 20 -3.702 -14.280 -0.930 1.00 3.44 H new ATOM 0 HD2 ARG A 20 -6.017 -14.832 -0.649 1.00 12.10 H new ATOM 0 HD3 ARG A 20 -5.481 -15.646 -2.105 1.00 12.10 H new ATOM 0 HE ARG A 20 -5.805 -17.722 -1.077 1.00 11.21 H new ATOM 0 HH11 ARG A 20 -5.930 -15.108 1.292 1.00 2.02 H new ATOM 0 HH12 ARG A 20 -6.526 -16.153 2.585 1.00 2.02 H new ATOM 0 HH21 ARG A 20 -6.574 -19.058 0.588 1.00 44.40 H new ATOM 0 HH22 ARG A 20 -6.890 -18.381 2.189 1.00 44.40 H new ATOM 379 N ARG A 21 -3.113 -13.762 -3.464 1.00 14.11 N ATOM 380 CA ARG A 21 -3.788 -13.152 -4.603 1.00 72.24 C ATOM 381 C ARG A 21 -2.797 -12.845 -5.722 1.00 4.13 C ATOM 382 O ARG A 21 -1.876 -12.047 -5.546 1.00 25.21 O ATOM 383 CB ARG A 21 -4.502 -11.869 -4.174 1.00 34.42 C ATOM 384 CG ARG A 21 -5.029 -11.046 -5.338 1.00 63.20 C ATOM 385 CD ARG A 21 -4.260 -9.743 -5.491 1.00 70.14 C ATOM 386 NE ARG A 21 -3.973 -9.438 -6.890 1.00 62.45 N ATOM 387 CZ ARG A 21 -3.361 -8.329 -7.290 1.00 72.25 C ATOM 388 NH1 ARG A 21 -2.974 -7.424 -6.402 1.00 31.40 N ATOM 389 NH2 ARG A 21 -3.135 -8.123 -8.582 1.00 31.53 N ATOM 0 H ARG A 21 -3.055 -13.165 -2.639 1.00 14.11 H new ATOM 0 HA ARG A 21 -4.525 -13.862 -4.978 1.00 72.24 H new ATOM 0 HB2 ARG A 21 -5.333 -12.128 -3.518 1.00 34.42 H new ATOM 0 HB3 ARG A 21 -3.813 -11.258 -3.591 1.00 34.42 H new ATOM 0 HG2 ARG A 21 -4.953 -11.625 -6.258 1.00 63.20 H new ATOM 0 HG3 ARG A 21 -6.086 -10.830 -5.183 1.00 63.20 H new ATOM 0 HD2 ARG A 21 -4.837 -8.928 -5.053 1.00 70.14 H new ATOM 0 HD3 ARG A 21 -3.325 -9.806 -4.935 1.00 70.14 H new ATOM 0 HE ARG A 21 -4.258 -10.114 -7.599 1.00 62.45 H new ATOM 0 HH11 ARG A 21 -3.146 -7.578 -5.409 1.00 31.40 H new ATOM 0 HH12 ARG A 21 -2.504 -6.573 -6.712 1.00 31.40 H new ATOM 0 HH21 ARG A 21 -3.431 -8.817 -9.269 1.00 31.53 H new ATOM 0 HH22 ARG A 21 -2.665 -7.271 -8.888 1.00 31.53 H new TER 403 ARG A 21