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 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= -1 K(o=-1,f=-1.6) 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= 0.211 USER MOD Single : A 16 HIS : no HE2:sc= -1.24 K(o=-1.2,f=-3.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.891 -0.588 -0.770 1.00 34.25 N ATOM 2 CA ARG A 1 1.577 -0.754 -2.045 1.00 73.12 C ATOM 3 C ARG A 1 2.892 -1.505 -1.861 1.00 45.43 C ATOM 4 O ARG A 1 3.892 -0.928 -1.432 1.00 62.34 O ATOM 5 CB ARG A 1 1.840 0.609 -2.688 1.00 21.12 C ATOM 6 CG ARG A 1 1.354 0.709 -4.124 1.00 51.14 C ATOM 7 CD ARG A 1 2.471 0.414 -5.113 1.00 4.14 C ATOM 8 NE ARG A 1 2.463 1.341 -6.241 1.00 73.13 N ATOM 9 CZ ARG A 1 3.416 1.382 -7.165 1.00 40.54 C ATOM 10 NH1 ARG A 1 4.448 0.554 -7.095 1.00 65.43 N ATOM 11 NH2 ARG A 1 3.337 2.254 -8.163 1.00 4.23 N ATOM 0 H1 ARG A 1 -0.001 -0.075 -0.920 1.00 34.25 H new ATOM 0 H2 ARG A 1 0.688 -1.522 -0.361 1.00 34.25 H new ATOM 0 H3 ARG A 1 1.496 -0.049 -0.118 1.00 34.25 H new ATOM 0 HA ARG A 1 0.934 -1.339 -2.702 1.00 73.12 H new ATOM 0 HB2 ARG A 1 1.352 1.382 -2.094 1.00 21.12 H new ATOM 0 HB3 ARG A 1 2.910 0.814 -2.661 1.00 21.12 H new ATOM 0 HG2 ARG A 1 0.534 0.009 -4.281 1.00 51.14 H new ATOM 0 HG3 ARG A 1 0.959 1.709 -4.307 1.00 51.14 H new ATOM 0 HD2 ARG A 1 3.432 0.473 -4.602 1.00 4.14 H new ATOM 0 HD3 ARG A 1 2.368 -0.607 -5.482 1.00 4.14 H new ATOM 0 HE ARG A 1 1.683 1.993 -6.324 1.00 73.13 H new ATOM 0 HH11 ARG A 1 4.512 -0.117 -6.330 1.00 65.43 H new ATOM 0 HH12 ARG A 1 5.178 0.588 -7.806 1.00 65.43 H new ATOM 0 HH21 ARG A 1 2.544 2.893 -8.220 1.00 4.23 H new ATOM 0 HH22 ARG A 1 4.069 2.285 -8.872 1.00 4.23 H new ATOM 25 N TRP A 2 2.884 -2.792 -2.188 1.00 13.22 N ATOM 26 CA TRP A 2 4.076 -3.621 -2.058 1.00 64.20 C ATOM 27 C TRP A 2 4.997 -3.443 -3.260 1.00 41.41 C ATOM 28 O TRP A 2 4.835 -4.109 -4.282 1.00 70.12 O ATOM 29 CB TRP A 2 3.686 -5.093 -1.913 1.00 51.13 C ATOM 30 CG TRP A 2 4.433 -5.801 -0.824 1.00 62.42 C ATOM 31 CD1 TRP A 2 5.782 -5.786 -0.612 1.00 63.43 C ATOM 32 CD2 TRP A 2 3.873 -6.631 0.200 1.00 43.51 C ATOM 33 NE1 TRP A 2 6.095 -6.556 0.482 1.00 32.40 N ATOM 34 CE2 TRP A 2 4.941 -7.084 0.999 1.00 62.44 C ATOM 35 CE3 TRP A 2 2.574 -7.032 0.521 1.00 0.04 C ATOM 36 CZ2 TRP A 2 4.747 -7.920 2.096 1.00 43.44 C ATOM 37 CZ3 TRP A 2 2.383 -7.861 1.610 1.00 22.22 C ATOM 38 CH2 TRP A 2 3.465 -8.297 2.387 1.00 33.22 C ATOM 0 H TRP A 2 2.065 -3.284 -2.545 1.00 13.22 H new ATOM 0 HA TRP A 2 4.612 -3.304 -1.163 1.00 64.20 H new ATOM 0 HB2 TRP A 2 2.617 -5.160 -1.713 1.00 51.13 H new ATOM 0 HB3 TRP A 2 3.866 -5.604 -2.859 1.00 51.13 H new ATOM 0 HD1 TRP A 2 6.498 -5.248 -1.216 1.00 63.43 H new ATOM 0 HE1 TRP A 2 7.034 -6.710 0.850 1.00 32.40 H new ATOM 0 HE3 TRP A 2 1.734 -6.700 -0.071 1.00 0.04 H new ATOM 0 HZ2 TRP A 2 5.579 -8.258 2.695 1.00 43.44 H new ATOM 0 HZ3 TRP A 2 1.383 -8.178 1.867 1.00 22.22 H new ATOM 0 HH2 TRP A 2 3.283 -8.944 3.233 1.00 33.22 H new ATOM 49 N SER A 3 5.964 -2.539 -3.131 1.00 34.30 N ATOM 50 CA SER A 3 6.908 -2.271 -4.209 1.00 22.00 C ATOM 51 C SER A 3 7.908 -3.415 -4.353 1.00 13.33 C ATOM 52 O SER A 3 9.012 -3.360 -3.811 1.00 44.34 O ATOM 53 CB SER A 3 7.651 -0.959 -3.950 1.00 2.02 C ATOM 54 OG SER A 3 6.743 0.107 -3.734 1.00 1.22 O ATOM 0 H SER A 3 6.114 -1.980 -2.291 1.00 34.30 H new ATOM 0 HA SER A 3 6.345 -2.185 -5.138 1.00 22.00 H new ATOM 0 HB2 SER A 3 8.300 -1.070 -3.081 1.00 2.02 H new ATOM 0 HB3 SER A 3 8.293 -0.727 -4.800 1.00 2.02 H new ATOM 0 HG SER A 3 7.243 0.934 -3.569 1.00 1.22 H new ATOM 60 N ILE A 4 7.511 -4.450 -5.086 1.00 3.35 N ATOM 61 CA ILE A 4 8.372 -5.606 -5.302 1.00 32.23 C ATOM 62 C ILE A 4 8.615 -5.840 -6.789 1.00 33.42 C ATOM 63 O ILE A 4 7.803 -6.466 -7.472 1.00 13.24 O ATOM 64 CB ILE A 4 7.767 -6.881 -4.685 1.00 32.21 C ATOM 65 CG1 ILE A 4 6.374 -7.142 -5.263 1.00 23.34 C ATOM 66 CG2 ILE A 4 7.703 -6.758 -3.170 1.00 1.21 C ATOM 67 CD1 ILE A 4 5.397 -7.703 -4.253 1.00 53.44 C ATOM 0 H ILE A 4 6.600 -4.512 -5.540 1.00 3.35 H new ATOM 0 HA ILE A 4 9.321 -5.389 -4.811 1.00 32.23 H new ATOM 0 HB ILE A 4 8.408 -7.727 -4.934 1.00 32.21 H new ATOM 0 HG12 ILE A 4 5.975 -6.210 -5.664 1.00 23.34 H new ATOM 0 HG13 ILE A 4 6.460 -7.837 -6.098 1.00 23.34 H new ATOM 0 HG21 ILE A 4 7.273 -7.667 -2.749 1.00 1.21 H new ATOM 0 HG22 ILE A 4 8.708 -6.615 -2.774 1.00 1.21 H new ATOM 0 HG23 ILE A 4 7.082 -5.904 -2.900 1.00 1.21 H new ATOM 0 HD11 ILE A 4 4.431 -7.863 -4.732 1.00 53.44 H new ATOM 0 HD12 ILE A 4 5.774 -8.651 -3.870 1.00 53.44 H new ATOM 0 HD13 ILE A 4 5.281 -6.999 -3.429 1.00 53.44 H new ATOM 79 N THR A 5 9.740 -5.335 -7.286 1.00 34.40 N ATOM 80 CA THR A 5 10.091 -5.490 -8.692 1.00 12.30 C ATOM 81 C THR A 5 10.720 -6.853 -8.955 1.00 41.01 C ATOM 82 O THR A 5 10.376 -7.531 -9.924 1.00 20.22 O ATOM 83 CB THR A 5 11.066 -4.389 -9.151 1.00 61.54 C ATOM 84 OG1 THR A 5 11.375 -4.557 -10.539 1.00 62.34 O ATOM 85 CG2 THR A 5 12.348 -4.426 -8.333 1.00 71.40 C ATOM 0 H THR A 5 10.423 -4.815 -6.735 1.00 34.40 H new ATOM 0 HA THR A 5 9.165 -5.406 -9.261 1.00 12.30 H new ATOM 0 HB THR A 5 10.585 -3.422 -9.000 1.00 61.54 H new ATOM 0 HG1 THR A 5 11.994 -3.853 -10.824 1.00 62.34 H new ATOM 0 HG21 THR A 5 13.021 -3.640 -8.675 1.00 71.40 H new ATOM 0 HG22 THR A 5 12.113 -4.269 -7.280 1.00 71.40 H new ATOM 0 HG23 THR A 5 12.831 -5.396 -8.457 1.00 71.40 H new ATOM 93 N THR A 6 11.644 -7.251 -8.086 1.00 44.32 N ATOM 94 CA THR A 6 12.322 -8.533 -8.225 1.00 62.41 C ATOM 95 C THR A 6 12.134 -9.392 -6.980 1.00 24.23 C ATOM 96 O THR A 6 11.964 -10.608 -7.073 1.00 23.20 O ATOM 97 CB THR A 6 13.829 -8.347 -8.484 1.00 23.31 C ATOM 98 OG1 THR A 6 14.072 -8.211 -9.889 1.00 11.35 O ATOM 99 CG2 THR A 6 14.621 -9.526 -7.940 1.00 25.44 C ATOM 0 H THR A 6 11.940 -6.703 -7.278 1.00 44.32 H new ATOM 0 HA THR A 6 11.873 -9.036 -9.082 1.00 62.41 H new ATOM 0 HB THR A 6 14.154 -7.442 -7.970 1.00 23.31 H new ATOM 0 HG1 THR A 6 15.032 -8.091 -10.045 1.00 11.35 H new ATOM 0 HG21 THR A 6 15.682 -9.372 -8.135 1.00 25.44 H new ATOM 0 HG22 THR A 6 14.457 -9.609 -6.866 1.00 25.44 H new ATOM 0 HG23 THR A 6 14.292 -10.443 -8.429 1.00 25.44 H new ATOM 107 N ILE A 7 12.165 -8.753 -5.816 1.00 5.35 N ATOM 108 CA ILE A 7 11.997 -9.459 -4.552 1.00 34.03 C ATOM 109 C ILE A 7 10.692 -10.248 -4.533 1.00 53.10 C ATOM 110 O ILE A 7 10.517 -11.161 -3.726 1.00 25.52 O ATOM 111 CB ILE A 7 12.013 -8.487 -3.357 1.00 70.21 C ATOM 112 CG1 ILE A 7 12.696 -9.137 -2.152 1.00 34.50 C ATOM 113 CG2 ILE A 7 10.597 -8.059 -3.003 1.00 74.01 C ATOM 114 CD1 ILE A 7 13.167 -8.142 -1.115 1.00 35.44 C ATOM 0 H ILE A 7 12.305 -7.747 -5.722 1.00 5.35 H new ATOM 0 HA ILE A 7 12.837 -10.147 -4.461 1.00 34.03 H new ATOM 0 HB ILE A 7 12.580 -7.599 -3.637 1.00 70.21 H new ATOM 0 HG12 ILE A 7 12.002 -9.836 -1.685 1.00 34.50 H new ATOM 0 HG13 ILE A 7 13.550 -9.719 -2.499 1.00 34.50 H new ATOM 0 HG21 ILE A 7 10.625 -7.372 -2.157 1.00 74.01 H new ATOM 0 HG22 ILE A 7 10.143 -7.561 -3.859 1.00 74.01 H new ATOM 0 HG23 ILE A 7 10.007 -8.937 -2.739 1.00 74.01 H new ATOM 0 HD11 ILE A 7 13.641 -8.673 -0.290 1.00 35.44 H new ATOM 0 HD12 ILE A 7 13.886 -7.458 -1.567 1.00 35.44 H new ATOM 0 HD13 ILE A 7 12.314 -7.576 -0.740 1.00 35.44 H new ATOM 126 N HIS A 8 9.777 -9.890 -5.429 1.00 64.32 N ATOM 127 CA HIS A 8 8.488 -10.567 -5.518 1.00 1.33 C ATOM 128 C HIS A 8 8.672 -12.080 -5.588 1.00 40.42 C ATOM 129 O HIS A 8 7.774 -12.841 -5.231 1.00 51.22 O ATOM 130 CB HIS A 8 7.715 -10.078 -6.743 1.00 12.44 C ATOM 131 CG HIS A 8 6.239 -10.315 -6.653 1.00 72.33 C ATOM 132 ND1 HIS A 8 5.342 -9.838 -7.586 1.00 31.41 N ATOM 133 CD2 HIS A 8 5.504 -10.986 -5.735 1.00 50.24 C ATOM 134 CE1 HIS A 8 4.119 -10.204 -7.244 1.00 41.34 C ATOM 135 NE2 HIS A 8 4.190 -10.902 -6.125 1.00 50.43 N ATOM 0 H HIS A 8 9.904 -9.135 -6.103 1.00 64.32 H new ATOM 0 HA HIS A 8 7.918 -10.330 -4.620 1.00 1.33 H new ATOM 0 HB2 HIS A 8 7.896 -9.011 -6.875 1.00 12.44 H new ATOM 0 HB3 HIS A 8 8.102 -10.579 -7.630 1.00 12.44 H new ATOM 0 HD2 HIS A 8 5.881 -11.493 -4.859 1.00 50.24 H new ATOM 0 HE1 HIS A 8 3.215 -9.972 -7.787 1.00 41.34 H new ATOM 0 HE2 HIS A 8 3.398 -11.312 -5.631 1.00 50.43 H new ATOM 143 N ASN A 9 9.842 -12.508 -6.052 1.00 13.22 N ATOM 144 CA ASN A 9 10.143 -13.930 -6.170 1.00 54.14 C ATOM 145 C ASN A 9 10.377 -14.553 -4.798 1.00 10.35 C ATOM 146 O ASN A 9 9.934 -15.670 -4.526 1.00 41.34 O ATOM 147 CB ASN A 9 11.373 -14.140 -7.055 1.00 3.01 C ATOM 148 CG ASN A 9 11.029 -14.152 -8.532 1.00 14.23 C ATOM 149 OD1 ASN A 9 10.931 -13.101 -9.166 1.00 72.21 O ATOM 150 ND2 ASN A 9 10.842 -15.344 -9.086 1.00 65.01 N ATOM 0 H ASN A 9 10.596 -11.891 -6.352 1.00 13.22 H new ATOM 0 HA ASN A 9 9.285 -14.420 -6.629 1.00 54.14 H new ATOM 0 HB2 ASN A 9 12.097 -13.349 -6.860 1.00 3.01 H new ATOM 0 HB3 ASN A 9 11.852 -15.082 -6.789 1.00 3.01 H new ATOM 0 HD21 ASN A 9 10.607 -15.415 -10.076 1.00 65.01 H new ATOM 0 HD22 ASN A 9 10.934 -16.189 -8.522 1.00 65.01 H new ATOM 157 N LEU A 10 11.075 -13.823 -3.935 1.00 22.15 N ATOM 158 CA LEU A 10 11.368 -14.303 -2.588 1.00 44.24 C ATOM 159 C LEU A 10 10.203 -14.024 -1.645 1.00 12.20 C ATOM 160 O LEU A 10 10.237 -14.396 -0.472 1.00 1.12 O ATOM 161 CB LEU A 10 12.640 -13.641 -2.056 1.00 4.04 C ATOM 162 CG LEU A 10 13.008 -13.963 -0.607 1.00 2.13 C ATOM 163 CD1 LEU A 10 12.992 -15.466 -0.373 1.00 44.52 C ATOM 164 CD2 LEU A 10 14.371 -13.382 -0.261 1.00 4.22 C ATOM 0 H LEU A 10 11.449 -12.897 -4.143 1.00 22.15 H new ATOM 0 HA LEU A 10 11.520 -15.381 -2.638 1.00 44.24 H new ATOM 0 HB2 LEU A 10 13.473 -13.934 -2.695 1.00 4.04 H new ATOM 0 HB3 LEU A 10 12.530 -12.561 -2.151 1.00 4.04 H new ATOM 0 HG LEU A 10 12.264 -13.507 0.046 1.00 2.13 H new ATOM 0 HD11 LEU A 10 13.256 -15.676 0.663 1.00 44.52 H new ATOM 0 HD12 LEU A 10 11.995 -15.856 -0.579 1.00 44.52 H new ATOM 0 HD13 LEU A 10 13.713 -15.945 -1.035 1.00 44.52 H new ATOM 0 HD21 LEU A 10 14.616 -13.621 0.774 1.00 4.22 H new ATOM 0 HD22 LEU A 10 15.126 -13.809 -0.921 1.00 4.22 H new ATOM 0 HD23 LEU A 10 14.348 -12.300 -0.388 1.00 4.22 H new ATOM 176 N PHE A 11 9.171 -13.368 -2.166 1.00 32.24 N ATOM 177 CA PHE A 11 7.993 -13.040 -1.370 1.00 64.32 C ATOM 178 C PHE A 11 6.783 -13.846 -1.833 1.00 31.13 C ATOM 179 O PHE A 11 6.042 -14.396 -1.018 1.00 20.31 O ATOM 180 CB PHE A 11 7.690 -11.544 -1.463 1.00 54.52 C ATOM 181 CG PHE A 11 8.414 -10.720 -0.437 1.00 42.13 C ATOM 182 CD1 PHE A 11 9.773 -10.479 -0.557 1.00 64.03 C ATOM 183 CD2 PHE A 11 7.736 -10.186 0.647 1.00 62.22 C ATOM 184 CE1 PHE A 11 10.443 -9.722 0.386 1.00 74.21 C ATOM 185 CE2 PHE A 11 8.400 -9.428 1.593 1.00 61.21 C ATOM 186 CZ PHE A 11 9.755 -9.195 1.462 1.00 70.15 C ATOM 0 H PHE A 11 9.126 -13.053 -3.135 1.00 32.24 H new ATOM 0 HA PHE A 11 8.203 -13.297 -0.332 1.00 64.32 H new ATOM 0 HB2 PHE A 11 7.958 -11.188 -2.458 1.00 54.52 H new ATOM 0 HB3 PHE A 11 6.617 -11.391 -1.349 1.00 54.52 H new ATOM 0 HD1 PHE A 11 10.315 -10.887 -1.397 1.00 64.03 H new ATOM 0 HD2 PHE A 11 6.676 -10.364 0.754 1.00 62.22 H new ATOM 0 HE1 PHE A 11 11.503 -9.543 0.282 1.00 74.21 H new ATOM 0 HE2 PHE A 11 7.860 -9.018 2.434 1.00 61.21 H new ATOM 0 HZ PHE A 11 10.276 -8.602 2.199 1.00 70.15 H new ATOM 196 N ARG A 12 6.589 -13.910 -3.146 1.00 31.01 N ATOM 197 CA ARG A 12 5.468 -14.646 -3.718 1.00 20.43 C ATOM 198 C ARG A 12 5.311 -16.007 -3.045 1.00 4.13 C ATOM 199 O ARG A 12 4.207 -16.544 -2.954 1.00 41.24 O ATOM 200 CB ARG A 12 5.666 -14.830 -5.223 1.00 72.05 C ATOM 201 CG ARG A 12 6.875 -15.679 -5.580 1.00 4.41 C ATOM 202 CD ARG A 12 7.100 -15.724 -7.083 1.00 64.31 C ATOM 203 NE ARG A 12 5.867 -16.005 -7.813 1.00 20.31 N ATOM 204 CZ ARG A 12 5.325 -17.215 -7.902 1.00 42.21 C ATOM 205 NH1 ARG A 12 5.905 -18.250 -7.310 1.00 12.21 N ATOM 206 NH2 ARG A 12 4.201 -17.391 -8.584 1.00 52.23 N ATOM 0 H ARG A 12 7.194 -13.461 -3.834 1.00 31.01 H new ATOM 0 HA ARG A 12 4.560 -14.067 -3.546 1.00 20.43 H new ATOM 0 HB2 ARG A 12 4.772 -15.290 -5.645 1.00 72.05 H new ATOM 0 HB3 ARG A 12 5.770 -13.850 -5.689 1.00 72.05 H new ATOM 0 HG2 ARG A 12 7.761 -15.276 -5.090 1.00 4.41 H new ATOM 0 HG3 ARG A 12 6.734 -16.691 -5.202 1.00 4.41 H new ATOM 0 HD2 ARG A 12 7.510 -14.771 -7.417 1.00 64.31 H new ATOM 0 HD3 ARG A 12 7.841 -16.488 -7.316 1.00 64.31 H new ATOM 0 HE ARG A 12 5.396 -15.230 -8.280 1.00 20.31 H new ATOM 0 HH11 ARG A 12 6.769 -18.118 -6.785 1.00 12.21 H new ATOM 0 HH12 ARG A 12 5.487 -19.178 -7.380 1.00 12.21 H new ATOM 0 HH21 ARG A 12 3.752 -16.597 -9.041 1.00 52.23 H new ATOM 0 HH22 ARG A 12 3.786 -18.320 -8.652 1.00 52.23 H new ATOM 220 N LYS A 13 6.424 -16.560 -2.574 1.00 41.11 N ATOM 221 CA LYS A 13 6.412 -17.857 -1.909 1.00 21.24 C ATOM 222 C LYS A 13 6.524 -17.694 -0.396 1.00 40.21 C ATOM 223 O LYS A 13 5.854 -18.392 0.365 1.00 33.43 O ATOM 224 CB LYS A 13 7.559 -18.729 -2.424 1.00 44.34 C ATOM 225 CG LYS A 13 7.238 -20.213 -2.436 1.00 30.23 C ATOM 226 CD LYS A 13 8.501 -21.057 -2.392 1.00 34.42 C ATOM 227 CE LYS A 13 8.420 -22.232 -3.355 1.00 15.11 C ATOM 228 NZ LYS A 13 9.150 -21.960 -4.624 1.00 20.12 N ATOM 0 H LYS A 13 7.346 -16.129 -2.641 1.00 41.11 H new ATOM 0 HA LYS A 13 5.464 -18.344 -2.136 1.00 21.24 H new ATOM 0 HB2 LYS A 13 7.818 -18.414 -3.435 1.00 44.34 H new ATOM 0 HB3 LYS A 13 8.439 -18.561 -1.803 1.00 44.34 H new ATOM 0 HG2 LYS A 13 6.607 -20.457 -1.582 1.00 30.23 H new ATOM 0 HG3 LYS A 13 6.668 -20.456 -3.333 1.00 30.23 H new ATOM 0 HD2 LYS A 13 9.362 -20.438 -2.643 1.00 34.42 H new ATOM 0 HD3 LYS A 13 8.658 -21.426 -1.378 1.00 34.42 H new ATOM 0 HE2 LYS A 13 8.836 -23.120 -2.880 1.00 15.11 H new ATOM 0 HE3 LYS A 13 7.375 -22.449 -3.576 1.00 15.11 H new ATOM 0 HZ1 LYS A 13 9.071 -22.784 -5.253 1.00 20.12 H new ATOM 0 HZ2 LYS A 13 8.737 -21.127 -5.091 1.00 20.12 H new ATOM 0 HZ3 LYS A 13 10.153 -21.778 -4.416 1.00 20.12 H new ATOM 242 N LEU A 14 7.373 -16.767 0.033 1.00 44.12 N ATOM 243 CA LEU A 14 7.572 -16.511 1.455 1.00 12.52 C ATOM 244 C LEU A 14 6.299 -15.962 2.092 1.00 21.24 C ATOM 245 O LEU A 14 5.830 -16.474 3.110 1.00 43.02 O ATOM 246 CB LEU A 14 8.724 -15.525 1.660 1.00 33.11 C ATOM 247 CG LEU A 14 8.934 -15.027 3.090 1.00 2.52 C ATOM 248 CD1 LEU A 14 8.016 -13.851 3.386 1.00 4.50 C ATOM 249 CD2 LEU A 14 8.700 -16.152 4.087 1.00 22.12 C ATOM 0 H LEU A 14 7.935 -16.180 -0.584 1.00 44.12 H new ATOM 0 HA LEU A 14 7.821 -17.456 1.938 1.00 12.52 H new ATOM 0 HB2 LEU A 14 9.646 -15.999 1.322 1.00 33.11 H new ATOM 0 HB3 LEU A 14 8.555 -14.661 1.017 1.00 33.11 H new ATOM 0 HG LEU A 14 9.966 -14.690 3.189 1.00 2.52 H new ATOM 0 HD11 LEU A 14 8.180 -13.510 4.408 1.00 4.50 H new ATOM 0 HD12 LEU A 14 8.232 -13.038 2.693 1.00 4.50 H new ATOM 0 HD13 LEU A 14 6.978 -14.161 3.269 1.00 4.50 H new ATOM 0 HD21 LEU A 14 8.854 -15.779 5.099 1.00 22.12 H new ATOM 0 HD22 LEU A 14 7.679 -16.520 3.987 1.00 22.12 H new ATOM 0 HD23 LEU A 14 9.399 -16.964 3.890 1.00 22.12 H new ATOM 261 N THR A 15 5.742 -14.918 1.486 1.00 31.41 N ATOM 262 CA THR A 15 4.523 -14.301 1.993 1.00 31.20 C ATOM 263 C THR A 15 3.317 -14.686 1.144 1.00 62.44 C ATOM 264 O THR A 15 2.331 -13.952 1.078 1.00 42.44 O ATOM 265 CB THR A 15 4.643 -12.766 2.027 1.00 11.13 C ATOM 266 OG1 THR A 15 3.461 -12.195 2.599 1.00 12.31 O ATOM 267 CG2 THR A 15 4.856 -12.208 0.628 1.00 31.40 C ATOM 0 H THR A 15 6.116 -14.482 0.643 1.00 31.41 H new ATOM 0 HA THR A 15 4.381 -14.670 3.009 1.00 31.20 H new ATOM 0 HB THR A 15 5.506 -12.505 2.640 1.00 11.13 H new ATOM 0 HG1 THR A 15 2.674 -12.516 2.112 1.00 12.31 H new ATOM 0 HG21 THR A 15 4.938 -11.122 0.678 1.00 31.40 H new ATOM 0 HG22 THR A 15 5.772 -12.622 0.207 1.00 31.40 H new ATOM 0 HG23 THR A 15 4.011 -12.479 -0.005 1.00 31.40 H new ATOM 275 N HIS A 16 3.402 -15.844 0.495 1.00 53.53 N ATOM 276 CA HIS A 16 2.316 -16.327 -0.350 1.00 73.24 C ATOM 277 C HIS A 16 0.984 -16.276 0.393 1.00 25.34 C ATOM 278 O HIS A 16 -0.076 -16.151 -0.220 1.00 3.13 O ATOM 279 CB HIS A 16 2.600 -17.756 -0.814 1.00 73.12 C ATOM 280 CG HIS A 16 1.924 -18.113 -2.103 1.00 25.15 C ATOM 281 ND1 HIS A 16 0.871 -17.393 -2.625 1.00 33.14 N ATOM 282 CD2 HIS A 16 2.160 -19.120 -2.976 1.00 34.00 C ATOM 283 CE1 HIS A 16 0.486 -17.943 -3.763 1.00 13.35 C ATOM 284 NE2 HIS A 16 1.252 -18.992 -3.999 1.00 21.23 N ATOM 0 H HIS A 16 4.211 -16.464 0.538 1.00 53.53 H new ATOM 0 HA HIS A 16 2.250 -15.676 -1.222 1.00 73.24 H new ATOM 0 HB2 HIS A 16 3.676 -17.884 -0.930 1.00 73.12 H new ATOM 0 HB3 HIS A 16 2.278 -18.452 -0.039 1.00 73.12 H new ATOM 0 HD1 HIS A 16 0.454 -16.565 -2.199 1.00 33.14 H new ATOM 0 HD2 HIS A 16 2.920 -19.882 -2.885 1.00 34.00 H new ATOM 0 HE1 HIS A 16 -0.319 -17.594 -4.393 1.00 13.35 H new ATOM 292 N ARG A 17 1.048 -16.375 1.717 1.00 33.22 N ATOM 293 CA ARG A 17 -0.153 -16.342 2.544 1.00 63.50 C ATOM 294 C ARG A 17 -0.899 -15.023 2.367 1.00 22.22 C ATOM 295 O ARG A 17 -2.120 -14.964 2.513 1.00 34.02 O ATOM 296 CB ARG A 17 0.211 -16.542 4.017 1.00 51.35 C ATOM 297 CG ARG A 17 0.905 -17.864 4.299 1.00 74.30 C ATOM 298 CD ARG A 17 2.263 -17.653 4.949 1.00 31.22 C ATOM 299 NE ARG A 17 2.616 -18.750 5.847 1.00 45.23 N ATOM 300 CZ ARG A 17 3.535 -18.651 6.802 1.00 73.05 C ATOM 301 NH1 ARG A 17 4.188 -17.512 6.982 1.00 1.42 N ATOM 302 NH2 ARG A 17 3.801 -19.693 7.578 1.00 34.43 N ATOM 0 H ARG A 17 1.918 -16.479 2.240 1.00 33.22 H new ATOM 0 HA ARG A 17 -0.806 -17.154 2.225 1.00 63.50 H new ATOM 0 HB2 ARG A 17 0.859 -15.726 4.336 1.00 51.35 H new ATOM 0 HB3 ARG A 17 -0.696 -16.482 4.618 1.00 51.35 H new ATOM 0 HG2 ARG A 17 0.279 -18.473 4.951 1.00 74.30 H new ATOM 0 HG3 ARG A 17 1.028 -18.417 3.368 1.00 74.30 H new ATOM 0 HD2 ARG A 17 3.025 -17.559 4.175 1.00 31.22 H new ATOM 0 HD3 ARG A 17 2.257 -16.716 5.506 1.00 31.22 H new ATOM 0 HE ARG A 17 2.131 -19.640 5.735 1.00 45.23 H new ATOM 0 HH11 ARG A 17 3.986 -16.709 6.387 1.00 1.42 H new ATOM 0 HH12 ARG A 17 4.893 -17.439 7.716 1.00 1.42 H new ATOM 0 HH21 ARG A 17 3.300 -20.571 7.442 1.00 34.43 H new ATOM 0 HH22 ARG A 17 4.506 -19.616 8.311 1.00 34.43 H new ATOM 316 N LEU A 18 -0.156 -13.967 2.053 1.00 74.42 N ATOM 317 CA LEU A 18 -0.747 -12.648 1.856 1.00 10.04 C ATOM 318 C LEU A 18 -0.901 -12.336 0.371 1.00 5.33 C ATOM 319 O LEU A 18 -1.859 -11.682 -0.040 1.00 41.44 O ATOM 320 CB LEU A 18 0.114 -11.577 2.528 1.00 1.12 C ATOM 321 CG LEU A 18 0.726 -11.957 3.877 1.00 44.51 C ATOM 322 CD1 LEU A 18 1.325 -10.734 4.554 1.00 3.23 C ATOM 323 CD2 LEU A 18 -0.318 -12.607 4.773 1.00 40.24 C ATOM 0 H LEU A 18 0.856 -13.999 1.929 1.00 74.42 H new ATOM 0 HA LEU A 18 -1.737 -12.649 2.312 1.00 10.04 H new ATOM 0 HB2 LEU A 18 0.922 -11.309 1.847 1.00 1.12 H new ATOM 0 HB3 LEU A 18 -0.495 -10.684 2.667 1.00 1.12 H new ATOM 0 HG LEU A 18 1.524 -12.678 3.702 1.00 44.51 H new ATOM 0 HD11 LEU A 18 1.756 -11.023 5.513 1.00 3.23 H new ATOM 0 HD12 LEU A 18 2.104 -10.311 3.919 1.00 3.23 H new ATOM 0 HD13 LEU A 18 0.545 -9.990 4.716 1.00 3.23 H new ATOM 0 HD21 LEU A 18 0.136 -12.871 5.728 1.00 40.24 H new ATOM 0 HD22 LEU A 18 -1.138 -11.909 4.941 1.00 40.24 H new ATOM 0 HD23 LEU A 18 -0.700 -13.507 4.292 1.00 40.24 H new ATOM 335 N PHE A 19 0.049 -12.809 -0.429 1.00 32.42 N ATOM 336 CA PHE A 19 0.019 -12.582 -1.869 1.00 13.11 C ATOM 337 C PHE A 19 -0.621 -13.763 -2.593 1.00 15.22 C ATOM 338 O PHE A 19 -0.345 -14.009 -3.767 1.00 52.41 O ATOM 339 CB PHE A 19 1.435 -12.351 -2.400 1.00 0.22 C ATOM 340 CG PHE A 19 1.663 -10.957 -2.912 1.00 24.33 C ATOM 341 CD1 PHE A 19 1.360 -10.628 -4.223 1.00 71.40 C ATOM 342 CD2 PHE A 19 2.181 -9.976 -2.081 1.00 71.24 C ATOM 343 CE1 PHE A 19 1.570 -9.347 -4.697 1.00 31.14 C ATOM 344 CE2 PHE A 19 2.393 -8.693 -2.549 1.00 54.03 C ATOM 345 CZ PHE A 19 2.086 -8.378 -3.858 1.00 53.15 C ATOM 0 H PHE A 19 0.849 -13.352 -0.104 1.00 32.42 H new ATOM 0 HA PHE A 19 -0.582 -11.693 -2.059 1.00 13.11 H new ATOM 0 HB2 PHE A 19 2.151 -12.559 -1.605 1.00 0.22 H new ATOM 0 HB3 PHE A 19 1.634 -13.061 -3.202 1.00 0.22 H new ATOM 0 HD1 PHE A 19 0.955 -11.381 -4.882 1.00 71.40 H new ATOM 0 HD2 PHE A 19 2.422 -10.217 -1.056 1.00 71.24 H new ATOM 0 HE1 PHE A 19 1.331 -9.104 -5.722 1.00 31.14 H new ATOM 0 HE2 PHE A 19 2.798 -7.938 -1.892 1.00 54.03 H new ATOM 0 HZ PHE A 19 2.249 -7.376 -4.225 1.00 53.15 H new ATOM 355 N ARG A 20 -1.478 -14.491 -1.883 1.00 43.51 N ATOM 356 CA ARG A 20 -2.156 -15.647 -2.456 1.00 51.44 C ATOM 357 C ARG A 20 -2.949 -15.251 -3.699 1.00 1.04 C ATOM 358 O ARG A 20 -3.191 -16.075 -4.581 1.00 44.42 O ATOM 359 CB ARG A 20 -3.089 -16.281 -1.423 1.00 73.14 C ATOM 360 CG ARG A 20 -4.139 -15.324 -0.882 1.00 25.25 C ATOM 361 CD ARG A 20 -5.510 -15.609 -1.473 1.00 14.14 C ATOM 362 NE ARG A 20 -6.588 -15.199 -0.576 1.00 72.14 N ATOM 363 CZ ARG A 20 -6.946 -15.884 0.504 1.00 4.34 C ATOM 364 NH1 ARG A 20 -6.314 -17.005 0.822 1.00 62.32 N ATOM 365 NH2 ARG A 20 -7.937 -15.446 1.271 1.00 63.33 N ATOM 0 H ARG A 20 -1.719 -14.300 -0.910 1.00 43.51 H new ATOM 0 HA ARG A 20 -1.398 -16.375 -2.746 1.00 51.44 H new ATOM 0 HB2 ARG A 20 -3.589 -17.138 -1.875 1.00 73.14 H new ATOM 0 HB3 ARG A 20 -2.494 -16.661 -0.593 1.00 73.14 H new ATOM 0 HG2 ARG A 20 -4.185 -15.409 0.204 1.00 25.25 H new ATOM 0 HG3 ARG A 20 -3.850 -14.298 -1.110 1.00 25.25 H new ATOM 0 HD2 ARG A 20 -5.611 -15.086 -2.424 1.00 14.14 H new ATOM 0 HD3 ARG A 20 -5.599 -16.675 -1.684 1.00 14.14 H new ATOM 0 HE ARG A 20 -7.093 -14.339 -0.791 1.00 72.14 H new ATOM 0 HH11 ARG A 20 -5.550 -17.344 0.237 1.00 62.32 H new ATOM 0 HH12 ARG A 20 -6.591 -17.529 1.652 1.00 62.32 H new ATOM 0 HH21 ARG A 20 -8.424 -14.583 1.031 1.00 63.33 H new ATOM 0 HH22 ARG A 20 -8.211 -15.973 2.100 1.00 63.33 H new ATOM 379 N ARG A 21 -3.351 -13.986 -3.760 1.00 12.25 N ATOM 380 CA ARG A 21 -4.118 -13.482 -4.892 1.00 50.53 C ATOM 381 C ARG A 21 -3.194 -13.077 -6.038 1.00 32.45 C ATOM 382 O ARG A 21 -2.534 -12.040 -5.979 1.00 21.03 O ATOM 383 CB ARG A 21 -4.972 -12.286 -4.466 1.00 31.13 C ATOM 384 CG ARG A 21 -6.465 -12.571 -4.472 1.00 30.12 C ATOM 385 CD ARG A 21 -7.185 -11.792 -3.383 1.00 15.41 C ATOM 386 NE ARG A 21 -7.663 -10.497 -3.861 1.00 51.04 N ATOM 387 CZ ARG A 21 -8.569 -9.766 -3.222 1.00 3.44 C ATOM 388 NH1 ARG A 21 -9.092 -10.199 -2.083 1.00 24.10 N ATOM 389 NH2 ARG A 21 -8.953 -8.597 -3.720 1.00 64.54 N ATOM 0 H ARG A 21 -3.158 -13.291 -3.038 1.00 12.25 H new ATOM 0 HA ARG A 21 -4.772 -14.282 -5.239 1.00 50.53 H new ATOM 0 HB2 ARG A 21 -4.674 -11.976 -3.464 1.00 31.13 H new ATOM 0 HB3 ARG A 21 -4.768 -11.449 -5.133 1.00 31.13 H new ATOM 0 HG2 ARG A 21 -6.882 -12.310 -5.444 1.00 30.12 H new ATOM 0 HG3 ARG A 21 -6.633 -13.638 -4.329 1.00 30.12 H new ATOM 0 HD2 ARG A 21 -8.029 -12.377 -3.016 1.00 15.41 H new ATOM 0 HD3 ARG A 21 -6.511 -11.641 -2.540 1.00 15.41 H new ATOM 0 HE ARG A 21 -7.280 -10.134 -4.734 1.00 51.04 H new ATOM 0 HH11 ARG A 21 -8.799 -11.096 -1.695 1.00 24.10 H new ATOM 0 HH12 ARG A 21 -9.788 -9.635 -1.594 1.00 24.10 H new ATOM 0 HH21 ARG A 21 -8.552 -8.259 -4.595 1.00 64.54 H new ATOM 0 HH22 ARG A 21 -9.649 -8.037 -3.228 1.00 64.54 H new TER 403 ARG A 21