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= -0.319 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-4.9!) USER MOD Single : A 9 ASN : amide:sc= -0.259 X(o=-0.26,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -56:sc= 0.173 USER MOD Single : A 16 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.738 0.126 -0.410 1.00 65.41 N ATOM 2 CA ARG A 1 1.871 -0.594 -1.671 1.00 31.31 C ATOM 3 C ARG A 1 3.163 -1.406 -1.700 1.00 75.23 C ATOM 4 O ARG A 1 4.259 -0.847 -1.708 1.00 11.42 O ATOM 5 CB ARG A 1 1.844 0.384 -2.847 1.00 2.24 C ATOM 6 CG ARG A 1 0.449 0.873 -3.201 1.00 22.40 C ATOM 7 CD ARG A 1 0.489 1.921 -4.301 1.00 51.34 C ATOM 8 NE ARG A 1 1.092 1.405 -5.528 1.00 13.54 N ATOM 9 CZ ARG A 1 1.444 2.173 -6.553 1.00 4.34 C ATOM 10 NH1 ARG A 1 1.256 3.485 -6.499 1.00 32.44 N ATOM 11 NH2 ARG A 1 1.987 1.630 -7.634 1.00 65.34 N ATOM 0 H1 ARG A 1 0.852 0.671 -0.413 1.00 65.41 H new ATOM 0 H2 ARG A 1 1.724 -0.553 0.378 1.00 65.41 H new ATOM 0 H3 ARG A 1 2.543 0.774 -0.294 1.00 65.41 H new ATOM 0 HA ARG A 1 1.029 -1.280 -1.759 1.00 31.31 H new ATOM 0 HB2 ARG A 1 2.471 1.243 -2.609 1.00 2.24 H new ATOM 0 HB3 ARG A 1 2.283 -0.099 -3.720 1.00 2.24 H new ATOM 0 HG2 ARG A 1 -0.163 0.030 -3.522 1.00 22.40 H new ATOM 0 HG3 ARG A 1 -0.027 1.292 -2.314 1.00 22.40 H new ATOM 0 HD2 ARG A 1 -0.524 2.264 -4.512 1.00 51.34 H new ATOM 0 HD3 ARG A 1 1.054 2.787 -3.956 1.00 51.34 H new ATOM 0 HE ARG A 1 1.251 0.400 -5.601 1.00 13.54 H new ATOM 0 HH11 ARG A 1 0.840 3.907 -5.669 1.00 32.44 H new ATOM 0 HH12 ARG A 1 1.527 4.072 -7.288 1.00 32.44 H new ATOM 0 HH21 ARG A 1 2.135 0.622 -7.679 1.00 65.34 H new ATOM 0 HH22 ARG A 1 2.257 2.221 -8.421 1.00 65.34 H new ATOM 25 N TRP A 2 3.024 -2.727 -1.716 1.00 43.12 N ATOM 26 CA TRP A 2 4.180 -3.616 -1.744 1.00 44.10 C ATOM 27 C TRP A 2 5.001 -3.403 -3.011 1.00 53.54 C ATOM 28 O TRP A 2 4.649 -3.900 -4.081 1.00 35.02 O ATOM 29 CB TRP A 2 3.730 -5.075 -1.653 1.00 10.22 C ATOM 30 CG TRP A 2 4.505 -5.874 -0.649 1.00 13.11 C ATOM 31 CD1 TRP A 2 5.862 -5.915 -0.505 1.00 42.24 C ATOM 32 CD2 TRP A 2 3.967 -6.748 0.349 1.00 21.14 C ATOM 33 NE1 TRP A 2 6.201 -6.762 0.522 1.00 11.11 N ATOM 34 CE2 TRP A 2 5.056 -7.285 1.063 1.00 5.12 C ATOM 35 CE3 TRP A 2 2.672 -7.128 0.711 1.00 30.03 C ATOM 36 CZ2 TRP A 2 4.888 -8.181 2.115 1.00 34.31 C ATOM 37 CZ3 TRP A 2 2.506 -8.018 1.755 1.00 1.03 C ATOM 38 CH2 TRP A 2 3.608 -8.536 2.448 1.00 65.01 C ATOM 0 H TRP A 2 2.123 -3.206 -1.710 1.00 43.12 H new ATOM 0 HA TRP A 2 4.807 -3.382 -0.884 1.00 44.10 H new ATOM 0 HB2 TRP A 2 2.672 -5.106 -1.393 1.00 10.22 H new ATOM 0 HB3 TRP A 2 3.831 -5.541 -2.633 1.00 10.22 H new ATOM 0 HD1 TRP A 2 6.566 -5.363 -1.110 1.00 42.24 H new ATOM 0 HE1 TRP A 2 7.151 -6.968 0.832 1.00 11.11 H new ATOM 0 HE3 TRP A 2 1.816 -6.733 0.184 1.00 30.03 H new ATOM 0 HZ2 TRP A 2 5.737 -8.582 2.649 1.00 34.31 H new ATOM 0 HZ3 TRP A 2 1.509 -8.320 2.042 1.00 1.03 H new ATOM 0 HH2 TRP A 2 3.445 -9.229 3.260 1.00 65.01 H new ATOM 49 N SER A 3 6.096 -2.660 -2.884 1.00 70.34 N ATOM 50 CA SER A 3 6.964 -2.378 -4.021 1.00 65.53 C ATOM 51 C SER A 3 8.087 -3.407 -4.115 1.00 62.24 C ATOM 52 O SER A 3 9.179 -3.200 -3.585 1.00 62.32 O ATOM 53 CB SER A 3 7.555 -0.972 -3.903 1.00 13.00 C ATOM 54 OG SER A 3 6.561 -0.031 -3.535 1.00 30.20 O ATOM 0 H SER A 3 6.403 -2.243 -2.005 1.00 70.34 H new ATOM 0 HA SER A 3 6.363 -2.437 -4.928 1.00 65.53 H new ATOM 0 HB2 SER A 3 8.354 -0.971 -3.161 1.00 13.00 H new ATOM 0 HB3 SER A 3 8.002 -0.681 -4.854 1.00 13.00 H new ATOM 0 HG SER A 3 6.964 0.860 -3.464 1.00 30.20 H new ATOM 60 N ILE A 4 7.810 -4.516 -4.794 1.00 0.34 N ATOM 61 CA ILE A 4 8.796 -5.576 -4.958 1.00 60.44 C ATOM 62 C ILE A 4 9.083 -5.836 -6.433 1.00 52.05 C ATOM 63 O ILE A 4 8.364 -6.585 -7.095 1.00 74.14 O ATOM 64 CB ILE A 4 8.328 -6.887 -4.300 1.00 30.54 C ATOM 65 CG1 ILE A 4 6.899 -7.220 -4.734 1.00 30.12 C ATOM 66 CG2 ILE A 4 8.415 -6.780 -2.785 1.00 5.44 C ATOM 67 CD1 ILE A 4 5.840 -6.622 -3.835 1.00 14.21 C ATOM 0 H ILE A 4 6.911 -4.703 -5.239 1.00 0.34 H new ATOM 0 HA ILE A 4 9.708 -5.237 -4.466 1.00 60.44 H new ATOM 0 HB ILE A 4 8.984 -7.694 -4.626 1.00 30.54 H new ATOM 0 HG12 ILE A 4 6.744 -6.862 -5.752 1.00 30.12 H new ATOM 0 HG13 ILE A 4 6.777 -8.303 -4.755 1.00 30.12 H new ATOM 0 HG21 ILE A 4 8.081 -7.715 -2.334 1.00 5.44 H new ATOM 0 HG22 ILE A 4 9.447 -6.585 -2.493 1.00 5.44 H new ATOM 0 HG23 ILE A 4 7.780 -5.964 -2.441 1.00 5.44 H new ATOM 0 HD11 ILE A 4 4.852 -6.899 -4.203 1.00 14.21 H new ATOM 0 HD12 ILE A 4 5.969 -6.999 -2.820 1.00 14.21 H new ATOM 0 HD13 ILE A 4 5.935 -5.536 -3.833 1.00 14.21 H new ATOM 79 N THR A 5 10.141 -5.213 -6.944 1.00 14.23 N ATOM 80 CA THR A 5 10.524 -5.376 -8.340 1.00 71.33 C ATOM 81 C THR A 5 10.727 -6.847 -8.686 1.00 3.00 C ATOM 82 O THR A 5 9.860 -7.480 -9.289 1.00 41.03 O ATOM 83 CB THR A 5 11.816 -4.601 -8.663 1.00 35.53 C ATOM 84 OG1 THR A 5 12.527 -5.254 -9.720 1.00 42.02 O ATOM 85 CG2 THR A 5 12.706 -4.498 -7.434 1.00 31.44 C ATOM 0 H THR A 5 10.748 -4.590 -6.411 1.00 14.23 H new ATOM 0 HA THR A 5 9.708 -4.973 -8.940 1.00 71.33 H new ATOM 0 HB THR A 5 11.541 -3.594 -8.978 1.00 35.53 H new ATOM 0 HG1 THR A 5 13.346 -4.755 -9.921 1.00 42.02 H new ATOM 0 HG21 THR A 5 13.612 -3.947 -7.686 1.00 31.44 H new ATOM 0 HG22 THR A 5 12.172 -3.975 -6.641 1.00 31.44 H new ATOM 0 HG23 THR A 5 12.973 -5.498 -7.093 1.00 31.44 H new ATOM 93 N THR A 6 11.879 -7.387 -8.300 1.00 30.34 N ATOM 94 CA THR A 6 12.196 -8.784 -8.569 1.00 45.11 C ATOM 95 C THR A 6 12.044 -9.635 -7.313 1.00 43.34 C ATOM 96 O THR A 6 11.647 -10.798 -7.385 1.00 61.01 O ATOM 97 CB THR A 6 13.630 -8.940 -9.110 1.00 42.24 C ATOM 98 OG1 THR A 6 13.629 -8.834 -10.538 1.00 71.14 O ATOM 99 CG2 THR A 6 14.222 -10.278 -8.696 1.00 64.44 C ATOM 0 H THR A 6 12.608 -6.878 -7.800 1.00 30.34 H new ATOM 0 HA THR A 6 11.490 -9.128 -9.325 1.00 45.11 H new ATOM 0 HB THR A 6 14.243 -8.144 -8.688 1.00 42.24 H new ATOM 0 HG1 THR A 6 14.544 -8.932 -10.874 1.00 71.14 H new ATOM 0 HG21 THR A 6 15.235 -10.365 -9.090 1.00 64.44 H new ATOM 0 HG22 THR A 6 14.249 -10.343 -7.608 1.00 64.44 H new ATOM 0 HG23 THR A 6 13.608 -11.086 -9.093 1.00 64.44 H new ATOM 107 N ILE A 7 12.362 -9.047 -6.165 1.00 33.44 N ATOM 108 CA ILE A 7 12.258 -9.752 -4.893 1.00 20.12 C ATOM 109 C ILE A 7 10.881 -10.385 -4.726 1.00 14.45 C ATOM 110 O ILE A 7 10.704 -11.316 -3.939 1.00 4.41 O ATOM 111 CB ILE A 7 12.526 -8.810 -3.704 1.00 31.41 C ATOM 112 CG1 ILE A 7 12.978 -9.612 -2.482 1.00 25.30 C ATOM 113 CG2 ILE A 7 11.281 -7.999 -3.380 1.00 55.31 C ATOM 114 CD1 ILE A 7 13.621 -8.764 -1.407 1.00 31.13 C ATOM 0 H ILE A 7 12.693 -8.085 -6.089 1.00 33.44 H new ATOM 0 HA ILE A 7 13.016 -10.535 -4.903 1.00 20.12 H new ATOM 0 HB ILE A 7 13.324 -8.120 -3.979 1.00 31.41 H new ATOM 0 HG12 ILE A 7 12.117 -10.130 -2.059 1.00 25.30 H new ATOM 0 HG13 ILE A 7 13.685 -10.378 -2.801 1.00 25.30 H new ATOM 0 HG21 ILE A 7 11.486 -7.338 -2.538 1.00 55.31 H new ATOM 0 HG22 ILE A 7 10.999 -7.403 -4.248 1.00 55.31 H new ATOM 0 HG23 ILE A 7 10.465 -8.673 -3.122 1.00 55.31 H new ATOM 0 HD11 ILE A 7 13.916 -9.398 -0.571 1.00 31.13 H new ATOM 0 HD12 ILE A 7 14.501 -8.267 -1.814 1.00 31.13 H new ATOM 0 HD13 ILE A 7 12.909 -8.015 -1.060 1.00 31.13 H new ATOM 126 N HIS A 8 9.906 -9.874 -5.472 1.00 23.01 N ATOM 127 CA HIS A 8 8.544 -10.391 -5.408 1.00 52.33 C ATOM 128 C HIS A 8 8.538 -11.916 -5.460 1.00 0.54 C ATOM 129 O HIS A 8 7.646 -12.561 -4.911 1.00 20.00 O ATOM 130 CB HIS A 8 7.708 -9.827 -6.558 1.00 11.02 C ATOM 131 CG HIS A 8 6.241 -10.099 -6.422 1.00 24.24 C ATOM 132 ND1 HIS A 8 5.326 -9.802 -7.409 1.00 11.42 N ATOM 133 CD2 HIS A 8 5.533 -10.647 -5.406 1.00 42.33 C ATOM 134 CE1 HIS A 8 4.118 -10.153 -7.006 1.00 13.40 C ATOM 135 NE2 HIS A 8 4.216 -10.668 -5.794 1.00 60.51 N ATOM 0 H HIS A 8 10.034 -9.103 -6.127 1.00 23.01 H new ATOM 0 HA HIS A 8 8.106 -10.076 -4.461 1.00 52.33 H new ATOM 0 HB2 HIS A 8 7.866 -8.750 -6.617 1.00 11.02 H new ATOM 0 HB3 HIS A 8 8.063 -10.253 -7.497 1.00 11.02 H new ATOM 0 HD2 HIS A 8 5.930 -11.001 -4.466 1.00 42.33 H new ATOM 0 HE1 HIS A 8 3.205 -10.038 -7.572 1.00 13.40 H new ATOM 0 HE2 HIS A 8 3.439 -11.024 -5.237 1.00 60.51 H new ATOM 143 N ASN A 9 9.539 -12.484 -6.123 1.00 64.31 N ATOM 144 CA ASN A 9 9.649 -13.933 -6.247 1.00 73.31 C ATOM 145 C ASN A 9 9.884 -14.580 -4.885 1.00 50.33 C ATOM 146 O ASN A 9 9.257 -15.584 -4.546 1.00 11.03 O ATOM 147 CB ASN A 9 10.787 -14.300 -7.202 1.00 12.03 C ATOM 148 CG ASN A 9 10.337 -14.341 -8.649 1.00 73.13 C ATOM 149 OD1 ASN A 9 10.526 -15.341 -9.342 1.00 22.23 O ATOM 150 ND2 ASN A 9 9.737 -13.251 -9.113 1.00 41.14 N ATOM 0 H ASN A 9 10.286 -11.963 -6.583 1.00 64.31 H new ATOM 0 HA ASN A 9 8.709 -14.310 -6.651 1.00 73.31 H new ATOM 0 HB2 ASN A 9 11.594 -13.576 -7.096 1.00 12.03 H new ATOM 0 HB3 ASN A 9 11.193 -15.272 -6.923 1.00 12.03 H new ATOM 0 HD21 ASN A 9 9.412 -13.220 -10.079 1.00 41.14 H new ATOM 0 HD22 ASN A 9 9.601 -12.445 -8.503 1.00 41.14 H new ATOM 157 N LEU A 10 10.791 -13.997 -4.109 1.00 71.00 N ATOM 158 CA LEU A 10 11.109 -14.515 -2.783 1.00 24.10 C ATOM 159 C LEU A 10 9.952 -14.286 -1.816 1.00 50.33 C ATOM 160 O LEU A 10 9.946 -14.811 -0.703 1.00 10.12 O ATOM 161 CB LEU A 10 12.378 -13.850 -2.245 1.00 74.11 C ATOM 162 CG LEU A 10 12.687 -14.092 -0.767 1.00 40.32 C ATOM 163 CD1 LEU A 10 12.744 -15.582 -0.471 1.00 30.25 C ATOM 164 CD2 LEU A 10 13.995 -13.418 -0.379 1.00 65.53 C ATOM 0 H LEU A 10 11.319 -13.166 -4.375 1.00 71.00 H new ATOM 0 HA LEU A 10 11.277 -15.588 -2.870 1.00 24.10 H new ATOM 0 HB2 LEU A 10 13.225 -14.199 -2.835 1.00 74.11 H new ATOM 0 HB3 LEU A 10 12.298 -12.775 -2.408 1.00 74.11 H new ATOM 0 HG LEU A 10 11.886 -13.655 -0.171 1.00 40.32 H new ATOM 0 HD11 LEU A 10 12.965 -15.735 0.585 1.00 30.25 H new ATOM 0 HD12 LEU A 10 11.783 -16.038 -0.710 1.00 30.25 H new ATOM 0 HD13 LEU A 10 13.525 -16.043 -1.075 1.00 30.25 H new ATOM 0 HD21 LEU A 10 14.199 -13.600 0.676 1.00 65.53 H new ATOM 0 HD22 LEU A 10 14.807 -13.825 -0.982 1.00 65.53 H new ATOM 0 HD23 LEU A 10 13.917 -12.345 -0.553 1.00 65.53 H new ATOM 176 N PHE A 11 8.972 -13.499 -2.250 1.00 64.42 N ATOM 177 CA PHE A 11 7.808 -13.201 -1.424 1.00 25.31 C ATOM 178 C PHE A 11 6.597 -14.010 -1.878 1.00 62.53 C ATOM 179 O PHE A 11 5.824 -14.505 -1.058 1.00 2.25 O ATOM 180 CB PHE A 11 7.487 -11.706 -1.479 1.00 20.44 C ATOM 181 CG PHE A 11 8.390 -10.867 -0.620 1.00 61.35 C ATOM 182 CD1 PHE A 11 8.183 -10.780 0.747 1.00 44.42 C ATOM 183 CD2 PHE A 11 9.446 -10.167 -1.181 1.00 12.41 C ATOM 184 CE1 PHE A 11 9.012 -10.008 1.538 1.00 4.55 C ATOM 185 CE2 PHE A 11 10.279 -9.393 -0.394 1.00 75.22 C ATOM 186 CZ PHE A 11 10.062 -9.314 0.968 1.00 71.55 C ATOM 0 H PHE A 11 8.961 -13.056 -3.169 1.00 64.42 H new ATOM 0 HA PHE A 11 8.042 -13.478 -0.396 1.00 25.31 H new ATOM 0 HB2 PHE A 11 7.561 -11.364 -2.511 1.00 20.44 H new ATOM 0 HB3 PHE A 11 6.454 -11.552 -1.165 1.00 20.44 H new ATOM 0 HD1 PHE A 11 7.365 -11.321 1.199 1.00 44.42 H new ATOM 0 HD2 PHE A 11 9.621 -10.227 -2.245 1.00 12.41 H new ATOM 0 HE1 PHE A 11 8.839 -9.947 2.602 1.00 4.55 H new ATOM 0 HE2 PHE A 11 11.098 -8.851 -0.843 1.00 75.22 H new ATOM 0 HZ PHE A 11 10.711 -8.711 1.586 1.00 71.55 H new ATOM 196 N ARG A 12 6.439 -14.140 -3.191 1.00 72.44 N ATOM 197 CA ARG A 12 5.321 -14.887 -3.756 1.00 23.40 C ATOM 198 C ARG A 12 5.169 -16.240 -3.067 1.00 75.41 C ATOM 199 O ARG A 12 4.075 -16.804 -3.017 1.00 61.12 O ATOM 200 CB ARG A 12 5.522 -15.088 -5.259 1.00 71.22 C ATOM 201 CG ARG A 12 6.348 -16.316 -5.605 1.00 21.43 C ATOM 202 CD ARG A 12 6.931 -16.219 -7.006 1.00 25.34 C ATOM 203 NE ARG A 12 6.084 -16.874 -7.998 1.00 54.02 N ATOM 204 CZ ARG A 12 5.898 -18.188 -8.054 1.00 63.24 C ATOM 205 NH1 ARG A 12 6.498 -18.984 -7.179 1.00 52.52 N ATOM 206 NH2 ARG A 12 5.111 -18.709 -8.987 1.00 65.22 N ATOM 0 H ARG A 12 7.071 -13.738 -3.884 1.00 72.44 H new ATOM 0 HA ARG A 12 4.411 -14.310 -3.592 1.00 23.40 H new ATOM 0 HB2 ARG A 12 4.547 -15.169 -5.740 1.00 71.22 H new ATOM 0 HB3 ARG A 12 6.009 -14.205 -5.673 1.00 71.22 H new ATOM 0 HG2 ARG A 12 7.155 -16.429 -4.881 1.00 21.43 H new ATOM 0 HG3 ARG A 12 5.725 -17.208 -5.530 1.00 21.43 H new ATOM 0 HD2 ARG A 12 7.058 -15.170 -7.274 1.00 25.34 H new ATOM 0 HD3 ARG A 12 7.922 -16.673 -7.019 1.00 25.34 H new ATOM 0 HE ARG A 12 5.609 -16.290 -8.686 1.00 54.02 H new ATOM 0 HH11 ARG A 12 7.104 -18.587 -6.461 1.00 52.52 H new ATOM 0 HH12 ARG A 12 6.353 -19.993 -7.224 1.00 52.52 H new ATOM 0 HH21 ARG A 12 4.648 -18.100 -9.662 1.00 65.22 H new ATOM 0 HH22 ARG A 12 4.969 -19.718 -9.029 1.00 65.22 H new ATOM 220 N LYS A 13 6.272 -16.757 -2.537 1.00 42.34 N ATOM 221 CA LYS A 13 6.263 -18.043 -1.851 1.00 15.15 C ATOM 222 C LYS A 13 6.402 -17.856 -0.343 1.00 55.31 C ATOM 223 O LYS A 13 5.761 -18.556 0.441 1.00 35.35 O ATOM 224 CB LYS A 13 7.395 -18.931 -2.371 1.00 53.04 C ATOM 225 CG LYS A 13 7.182 -19.415 -3.795 1.00 60.13 C ATOM 226 CD LYS A 13 8.496 -19.795 -4.457 1.00 51.03 C ATOM 227 CE LYS A 13 8.597 -21.297 -4.674 1.00 21.11 C ATOM 228 NZ LYS A 13 8.670 -22.040 -3.385 1.00 51.32 N ATOM 0 H LYS A 13 7.185 -16.304 -2.570 1.00 42.34 H new ATOM 0 HA LYS A 13 5.308 -18.527 -2.054 1.00 15.15 H new ATOM 0 HB2 LYS A 13 8.332 -18.377 -2.321 1.00 53.04 H new ATOM 0 HB3 LYS A 13 7.499 -19.795 -1.714 1.00 53.04 H new ATOM 0 HG2 LYS A 13 6.513 -20.276 -3.792 1.00 60.13 H new ATOM 0 HG3 LYS A 13 6.693 -18.633 -4.377 1.00 60.13 H new ATOM 0 HD2 LYS A 13 8.584 -19.281 -5.414 1.00 51.03 H new ATOM 0 HD3 LYS A 13 9.327 -19.459 -3.837 1.00 51.03 H new ATOM 0 HE2 LYS A 13 7.733 -21.641 -5.243 1.00 21.11 H new ATOM 0 HE3 LYS A 13 9.481 -21.519 -5.272 1.00 21.11 H new ATOM 0 HZ1 LYS A 13 8.738 -23.060 -3.576 1.00 51.32 H new ATOM 0 HZ2 LYS A 13 9.508 -21.731 -2.853 1.00 51.32 H new ATOM 0 HZ3 LYS A 13 7.815 -21.849 -2.825 1.00 51.32 H new ATOM 242 N LEU A 14 7.241 -16.906 0.056 1.00 72.44 N ATOM 243 CA LEU A 14 7.463 -16.626 1.470 1.00 54.11 C ATOM 244 C LEU A 14 6.192 -16.096 2.126 1.00 55.02 C ATOM 245 O LEU A 14 5.766 -16.590 3.170 1.00 31.25 O ATOM 246 CB LEU A 14 8.597 -15.613 1.637 1.00 32.25 C ATOM 247 CG LEU A 14 8.803 -15.063 3.049 1.00 34.54 C ATOM 248 CD1 LEU A 14 7.850 -13.909 3.317 1.00 51.33 C ATOM 249 CD2 LEU A 14 8.613 -16.164 4.083 1.00 20.01 C ATOM 0 H LEU A 14 7.779 -16.317 -0.580 1.00 72.44 H new ATOM 0 HA LEU A 14 7.741 -17.559 1.961 1.00 54.11 H new ATOM 0 HB2 LEU A 14 9.526 -16.081 1.312 1.00 32.25 H new ATOM 0 HB3 LEU A 14 8.410 -14.775 0.966 1.00 32.25 H new ATOM 0 HG LEU A 14 9.824 -14.690 3.127 1.00 34.54 H new ATOM 0 HD11 LEU A 14 8.011 -13.531 4.326 1.00 51.33 H new ATOM 0 HD12 LEU A 14 8.033 -13.111 2.597 1.00 51.33 H new ATOM 0 HD13 LEU A 14 6.821 -14.256 3.220 1.00 51.33 H new ATOM 0 HD21 LEU A 14 8.763 -15.755 5.082 1.00 20.01 H new ATOM 0 HD22 LEU A 14 7.603 -16.567 4.004 1.00 20.01 H new ATOM 0 HD23 LEU A 14 9.336 -16.960 3.904 1.00 20.01 H new ATOM 261 N THR A 15 5.587 -15.088 1.505 1.00 41.23 N ATOM 262 CA THR A 15 4.364 -14.491 2.027 1.00 62.31 C ATOM 263 C THR A 15 3.154 -14.903 1.197 1.00 52.24 C ATOM 264 O THR A 15 2.182 -14.155 1.084 1.00 1.31 O ATOM 265 CB THR A 15 4.456 -12.954 2.053 1.00 12.12 C ATOM 266 OG1 THR A 15 3.277 -12.403 2.651 1.00 72.12 O ATOM 267 CG2 THR A 15 4.625 -12.398 0.648 1.00 42.35 C ATOM 0 H THR A 15 5.925 -14.668 0.639 1.00 41.23 H new ATOM 0 HA THR A 15 4.243 -14.857 3.047 1.00 62.31 H new ATOM 0 HB THR A 15 5.328 -12.674 2.644 1.00 12.12 H new ATOM 0 HG1 THR A 15 2.486 -12.719 2.166 1.00 72.12 H new ATOM 0 HG21 THR A 15 4.688 -11.311 0.692 1.00 42.35 H new ATOM 0 HG22 THR A 15 5.538 -12.796 0.206 1.00 42.35 H new ATOM 0 HG23 THR A 15 3.770 -12.688 0.037 1.00 42.35 H new ATOM 275 N HIS A 16 3.218 -16.097 0.617 1.00 61.24 N ATOM 276 CA HIS A 16 2.125 -16.609 -0.203 1.00 45.21 C ATOM 277 C HIS A 16 0.798 -16.522 0.545 1.00 44.13 C ATOM 278 O HIS A 16 -0.266 -16.443 -0.068 1.00 74.11 O ATOM 279 CB HIS A 16 2.400 -18.056 -0.611 1.00 65.41 C ATOM 280 CG HIS A 16 2.401 -19.014 0.541 1.00 43.51 C ATOM 281 ND1 HIS A 16 1.674 -20.185 0.547 1.00 51.04 N ATOM 282 CD2 HIS A 16 3.048 -18.968 1.729 1.00 30.22 C ATOM 283 CE1 HIS A 16 1.872 -20.818 1.689 1.00 12.02 C ATOM 284 NE2 HIS A 16 2.702 -20.101 2.424 1.00 2.24 N ATOM 0 H HIS A 16 4.015 -16.728 0.699 1.00 61.24 H new ATOM 0 HA HIS A 16 2.057 -15.993 -1.100 1.00 45.21 H new ATOM 0 HB2 HIS A 16 1.647 -18.370 -1.334 1.00 65.41 H new ATOM 0 HB3 HIS A 16 3.365 -18.106 -1.115 1.00 65.41 H new ATOM 0 HD2 HIS A 16 3.712 -18.186 2.067 1.00 30.22 H new ATOM 0 HE1 HIS A 16 1.430 -21.762 1.973 1.00 12.02 H new ATOM 0 HE2 HIS A 16 3.033 -20.348 3.357 1.00 2.24 H new ATOM 292 N ARG A 17 0.870 -16.538 1.872 1.00 44.43 N ATOM 293 CA ARG A 17 -0.325 -16.463 2.703 1.00 52.44 C ATOM 294 C ARG A 17 -1.050 -15.136 2.494 1.00 71.32 C ATOM 295 O ARG A 17 -2.265 -15.045 2.675 1.00 30.12 O ATOM 296 CB ARG A 17 0.042 -16.628 4.178 1.00 23.43 C ATOM 297 CG ARG A 17 1.178 -15.724 4.628 1.00 23.54 C ATOM 298 CD ARG A 17 2.467 -16.507 4.827 1.00 2.43 C ATOM 299 NE ARG A 17 2.554 -17.087 6.165 1.00 45.32 N ATOM 300 CZ ARG A 17 3.656 -17.645 6.653 1.00 24.20 C ATOM 301 NH1 ARG A 17 4.758 -17.698 5.918 1.00 64.42 N ATOM 302 NH2 ARG A 17 3.658 -18.151 7.880 1.00 75.54 N ATOM 0 H ARG A 17 1.744 -16.602 2.394 1.00 44.43 H new ATOM 0 HA ARG A 17 -0.992 -17.273 2.409 1.00 52.44 H new ATOM 0 HB2 ARG A 17 -0.838 -16.422 4.788 1.00 23.43 H new ATOM 0 HB3 ARG A 17 0.321 -17.666 4.360 1.00 23.43 H new ATOM 0 HG2 ARG A 17 1.337 -14.941 3.886 1.00 23.54 H new ATOM 0 HG3 ARG A 17 0.904 -15.229 5.560 1.00 23.54 H new ATOM 0 HD2 ARG A 17 2.527 -17.301 4.083 1.00 2.43 H new ATOM 0 HD3 ARG A 17 3.320 -15.849 4.661 1.00 2.43 H new ATOM 0 HE ARG A 17 1.723 -17.062 6.756 1.00 45.32 H new ATOM 0 HH11 ARG A 17 4.761 -17.310 4.975 1.00 64.42 H new ATOM 0 HH12 ARG A 17 5.603 -18.127 6.296 1.00 64.42 H new ATOM 0 HH21 ARG A 17 2.813 -18.112 8.449 1.00 75.54 H new ATOM 0 HH22 ARG A 17 4.505 -18.579 8.254 1.00 75.54 H new ATOM 316 N LEU A 18 -0.297 -14.110 2.112 1.00 33.42 N ATOM 317 CA LEU A 18 -0.867 -12.788 1.879 1.00 75.01 C ATOM 318 C LEU A 18 -0.942 -12.483 0.386 1.00 12.13 C ATOM 319 O LEU A 18 -1.903 -11.875 -0.086 1.00 71.35 O ATOM 320 CB LEU A 18 -0.034 -11.719 2.588 1.00 32.35 C ATOM 321 CG LEU A 18 0.551 -12.115 3.945 1.00 73.23 C ATOM 322 CD1 LEU A 18 1.159 -10.906 4.637 1.00 1.52 C ATOM 323 CD2 LEU A 18 -0.518 -12.752 4.821 1.00 61.30 C ATOM 0 H LEU A 18 0.709 -14.168 1.957 1.00 33.42 H new ATOM 0 HA LEU A 18 -1.879 -12.779 2.285 1.00 75.01 H new ATOM 0 HB2 LEU A 18 0.787 -11.431 1.931 1.00 32.35 H new ATOM 0 HB3 LEU A 18 -0.656 -10.835 2.727 1.00 32.35 H new ATOM 0 HG LEU A 18 1.341 -12.848 3.779 1.00 73.23 H new ATOM 0 HD11 LEU A 18 1.570 -11.207 5.601 1.00 1.52 H new ATOM 0 HD12 LEU A 18 1.954 -10.493 4.016 1.00 1.52 H new ATOM 0 HD13 LEU A 18 0.389 -10.150 4.791 1.00 1.52 H new ATOM 0 HD21 LEU A 18 -0.084 -13.027 5.782 1.00 61.30 H new ATOM 0 HD22 LEU A 18 -1.329 -12.042 4.979 1.00 61.30 H new ATOM 0 HD23 LEU A 18 -0.907 -13.644 4.330 1.00 61.30 H new ATOM 335 N PHE A 19 0.077 -12.910 -0.352 1.00 21.25 N ATOM 336 CA PHE A 19 0.127 -12.684 -1.791 1.00 54.22 C ATOM 337 C PHE A 19 -0.410 -13.894 -2.551 1.00 4.22 C ATOM 338 O PHE A 19 -0.050 -14.125 -3.705 1.00 41.43 O ATOM 339 CB PHE A 19 1.561 -12.385 -2.233 1.00 13.31 C ATOM 340 CG PHE A 19 1.746 -10.992 -2.765 1.00 21.33 C ATOM 341 CD1 PHE A 19 1.478 -10.702 -4.093 1.00 23.51 C ATOM 342 CD2 PHE A 19 2.188 -9.973 -1.936 1.00 74.23 C ATOM 343 CE1 PHE A 19 1.649 -9.422 -4.585 1.00 31.32 C ATOM 344 CE2 PHE A 19 2.360 -8.691 -2.423 1.00 14.24 C ATOM 345 CZ PHE A 19 2.089 -8.415 -3.748 1.00 51.14 C ATOM 0 H PHE A 19 0.880 -13.415 0.023 1.00 21.25 H new ATOM 0 HA PHE A 19 -0.503 -11.824 -2.020 1.00 54.22 H new ATOM 0 HB2 PHE A 19 2.232 -12.535 -1.387 1.00 13.31 H new ATOM 0 HB3 PHE A 19 1.853 -13.101 -3.002 1.00 13.31 H new ATOM 0 HD1 PHE A 19 1.132 -11.485 -4.751 1.00 23.51 H new ATOM 0 HD2 PHE A 19 2.400 -10.183 -0.898 1.00 74.23 H new ATOM 0 HE1 PHE A 19 1.439 -9.209 -5.623 1.00 31.32 H new ATOM 0 HE2 PHE A 19 2.706 -7.906 -1.767 1.00 14.24 H new ATOM 0 HZ PHE A 19 2.221 -7.413 -4.130 1.00 51.14 H new ATOM 355 N ARG A 20 -1.271 -14.663 -1.894 1.00 34.14 N ATOM 356 CA ARG A 20 -1.856 -15.850 -2.505 1.00 71.32 C ATOM 357 C ARG A 20 -2.470 -15.517 -3.862 1.00 13.34 C ATOM 358 O ARG A 20 -2.500 -16.354 -4.764 1.00 21.15 O ATOM 359 CB ARG A 20 -2.920 -16.452 -1.586 1.00 33.24 C ATOM 360 CG ARG A 20 -4.172 -15.598 -1.462 1.00 23.52 C ATOM 361 CD ARG A 20 -5.145 -16.180 -0.449 1.00 20.34 C ATOM 362 NE ARG A 20 -6.520 -15.765 -0.710 1.00 15.32 N ATOM 363 CZ ARG A 20 -6.981 -14.545 -0.454 1.00 61.20 C ATOM 364 NH1 ARG A 20 -6.180 -13.626 0.067 1.00 65.15 N ATOM 365 NH2 ARG A 20 -8.245 -14.243 -0.720 1.00 13.15 N ATOM 0 H ARG A 20 -1.579 -14.485 -0.938 1.00 34.14 H new ATOM 0 HA ARG A 20 -1.060 -16.580 -2.655 1.00 71.32 H new ATOM 0 HB2 ARG A 20 -3.198 -17.437 -1.962 1.00 33.24 H new ATOM 0 HB3 ARG A 20 -2.491 -16.599 -0.595 1.00 33.24 H new ATOM 0 HG2 ARG A 20 -3.896 -14.587 -1.163 1.00 23.52 H new ATOM 0 HG3 ARG A 20 -4.659 -15.522 -2.434 1.00 23.52 H new ATOM 0 HD2 ARG A 20 -5.084 -17.268 -0.472 1.00 20.34 H new ATOM 0 HD3 ARG A 20 -4.856 -15.866 0.554 1.00 20.34 H new ATOM 0 HE ARG A 20 -7.162 -16.449 -1.111 1.00 15.32 H new ATOM 0 HH11 ARG A 20 -5.207 -13.854 0.272 1.00 65.15 H new ATOM 0 HH12 ARG A 20 -6.536 -12.690 0.262 1.00 65.15 H new ATOM 0 HH21 ARG A 20 -8.864 -14.947 -1.121 1.00 13.15 H new ATOM 0 HH22 ARG A 20 -8.598 -13.306 -0.523 1.00 13.15 H new ATOM 379 N ARG A 21 -2.960 -14.289 -3.998 1.00 1.33 N ATOM 380 CA ARG A 21 -3.575 -13.845 -5.243 1.00 20.11 C ATOM 381 C ARG A 21 -2.589 -13.948 -6.403 1.00 11.30 C ATOM 382 O ARG A 21 -2.747 -14.784 -7.292 1.00 60.14 O ATOM 383 CB ARG A 21 -4.071 -12.404 -5.107 1.00 23.33 C ATOM 384 CG ARG A 21 -5.568 -12.295 -4.867 1.00 62.44 C ATOM 385 CD ARG A 21 -5.907 -11.094 -3.999 1.00 31.22 C ATOM 386 NE ARG A 21 -7.344 -10.972 -3.771 1.00 34.45 N ATOM 387 CZ ARG A 21 -8.198 -10.522 -4.683 1.00 41.22 C ATOM 388 NH1 ARG A 21 -7.761 -10.153 -5.879 1.00 41.24 N ATOM 389 NH2 ARG A 21 -9.492 -10.440 -4.400 1.00 62.23 N ATOM 0 H ARG A 21 -2.943 -13.584 -3.261 1.00 1.33 H new ATOM 0 HA ARG A 21 -4.424 -14.496 -5.452 1.00 20.11 H new ATOM 0 HB2 ARG A 21 -3.544 -11.923 -4.283 1.00 23.33 H new ATOM 0 HB3 ARG A 21 -3.816 -11.854 -6.013 1.00 23.33 H new ATOM 0 HG2 ARG A 21 -6.086 -12.212 -5.823 1.00 62.44 H new ATOM 0 HG3 ARG A 21 -5.928 -13.205 -4.387 1.00 62.44 H new ATOM 0 HD2 ARG A 21 -5.394 -11.183 -3.041 1.00 31.22 H new ATOM 0 HD3 ARG A 21 -5.537 -10.186 -4.476 1.00 31.22 H new ATOM 0 HE ARG A 21 -7.712 -11.248 -2.861 1.00 34.45 H new ATOM 0 HH11 ARG A 21 -6.767 -10.214 -6.100 1.00 41.24 H new ATOM 0 HH12 ARG A 21 -8.419 -9.808 -6.578 1.00 41.24 H new ATOM 0 HH21 ARG A 21 -9.832 -10.723 -3.481 1.00 62.23 H new ATOM 0 HH22 ARG A 21 -10.147 -10.094 -5.102 1.00 62.23 H new TER 403 ARG A 21