USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -140:sc= 0.717 (180deg=0.263) USER MOD Single : A 12 ASN : amide:sc= -0.233 K(o=-0.23,f=-0.97) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0284 X(o=-0.028,f=-0.14) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= -0.0472 (180deg=-0.578) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.750 -3.707 8.547 1.00 0.00 N ATOM 2 CA LYS A 1 -13.006 -3.310 7.860 1.00 0.00 C ATOM 3 C LYS A 1 -12.746 -2.945 6.402 1.00 0.00 C ATOM 4 O LYS A 1 -11.854 -2.152 6.100 1.00 0.00 O ATOM 5 CB LYS A 1 -13.609 -2.116 8.603 1.00 0.00 C ATOM 6 CG LYS A 1 -15.021 -1.772 8.157 1.00 0.00 C ATOM 7 CD LYS A 1 -15.610 -0.647 8.992 1.00 0.00 C ATOM 8 CE LYS A 1 -17.129 -0.651 8.938 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.642 -0.030 7.686 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.957 -3.950 9.537 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.338 -4.533 8.067 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.074 -2.917 8.519 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.700 -4.150 7.869 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.616 -2.330 9.672 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.969 -1.246 8.456 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.011 -1.480 7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.654 -2.656 8.236 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.281 -0.749 10.026 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.234 0.311 8.631 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.492 -1.676 9.010 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.524 -0.112 9.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.478 0.549 7.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.903 0.571 7.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.904 -0.776 7.010 1.00 0.00 H new ATOM 25 N ARG A 2 -13.533 -3.529 5.502 1.00 0.00 N ATOM 26 CA ARG A 2 -13.388 -3.266 4.075 1.00 0.00 C ATOM 27 C ARG A 2 -14.739 -2.937 3.445 1.00 0.00 C ATOM 28 O ARG A 2 -15.705 -3.683 3.603 1.00 0.00 O ATOM 29 CB ARG A 2 -12.762 -4.472 3.373 1.00 0.00 C ATOM 30 CG ARG A 2 -11.751 -4.096 2.304 1.00 0.00 C ATOM 31 CD ARG A 2 -11.223 -5.323 1.579 1.00 0.00 C ATOM 32 NE ARG A 2 -12.242 -5.943 0.736 1.00 0.00 N ATOM 33 CZ ARG A 2 -12.170 -7.193 0.282 1.00 0.00 C ATOM 34 NH1 ARG A 2 -11.130 -7.959 0.589 1.00 0.00 N ATOM 35 NH2 ARG A 2 -13.141 -7.678 -0.479 1.00 0.00 N ATOM 0 H ARG A 2 -14.277 -4.187 5.736 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.731 -2.405 3.953 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -12.274 -5.102 4.117 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.553 -5.069 2.919 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -12.214 -3.419 1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.921 -3.557 2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.368 -5.041 0.965 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.866 -6.049 2.309 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.057 -5.386 0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.381 -7.591 1.175 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.080 -8.916 0.239 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.943 -7.094 -0.717 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.086 -8.635 -0.827 1.00 0.00 H new ATOM 49 N PHE A 3 -14.799 -1.815 2.736 1.00 0.00 N ATOM 50 CA PHE A 3 -16.033 -1.388 2.086 1.00 0.00 C ATOM 51 C PHE A 3 -15.777 -0.989 0.636 1.00 0.00 C ATOM 52 O PHE A 3 -16.467 -1.447 -0.276 1.00 0.00 O ATOM 53 CB PHE A 3 -16.654 -0.216 2.850 1.00 0.00 C ATOM 54 CG PHE A 3 -17.960 -0.555 3.512 1.00 0.00 C ATOM 55 CD1 PHE A 3 -17.993 -1.374 4.629 1.00 0.00 C ATOM 56 CD2 PHE A 3 -19.153 -0.053 3.016 1.00 0.00 C ATOM 57 CE1 PHE A 3 -19.193 -1.686 5.240 1.00 0.00 C ATOM 58 CE2 PHE A 3 -20.355 -0.364 3.622 1.00 0.00 C ATOM 59 CZ PHE A 3 -20.376 -1.181 4.736 1.00 0.00 C ATOM 0 H PHE A 3 -14.009 -1.185 2.597 1.00 0.00 H new ATOM 0 HA PHE A 3 -16.728 -2.228 2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.950 0.127 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -16.810 0.614 2.161 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -17.071 -1.773 5.027 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -19.143 0.588 2.147 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -19.206 -2.324 6.111 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -21.278 0.032 3.225 1.00 0.00 H new ATOM 0 HZ PHE A 3 -21.315 -1.424 5.211 1.00 0.00 H new ATOM 69 N TRP A 4 -14.782 -0.132 0.428 1.00 0.00 N ATOM 70 CA TRP A 4 -14.438 0.331 -0.911 1.00 0.00 C ATOM 71 C TRP A 4 -13.598 -0.708 -1.650 1.00 0.00 C ATOM 72 O TRP A 4 -13.125 -1.674 -1.051 1.00 0.00 O ATOM 73 CB TRP A 4 -13.660 1.645 -0.836 1.00 0.00 C ATOM 74 CG TRP A 4 -14.519 2.867 -0.768 1.00 0.00 C ATOM 75 CD1 TRP A 4 -14.343 3.949 0.037 1.00 0.00 C ATOM 76 CD2 TRP A 4 -15.676 3.131 -1.550 1.00 0.00 C ATOM 77 NE1 TRP A 4 -15.338 4.871 -0.189 1.00 0.00 N ATOM 78 CE2 TRP A 4 -16.171 4.388 -1.165 1.00 0.00 C ATOM 79 CE3 TRP A 4 -16.340 2.418 -2.536 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -17.310 4.947 -1.740 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -17.470 2.966 -3.113 1.00 0.00 C ATOM 82 CH2 TRP A 4 -17.946 4.222 -2.713 1.00 0.00 C ATOM 0 H TRP A 4 -14.200 0.256 1.170 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.368 0.488 -1.457 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -13.013 1.621 0.041 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -13.011 1.720 -1.709 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -13.540 4.067 0.749 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -15.439 5.766 0.290 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.980 1.449 -2.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -17.677 5.914 -1.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -17.994 2.419 -3.883 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -18.831 4.626 -3.181 1.00 0.00 H new ATOM 93 N PRO A 5 -13.384 -0.513 -2.967 1.00 0.00 N ATOM 94 CA PRO A 5 -12.584 -1.416 -3.796 1.00 0.00 C ATOM 95 C PRO A 5 -11.326 -1.902 -3.084 1.00 0.00 C ATOM 96 O PRO A 5 -11.239 -3.061 -2.674 1.00 0.00 O ATOM 97 CB PRO A 5 -12.212 -0.546 -5.015 1.00 0.00 C ATOM 98 CG PRO A 5 -12.755 0.819 -4.719 1.00 0.00 C ATOM 99 CD PRO A 5 -13.887 0.606 -3.766 1.00 0.00 C ATOM 0 HA PRO A 5 -13.131 -2.323 -4.052 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.132 -0.515 -5.159 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.644 -0.949 -5.931 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.989 1.458 -4.280 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.097 1.310 -5.630 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.084 1.489 -3.158 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.816 0.359 -4.280 1.00 0.00 H new ATOM 107 N LEU A 6 -10.356 -1.010 -2.939 1.00 0.00 N ATOM 108 CA LEU A 6 -9.102 -1.342 -2.275 1.00 0.00 C ATOM 109 C LEU A 6 -8.330 -0.082 -1.899 1.00 0.00 C ATOM 110 O LEU A 6 -7.100 -0.063 -1.926 1.00 0.00 O ATOM 111 CB LEU A 6 -8.242 -2.226 -3.181 1.00 0.00 C ATOM 112 CG LEU A 6 -7.228 -3.106 -2.447 1.00 0.00 C ATOM 113 CD1 LEU A 6 -7.780 -4.509 -2.255 1.00 0.00 C ATOM 114 CD2 LEU A 6 -5.910 -3.148 -3.206 1.00 0.00 C ATOM 0 H LEU A 6 -10.413 -0.048 -3.273 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.339 -1.886 -1.361 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.899 -2.867 -3.769 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.706 -1.588 -3.884 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.044 -2.673 -1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.045 -5.121 -1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.697 -4.462 -1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.994 -4.952 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.201 -3.778 -2.669 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.077 -3.557 -4.203 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.507 -2.139 -3.291 1.00 0.00 H new ATOM 126 N VAL A 7 -9.061 0.970 -1.547 1.00 0.00 N ATOM 127 CA VAL A 7 -8.447 2.235 -1.165 1.00 0.00 C ATOM 128 C VAL A 7 -7.807 2.150 0.223 1.00 0.00 C ATOM 129 O VAL A 7 -6.662 2.562 0.408 1.00 0.00 O ATOM 130 CB VAL A 7 -9.464 3.391 -1.181 1.00 0.00 C ATOM 131 CG1 VAL A 7 -8.753 4.730 -1.058 1.00 0.00 C ATOM 132 CG2 VAL A 7 -10.309 3.344 -2.447 1.00 0.00 C ATOM 0 H VAL A 7 -10.081 0.971 -1.518 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.672 2.437 -1.905 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.128 3.277 -0.324 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.488 5.535 -1.071 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.197 4.762 -0.121 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.064 4.854 -1.893 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.022 4.169 -2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.662 3.431 -3.320 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.849 2.398 -2.489 1.00 0.00 H new ATOM 142 N PRO A 8 -8.536 1.617 1.224 1.00 0.00 N ATOM 143 CA PRO A 8 -8.018 1.493 2.589 1.00 0.00 C ATOM 144 C PRO A 8 -7.071 0.309 2.751 1.00 0.00 C ATOM 145 O PRO A 8 -6.241 0.287 3.660 1.00 0.00 O ATOM 146 CB PRO A 8 -9.283 1.282 3.417 1.00 0.00 C ATOM 147 CG PRO A 8 -10.219 0.581 2.495 1.00 0.00 C ATOM 148 CD PRO A 8 -9.916 1.098 1.112 1.00 0.00 C ATOM 0 HA PRO A 8 -7.431 2.362 2.885 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.080 0.685 4.306 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.697 2.231 3.758 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.079 -0.499 2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.255 0.781 2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.987 0.307 0.365 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.615 1.880 0.815 1.00 0.00 H new ATOM 156 N VAL A 9 -7.199 -0.676 1.868 1.00 0.00 N ATOM 157 CA VAL A 9 -6.354 -1.864 1.920 1.00 0.00 C ATOM 158 C VAL A 9 -5.142 -1.732 1.001 1.00 0.00 C ATOM 159 O VAL A 9 -4.194 -2.510 1.099 1.00 0.00 O ATOM 160 CB VAL A 9 -7.136 -3.134 1.531 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.379 -4.379 1.969 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.534 -3.114 2.129 1.00 0.00 C ATOM 0 H VAL A 9 -7.879 -0.675 1.108 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.015 -1.953 2.952 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.235 -3.156 0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.945 -5.267 1.687 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.403 -4.401 1.484 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.246 -4.362 3.051 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.066 -4.020 1.840 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.464 -3.065 3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.075 -2.243 1.760 1.00 0.00 H new ATOM 172 N ALA A 10 -5.174 -0.750 0.103 1.00 0.00 N ATOM 173 CA ALA A 10 -4.071 -0.537 -0.826 1.00 0.00 C ATOM 174 C ALA A 10 -2.754 -0.340 -0.085 1.00 0.00 C ATOM 175 O ALA A 10 -1.693 -0.713 -0.583 1.00 0.00 O ATOM 176 CB ALA A 10 -4.351 0.659 -1.721 1.00 0.00 C ATOM 0 H ALA A 10 -5.948 -0.093 0.000 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.982 -1.429 -1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.517 0.803 -2.408 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.263 0.482 -2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.474 1.552 -1.108 1.00 0.00 H new ATOM 182 N ILE A 11 -2.825 0.246 1.106 1.00 0.00 N ATOM 183 CA ILE A 11 -1.633 0.490 1.904 1.00 0.00 C ATOM 184 C ILE A 11 -1.284 -0.708 2.783 1.00 0.00 C ATOM 185 O ILE A 11 -0.441 -0.609 3.674 1.00 0.00 O ATOM 186 CB ILE A 11 -1.786 1.738 2.795 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.188 1.796 3.424 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.485 3.001 1.997 1.00 0.00 C ATOM 189 CD1 ILE A 11 -4.200 2.591 2.621 1.00 0.00 C ATOM 0 H ILE A 11 -3.694 0.559 1.537 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.824 0.657 1.193 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.064 1.672 3.609 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.559 0.779 3.550 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.109 2.232 4.420 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.598 3.873 2.641 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.463 2.958 1.619 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.179 3.076 1.159 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.161 2.581 3.135 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.855 3.620 2.517 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.312 2.144 1.633 1.00 0.00 H new ATOM 201 N ASN A 12 -1.922 -1.842 2.521 1.00 0.00 N ATOM 202 CA ASN A 12 -1.662 -3.058 3.281 1.00 0.00 C ATOM 203 C ASN A 12 -0.848 -4.039 2.445 1.00 0.00 C ATOM 204 O ASN A 12 -0.093 -4.852 2.979 1.00 0.00 O ATOM 205 CB ASN A 12 -2.975 -3.706 3.725 1.00 0.00 C ATOM 206 CG ASN A 12 -3.326 -3.375 5.163 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.450 -3.290 6.024 1.00 0.00 O ATOM 208 ND2 ASN A 12 -4.612 -3.185 5.430 1.00 0.00 N ATOM 0 H ASN A 12 -2.623 -1.945 1.788 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.089 -2.793 4.170 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.781 -3.373 3.071 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.900 -4.788 3.612 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.908 -2.959 6.380 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.305 -3.265 4.686 1.00 0.00 H new ATOM 215 N THR A 13 -1.005 -3.953 1.126 1.00 0.00 N ATOM 216 CA THR A 13 -0.285 -4.826 0.208 1.00 0.00 C ATOM 217 C THR A 13 0.687 -4.026 -0.657 1.00 0.00 C ATOM 218 O THR A 13 1.708 -4.548 -1.103 1.00 0.00 O ATOM 219 CB THR A 13 -1.268 -5.588 -0.684 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.178 -6.339 0.101 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.588 -6.544 -1.640 1.00 0.00 C ATOM 0 H THR A 13 -1.627 -3.285 0.670 1.00 0.00 H new ATOM 0 HA THR A 13 0.286 -5.540 0.801 1.00 0.00 H new ATOM 0 HB THR A 13 -1.785 -4.824 -1.265 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.799 -6.818 -0.487 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.340 -7.052 -2.243 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.085 -5.988 -2.293 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.018 -7.281 -1.074 1.00 0.00 H new ATOM 229 N VAL A 14 0.364 -2.753 -0.891 1.00 0.00 N ATOM 230 CA VAL A 14 1.213 -1.889 -1.701 1.00 0.00 C ATOM 231 C VAL A 14 2.299 -1.239 -0.852 1.00 0.00 C ATOM 232 O VAL A 14 3.367 -0.887 -1.353 1.00 0.00 O ATOM 233 CB VAL A 14 0.395 -0.790 -2.406 1.00 0.00 C ATOM 234 CG1 VAL A 14 1.257 -0.039 -3.408 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.826 -1.390 -3.087 1.00 0.00 C ATOM 0 H VAL A 14 -0.477 -2.302 -0.531 1.00 0.00 H new ATOM 0 HA VAL A 14 1.676 -2.521 -2.458 1.00 0.00 H new ATOM 0 HB VAL A 14 0.053 -0.079 -1.654 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.661 0.733 -3.895 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.097 0.424 -2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.633 -0.735 -4.158 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.393 -0.600 -3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.506 -2.123 -3.827 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.455 -1.877 -2.342 1.00 0.00 H new ATOM 245 N ALA A 15 2.020 -1.084 0.439 1.00 0.00 N ATOM 246 CA ALA A 15 2.972 -0.481 1.360 1.00 0.00 C ATOM 247 C ALA A 15 4.198 -1.368 1.541 1.00 0.00 C ATOM 248 O ALA A 15 5.311 -0.877 1.731 1.00 0.00 O ATOM 249 CB ALA A 15 2.307 -0.217 2.704 1.00 0.00 C ATOM 0 H ALA A 15 1.140 -1.369 0.869 1.00 0.00 H new ATOM 0 HA ALA A 15 3.302 0.467 0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.029 0.234 3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.465 0.461 2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.950 -1.157 3.124 1.00 0.00 H new ATOM 255 N ALA A 16 3.987 -2.679 1.483 1.00 0.00 N ATOM 256 CA ALA A 16 5.075 -3.637 1.640 1.00 0.00 C ATOM 257 C ALA A 16 6.029 -3.585 0.453 1.00 0.00 C ATOM 258 O ALA A 16 7.226 -3.833 0.595 1.00 0.00 O ATOM 259 CB ALA A 16 4.518 -5.042 1.811 1.00 0.00 C ATOM 0 H ALA A 16 3.072 -3.102 1.328 1.00 0.00 H new ATOM 0 HA ALA A 16 5.637 -3.368 2.535 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.340 -5.748 1.927 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.883 -5.076 2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.931 -5.310 0.932 1.00 0.00 H new ATOM 265 N GLY A 17 5.491 -3.265 -0.719 1.00 0.00 N ATOM 266 CA GLY A 17 6.311 -3.192 -1.915 1.00 0.00 C ATOM 267 C GLY A 17 6.907 -1.812 -2.132 1.00 0.00 C ATOM 268 O GLY A 17 8.124 -1.638 -2.057 1.00 0.00 O ATOM 0 H GLY A 17 4.503 -3.055 -0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.116 -3.924 -1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.708 -3.464 -2.781 1.00 0.00 H new ATOM 272 N ILE A 18 6.051 -0.835 -2.406 1.00 0.00 N ATOM 273 CA ILE A 18 6.501 0.531 -2.640 1.00 0.00 C ATOM 274 C ILE A 18 7.092 1.146 -1.376 1.00 0.00 C ATOM 275 O ILE A 18 8.224 1.627 -1.377 1.00 0.00 O ATOM 276 CB ILE A 18 5.350 1.424 -3.144 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.651 0.768 -4.338 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.871 2.803 -3.525 1.00 0.00 C ATOM 279 CD1 ILE A 18 3.464 1.555 -4.850 1.00 0.00 C ATOM 0 H ILE A 18 5.041 -0.964 -2.472 1.00 0.00 H new ATOM 0 HA ILE A 18 7.274 0.479 -3.407 1.00 0.00 H new ATOM 0 HB ILE A 18 4.625 1.541 -2.338 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.371 0.644 -5.147 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.319 -0.230 -4.051 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.044 3.419 -3.878 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.327 3.273 -2.654 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.615 2.705 -4.316 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.018 1.032 -5.696 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.725 1.657 -4.055 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.793 2.544 -5.168 1.00 0.00 H new ATOM 291 N ASN A 19 6.313 1.129 -0.303 1.00 0.00 N ATOM 292 CA ASN A 19 6.752 1.688 0.971 1.00 0.00 C ATOM 293 C ASN A 19 7.567 0.671 1.766 1.00 0.00 C ATOM 294 O ASN A 19 7.232 0.343 2.905 1.00 0.00 O ATOM 295 CB ASN A 19 5.544 2.149 1.792 1.00 0.00 C ATOM 296 CG ASN A 19 5.937 3.063 2.935 1.00 0.00 C ATOM 297 OD1 ASN A 19 6.028 2.634 4.085 1.00 0.00 O ATOM 298 ND2 ASN A 19 6.173 4.333 2.622 1.00 0.00 N ATOM 0 H ASN A 19 5.373 0.734 -0.288 1.00 0.00 H new ATOM 0 HA ASN A 19 7.390 2.547 0.760 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.842 2.669 1.140 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.024 1.277 2.190 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.442 4.996 3.349 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.085 4.645 1.655 1.00 0.00 H new ATOM 305 N LEU A 20 8.642 0.179 1.159 1.00 0.00 N ATOM 306 CA LEU A 20 9.506 -0.797 1.812 1.00 0.00 C ATOM 307 C LEU A 20 10.718 -1.118 0.945 1.00 0.00 C ATOM 308 O LEU A 20 11.854 -0.825 1.317 1.00 0.00 O ATOM 309 CB LEU A 20 8.725 -2.076 2.124 1.00 0.00 C ATOM 310 CG LEU A 20 8.886 -2.601 3.552 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.553 -3.094 4.094 1.00 0.00 C ATOM 312 CD2 LEU A 20 9.926 -3.711 3.597 1.00 0.00 C ATOM 0 H LEU A 20 8.935 0.440 0.217 1.00 0.00 H new ATOM 0 HA LEU A 20 9.860 -0.364 2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.667 -1.892 1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.040 -2.855 1.429 1.00 0.00 H new ATOM 0 HG LEU A 20 9.230 -1.782 4.183 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.688 -3.464 5.111 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.836 -2.273 4.098 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.179 -3.899 3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.028 -4.073 4.620 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.611 -4.531 2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.885 -3.325 3.251 1.00 0.00 H new ATOM 324 N TYR A 21 10.470 -1.718 -0.216 1.00 0.00 N ATOM 325 CA TYR A 21 11.548 -2.072 -1.134 1.00 0.00 C ATOM 326 C TYR A 21 12.480 -0.887 -1.353 1.00 0.00 C ATOM 327 O TYR A 21 13.654 -0.932 -0.988 1.00 0.00 O ATOM 328 CB TYR A 21 10.975 -2.539 -2.472 1.00 0.00 C ATOM 329 CG TYR A 21 11.760 -3.666 -3.106 1.00 0.00 C ATOM 330 CD1 TYR A 21 13.077 -3.481 -3.503 1.00 0.00 C ATOM 331 CD2 TYR A 21 11.182 -4.913 -3.304 1.00 0.00 C ATOM 332 CE1 TYR A 21 13.798 -4.508 -4.082 1.00 0.00 C ATOM 333 CE2 TYR A 21 11.897 -5.946 -3.883 1.00 0.00 C ATOM 334 CZ TYR A 21 13.203 -5.739 -4.270 1.00 0.00 C ATOM 335 OH TYR A 21 13.918 -6.764 -4.847 1.00 0.00 O ATOM 0 H TYR A 21 9.537 -1.968 -0.542 1.00 0.00 H new ATOM 0 HA TYR A 21 12.120 -2.887 -0.689 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.945 -2.863 -2.323 1.00 0.00 H new ATOM 0 HB3 TYR A 21 10.947 -1.694 -3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 21 13.546 -2.519 -3.357 1.00 0.00 H new ATOM 0 HD2 TYR A 21 10.159 -5.079 -3.001 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.822 -4.348 -4.386 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.434 -6.910 -4.031 1.00 0.00 H new ATOM 0 HH TYR A 21 13.354 -7.563 -4.906 1.00 0.00 H new ATOM 345 N LYS A 22 11.946 0.177 -1.943 1.00 0.00 N ATOM 346 CA LYS A 22 12.727 1.377 -2.203 1.00 0.00 C ATOM 347 C LYS A 22 13.235 1.995 -0.902 1.00 0.00 C ATOM 348 O LYS A 22 14.170 2.794 -0.910 1.00 0.00 O ATOM 349 CB LYS A 22 11.886 2.399 -2.972 1.00 0.00 C ATOM 350 CG LYS A 22 12.702 3.286 -3.898 1.00 0.00 C ATOM 351 CD LYS A 22 11.864 4.419 -4.464 1.00 0.00 C ATOM 352 CE LYS A 22 11.353 4.092 -5.858 1.00 0.00 C ATOM 353 NZ LYS A 22 10.939 5.315 -6.601 1.00 0.00 N ATOM 0 H LYS A 22 10.975 0.231 -2.250 1.00 0.00 H new ATOM 0 HA LYS A 22 13.589 1.094 -2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.134 1.871 -3.558 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.351 3.027 -2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.552 3.697 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.106 2.687 -4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.020 4.614 -3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.460 5.331 -4.498 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.132 3.574 -6.418 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.507 3.409 -5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.597 5.048 -7.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.178 5.796 -6.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.753 5.956 -6.696 1.00 0.00 H new ATOM 367 N ALA A 23 12.614 1.624 0.218 1.00 0.00 N ATOM 368 CA ALA A 23 13.010 2.149 1.518 1.00 0.00 C ATOM 369 C ALA A 23 14.301 1.507 2.007 1.00 0.00 C ATOM 370 O ALA A 23 15.252 2.197 2.374 1.00 0.00 O ATOM 371 CB ALA A 23 11.897 1.939 2.534 1.00 0.00 C ATOM 0 H ALA A 23 11.837 0.964 0.248 1.00 0.00 H new ATOM 0 HA ALA A 23 13.191 3.218 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.207 2.336 3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.998 2.457 2.201 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.688 0.874 2.630 1.00 0.00 H new ATOM 377 N ILE A 24 14.325 0.181 2.016 1.00 0.00 N ATOM 378 CA ILE A 24 15.493 -0.564 2.467 1.00 0.00 C ATOM 379 C ILE A 24 16.498 -0.785 1.345 1.00 0.00 C ATOM 380 O ILE A 24 17.519 -1.449 1.527 1.00 0.00 O ATOM 381 CB ILE A 24 15.092 -1.927 3.049 1.00 0.00 C ATOM 382 CG1 ILE A 24 13.963 -1.767 4.070 1.00 0.00 C ATOM 383 CG2 ILE A 24 16.294 -2.613 3.680 1.00 0.00 C ATOM 384 CD1 ILE A 24 12.859 -2.789 3.914 1.00 0.00 C ATOM 0 H ILE A 24 13.545 -0.403 1.715 1.00 0.00 H new ATOM 0 HA ILE A 24 15.961 0.042 3.243 1.00 0.00 H new ATOM 0 HB ILE A 24 14.729 -2.554 2.235 1.00 0.00 H new ATOM 0 HG12 ILE A 24 14.379 -1.844 5.075 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.538 -0.768 3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.990 -3.577 4.087 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.065 -2.765 2.924 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.690 -1.989 4.482 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.093 -2.616 4.670 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.417 -2.698 2.922 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.270 -3.791 4.037 1.00 0.00 H new ATOM 396 N ARG A 25 16.197 -0.225 0.194 1.00 0.00 N ATOM 397 CA ARG A 25 17.057 -0.348 -0.973 1.00 0.00 C ATOM 398 C ARG A 25 17.810 0.946 -1.251 1.00 0.00 C ATOM 399 O ARG A 25 18.529 1.067 -2.244 1.00 0.00 O ATOM 400 CB ARG A 25 16.232 -0.735 -2.193 1.00 0.00 C ATOM 401 CG ARG A 25 17.056 -1.257 -3.358 1.00 0.00 C ATOM 402 CD ARG A 25 17.590 -2.655 -3.082 1.00 0.00 C ATOM 403 NE ARG A 25 19.049 -2.678 -2.999 1.00 0.00 N ATOM 404 CZ ARG A 25 19.766 -3.788 -2.842 1.00 0.00 C ATOM 405 NH1 ARG A 25 19.164 -4.968 -2.751 1.00 0.00 N ATOM 406 NH2 ARG A 25 21.089 -3.720 -2.778 1.00 0.00 N ATOM 0 H ARG A 25 15.354 0.327 0.036 1.00 0.00 H new ATOM 0 HA ARG A 25 17.789 -1.128 -0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.509 -1.497 -1.903 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.663 0.134 -2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 25 16.444 -1.272 -4.260 1.00 0.00 H new ATOM 0 HG3 ARG A 25 17.888 -0.580 -3.549 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.168 -3.026 -2.148 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.261 -3.331 -3.871 1.00 0.00 H new ATOM 0 HE ARG A 25 19.547 -1.790 -3.065 1.00 0.00 H new ATOM 0 HH11 ARG A 25 18.147 -5.027 -2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 25 19.719 -5.816 -2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 25 21.557 -2.817 -2.849 1.00 0.00 H new ATOM 0 HH22 ARG A 25 21.638 -4.571 -2.658 1.00 0.00 H new ATOM 420 N ARG A 26 17.639 1.903 -0.364 1.00 0.00 N ATOM 421 CA ARG A 26 18.291 3.195 -0.484 1.00 0.00 C ATOM 422 C ARG A 26 18.834 3.659 0.864 1.00 0.00 C ATOM 423 O ARG A 26 18.649 4.810 1.256 1.00 0.00 O ATOM 424 CB ARG A 26 17.319 4.232 -1.047 1.00 0.00 C ATOM 425 CG ARG A 26 17.972 5.229 -1.991 1.00 0.00 C ATOM 426 CD ARG A 26 17.426 6.633 -1.786 1.00 0.00 C ATOM 427 NE ARG A 26 18.062 7.602 -2.674 1.00 0.00 N ATOM 428 CZ ARG A 26 19.293 8.076 -2.492 1.00 0.00 C ATOM 429 NH1 ARG A 26 20.020 7.673 -1.458 1.00 0.00 N ATOM 430 NH2 ARG A 26 19.799 8.955 -3.346 1.00 0.00 N ATOM 0 H ARG A 26 17.046 1.810 0.460 1.00 0.00 H new ATOM 0 HA ARG A 26 19.130 3.088 -1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 26 16.517 3.717 -1.575 1.00 0.00 H new ATOM 0 HB3 ARG A 26 16.860 4.774 -0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 26 19.050 5.230 -1.831 1.00 0.00 H new ATOM 0 HG3 ARG A 26 17.803 4.919 -3.022 1.00 0.00 H new ATOM 0 HD2 ARG A 26 16.350 6.633 -1.961 1.00 0.00 H new ATOM 0 HD3 ARG A 26 17.581 6.935 -0.750 1.00 0.00 H new ATOM 0 HE ARG A 26 17.533 7.935 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 26 19.637 6.997 -0.798 1.00 0.00 H new ATOM 0 HH12 ARG A 26 20.962 8.039 -1.323 1.00 0.00 H new ATOM 0 HH21 ARG A 26 19.245 9.269 -4.143 1.00 0.00 H new ATOM 0 HH22 ARG A 26 20.742 9.318 -3.206 1.00 0.00 H new ATOM 444 N LYS A 27 19.506 2.754 1.567 1.00 0.00 N ATOM 445 CA LYS A 27 20.077 3.069 2.871 1.00 0.00 C ATOM 446 C LYS A 27 21.478 3.657 2.722 1.00 0.00 C ATOM 447 O LYS A 27 21.606 4.898 2.760 1.00 0.00 O ATOM 448 CB LYS A 27 20.125 1.814 3.747 1.00 0.00 C ATOM 449 CG LYS A 27 19.158 1.855 4.917 1.00 0.00 C ATOM 450 CD LYS A 27 19.819 2.416 6.167 1.00 0.00 C ATOM 451 CE LYS A 27 19.605 3.918 6.285 1.00 0.00 C ATOM 452 NZ LYS A 27 20.846 4.680 5.978 1.00 0.00 N ATOM 453 OXT LYS A 27 22.437 2.869 2.569 1.00 0.00 O ATOM 0 H LYS A 27 19.669 1.796 1.256 1.00 0.00 H new ATOM 0 HA LYS A 27 19.440 3.812 3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.902 0.942 3.132 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.138 1.685 4.128 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.294 2.466 4.655 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.788 0.850 5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.413 1.919 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.887 2.200 6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.812 4.226 5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.271 4.159 7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.876 5.543 6.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.676 4.091 6.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.854 4.939 4.971 1.00 0.00 H new TER 467 LYS A 27