USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 258 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.456 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -2.79! C(o=-2.8!,f=-5.1!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.248) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -161:sc= -3.46! (180deg=-3.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -22.279 8.351 -7.074 1.00 0.00 N ATOM 2 CA ARG A 1 -20.816 8.152 -6.901 1.00 0.00 C ATOM 3 C ARG A 1 -20.508 7.439 -5.588 1.00 0.00 C ATOM 4 O ARG A 1 -20.216 8.077 -4.577 1.00 0.00 O ATOM 5 CB ARG A 1 -20.133 9.521 -6.935 1.00 0.00 C ATOM 6 CG ARG A 1 -19.445 9.826 -8.255 1.00 0.00 C ATOM 7 CD ARG A 1 -17.952 9.550 -8.184 1.00 0.00 C ATOM 8 NE ARG A 1 -17.221 10.209 -9.263 1.00 0.00 N ATOM 9 CZ ARG A 1 -16.988 11.519 -9.310 1.00 0.00 C ATOM 10 NH1 ARG A 1 -17.427 12.312 -8.340 1.00 0.00 N ATOM 11 NH2 ARG A 1 -16.315 12.037 -10.327 1.00 0.00 N ATOM 0 H1 ARG A 1 -22.459 8.838 -7.975 1.00 0.00 H new ATOM 0 H2 ARG A 1 -22.757 7.427 -7.078 1.00 0.00 H new ATOM 0 H3 ARG A 1 -22.646 8.927 -6.290 1.00 0.00 H new ATOM 0 HA ARG A 1 -20.440 7.524 -7.709 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -20.876 10.293 -6.735 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -19.398 9.571 -6.132 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -19.890 9.222 -9.046 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -19.610 10.870 -8.520 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -17.566 9.891 -7.224 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -17.779 8.475 -8.233 1.00 0.00 H new ATOM 0 HE ARG A 1 -16.868 9.631 -10.026 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -17.945 11.918 -7.555 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -17.246 13.315 -8.380 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -15.975 11.432 -11.075 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -16.137 13.041 -10.362 1.00 0.00 H new ATOM 27 N VAL A 2 -20.576 6.112 -5.611 1.00 0.00 N ATOM 28 CA VAL A 2 -20.303 5.311 -4.424 1.00 0.00 C ATOM 29 C VAL A 2 -19.091 4.411 -4.635 1.00 0.00 C ATOM 30 O VAL A 2 -19.182 3.376 -5.296 1.00 0.00 O ATOM 31 CB VAL A 2 -21.516 4.440 -4.040 1.00 0.00 C ATOM 32 CG1 VAL A 2 -21.276 3.739 -2.712 1.00 0.00 C ATOM 33 CG2 VAL A 2 -22.784 5.283 -3.982 1.00 0.00 C ATOM 0 H VAL A 2 -20.818 5.569 -6.440 1.00 0.00 H new ATOM 0 HA VAL A 2 -20.097 6.009 -3.613 1.00 0.00 H new ATOM 0 HB VAL A 2 -21.646 3.678 -4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -22.144 3.130 -2.460 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -20.396 3.101 -2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -21.116 4.483 -1.932 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -23.629 4.651 -3.710 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -22.664 6.070 -3.237 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.967 5.733 -4.958 1.00 0.00 H new ATOM 43 N LYS A 3 -17.956 4.811 -4.070 1.00 0.00 N ATOM 44 CA LYS A 3 -16.724 4.042 -4.197 1.00 0.00 C ATOM 45 C LYS A 3 -16.271 3.518 -2.837 1.00 0.00 C ATOM 46 O LYS A 3 -16.727 3.988 -1.796 1.00 0.00 O ATOM 47 CB LYS A 3 -15.624 4.902 -4.822 1.00 0.00 C ATOM 48 CG LYS A 3 -15.324 4.546 -6.269 1.00 0.00 C ATOM 49 CD LYS A 3 -16.246 5.283 -7.228 1.00 0.00 C ATOM 50 CE LYS A 3 -15.917 4.957 -8.676 1.00 0.00 C ATOM 51 NZ LYS A 3 -17.061 5.251 -9.583 1.00 0.00 N ATOM 0 H LYS A 3 -17.865 5.665 -3.519 1.00 0.00 H new ATOM 0 HA LYS A 3 -16.919 3.190 -4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -15.918 5.950 -4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.713 4.796 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.287 4.793 -6.498 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.435 3.471 -6.411 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -17.281 5.013 -7.019 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.158 6.357 -7.066 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.047 5.534 -8.990 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.648 3.904 -8.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.798 5.016 -10.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.884 4.682 -9.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -17.301 6.261 -9.523 1.00 0.00 H new ATOM 65 N ARG A 4 -15.369 2.542 -2.856 1.00 0.00 N ATOM 66 CA ARG A 4 -14.855 1.956 -1.624 1.00 0.00 C ATOM 67 C ARG A 4 -13.639 1.077 -1.901 1.00 0.00 C ATOM 68 O ARG A 4 -13.763 -0.015 -2.458 1.00 0.00 O ATOM 69 CB ARG A 4 -15.942 1.133 -0.933 1.00 0.00 C ATOM 70 CG ARG A 4 -15.731 0.983 0.565 1.00 0.00 C ATOM 71 CD ARG A 4 -16.912 0.290 1.229 1.00 0.00 C ATOM 72 NE ARG A 4 -17.787 1.237 1.916 1.00 0.00 N ATOM 73 CZ ARG A 4 -18.675 0.887 2.843 1.00 0.00 C ATOM 74 NH1 ARG A 4 -18.812 -0.385 3.196 1.00 0.00 N ATOM 75 NH2 ARG A 4 -19.432 1.811 3.418 1.00 0.00 N ATOM 0 H ARG A 4 -14.980 2.141 -3.709 1.00 0.00 H new ATOM 0 HA ARG A 4 -14.550 2.771 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -16.910 1.603 -1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.980 0.143 -1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -14.822 0.411 0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -15.586 1.966 1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -17.484 -0.252 0.476 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -16.545 -0.448 1.943 1.00 0.00 H new ATOM 0 HE ARG A 4 -17.713 2.224 1.671 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -18.235 -1.101 2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -19.495 -0.646 3.907 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -19.334 2.790 3.150 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -20.113 1.543 4.129 1.00 0.00 H new ATOM 89 N VAL A 5 -12.464 1.559 -1.508 1.00 0.00 N ATOM 90 CA VAL A 5 -11.225 0.816 -1.709 1.00 0.00 C ATOM 91 C VAL A 5 -11.016 -0.192 -0.584 1.00 0.00 C ATOM 92 O VAL A 5 -11.781 -0.223 0.380 1.00 0.00 O ATOM 93 CB VAL A 5 -9.997 1.752 -1.784 1.00 0.00 C ATOM 94 CG1 VAL A 5 -8.915 1.146 -2.665 1.00 0.00 C ATOM 95 CG2 VAL A 5 -10.393 3.132 -2.293 1.00 0.00 C ATOM 0 H VAL A 5 -12.344 2.462 -1.048 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.319 0.294 -2.661 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.597 1.866 -0.776 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.059 1.820 -2.705 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.603 0.187 -2.251 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.307 0.996 -3.671 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.511 3.771 -2.336 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.825 3.042 -3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.127 3.572 -1.618 1.00 0.00 H new ATOM 105 N TRP A 6 -9.982 -1.019 -0.709 1.00 0.00 N ATOM 106 CA TRP A 6 -9.688 -2.025 0.305 1.00 0.00 C ATOM 107 C TRP A 6 -8.952 -1.398 1.490 1.00 0.00 C ATOM 108 O TRP A 6 -7.997 -0.644 1.305 1.00 0.00 O ATOM 109 CB TRP A 6 -8.855 -3.164 -0.287 1.00 0.00 C ATOM 110 CG TRP A 6 -9.240 -3.531 -1.690 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.426 -3.266 -2.311 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.436 -4.235 -2.643 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.407 -3.758 -3.593 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.197 -4.358 -3.821 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.146 -4.772 -2.616 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.710 -4.996 -4.960 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.664 -5.406 -3.747 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.445 -5.511 -4.905 1.00 0.00 C ATOM 0 H TRP A 6 -9.337 -1.012 -1.499 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.635 -2.433 0.658 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.803 -2.878 -0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -8.955 -4.043 0.349 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.258 -2.745 -1.860 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.170 -3.688 -4.266 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.536 -4.693 -1.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.310 -5.081 -5.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.669 -5.827 -3.737 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.039 -6.009 -5.773 1.00 0.00 H new ATOM 129 N PRO A 7 -9.398 -1.684 2.727 1.00 0.00 N ATOM 130 CA PRO A 7 -8.789 -1.132 3.930 1.00 0.00 C ATOM 131 C PRO A 7 -7.636 -1.970 4.478 1.00 0.00 C ATOM 132 O PRO A 7 -6.522 -1.473 4.640 1.00 0.00 O ATOM 133 CB PRO A 7 -9.951 -1.122 4.920 1.00 0.00 C ATOM 134 CG PRO A 7 -10.858 -2.234 4.492 1.00 0.00 C ATOM 135 CD PRO A 7 -10.542 -2.554 3.049 1.00 0.00 C ATOM 0 HA PRO A 7 -8.340 -0.157 3.738 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.598 -1.275 5.940 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.471 -0.164 4.904 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.709 -3.112 5.120 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.902 -1.939 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.290 -3.607 2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.393 -2.349 2.400 1.00 0.00 H new ATOM 143 N LEU A 8 -7.909 -3.237 4.778 1.00 0.00 N ATOM 144 CA LEU A 8 -6.891 -4.126 5.325 1.00 0.00 C ATOM 145 C LEU A 8 -6.157 -4.871 4.220 1.00 0.00 C ATOM 146 O LEU A 8 -4.963 -5.154 4.335 1.00 0.00 O ATOM 147 CB LEU A 8 -7.524 -5.126 6.295 1.00 0.00 C ATOM 148 CG LEU A 8 -8.821 -5.774 5.803 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.823 -7.265 6.102 1.00 0.00 C ATOM 150 CD2 LEU A 8 -10.028 -5.100 6.441 1.00 0.00 C ATOM 0 H LEU A 8 -8.824 -3.669 4.652 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.168 -3.513 5.862 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.800 -5.913 6.506 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.725 -4.617 7.238 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.882 -5.642 4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.753 -7.707 5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.980 -7.738 5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.737 -7.421 7.177 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.942 -5.573 6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.971 -5.201 7.525 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.037 -4.043 6.175 1.00 0.00 H new ATOM 162 N VAL A 9 -6.875 -5.191 3.151 1.00 0.00 N ATOM 163 CA VAL A 9 -6.295 -5.905 2.028 1.00 0.00 C ATOM 164 C VAL A 9 -5.018 -5.230 1.540 1.00 0.00 C ATOM 165 O VAL A 9 -3.935 -5.813 1.591 1.00 0.00 O ATOM 166 CB VAL A 9 -7.290 -6.011 0.862 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.746 -6.926 -0.220 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.647 -6.502 1.354 1.00 0.00 C ATOM 0 H VAL A 9 -7.864 -4.965 3.041 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.052 -6.907 2.382 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.425 -5.018 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.464 -6.989 -1.038 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.804 -6.526 -0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.579 -7.920 0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.336 -6.570 0.512 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.534 -7.485 1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.042 -5.803 2.091 1.00 0.00 H new ATOM 178 N ILE A 10 -5.155 -3.998 1.073 1.00 0.00 N ATOM 179 CA ILE A 10 -4.018 -3.239 0.579 1.00 0.00 C ATOM 180 C ILE A 10 -2.984 -3.029 1.683 1.00 0.00 C ATOM 181 O ILE A 10 -1.781 -3.014 1.424 1.00 0.00 O ATOM 182 CB ILE A 10 -4.453 -1.870 0.012 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.412 -2.069 -1.163 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.242 -1.053 -0.422 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.354 -0.904 -1.377 1.00 0.00 C ATOM 0 H ILE A 10 -6.045 -3.502 1.026 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.570 -3.820 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.968 -1.319 0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.832 -2.229 -2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.997 -2.973 -0.995 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.574 -0.093 -0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.590 -0.886 0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.695 -1.595 -1.194 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.005 -1.114 -2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.960 -0.757 -0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.777 -0.001 -1.577 1.00 0.00 H new ATOM 197 N ARG A 11 -3.464 -2.870 2.914 1.00 0.00 N ATOM 198 CA ARG A 11 -2.588 -2.663 4.061 1.00 0.00 C ATOM 199 C ARG A 11 -1.506 -3.738 4.139 1.00 0.00 C ATOM 200 O ARG A 11 -0.457 -3.531 4.748 1.00 0.00 O ATOM 201 CB ARG A 11 -3.402 -2.648 5.355 1.00 0.00 C ATOM 202 CG ARG A 11 -2.657 -2.042 6.535 1.00 0.00 C ATOM 203 CD ARG A 11 -3.569 -1.174 7.390 1.00 0.00 C ATOM 204 NE ARG A 11 -3.116 0.214 7.436 1.00 0.00 N ATOM 205 CZ ARG A 11 -3.513 1.093 8.353 1.00 0.00 C ATOM 206 NH1 ARG A 11 -4.370 0.733 9.301 1.00 0.00 N ATOM 207 NH2 ARG A 11 -3.052 2.336 8.323 1.00 0.00 N ATOM 0 H ARG A 11 -4.458 -2.881 3.142 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.098 -1.698 3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.322 -2.087 5.190 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.692 -3.669 5.604 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.234 -2.839 7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.822 -1.444 6.170 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.583 -1.212 6.992 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.609 -1.576 8.402 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.457 0.528 6.724 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.728 -0.222 9.329 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.671 1.411 10.001 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.393 2.618 7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.356 3.010 9.026 1.00 0.00 H new ATOM 221 N THR A 12 -1.760 -4.881 3.508 1.00 0.00 N ATOM 222 CA THR A 12 -0.799 -5.974 3.499 1.00 0.00 C ATOM 223 C THR A 12 0.281 -5.692 2.472 1.00 0.00 C ATOM 224 O THR A 12 1.474 -5.712 2.778 1.00 0.00 O ATOM 225 CB THR A 12 -1.495 -7.299 3.183 1.00 0.00 C ATOM 226 OG1 THR A 12 -2.771 -7.355 3.797 1.00 0.00 O ATOM 227 CG2 THR A 12 -0.712 -8.511 3.643 1.00 0.00 C ATOM 0 H THR A 12 -2.622 -5.072 2.998 1.00 0.00 H new ATOM 0 HA THR A 12 -0.345 -6.054 4.487 1.00 0.00 H new ATOM 0 HB THR A 12 -1.577 -7.329 2.097 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.423 -6.880 3.240 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.261 -9.417 3.388 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.260 -8.525 3.150 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.570 -8.464 4.723 1.00 0.00 H new ATOM 235 N VAL A 13 -0.154 -5.404 1.254 1.00 0.00 N ATOM 236 CA VAL A 13 0.757 -5.086 0.173 1.00 0.00 C ATOM 237 C VAL A 13 1.575 -3.853 0.529 1.00 0.00 C ATOM 238 O VAL A 13 2.745 -3.741 0.165 1.00 0.00 O ATOM 239 CB VAL A 13 -0.001 -4.825 -1.141 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.974 -4.622 -2.292 1.00 0.00 C ATOM 241 CG2 VAL A 13 -0.963 -5.964 -1.439 1.00 0.00 C ATOM 0 H VAL A 13 -1.140 -5.385 0.992 1.00 0.00 H new ATOM 0 HA VAL A 13 1.415 -5.943 0.031 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.583 -3.911 -1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.418 -4.439 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.615 -3.767 -2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.588 -5.515 -2.411 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.489 -5.761 -2.372 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.406 -6.896 -1.532 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.685 -6.053 -0.627 1.00 0.00 H new ATOM 251 N ILE A 14 0.940 -2.930 1.247 1.00 0.00 N ATOM 252 CA ILE A 14 1.598 -1.703 1.661 1.00 0.00 C ATOM 253 C ILE A 14 2.798 -2.006 2.551 1.00 0.00 C ATOM 254 O ILE A 14 3.866 -1.413 2.399 1.00 0.00 O ATOM 255 CB ILE A 14 0.625 -0.762 2.408 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.511 -0.329 1.483 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.361 0.458 2.949 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.762 0.096 2.222 1.00 0.00 C ATOM 0 H ILE A 14 -0.030 -3.013 1.552 1.00 0.00 H new ATOM 0 HA ILE A 14 1.939 -1.200 0.756 1.00 0.00 H new ATOM 0 HB ILE A 14 0.201 -1.308 3.251 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.167 0.497 0.861 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.757 -1.152 0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.657 1.106 3.471 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.139 0.136 3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.814 1.006 2.123 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.527 0.390 1.503 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.130 -0.736 2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.531 0.940 2.872 1.00 0.00 H new ATOM 270 N ALA A 15 2.613 -2.934 3.481 1.00 0.00 N ATOM 271 CA ALA A 15 3.677 -3.320 4.399 1.00 0.00 C ATOM 272 C ALA A 15 4.683 -4.260 3.735 1.00 0.00 C ATOM 273 O ALA A 15 5.651 -4.685 4.366 1.00 0.00 O ATOM 274 CB ALA A 15 3.088 -3.971 5.641 1.00 0.00 C ATOM 0 H ALA A 15 1.735 -3.434 3.620 1.00 0.00 H new ATOM 0 HA ALA A 15 4.211 -2.415 4.687 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.893 -4.255 6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.424 -3.266 6.141 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.525 -4.859 5.354 1.00 0.00 H new ATOM 280 N GLY A 16 4.451 -4.589 2.464 1.00 0.00 N ATOM 281 CA GLY A 16 5.351 -5.480 1.757 1.00 0.00 C ATOM 282 C GLY A 16 5.995 -4.837 0.542 1.00 0.00 C ATOM 283 O GLY A 16 6.956 -5.372 -0.010 1.00 0.00 O ATOM 0 H GLY A 16 3.659 -4.255 1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.132 -5.815 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.801 -6.367 1.442 1.00 0.00 H new ATOM 287 N TYR A 17 5.468 -3.690 0.118 1.00 0.00 N ATOM 288 CA TYR A 17 6.010 -2.992 -1.046 1.00 0.00 C ATOM 289 C TYR A 17 6.135 -1.495 -0.787 1.00 0.00 C ATOM 290 O TYR A 17 7.195 -0.906 -0.996 1.00 0.00 O ATOM 291 CB TYR A 17 5.125 -3.242 -2.271 1.00 0.00 C ATOM 292 CG TYR A 17 5.836 -3.964 -3.393 1.00 0.00 C ATOM 293 CD1 TYR A 17 6.469 -5.181 -3.169 1.00 0.00 C ATOM 294 CD2 TYR A 17 5.874 -3.429 -4.675 1.00 0.00 C ATOM 295 CE1 TYR A 17 7.121 -5.844 -4.193 1.00 0.00 C ATOM 296 CE2 TYR A 17 6.523 -4.087 -5.703 1.00 0.00 C ATOM 297 CZ TYR A 17 7.144 -5.293 -5.456 1.00 0.00 C ATOM 298 OH TYR A 17 7.791 -5.951 -6.477 1.00 0.00 O ATOM 0 H TYR A 17 4.673 -3.227 0.559 1.00 0.00 H new ATOM 0 HA TYR A 17 7.008 -3.385 -1.238 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.256 -3.825 -1.968 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.754 -2.287 -2.642 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.452 -5.616 -2.180 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.389 -2.484 -4.871 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.609 -6.788 -4.004 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.544 -3.659 -6.694 1.00 0.00 H new ATOM 0 HH TYR A 17 7.713 -5.430 -7.303 1.00 0.00 H new ATOM 308 N ASN A 18 5.048 -0.886 -0.335 1.00 0.00 N ATOM 309 CA ASN A 18 5.030 0.543 -0.050 1.00 0.00 C ATOM 310 C ASN A 18 6.086 0.914 0.989 1.00 0.00 C ATOM 311 O ASN A 18 6.491 2.073 1.087 1.00 0.00 O ATOM 312 CB ASN A 18 3.645 0.966 0.437 1.00 0.00 C ATOM 313 CG ASN A 18 2.681 1.219 -0.707 1.00 0.00 C ATOM 314 OD1 ASN A 18 2.327 2.362 -0.993 1.00 0.00 O ATOM 315 ND2 ASN A 18 2.253 0.150 -1.367 1.00 0.00 N ATOM 0 H ASN A 18 4.163 -1.361 -0.157 1.00 0.00 H new ATOM 0 HA ASN A 18 5.263 1.073 -0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.239 0.190 1.086 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.735 1.870 1.039 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.604 0.258 -2.146 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.573 -0.779 -1.095 1.00 0.00 H new ATOM 322 N LEU A 19 6.530 -0.073 1.763 1.00 0.00 N ATOM 323 CA LEU A 19 7.539 0.153 2.794 1.00 0.00 C ATOM 324 C LEU A 19 8.776 0.840 2.215 1.00 0.00 C ATOM 325 O LEU A 19 9.534 1.483 2.941 1.00 0.00 O ATOM 326 CB LEU A 19 7.936 -1.172 3.448 1.00 0.00 C ATOM 327 CG LEU A 19 7.096 -1.570 4.663 1.00 0.00 C ATOM 328 CD1 LEU A 19 7.566 -2.905 5.222 1.00 0.00 C ATOM 329 CD2 LEU A 19 7.160 -0.491 5.732 1.00 0.00 C ATOM 0 H LEU A 19 6.206 -1.038 1.696 1.00 0.00 H new ATOM 0 HA LEU A 19 7.105 0.809 3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.866 -1.964 2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.981 -1.111 3.752 1.00 0.00 H new ATOM 0 HG LEU A 19 6.059 -1.677 4.345 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.957 -3.172 6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.468 -3.675 4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.610 -2.825 5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.557 -0.791 6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.194 -0.352 6.047 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.775 0.445 5.328 1.00 0.00 H new ATOM 341 N TYR A 20 8.977 0.696 0.909 1.00 0.00 N ATOM 342 CA TYR A 20 10.121 1.305 0.242 1.00 0.00 C ATOM 343 C TYR A 20 9.668 2.159 -0.940 1.00 0.00 C ATOM 344 O TYR A 20 9.971 3.351 -1.010 1.00 0.00 O ATOM 345 CB TYR A 20 11.094 0.223 -0.234 1.00 0.00 C ATOM 346 CG TYR A 20 12.501 0.400 0.290 1.00 0.00 C ATOM 347 CD1 TYR A 20 12.856 -0.055 1.553 1.00 0.00 C ATOM 348 CD2 TYR A 20 13.475 1.024 -0.481 1.00 0.00 C ATOM 349 CE1 TYR A 20 14.141 0.106 2.035 1.00 0.00 C ATOM 350 CE2 TYR A 20 14.764 1.188 -0.006 1.00 0.00 C ATOM 351 CZ TYR A 20 15.090 0.727 1.252 1.00 0.00 C ATOM 352 OH TYR A 20 16.371 0.890 1.730 1.00 0.00 O ATOM 0 H TYR A 20 8.363 0.163 0.293 1.00 0.00 H new ATOM 0 HA TYR A 20 10.630 1.950 0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 20 10.720 -0.752 0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.119 0.222 -1.324 1.00 0.00 H new ATOM 0 HD1 TYR A 20 12.115 -0.543 2.169 1.00 0.00 H new ATOM 0 HD2 TYR A 20 13.221 1.386 -1.466 1.00 0.00 H new ATOM 0 HE1 TYR A 20 14.400 -0.253 3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.510 1.674 -0.617 1.00 0.00 H new ATOM 0 HH TYR A 20 16.917 1.345 1.055 1.00 0.00 H new ATOM 362 N ARG A 21 8.946 1.539 -1.866 1.00 0.00 N ATOM 363 CA ARG A 21 8.455 2.231 -3.049 1.00 0.00 C ATOM 364 C ARG A 21 7.593 3.432 -2.673 1.00 0.00 C ATOM 365 O ARG A 21 7.576 4.440 -3.381 1.00 0.00 O ATOM 366 CB ARG A 21 7.651 1.270 -3.928 1.00 0.00 C ATOM 367 CG ARG A 21 7.635 1.660 -5.398 1.00 0.00 C ATOM 368 CD ARG A 21 8.375 0.645 -6.255 1.00 0.00 C ATOM 369 NE ARG A 21 7.465 -0.315 -6.877 1.00 0.00 N ATOM 370 CZ ARG A 21 6.737 -0.053 -7.959 1.00 0.00 C ATOM 371 NH1 ARG A 21 6.804 1.138 -8.543 1.00 0.00 N ATOM 372 NH2 ARG A 21 5.937 -0.984 -8.461 1.00 0.00 N ATOM 0 H ARG A 21 8.687 0.553 -1.819 1.00 0.00 H new ATOM 0 HA ARG A 21 9.319 2.594 -3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.067 0.267 -3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.626 1.226 -3.561 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.604 1.744 -5.741 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.092 2.642 -5.519 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.937 1.166 -7.030 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.100 0.111 -5.640 1.00 0.00 H new ATOM 0 HE ARG A 21 7.383 -1.241 -6.456 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.417 1.859 -8.162 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.243 1.332 -9.372 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.880 -1.901 -8.017 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.379 -0.783 -9.291 1.00 0.00 H new ATOM 386 N ALA A 22 6.874 3.321 -1.561 1.00 0.00 N ATOM 387 CA ALA A 22 6.009 4.400 -1.101 1.00 0.00 C ATOM 388 C ALA A 22 6.753 5.351 -0.171 1.00 0.00 C ATOM 389 O ALA A 22 6.692 6.570 -0.337 1.00 0.00 O ATOM 390 CB ALA A 22 4.780 3.833 -0.407 1.00 0.00 C ATOM 0 H ALA A 22 6.873 2.495 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 22 5.691 4.969 -1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.143 4.651 -0.069 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.225 3.206 -1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.090 3.236 0.451 1.00 0.00 H new ATOM 396 N ILE A 23 7.453 4.790 0.810 1.00 0.00 N ATOM 397 CA ILE A 23 8.203 5.593 1.766 1.00 0.00 C ATOM 398 C ILE A 23 9.147 6.558 1.055 1.00 0.00 C ATOM 399 O ILE A 23 9.276 7.717 1.446 1.00 0.00 O ATOM 400 CB ILE A 23 9.014 4.707 2.735 1.00 0.00 C ATOM 401 CG1 ILE A 23 8.089 3.726 3.457 1.00 0.00 C ATOM 402 CG2 ILE A 23 9.769 5.566 3.741 1.00 0.00 C ATOM 403 CD1 ILE A 23 6.967 4.400 4.218 1.00 0.00 C ATOM 0 H ILE A 23 7.516 3.783 0.963 1.00 0.00 H new ATOM 0 HA ILE A 23 7.473 6.165 2.339 1.00 0.00 H new ATOM 0 HB ILE A 23 9.741 4.138 2.156 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.661 3.039 2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.679 3.127 4.151 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.335 4.924 4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.453 6.229 3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.060 6.161 4.316 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.352 3.643 4.705 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.387 5.066 4.972 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.353 4.977 3.526 1.00 0.00 H new ATOM 415 N LYS A 24 9.802 6.069 0.008 1.00 0.00 N ATOM 416 CA LYS A 24 10.732 6.881 -0.762 1.00 0.00 C ATOM 417 C LYS A 24 10.058 8.151 -1.271 1.00 0.00 C ATOM 418 O LYS A 24 10.699 9.191 -1.417 1.00 0.00 O ATOM 419 CB LYS A 24 11.290 6.078 -1.938 1.00 0.00 C ATOM 420 CG LYS A 24 10.228 5.653 -2.941 1.00 0.00 C ATOM 421 CD LYS A 24 10.837 4.895 -4.108 1.00 0.00 C ATOM 422 CE LYS A 24 11.219 5.833 -5.242 1.00 0.00 C ATOM 423 NZ LYS A 24 12.653 6.230 -5.175 1.00 0.00 N ATOM 0 H LYS A 24 9.704 5.110 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 24 11.553 7.168 -0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.044 6.675 -2.450 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.793 5.190 -1.555 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.488 5.026 -2.445 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.703 6.533 -3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.720 4.352 -3.770 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.127 4.153 -4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.021 5.347 -6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.593 6.725 -5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.736 7.257 -5.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.040 5.978 -4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.186 5.733 -5.917 1.00 0.00 H new ATOM 437 N LYS A 25 8.759 8.058 -1.541 1.00 0.00 N ATOM 438 CA LYS A 25 7.995 9.197 -2.034 1.00 0.00 C ATOM 439 C LYS A 25 7.044 9.722 -0.963 1.00 0.00 C ATOM 440 O LYS A 25 5.972 10.241 -1.272 1.00 0.00 O ATOM 441 CB LYS A 25 7.206 8.805 -3.284 1.00 0.00 C ATOM 442 CG LYS A 25 7.997 8.946 -4.574 1.00 0.00 C ATOM 443 CD LYS A 25 7.259 8.326 -5.750 1.00 0.00 C ATOM 444 CE LYS A 25 6.508 9.375 -6.554 1.00 0.00 C ATOM 445 NZ LYS A 25 5.589 8.760 -7.550 1.00 0.00 N ATOM 0 H LYS A 25 8.214 7.204 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 25 8.698 9.990 -2.289 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.873 7.772 -3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.311 9.424 -3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.183 10.001 -4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.970 8.467 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.970 7.811 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.558 7.575 -5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.937 10.010 -5.877 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.222 10.018 -7.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.096 9.509 -8.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.137 8.174 -8.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.891 8.167 -7.058 1.00 0.00 H new ATOM 459 N LYS A 26 7.443 9.581 0.296 1.00 0.00 N ATOM 460 CA LYS A 26 6.625 10.041 1.413 1.00 0.00 C ATOM 461 C LYS A 26 7.304 11.193 2.147 1.00 0.00 C ATOM 462 O LYS A 26 8.153 10.918 3.021 1.00 0.00 O ATOM 463 CB LYS A 26 6.356 8.890 2.384 1.00 0.00 C ATOM 464 CG LYS A 26 5.005 8.979 3.074 1.00 0.00 C ATOM 465 CD LYS A 26 3.910 8.324 2.247 1.00 0.00 C ATOM 466 CE LYS A 26 3.480 6.993 2.843 1.00 0.00 C ATOM 467 NZ LYS A 26 4.647 6.158 3.241 1.00 0.00 N ATOM 468 OXT LYS A 26 6.980 12.360 1.842 1.00 0.00 O ATOM 0 H LYS A 26 8.327 9.152 0.569 1.00 0.00 H new ATOM 0 HA LYS A 26 5.676 10.398 1.013 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.416 7.947 1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.141 8.873 3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.062 8.497 4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.753 10.025 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.050 8.991 2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.266 8.169 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.849 7.172 3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.875 6.449 2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.348 5.166 3.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.388 6.229 2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.020 6.495 4.151 1.00 0.00 H new TER 482 LYS A 26