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+ 136:sc= -0.177 (180deg=-0.8) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -73:sc= 0.775 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -4.71! C(o=-4.7!,f=-4.8!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.127 (180deg=-0.662) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.350 8.034 -11.267 1.00 0.00 N ATOM 2 CA ARG A 1 -12.024 6.653 -10.825 1.00 0.00 C ATOM 3 C ARG A 1 -12.093 6.531 -9.306 1.00 0.00 C ATOM 4 O ARG A 1 -11.876 7.504 -8.585 1.00 0.00 O ATOM 5 CB ARG A 1 -10.618 6.303 -11.319 1.00 0.00 C ATOM 6 CG ARG A 1 -9.535 7.222 -10.775 1.00 0.00 C ATOM 7 CD ARG A 1 -9.115 6.823 -9.369 1.00 0.00 C ATOM 8 NE ARG A 1 -7.663 6.809 -9.215 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.923 7.904 -9.061 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.494 9.102 -9.043 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.609 7.802 -8.925 1.00 0.00 N ATOM 0 H1 ARG A 1 -11.674 8.333 -11.999 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.314 8.055 -11.657 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.291 8.681 -10.455 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.754 5.960 -11.244 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -10.388 5.276 -11.035 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.604 6.344 -12.408 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.668 7.195 -11.436 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.899 8.250 -10.769 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.549 7.518 -8.650 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.514 5.835 -9.138 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.188 5.906 -9.226 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.505 9.187 -9.148 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.922 9.938 -8.925 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.165 6.884 -8.938 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.042 8.642 -8.807 1.00 0.00 H new ATOM 27 N VAL A 2 -12.397 5.328 -8.828 1.00 0.00 N ATOM 28 CA VAL A 2 -12.495 5.080 -7.395 1.00 0.00 C ATOM 29 C VAL A 2 -11.112 4.978 -6.758 1.00 0.00 C ATOM 30 O VAL A 2 -10.152 4.553 -7.401 1.00 0.00 O ATOM 31 CB VAL A 2 -13.277 3.787 -7.098 1.00 0.00 C ATOM 32 CG1 VAL A 2 -14.729 3.928 -7.529 1.00 0.00 C ATOM 33 CG2 VAL A 2 -12.622 2.596 -7.783 1.00 0.00 C ATOM 0 H VAL A 2 -12.579 4.512 -9.412 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.031 5.927 -6.966 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.258 3.613 -6.022 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.265 3.004 -7.311 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.191 4.752 -6.986 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.773 4.129 -8.599 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.189 1.692 -7.561 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.606 2.759 -8.861 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.601 2.483 -7.418 1.00 0.00 H new ATOM 43 N LYS A 3 -11.020 5.370 -5.493 1.00 0.00 N ATOM 44 CA LYS A 3 -9.756 5.322 -4.768 1.00 0.00 C ATOM 45 C LYS A 3 -9.817 4.301 -3.636 1.00 0.00 C ATOM 46 O LYS A 3 -9.016 3.370 -3.582 1.00 0.00 O ATOM 47 CB LYS A 3 -9.411 6.704 -4.210 1.00 0.00 C ATOM 48 CG LYS A 3 -7.926 7.028 -4.264 1.00 0.00 C ATOM 49 CD LYS A 3 -7.687 8.496 -4.576 1.00 0.00 C ATOM 50 CE LYS A 3 -6.204 8.805 -4.700 1.00 0.00 C ATOM 51 NZ LYS A 3 -5.922 10.257 -4.535 1.00 0.00 N ATOM 0 H LYS A 3 -11.806 5.725 -4.948 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.976 5.016 -5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.960 7.461 -4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.750 6.764 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.463 6.778 -3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.445 6.411 -5.023 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.193 8.759 -5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.124 9.112 -3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.652 8.241 -3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.845 8.474 -5.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.900 10.425 -4.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.428 10.794 -5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.241 10.568 -3.595 1.00 0.00 H new ATOM 65 N ARG A 4 -10.778 4.484 -2.736 1.00 0.00 N ATOM 66 CA ARG A 4 -10.945 3.578 -1.605 1.00 0.00 C ATOM 67 C ARG A 4 -11.739 2.341 -2.014 1.00 0.00 C ATOM 68 O ARG A 4 -12.908 2.436 -2.385 1.00 0.00 O ATOM 69 CB ARG A 4 -11.651 4.293 -0.450 1.00 0.00 C ATOM 70 CG ARG A 4 -10.694 4.893 0.570 1.00 0.00 C ATOM 71 CD ARG A 4 -11.095 4.540 1.995 1.00 0.00 C ATOM 72 NE ARG A 4 -10.026 3.844 2.706 1.00 0.00 N ATOM 73 CZ ARG A 4 -10.063 3.558 4.006 1.00 0.00 C ATOM 74 NH1 ARG A 4 -11.112 3.908 4.739 1.00 0.00 N ATOM 75 NH2 ARG A 4 -9.048 2.920 4.574 1.00 0.00 N ATOM 0 H ARG A 4 -11.451 5.249 -2.768 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.955 3.261 -1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -12.281 5.085 -0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -12.311 3.587 0.054 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.684 4.533 0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.673 5.977 0.456 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.357 5.450 2.534 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.986 3.913 1.976 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.202 3.560 2.175 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.895 4.399 4.307 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.135 3.687 5.734 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.239 2.649 4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.076 2.701 5.570 1.00 0.00 H new ATOM 89 N VAL A 5 -11.093 1.182 -1.944 1.00 0.00 N ATOM 90 CA VAL A 5 -11.737 -0.075 -2.306 1.00 0.00 C ATOM 91 C VAL A 5 -11.595 -1.103 -1.189 1.00 0.00 C ATOM 92 O VAL A 5 -12.581 -1.503 -0.570 1.00 0.00 O ATOM 93 CB VAL A 5 -11.148 -0.657 -3.605 1.00 0.00 C ATOM 94 CG1 VAL A 5 -12.025 -1.783 -4.133 1.00 0.00 C ATOM 95 CG2 VAL A 5 -10.985 0.432 -4.656 1.00 0.00 C ATOM 0 H VAL A 5 -10.124 1.087 -1.640 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.793 0.144 -2.464 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.163 -1.066 -3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.592 -2.181 -5.051 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.087 -2.576 -3.388 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.024 -1.400 -4.339 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.568 0.000 -5.566 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.957 0.873 -4.877 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.313 1.204 -4.279 1.00 0.00 H new ATOM 105 N TRP A 6 -10.361 -1.526 -0.932 1.00 0.00 N ATOM 106 CA TRP A 6 -10.089 -2.505 0.116 1.00 0.00 C ATOM 107 C TRP A 6 -9.482 -1.825 1.342 1.00 0.00 C ATOM 108 O TRP A 6 -8.677 -0.904 1.212 1.00 0.00 O ATOM 109 CB TRP A 6 -9.144 -3.593 -0.398 1.00 0.00 C ATOM 110 CG TRP A 6 -9.383 -3.968 -1.830 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.566 -3.906 -2.505 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.414 -4.463 -2.759 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.393 -4.335 -3.799 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.080 -4.681 -3.980 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.047 -4.743 -2.679 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.425 -5.165 -5.109 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.397 -5.224 -3.800 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.086 -5.432 -5.002 1.00 0.00 C ATOM 0 H TRP A 6 -9.533 -1.206 -1.435 1.00 0.00 H new ATOM 0 HA TRP A 6 -11.034 -2.967 0.403 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.115 -3.251 -0.288 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.253 -4.481 0.225 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.502 -3.569 -2.084 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.123 -4.387 -4.509 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.508 -4.586 -1.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.954 -5.324 -6.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.341 -5.443 -3.748 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -6.551 -5.810 -5.861 1.00 0.00 H new ATOM 129 N PRO A 7 -9.871 -2.258 2.555 1.00 0.00 N ATOM 130 CA PRO A 7 -9.375 -1.675 3.795 1.00 0.00 C ATOM 131 C PRO A 7 -8.104 -2.342 4.322 1.00 0.00 C ATOM 132 O PRO A 7 -7.082 -1.681 4.507 1.00 0.00 O ATOM 133 CB PRO A 7 -10.537 -1.904 4.758 1.00 0.00 C ATOM 134 CG PRO A 7 -11.234 -3.134 4.264 1.00 0.00 C ATOM 135 CD PRO A 7 -10.842 -3.335 2.816 1.00 0.00 C ATOM 0 HA PRO A 7 -9.089 -0.632 3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.179 -2.040 5.779 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.212 -1.048 4.768 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.950 -4.001 4.861 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.315 -3.024 4.356 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.400 -4.318 2.655 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.706 -3.262 2.155 1.00 0.00 H new ATOM 143 N LEU A 8 -8.173 -3.644 4.579 1.00 0.00 N ATOM 144 CA LEU A 8 -7.027 -4.379 5.102 1.00 0.00 C ATOM 145 C LEU A 8 -6.211 -5.006 3.980 1.00 0.00 C ATOM 146 O LEU A 8 -4.996 -5.164 4.097 1.00 0.00 O ATOM 147 CB LEU A 8 -7.491 -5.465 6.074 1.00 0.00 C ATOM 148 CG LEU A 8 -8.433 -6.511 5.470 1.00 0.00 C ATOM 149 CD1 LEU A 8 -7.659 -7.763 5.081 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.547 -6.855 6.449 1.00 0.00 C ATOM 0 H LEU A 8 -9.008 -4.211 4.434 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.391 -3.669 5.631 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.614 -5.974 6.473 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.993 -4.988 6.916 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.883 -6.091 4.571 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.343 -8.496 4.654 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.897 -7.506 4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.182 -8.185 5.965 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.206 -7.599 6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.115 -7.256 7.366 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.119 -5.956 6.680 1.00 0.00 H new ATOM 162 N VAL A 9 -6.885 -5.367 2.894 1.00 0.00 N ATOM 163 CA VAL A 9 -6.223 -5.982 1.754 1.00 0.00 C ATOM 164 C VAL A 9 -5.002 -5.180 1.320 1.00 0.00 C ATOM 165 O VAL A 9 -3.885 -5.698 1.284 1.00 0.00 O ATOM 166 CB VAL A 9 -7.185 -6.120 0.563 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.548 -6.944 -0.542 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.504 -6.737 1.006 1.00 0.00 C ATOM 0 H VAL A 9 -7.891 -5.243 2.781 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.900 -6.973 2.072 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.392 -5.124 0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.243 -7.032 -1.377 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.634 -6.455 -0.880 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.309 -7.938 -0.163 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.170 -6.826 0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.320 -7.726 1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.967 -6.102 1.761 1.00 0.00 H new ATOM 178 N ILE A 10 -5.224 -3.916 0.988 1.00 0.00 N ATOM 179 CA ILE A 10 -4.151 -3.041 0.555 1.00 0.00 C ATOM 180 C ILE A 10 -3.167 -2.770 1.689 1.00 0.00 C ATOM 181 O ILE A 10 -1.956 -2.729 1.478 1.00 0.00 O ATOM 182 CB ILE A 10 -4.696 -1.700 0.022 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.734 -1.949 -1.076 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.563 -0.829 -0.505 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.711 -0.808 -1.254 1.00 0.00 C ATOM 0 H ILE A 10 -6.143 -3.475 1.012 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.631 -3.556 -0.253 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.177 -1.172 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.218 -2.125 -2.020 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.288 -2.858 -0.842 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.970 0.112 -0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.856 -0.627 0.299 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.052 -1.348 -1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.416 -1.054 -2.048 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.254 -0.646 -0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.167 0.099 -1.520 1.00 0.00 H new ATOM 197 N ARG A 11 -3.700 -2.581 2.891 1.00 0.00 N ATOM 198 CA ARG A 11 -2.877 -2.307 4.060 1.00 0.00 C ATOM 199 C ARG A 11 -1.834 -3.399 4.283 1.00 0.00 C ATOM 200 O ARG A 11 -0.829 -3.179 4.959 1.00 0.00 O ATOM 201 CB ARG A 11 -3.754 -2.163 5.306 1.00 0.00 C ATOM 202 CG ARG A 11 -3.003 -1.648 6.522 1.00 0.00 C ATOM 203 CD ARG A 11 -3.117 -0.137 6.649 1.00 0.00 C ATOM 204 NE ARG A 11 -2.623 0.343 7.937 1.00 0.00 N ATOM 205 CZ ARG A 11 -1.333 0.497 8.225 1.00 0.00 C ATOM 206 NH1 ARG A 11 -0.406 0.211 7.320 1.00 0.00 N ATOM 207 NH2 ARG A 11 -0.970 0.940 9.422 1.00 0.00 N ATOM 0 H ARG A 11 -4.702 -2.613 3.080 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.350 -1.370 3.878 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.578 -1.485 5.084 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.194 -3.131 5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.398 -2.121 7.422 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.953 -1.930 6.448 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.554 0.338 5.845 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.159 0.159 6.527 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.307 0.574 8.658 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.681 -0.129 6.398 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.581 0.331 7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.680 1.162 10.120 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.019 1.058 9.644 1.00 0.00 H new ATOM 221 N THR A 12 -2.069 -4.572 3.704 1.00 0.00 N ATOM 222 CA THR A 12 -1.138 -5.684 3.835 1.00 0.00 C ATOM 223 C THR A 12 -0.024 -5.533 2.816 1.00 0.00 C ATOM 224 O THR A 12 1.160 -5.605 3.146 1.00 0.00 O ATOM 225 CB THR A 12 -1.857 -7.019 3.639 1.00 0.00 C ATOM 226 OG1 THR A 12 -2.191 -7.213 2.275 1.00 0.00 O ATOM 227 CG2 THR A 12 -3.131 -7.138 4.445 1.00 0.00 C ATOM 0 H THR A 12 -2.895 -4.776 3.141 1.00 0.00 H new ATOM 0 HA THR A 12 -0.714 -5.673 4.839 1.00 0.00 H new ATOM 0 HB THR A 12 -1.156 -7.778 3.986 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.934 -6.621 2.033 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.590 -8.109 4.259 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.900 -7.043 5.506 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.822 -6.348 4.152 1.00 0.00 H new ATOM 235 N VAL A 13 -0.420 -5.302 1.572 1.00 0.00 N ATOM 236 CA VAL A 13 0.524 -5.111 0.492 1.00 0.00 C ATOM 237 C VAL A 13 1.402 -3.902 0.772 1.00 0.00 C ATOM 238 O VAL A 13 2.582 -3.877 0.418 1.00 0.00 O ATOM 239 CB VAL A 13 -0.194 -4.906 -0.853 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.809 -4.868 -1.997 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.230 -5.996 -1.079 1.00 0.00 C ATOM 0 H VAL A 13 -1.398 -5.243 1.289 1.00 0.00 H new ATOM 0 HA VAL A 13 1.136 -6.011 0.428 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.711 -3.947 -0.823 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.281 -4.722 -2.939 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.507 -4.046 -1.841 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.358 -5.809 -2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.727 -5.833 -2.035 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.739 -6.969 -1.086 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.968 -5.968 -0.277 1.00 0.00 H new ATOM 251 N ILE A 14 0.811 -2.893 1.408 1.00 0.00 N ATOM 252 CA ILE A 14 1.528 -1.677 1.736 1.00 0.00 C ATOM 253 C ILE A 14 2.512 -1.906 2.881 1.00 0.00 C ATOM 254 O ILE A 14 3.617 -1.363 2.884 1.00 0.00 O ATOM 255 CB ILE A 14 0.565 -0.533 2.113 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.401 -0.252 0.962 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.342 0.727 2.473 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.663 0.462 1.394 1.00 0.00 C ATOM 0 H ILE A 14 -0.165 -2.900 1.704 1.00 0.00 H new ATOM 0 HA ILE A 14 2.081 -1.389 0.842 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.011 -0.841 2.985 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.108 0.350 0.210 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.671 -1.195 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.644 1.522 2.736 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.995 0.522 3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.944 1.040 1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.302 0.629 0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.195 -0.148 2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.403 1.421 1.843 1.00 0.00 H new ATOM 270 N ALA A 15 2.103 -2.714 3.851 1.00 0.00 N ATOM 271 CA ALA A 15 2.947 -3.013 5.001 1.00 0.00 C ATOM 272 C ALA A 15 3.908 -4.165 4.709 1.00 0.00 C ATOM 273 O ALA A 15 4.626 -4.622 5.597 1.00 0.00 O ATOM 274 CB ALA A 15 2.087 -3.339 6.213 1.00 0.00 C ATOM 0 H ALA A 15 1.193 -3.174 3.864 1.00 0.00 H new ATOM 0 HA ALA A 15 3.546 -2.127 5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.729 -3.561 7.066 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.452 -2.485 6.449 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.463 -4.205 5.994 1.00 0.00 H new ATOM 280 N GLY A 16 3.916 -4.635 3.462 1.00 0.00 N ATOM 281 CA GLY A 16 4.795 -5.731 3.094 1.00 0.00 C ATOM 282 C GLY A 16 5.607 -5.453 1.842 1.00 0.00 C ATOM 283 O GLY A 16 6.656 -6.064 1.634 1.00 0.00 O ATOM 0 H GLY A 16 3.333 -4.278 2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.474 -5.937 3.921 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.199 -6.630 2.940 1.00 0.00 H new ATOM 287 N TYR A 17 5.128 -4.541 1.001 1.00 0.00 N ATOM 288 CA TYR A 17 5.826 -4.207 -0.237 1.00 0.00 C ATOM 289 C TYR A 17 6.234 -2.736 -0.273 1.00 0.00 C ATOM 290 O TYR A 17 7.238 -2.380 -0.891 1.00 0.00 O ATOM 291 CB TYR A 17 4.946 -4.532 -1.444 1.00 0.00 C ATOM 292 CG TYR A 17 4.668 -6.011 -1.607 1.00 0.00 C ATOM 293 CD1 TYR A 17 5.619 -6.859 -2.160 1.00 0.00 C ATOM 294 CD2 TYR A 17 3.456 -6.556 -1.207 1.00 0.00 C ATOM 295 CE1 TYR A 17 5.369 -8.210 -2.310 1.00 0.00 C ATOM 296 CE2 TYR A 17 3.198 -7.907 -1.353 1.00 0.00 C ATOM 297 CZ TYR A 17 4.157 -8.729 -1.904 1.00 0.00 C ATOM 298 OH TYR A 17 3.904 -10.074 -2.050 1.00 0.00 O ATOM 0 H TYR A 17 4.263 -4.022 1.153 1.00 0.00 H new ATOM 0 HA TYR A 17 6.734 -4.809 -0.277 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.999 -4.001 -1.347 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.429 -4.159 -2.347 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.569 -6.456 -2.478 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.702 -5.915 -0.775 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.119 -8.856 -2.743 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.250 -8.316 -1.037 1.00 0.00 H new ATOM 0 HH TYR A 17 3.006 -10.276 -1.714 1.00 0.00 H new ATOM 308 N ASN A 18 5.454 -1.883 0.385 1.00 0.00 N ATOM 309 CA ASN A 18 5.747 -0.454 0.414 1.00 0.00 C ATOM 310 C ASN A 18 6.755 -0.106 1.510 1.00 0.00 C ATOM 311 O ASN A 18 7.046 1.067 1.743 1.00 0.00 O ATOM 312 CB ASN A 18 4.459 0.349 0.615 1.00 0.00 C ATOM 313 CG ASN A 18 4.001 1.034 -0.657 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.199 0.521 -1.758 1.00 0.00 O ATOM 315 ND2 ASN A 18 3.387 2.203 -0.513 1.00 0.00 N ATOM 0 H ASN A 18 4.618 -2.155 0.903 1.00 0.00 H new ATOM 0 HA ASN A 18 6.191 -0.190 -0.546 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.671 -0.316 0.970 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.618 1.098 1.391 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.059 2.711 -1.334 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.243 2.592 0.419 1.00 0.00 H new ATOM 322 N LEU A 19 7.290 -1.125 2.176 1.00 0.00 N ATOM 323 CA LEU A 19 8.267 -0.910 3.237 1.00 0.00 C ATOM 324 C LEU A 19 9.658 -0.654 2.658 1.00 0.00 C ATOM 325 O LEU A 19 10.579 -0.272 3.380 1.00 0.00 O ATOM 326 CB LEU A 19 8.307 -2.118 4.176 1.00 0.00 C ATOM 327 CG LEU A 19 7.384 -2.024 5.391 1.00 0.00 C ATOM 328 CD1 LEU A 19 7.061 -3.410 5.927 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.020 -1.166 6.476 1.00 0.00 C ATOM 0 H LEU A 19 7.064 -2.104 2.000 1.00 0.00 H new ATOM 0 HA LEU A 19 7.962 -0.029 3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.044 -3.010 3.607 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.330 -2.253 4.526 1.00 0.00 H new ATOM 0 HG LEU A 19 6.452 -1.552 5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.403 -3.322 6.791 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.565 -3.993 5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.983 -3.910 6.223 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.350 -1.109 7.334 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.967 -1.611 6.783 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.199 -0.163 6.088 1.00 0.00 H new ATOM 341 N TYR A 20 9.803 -0.862 1.352 1.00 0.00 N ATOM 342 CA TYR A 20 11.080 -0.650 0.680 1.00 0.00 C ATOM 343 C TYR A 20 10.893 0.197 -0.575 1.00 0.00 C ATOM 344 O TYR A 20 11.466 1.279 -0.698 1.00 0.00 O ATOM 345 CB TYR A 20 11.718 -1.993 0.319 1.00 0.00 C ATOM 346 CG TYR A 20 13.177 -2.094 0.707 1.00 0.00 C ATOM 347 CD1 TYR A 20 14.132 -1.284 0.110 1.00 0.00 C ATOM 348 CD2 TYR A 20 13.596 -3.003 1.672 1.00 0.00 C ATOM 349 CE1 TYR A 20 15.467 -1.375 0.461 1.00 0.00 C ATOM 350 CE2 TYR A 20 14.927 -3.099 2.029 1.00 0.00 C ATOM 351 CZ TYR A 20 15.857 -2.283 1.422 1.00 0.00 C ATOM 352 OH TYR A 20 17.184 -2.377 1.775 1.00 0.00 O ATOM 0 H TYR A 20 9.051 -1.177 0.739 1.00 0.00 H new ATOM 0 HA TYR A 20 11.743 -0.117 1.362 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.164 -2.793 0.810 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.624 -2.153 -0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.828 -0.570 -0.641 1.00 0.00 H new ATOM 0 HD2 TYR A 20 12.870 -3.644 2.150 1.00 0.00 H new ATOM 0 HE1 TYR A 20 16.199 -0.739 -0.015 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.237 -3.810 2.780 1.00 0.00 H new ATOM 0 HH TYR A 20 17.291 -3.064 2.466 1.00 0.00 H new ATOM 362 N ARG A 21 10.088 -0.308 -1.506 1.00 0.00 N ATOM 363 CA ARG A 21 9.825 0.392 -2.753 1.00 0.00 C ATOM 364 C ARG A 21 9.253 1.783 -2.496 1.00 0.00 C ATOM 365 O ARG A 21 9.650 2.757 -3.134 1.00 0.00 O ATOM 366 CB ARG A 21 8.861 -0.415 -3.623 1.00 0.00 C ATOM 367 CG ARG A 21 9.508 -1.620 -4.290 1.00 0.00 C ATOM 368 CD ARG A 21 9.184 -1.679 -5.774 1.00 0.00 C ATOM 369 NE ARG A 21 10.293 -2.219 -6.556 1.00 0.00 N ATOM 370 CZ ARG A 21 11.441 -1.575 -6.756 1.00 0.00 C ATOM 371 NH1 ARG A 21 11.634 -0.369 -6.234 1.00 0.00 N ATOM 372 NH2 ARG A 21 12.399 -2.138 -7.478 1.00 0.00 N ATOM 0 H ARG A 21 9.607 -1.203 -1.417 1.00 0.00 H new ATOM 0 HA ARG A 21 10.773 0.504 -3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.027 -0.754 -3.009 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.446 0.237 -4.392 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.589 -1.575 -4.154 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.164 -2.533 -3.805 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.298 -2.296 -5.927 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.942 -0.678 -6.132 1.00 0.00 H new ATOM 0 HE ARG A 21 10.182 -3.143 -6.973 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.901 0.069 -5.676 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.516 0.119 -6.391 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.257 -3.064 -7.880 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.279 -1.645 -7.631 1.00 0.00 H new ATOM 386 N ALA A 22 8.317 1.866 -1.557 1.00 0.00 N ATOM 387 CA ALA A 22 7.688 3.136 -1.216 1.00 0.00 C ATOM 388 C ALA A 22 8.614 4.000 -0.367 1.00 0.00 C ATOM 389 O ALA A 22 8.839 5.170 -0.675 1.00 0.00 O ATOM 390 CB ALA A 22 6.373 2.896 -0.490 1.00 0.00 C ATOM 0 H ALA A 22 7.977 1.069 -1.019 1.00 0.00 H new ATOM 0 HA ALA A 22 7.486 3.672 -2.143 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.915 3.853 -0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.701 2.328 -1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.560 2.335 0.426 1.00 0.00 H new ATOM 396 N ILE A 23 9.147 3.416 0.703 1.00 0.00 N ATOM 397 CA ILE A 23 10.049 4.133 1.598 1.00 0.00 C ATOM 398 C ILE A 23 11.125 4.883 0.818 1.00 0.00 C ATOM 399 O ILE A 23 11.197 6.111 0.862 1.00 0.00 O ATOM 400 CB ILE A 23 10.723 3.177 2.604 1.00 0.00 C ATOM 401 CG1 ILE A 23 9.666 2.402 3.393 1.00 0.00 C ATOM 402 CG2 ILE A 23 11.632 3.951 3.550 1.00 0.00 C ATOM 403 CD1 ILE A 23 8.675 3.291 4.113 1.00 0.00 C ATOM 0 H ILE A 23 8.969 2.448 0.971 1.00 0.00 H new ATOM 0 HA ILE A 23 9.441 4.852 2.147 1.00 0.00 H new ATOM 0 HB ILE A 23 11.332 2.464 2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.125 1.746 2.712 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.165 1.763 4.122 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.099 3.260 4.252 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.405 4.462 2.975 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.044 4.686 4.100 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.956 2.673 4.651 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.205 3.929 4.820 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.149 3.912 3.388 1.00 0.00 H new ATOM 415 N LYS A 24 11.953 4.133 0.104 1.00 0.00 N ATOM 416 CA LYS A 24 13.025 4.713 -0.691 1.00 0.00 C ATOM 417 C LYS A 24 12.486 5.780 -1.642 1.00 0.00 C ATOM 418 O LYS A 24 13.183 6.737 -1.977 1.00 0.00 O ATOM 419 CB LYS A 24 13.749 3.625 -1.483 1.00 0.00 C ATOM 420 CG LYS A 24 14.972 3.067 -0.773 1.00 0.00 C ATOM 421 CD LYS A 24 16.238 3.801 -1.184 1.00 0.00 C ATOM 422 CE LYS A 24 17.340 3.631 -0.153 1.00 0.00 C ATOM 423 NZ LYS A 24 17.960 2.278 -0.219 1.00 0.00 N ATOM 0 H LYS A 24 11.901 3.115 0.060 1.00 0.00 H new ATOM 0 HA LYS A 24 13.732 5.186 -0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.053 2.811 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.053 4.031 -2.448 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.837 3.149 0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.075 2.006 -1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.580 3.426 -2.149 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.020 4.861 -1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.106 4.389 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.932 3.795 0.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.707 2.203 0.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.234 1.555 -0.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.372 2.131 -1.162 1.00 0.00 H new ATOM 437 N LYS A 25 11.241 5.606 -2.073 1.00 0.00 N ATOM 438 CA LYS A 25 10.607 6.550 -2.984 1.00 0.00 C ATOM 439 C LYS A 25 10.391 7.897 -2.307 1.00 0.00 C ATOM 440 O LYS A 25 10.938 8.915 -2.730 1.00 0.00 O ATOM 441 CB LYS A 25 9.270 5.993 -3.481 1.00 0.00 C ATOM 442 CG LYS A 25 9.079 6.117 -4.986 1.00 0.00 C ATOM 443 CD LYS A 25 8.821 4.764 -5.635 1.00 0.00 C ATOM 444 CE LYS A 25 7.580 4.794 -6.514 1.00 0.00 C ATOM 445 NZ LYS A 25 7.719 3.908 -7.701 1.00 0.00 N ATOM 0 H LYS A 25 10.651 4.818 -1.805 1.00 0.00 H new ATOM 0 HA LYS A 25 11.270 6.695 -3.837 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.197 4.943 -3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.458 6.516 -2.976 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.243 6.785 -5.193 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.966 6.570 -5.429 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.685 4.476 -6.234 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.702 4.005 -4.862 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.714 4.484 -5.929 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.393 5.816 -6.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.853 3.957 -8.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.530 4.218 -8.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.872 2.928 -7.387 1.00 0.00 H new ATOM 459 N LYS A 26 9.588 7.891 -1.253 1.00 0.00 N ATOM 460 CA LYS A 26 9.291 9.108 -0.505 1.00 0.00 C ATOM 461 C LYS A 26 9.787 8.999 0.932 1.00 0.00 C ATOM 462 O LYS A 26 9.617 7.918 1.536 1.00 0.00 O ATOM 463 CB LYS A 26 7.787 9.386 -0.520 1.00 0.00 C ATOM 464 CG LYS A 26 7.440 10.866 -0.512 1.00 0.00 C ATOM 465 CD LYS A 26 7.304 11.411 -1.924 1.00 0.00 C ATOM 466 CE LYS A 26 6.059 10.874 -2.612 1.00 0.00 C ATOM 467 NZ LYS A 26 4.831 11.113 -1.803 1.00 0.00 N ATOM 468 OXT LYS A 26 10.342 9.994 1.444 1.00 0.00 O ATOM 0 H LYS A 26 9.128 7.054 -0.894 1.00 0.00 H new ATOM 0 HA LYS A 26 9.811 9.936 -0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.350 8.924 -1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.330 8.910 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.507 11.020 0.030 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.213 11.420 0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.262 12.500 -1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.186 11.143 -2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.950 11.349 -3.587 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.175 9.805 -2.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.994 11.054 -2.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.763 10.394 -1.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.878 12.058 -1.371 1.00 0.00 H new TER 482 LYS A 26