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+ -172:sc= 0 (180deg=-0.102) USER MOD Single : A 3 LYS NZ :NH3+ -133:sc= -0.433 (180deg=-1.78) USER MOD Single : A 12 THR OG1 : rot -56:sc= 0.681 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -1.33 X(o=-1.3,f=-1.7) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.320 9.060 6.920 1.00 0.00 N ATOM 2 CA ARG A 1 -13.444 10.128 6.372 1.00 0.00 C ATOM 3 C ARG A 1 -13.043 9.826 4.932 1.00 0.00 C ATOM 4 O ARG A 1 -13.538 10.454 3.994 1.00 0.00 O ATOM 5 CB ARG A 1 -12.200 10.237 7.255 1.00 0.00 C ATOM 6 CG ARG A 1 -12.489 10.771 8.649 1.00 0.00 C ATOM 7 CD ARG A 1 -13.118 12.153 8.595 1.00 0.00 C ATOM 8 NE ARG A 1 -12.348 13.076 7.764 1.00 0.00 N ATOM 9 CZ ARG A 1 -12.835 14.209 7.266 1.00 0.00 C ATOM 10 NH1 ARG A 1 -14.090 14.565 7.511 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.065 14.989 6.520 1.00 0.00 N ATOM 0 H1 ARG A 1 -14.687 9.354 7.848 1.00 0.00 H new ATOM 0 H2 ARG A 1 -15.115 8.895 6.270 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.772 8.182 7.027 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.988 11.073 6.370 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.738 9.254 7.340 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.475 10.889 6.768 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -13.157 10.086 9.171 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.563 10.813 9.223 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -14.132 12.074 8.204 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -13.196 12.555 9.605 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.379 12.837 7.553 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -14.687 13.968 8.084 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -14.458 15.435 7.126 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.100 14.720 6.328 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.438 15.858 6.138 1.00 0.00 H new ATOM 27 N VAL A 2 -12.146 8.862 4.762 1.00 0.00 N ATOM 28 CA VAL A 2 -11.679 8.475 3.438 1.00 0.00 C ATOM 29 C VAL A 2 -11.723 6.961 3.262 1.00 0.00 C ATOM 30 O VAL A 2 -11.480 6.210 4.207 1.00 0.00 O ATOM 31 CB VAL A 2 -10.243 8.969 3.182 1.00 0.00 C ATOM 32 CG1 VAL A 2 -10.227 10.472 2.954 1.00 0.00 C ATOM 33 CG2 VAL A 2 -9.334 8.588 4.340 1.00 0.00 C ATOM 0 H VAL A 2 -11.727 8.333 5.527 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.349 8.942 2.717 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.867 8.485 2.280 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.204 10.802 2.775 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.843 10.715 2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.622 10.978 3.835 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.323 8.945 4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.706 9.042 5.259 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.321 7.504 4.450 1.00 0.00 H new ATOM 43 N LYS A 3 -12.035 6.518 2.049 1.00 0.00 N ATOM 44 CA LYS A 3 -12.111 5.090 1.757 1.00 0.00 C ATOM 45 C LYS A 3 -12.020 4.834 0.254 1.00 0.00 C ATOM 46 O LYS A 3 -12.688 5.495 -0.540 1.00 0.00 O ATOM 47 CB LYS A 3 -13.412 4.506 2.309 1.00 0.00 C ATOM 48 CG LYS A 3 -13.225 3.710 3.591 1.00 0.00 C ATOM 49 CD LYS A 3 -14.352 2.711 3.796 1.00 0.00 C ATOM 50 CE LYS A 3 -14.438 2.256 5.243 1.00 0.00 C ATOM 51 NZ LYS A 3 -13.106 1.876 5.787 1.00 0.00 N ATOM 0 H LYS A 3 -12.239 7.124 1.254 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.266 4.600 2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.115 5.318 2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.861 3.862 1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.272 3.183 3.557 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.182 4.391 4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.298 3.163 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -14.195 1.847 3.151 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.863 3.055 5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.116 1.405 5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.181 0.965 6.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.424 1.790 5.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.781 2.607 6.452 1.00 0.00 H new ATOM 65 N ARG A 4 -11.194 3.864 -0.125 1.00 0.00 N ATOM 66 CA ARG A 4 -11.019 3.514 -1.529 1.00 0.00 C ATOM 67 C ARG A 4 -11.708 2.190 -1.844 1.00 0.00 C ATOM 68 O ARG A 4 -12.735 2.160 -2.524 1.00 0.00 O ATOM 69 CB ARG A 4 -9.531 3.422 -1.873 1.00 0.00 C ATOM 70 CG ARG A 4 -8.921 4.750 -2.294 1.00 0.00 C ATOM 71 CD ARG A 4 -7.875 4.562 -3.380 1.00 0.00 C ATOM 72 NE ARG A 4 -6.739 3.769 -2.915 1.00 0.00 N ATOM 73 CZ ARG A 4 -5.586 3.668 -3.572 1.00 0.00 C ATOM 74 NH1 ARG A 4 -5.411 4.309 -4.722 1.00 0.00 N ATOM 75 NH2 ARG A 4 -4.605 2.926 -3.078 1.00 0.00 N ATOM 0 H ARG A 4 -10.635 3.307 0.521 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.475 4.297 -2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.989 3.041 -1.007 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.396 2.699 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.706 5.414 -2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.467 5.233 -1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.330 4.073 -4.241 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.523 5.537 -3.717 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.835 3.263 -2.035 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.162 4.882 -5.106 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.525 4.228 -5.221 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.734 2.433 -2.195 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.721 2.848 -3.581 1.00 0.00 H new ATOM 89 N VAL A 5 -11.141 1.099 -1.339 1.00 0.00 N ATOM 90 CA VAL A 5 -11.704 -0.229 -1.562 1.00 0.00 C ATOM 91 C VAL A 5 -11.408 -1.150 -0.382 1.00 0.00 C ATOM 92 O VAL A 5 -12.297 -1.461 0.409 1.00 0.00 O ATOM 93 CB VAL A 5 -11.164 -0.867 -2.859 1.00 0.00 C ATOM 94 CG1 VAL A 5 -12.049 -2.025 -3.292 1.00 0.00 C ATOM 95 CG2 VAL A 5 -11.061 0.171 -3.968 1.00 0.00 C ATOM 0 H VAL A 5 -10.293 1.108 -0.773 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.782 -0.105 -1.661 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.164 -1.253 -2.659 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.653 -2.463 -4.208 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.068 -2.781 -2.507 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.061 -1.662 -3.471 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.678 -0.300 -4.873 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.047 0.590 -4.167 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.384 0.967 -3.659 1.00 0.00 H new ATOM 105 N TRP A 6 -10.152 -1.578 -0.263 1.00 0.00 N ATOM 106 CA TRP A 6 -9.743 -2.456 0.830 1.00 0.00 C ATOM 107 C TRP A 6 -8.819 -1.714 1.797 1.00 0.00 C ATOM 108 O TRP A 6 -7.628 -1.558 1.534 1.00 0.00 O ATOM 109 CB TRP A 6 -9.035 -3.698 0.286 1.00 0.00 C ATOM 110 CG TRP A 6 -9.647 -4.246 -0.968 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.932 -4.081 -1.389 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.998 -5.049 -1.960 1.00 0.00 C ATOM 113 NE1 TRP A 6 -11.126 -4.732 -2.584 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.952 -5.334 -2.956 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.703 -5.555 -2.104 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -9.652 -6.101 -4.077 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -7.406 -6.316 -3.218 1.00 0.00 C ATOM 118 CH2 TRP A 6 -8.376 -6.583 -4.193 1.00 0.00 C ATOM 0 H TRP A 6 -9.402 -1.331 -0.909 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.639 -2.768 1.367 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.991 -3.453 0.092 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.044 -4.474 1.052 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.689 -3.520 -0.861 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -12.000 -4.762 -3.108 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.948 -5.355 -1.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -10.399 -6.309 -4.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.409 -6.712 -3.339 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -8.112 -7.181 -5.053 1.00 0.00 H new ATOM 129 N PRO A 7 -9.367 -1.227 2.925 1.00 0.00 N ATOM 130 CA PRO A 7 -8.599 -0.474 3.928 1.00 0.00 C ATOM 131 C PRO A 7 -7.513 -1.297 4.618 1.00 0.00 C ATOM 132 O PRO A 7 -6.452 -0.772 4.955 1.00 0.00 O ATOM 133 CB PRO A 7 -9.658 -0.053 4.956 1.00 0.00 C ATOM 134 CG PRO A 7 -10.965 -0.203 4.257 1.00 0.00 C ATOM 135 CD PRO A 7 -10.784 -1.346 3.303 1.00 0.00 C ATOM 0 HA PRO A 7 -8.065 0.353 3.460 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.614 -0.681 5.846 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.502 0.975 5.283 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.767 -0.408 4.966 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.233 0.711 3.727 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.999 -2.305 3.774 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.443 -1.261 2.439 1.00 0.00 H new ATOM 143 N LEU A 8 -7.784 -2.576 4.855 1.00 0.00 N ATOM 144 CA LEU A 8 -6.822 -3.437 5.539 1.00 0.00 C ATOM 145 C LEU A 8 -6.021 -4.287 4.562 1.00 0.00 C ATOM 146 O LEU A 8 -4.825 -4.505 4.756 1.00 0.00 O ATOM 147 CB LEU A 8 -7.539 -4.338 6.547 1.00 0.00 C ATOM 148 CG LEU A 8 -8.711 -5.147 5.981 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.413 -6.637 6.041 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.995 -4.830 6.733 1.00 0.00 C ATOM 0 H LEU A 8 -8.653 -3.038 4.587 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.122 -2.787 6.064 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.812 -5.030 6.972 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.907 -3.719 7.366 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.846 -4.865 4.937 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.257 -7.194 5.635 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.520 -6.853 5.455 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.248 -6.934 7.077 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.815 -5.415 6.316 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.871 -5.080 7.787 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.221 -3.768 6.636 1.00 0.00 H new ATOM 162 N VAL A 9 -6.680 -4.774 3.521 1.00 0.00 N ATOM 163 CA VAL A 9 -6.018 -5.606 2.530 1.00 0.00 C ATOM 164 C VAL A 9 -4.805 -4.899 1.936 1.00 0.00 C ATOM 165 O VAL A 9 -3.679 -5.387 2.031 1.00 0.00 O ATOM 166 CB VAL A 9 -6.976 -6.011 1.394 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.291 -6.965 0.432 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.245 -6.637 1.957 1.00 0.00 C ATOM 0 H VAL A 9 -7.670 -4.607 3.342 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.690 -6.507 3.049 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.254 -5.111 0.845 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.984 -7.240 -0.363 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.416 -6.480 -0.000 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.981 -7.862 0.968 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.908 -6.916 1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.988 -7.525 2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.749 -5.919 2.603 1.00 0.00 H new ATOM 178 N ILE A 10 -5.046 -3.747 1.325 1.00 0.00 N ATOM 179 CA ILE A 10 -3.980 -2.966 0.713 1.00 0.00 C ATOM 180 C ILE A 10 -2.863 -2.678 1.713 1.00 0.00 C ATOM 181 O ILE A 10 -1.683 -2.700 1.362 1.00 0.00 O ATOM 182 CB ILE A 10 -4.510 -1.630 0.150 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.674 -1.879 -0.810 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.394 -0.866 -0.553 1.00 0.00 C ATOM 185 CD1 ILE A 10 -5.335 -2.822 -1.944 1.00 0.00 C ATOM 0 H ILE A 10 -5.974 -3.332 1.240 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.583 -3.564 -0.107 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.871 -1.025 0.982 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.515 -2.286 -0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.000 -0.926 -1.227 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.786 0.073 -0.944 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.593 -0.658 0.156 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.004 -1.466 -1.375 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.208 -2.951 -2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.515 -2.407 -2.529 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.038 -3.788 -1.537 1.00 0.00 H new ATOM 197 N ARG A 11 -3.243 -2.407 2.956 1.00 0.00 N ATOM 198 CA ARG A 11 -2.278 -2.110 4.007 1.00 0.00 C ATOM 199 C ARG A 11 -1.251 -3.231 4.160 1.00 0.00 C ATOM 200 O ARG A 11 -0.173 -3.019 4.716 1.00 0.00 O ATOM 201 CB ARG A 11 -2.995 -1.874 5.337 1.00 0.00 C ATOM 202 CG ARG A 11 -2.312 -0.841 6.219 1.00 0.00 C ATOM 203 CD ARG A 11 -3.186 -0.451 7.399 1.00 0.00 C ATOM 204 NE ARG A 11 -3.514 -1.600 8.242 1.00 0.00 N ATOM 205 CZ ARG A 11 -4.753 -2.029 8.479 1.00 0.00 C ATOM 206 NH1 ARG A 11 -5.799 -1.413 7.940 1.00 0.00 N ATOM 207 NH2 ARG A 11 -4.948 -3.084 9.258 1.00 0.00 N ATOM 0 H ARG A 11 -4.216 -2.387 3.261 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.747 -1.203 3.719 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.017 -1.551 5.138 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.059 -2.818 5.879 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.365 -1.240 6.583 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.079 0.045 5.629 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.673 0.302 7.997 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.106 0.005 7.033 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.743 -2.107 8.677 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.659 -0.602 7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.743 -1.751 8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.151 -3.565 9.674 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.895 -3.415 9.441 1.00 0.00 H new ATOM 221 N THR A 12 -1.582 -4.414 3.658 1.00 0.00 N ATOM 222 CA THR A 12 -0.676 -5.551 3.734 1.00 0.00 C ATOM 223 C THR A 12 0.338 -5.468 2.609 1.00 0.00 C ATOM 224 O THR A 12 1.546 -5.540 2.830 1.00 0.00 O ATOM 225 CB THR A 12 -1.453 -6.867 3.650 1.00 0.00 C ATOM 226 OG1 THR A 12 -1.901 -7.102 2.327 1.00 0.00 O ATOM 227 CG2 THR A 12 -2.661 -6.909 4.559 1.00 0.00 C ATOM 0 H THR A 12 -2.469 -4.610 3.195 1.00 0.00 H new ATOM 0 HA THR A 12 -0.156 -5.524 4.691 1.00 0.00 H new ATOM 0 HB THR A 12 -0.751 -7.637 3.971 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.432 -6.337 2.021 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.165 -7.869 4.450 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.342 -6.782 5.594 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.347 -6.106 4.290 1.00 0.00 H new ATOM 235 N VAL A 13 -0.171 -5.295 1.397 1.00 0.00 N ATOM 236 CA VAL A 13 0.669 -5.176 0.225 1.00 0.00 C ATOM 237 C VAL A 13 1.574 -3.959 0.346 1.00 0.00 C ATOM 238 O VAL A 13 2.718 -3.971 -0.107 1.00 0.00 O ATOM 239 CB VAL A 13 -0.171 -5.048 -1.057 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.720 -5.096 -2.289 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.231 -6.138 -1.114 1.00 0.00 C ATOM 0 H VAL A 13 -1.171 -5.234 1.205 1.00 0.00 H new ATOM 0 HA VAL A 13 1.271 -6.082 0.162 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.677 -4.082 -1.041 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.107 -5.004 -3.185 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.435 -4.274 -2.253 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.257 -6.044 -2.313 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.815 -6.030 -2.028 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.749 -7.115 -1.104 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.890 -6.050 -0.250 1.00 0.00 H new ATOM 251 N ILE A 14 1.049 -2.904 0.964 1.00 0.00 N ATOM 252 CA ILE A 14 1.802 -1.677 1.148 1.00 0.00 C ATOM 253 C ILE A 14 2.981 -1.895 2.090 1.00 0.00 C ATOM 254 O ILE A 14 4.064 -1.347 1.881 1.00 0.00 O ATOM 255 CB ILE A 14 0.909 -0.541 1.694 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.225 -0.240 0.711 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.728 0.718 1.954 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.417 0.435 1.352 1.00 0.00 C ATOM 0 H ILE A 14 0.103 -2.879 1.345 1.00 0.00 H new ATOM 0 HA ILE A 14 2.178 -1.383 0.168 1.00 0.00 H new ATOM 0 HB ILE A 14 0.480 -0.870 2.640 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.157 0.396 -0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.551 -1.172 0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.076 1.503 2.338 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.506 0.501 2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.188 1.051 1.024 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.181 0.618 0.597 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.824 -0.209 2.132 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.106 1.383 1.790 1.00 0.00 H new ATOM 270 N ALA A 15 2.762 -2.698 3.123 1.00 0.00 N ATOM 271 CA ALA A 15 3.808 -2.990 4.098 1.00 0.00 C ATOM 272 C ALA A 15 4.799 -4.023 3.566 1.00 0.00 C ATOM 273 O ALA A 15 5.789 -4.339 4.227 1.00 0.00 O ATOM 274 CB ALA A 15 3.188 -3.475 5.400 1.00 0.00 C ATOM 0 H ALA A 15 1.871 -3.159 3.308 1.00 0.00 H new ATOM 0 HA ALA A 15 4.359 -2.068 4.284 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.977 -3.690 6.121 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.532 -2.702 5.800 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.611 -4.380 5.213 1.00 0.00 H new ATOM 280 N GLY A 16 4.534 -4.549 2.372 1.00 0.00 N ATOM 281 CA GLY A 16 5.421 -5.538 1.789 1.00 0.00 C ATOM 282 C GLY A 16 5.622 -5.346 0.297 1.00 0.00 C ATOM 283 O GLY A 16 6.030 -6.273 -0.402 1.00 0.00 O ATOM 0 H GLY A 16 3.724 -4.308 1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.388 -5.491 2.290 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.016 -6.534 1.971 1.00 0.00 H new ATOM 287 N TYR A 17 5.339 -4.141 -0.193 1.00 0.00 N ATOM 288 CA TYR A 17 5.500 -3.846 -1.614 1.00 0.00 C ATOM 289 C TYR A 17 5.712 -2.351 -1.855 1.00 0.00 C ATOM 290 O TYR A 17 6.438 -1.961 -2.769 1.00 0.00 O ATOM 291 CB TYR A 17 4.282 -4.335 -2.403 1.00 0.00 C ATOM 292 CG TYR A 17 4.642 -5.045 -3.688 1.00 0.00 C ATOM 293 CD1 TYR A 17 4.834 -4.335 -4.867 1.00 0.00 C ATOM 294 CD2 TYR A 17 4.793 -6.426 -3.723 1.00 0.00 C ATOM 295 CE1 TYR A 17 5.164 -4.980 -6.044 1.00 0.00 C ATOM 296 CE2 TYR A 17 5.124 -7.079 -4.894 1.00 0.00 C ATOM 297 CZ TYR A 17 5.308 -6.352 -6.052 1.00 0.00 C ATOM 298 OH TYR A 17 5.637 -6.998 -7.221 1.00 0.00 O ATOM 0 H TYR A 17 5.000 -3.359 0.368 1.00 0.00 H new ATOM 0 HA TYR A 17 6.388 -4.374 -1.962 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.699 -5.009 -1.775 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.643 -3.483 -2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.723 -3.261 -4.864 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.649 -6.999 -2.819 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.308 -4.413 -6.952 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.238 -8.153 -4.903 1.00 0.00 H new ATOM 0 HH TYR A 17 5.701 -7.962 -7.055 1.00 0.00 H new ATOM 308 N ASN A 18 5.075 -1.520 -1.036 1.00 0.00 N ATOM 309 CA ASN A 18 5.199 -0.072 -1.169 1.00 0.00 C ATOM 310 C ASN A 18 6.405 0.463 -0.396 1.00 0.00 C ATOM 311 O ASN A 18 6.506 1.665 -0.148 1.00 0.00 O ATOM 312 CB ASN A 18 3.924 0.612 -0.678 1.00 0.00 C ATOM 313 CG ASN A 18 2.861 0.700 -1.755 1.00 0.00 C ATOM 314 OD1 ASN A 18 2.696 -0.218 -2.557 1.00 0.00 O ATOM 315 ND2 ASN A 18 2.133 1.811 -1.779 1.00 0.00 N ATOM 0 H ASN A 18 4.468 -1.824 -0.274 1.00 0.00 H new ATOM 0 HA ASN A 18 5.349 0.152 -2.225 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.527 0.063 0.176 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.166 1.615 -0.328 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.403 1.927 -2.482 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.304 2.548 -1.094 1.00 0.00 H new ATOM 322 N LEU A 19 7.322 -0.426 -0.025 1.00 0.00 N ATOM 323 CA LEU A 19 8.516 -0.026 0.709 1.00 0.00 C ATOM 324 C LEU A 19 9.639 0.357 -0.251 1.00 0.00 C ATOM 325 O LEU A 19 10.582 1.052 0.126 1.00 0.00 O ATOM 326 CB LEU A 19 8.979 -1.157 1.631 1.00 0.00 C ATOM 327 CG LEU A 19 9.424 -2.436 0.914 1.00 0.00 C ATOM 328 CD1 LEU A 19 10.888 -2.733 1.202 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.550 -3.612 1.327 1.00 0.00 C ATOM 0 H LEU A 19 7.261 -1.425 -0.220 1.00 0.00 H new ATOM 0 HA LEU A 19 8.266 0.845 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.807 -0.793 2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.166 -1.405 2.313 1.00 0.00 H new ATOM 0 HG LEU A 19 9.311 -2.282 -0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.183 -3.645 0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.503 -1.903 0.854 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.028 -2.864 2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.881 -4.511 0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.630 -3.764 2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.512 -3.404 1.066 1.00 0.00 H new ATOM 341 N TYR A 20 9.528 -0.097 -1.496 1.00 0.00 N ATOM 342 CA TYR A 20 10.528 0.200 -2.513 1.00 0.00 C ATOM 343 C TYR A 20 9.863 0.738 -3.774 1.00 0.00 C ATOM 344 O TYR A 20 10.263 1.773 -4.309 1.00 0.00 O ATOM 345 CB TYR A 20 11.340 -1.053 -2.844 1.00 0.00 C ATOM 346 CG TYR A 20 12.536 -1.259 -1.944 1.00 0.00 C ATOM 347 CD1 TYR A 20 13.535 -0.298 -1.850 1.00 0.00 C ATOM 348 CD2 TYR A 20 12.669 -2.417 -1.187 1.00 0.00 C ATOM 349 CE1 TYR A 20 14.631 -0.484 -1.030 1.00 0.00 C ATOM 350 CE2 TYR A 20 13.762 -2.610 -0.364 1.00 0.00 C ATOM 351 CZ TYR A 20 14.739 -1.642 -0.289 1.00 0.00 C ATOM 352 OH TYR A 20 15.829 -1.831 0.530 1.00 0.00 O ATOM 0 H TYR A 20 8.753 -0.673 -1.824 1.00 0.00 H new ATOM 0 HA TYR A 20 11.201 0.962 -2.120 1.00 0.00 H new ATOM 0 HB2 TYR A 20 10.690 -1.925 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.681 -0.991 -3.878 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.453 0.610 -2.428 1.00 0.00 H new ATOM 0 HD2 TYR A 20 11.905 -3.179 -1.243 1.00 0.00 H new ATOM 0 HE1 TYR A 20 15.399 0.273 -0.970 1.00 0.00 H new ATOM 0 HE2 TYR A 20 13.850 -3.516 0.218 1.00 0.00 H new ATOM 0 HH TYR A 20 15.752 -2.697 0.983 1.00 0.00 H new ATOM 362 N ARG A 21 8.847 0.023 -4.248 1.00 0.00 N ATOM 363 CA ARG A 21 8.124 0.417 -5.445 1.00 0.00 C ATOM 364 C ARG A 21 7.454 1.774 -5.265 1.00 0.00 C ATOM 365 O ARG A 21 7.520 2.633 -6.144 1.00 0.00 O ATOM 366 CB ARG A 21 7.080 -0.642 -5.807 1.00 0.00 C ATOM 367 CG ARG A 21 7.512 -1.562 -6.936 1.00 0.00 C ATOM 368 CD ARG A 21 7.340 -0.900 -8.295 1.00 0.00 C ATOM 369 NE ARG A 21 8.625 -0.584 -8.915 1.00 0.00 N ATOM 370 CZ ARG A 21 9.385 -1.479 -9.541 1.00 0.00 C ATOM 371 NH1 ARG A 21 8.993 -2.742 -9.634 1.00 0.00 N ATOM 372 NH2 ARG A 21 10.541 -1.107 -10.076 1.00 0.00 N ATOM 0 H ARG A 21 8.507 -0.836 -3.816 1.00 0.00 H new ATOM 0 HA ARG A 21 8.844 0.501 -6.259 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.862 -1.242 -4.924 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.153 -0.144 -6.090 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.556 -1.844 -6.797 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.927 -2.481 -6.902 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.773 -1.561 -8.951 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.757 0.014 -8.182 1.00 0.00 H new ATOM 0 HE ARG A 21 8.959 0.379 -8.865 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.105 -3.032 -9.225 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.580 -3.424 -10.115 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.846 -0.136 -10.007 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.125 -1.792 -10.556 1.00 0.00 H new ATOM 386 N ALA A 22 6.804 1.959 -4.122 1.00 0.00 N ATOM 387 CA ALA A 22 6.118 3.211 -3.830 1.00 0.00 C ATOM 388 C ALA A 22 7.111 4.327 -3.528 1.00 0.00 C ATOM 389 O ALA A 22 7.063 5.393 -4.141 1.00 0.00 O ATOM 390 CB ALA A 22 5.155 3.028 -2.665 1.00 0.00 C ATOM 0 H ALA A 22 6.738 1.259 -3.383 1.00 0.00 H new ATOM 0 HA ALA A 22 5.550 3.498 -4.715 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.650 3.972 -2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.415 2.269 -2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.709 2.712 -1.781 1.00 0.00 H new ATOM 396 N ILE A 23 8.010 4.077 -2.580 1.00 0.00 N ATOM 397 CA ILE A 23 9.009 5.066 -2.200 1.00 0.00 C ATOM 398 C ILE A 23 9.790 5.551 -3.419 1.00 0.00 C ATOM 399 O ILE A 23 10.113 6.733 -3.533 1.00 0.00 O ATOM 400 CB ILE A 23 9.993 4.504 -1.154 1.00 0.00 C ATOM 401 CG1 ILE A 23 9.227 3.967 0.059 1.00 0.00 C ATOM 402 CG2 ILE A 23 10.985 5.579 -0.728 1.00 0.00 C ATOM 403 CD1 ILE A 23 10.121 3.512 1.192 1.00 0.00 C ATOM 0 H ILE A 23 8.066 3.199 -2.063 1.00 0.00 H new ATOM 0 HA ILE A 23 8.473 5.906 -1.759 1.00 0.00 H new ATOM 0 HB ILE A 23 10.550 3.682 -1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.557 4.744 0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.603 3.131 -0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.673 5.167 0.010 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.547 5.920 -1.597 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.445 6.420 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.507 3.145 2.015 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.774 2.713 0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.727 4.350 1.537 1.00 0.00 H new ATOM 415 N LYS A 24 10.086 4.627 -4.328 1.00 0.00 N ATOM 416 CA LYS A 24 10.825 4.954 -5.537 1.00 0.00 C ATOM 417 C LYS A 24 10.113 6.043 -6.334 1.00 0.00 C ATOM 418 O LYS A 24 10.750 6.900 -6.944 1.00 0.00 O ATOM 419 CB LYS A 24 11.002 3.705 -6.404 1.00 0.00 C ATOM 420 CG LYS A 24 12.329 2.996 -6.183 1.00 0.00 C ATOM 421 CD LYS A 24 13.396 3.498 -7.143 1.00 0.00 C ATOM 422 CE LYS A 24 14.753 2.888 -6.835 1.00 0.00 C ATOM 423 NZ LYS A 24 15.389 3.519 -5.646 1.00 0.00 N ATOM 0 H LYS A 24 9.824 3.645 -4.247 1.00 0.00 H new ATOM 0 HA LYS A 24 11.806 5.327 -5.243 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.189 3.010 -6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.920 3.987 -7.454 1.00 0.00 H new ATOM 0 HG2 LYS A 24 12.660 3.152 -5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.195 1.922 -6.315 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.110 3.254 -8.166 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.461 4.584 -7.080 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.639 1.818 -6.661 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.407 3.002 -7.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.313 3.075 -5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.522 4.535 -5.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.778 3.388 -4.815 1.00 0.00 H new ATOM 437 N LYS A 25 8.783 6.002 -6.319 1.00 0.00 N ATOM 438 CA LYS A 25 7.980 6.985 -7.039 1.00 0.00 C ATOM 439 C LYS A 25 8.080 8.358 -6.381 1.00 0.00 C ATOM 440 O LYS A 25 7.317 8.677 -5.469 1.00 0.00 O ATOM 441 CB LYS A 25 6.519 6.538 -7.093 1.00 0.00 C ATOM 442 CG LYS A 25 6.183 5.701 -8.317 1.00 0.00 C ATOM 443 CD LYS A 25 5.304 4.513 -7.958 1.00 0.00 C ATOM 444 CE LYS A 25 3.964 4.960 -7.397 1.00 0.00 C ATOM 445 NZ LYS A 25 2.930 3.894 -7.509 1.00 0.00 N ATOM 0 H LYS A 25 8.240 5.300 -5.817 1.00 0.00 H new ATOM 0 HA LYS A 25 8.368 7.061 -8.055 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.291 5.963 -6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.877 7.419 -7.079 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.674 6.322 -9.054 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.104 5.346 -8.780 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.142 3.898 -8.843 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.816 3.889 -7.226 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.084 5.240 -6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.627 5.850 -7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.031 4.239 -7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.796 3.644 -8.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.239 3.053 -6.980 1.00 0.00 H new ATOM 459 N LYS A 26 9.029 9.164 -6.847 1.00 0.00 N ATOM 460 CA LYS A 26 9.227 10.502 -6.302 1.00 0.00 C ATOM 461 C LYS A 26 9.568 10.441 -4.816 1.00 0.00 C ATOM 462 O LYS A 26 8.647 10.194 -4.008 1.00 0.00 O ATOM 463 CB LYS A 26 7.975 11.354 -6.517 1.00 0.00 C ATOM 464 CG LYS A 26 8.006 12.170 -7.798 1.00 0.00 C ATOM 465 CD LYS A 26 6.713 12.947 -7.996 1.00 0.00 C ATOM 466 CE LYS A 26 6.979 14.349 -8.518 1.00 0.00 C ATOM 467 NZ LYS A 26 6.802 14.435 -9.995 1.00 0.00 N ATOM 468 OXT LYS A 26 10.752 10.638 -4.473 1.00 0.00 O ATOM 0 H LYS A 26 9.671 8.914 -7.599 1.00 0.00 H new ATOM 0 HA LYS A 26 10.064 10.961 -6.828 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.101 10.703 -6.532 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.855 12.029 -5.669 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.847 12.863 -7.769 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.168 11.508 -8.649 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.070 12.413 -8.696 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.175 13.006 -7.050 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.304 15.052 -8.030 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.994 14.647 -8.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.993 15.407 -10.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.464 13.783 -10.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.826 14.175 -10.243 1.00 0.00 H new TER 482 LYS A 26