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+ -153:sc= 0.00112 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -166:sc= -0.0116 (180deg=-0.169) USER MOD Single : A 12 THR OG1 : rot 64:sc= 0.311 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -4.82! C(o=-4.8!,f=-9.9!) 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 -6.556 10.404 -8.837 1.00 0.00 N ATOM 2 CA ARG A 1 -7.921 10.455 -8.251 1.00 0.00 C ATOM 3 C ARG A 1 -7.966 9.755 -6.895 1.00 0.00 C ATOM 4 O ARG A 1 -7.020 9.067 -6.510 1.00 0.00 O ATOM 5 CB ARG A 1 -8.894 9.787 -9.225 1.00 0.00 C ATOM 6 CG ARG A 1 -10.183 10.566 -9.426 1.00 0.00 C ATOM 7 CD ARG A 1 -9.937 11.867 -10.172 1.00 0.00 C ATOM 8 NE ARG A 1 -10.942 12.879 -9.853 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.780 14.181 -10.075 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.655 14.634 -10.616 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.745 15.033 -9.758 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.420 11.217 -9.471 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.849 10.437 -8.075 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.442 9.522 -9.376 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.204 11.495 -8.091 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -8.401 9.661 -10.189 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.135 8.790 -8.858 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.895 9.956 -9.982 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.635 10.781 -8.457 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.947 12.247 -9.921 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.942 11.676 -11.245 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.819 12.569 -9.436 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.910 13.983 -10.864 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.536 15.633 -10.784 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.612 14.691 -9.344 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.620 16.031 -9.928 1.00 0.00 H new ATOM 27 N VAL A 2 -9.071 9.933 -6.179 1.00 0.00 N ATOM 28 CA VAL A 2 -9.237 9.318 -4.868 1.00 0.00 C ATOM 29 C VAL A 2 -10.060 8.037 -4.965 1.00 0.00 C ATOM 30 O VAL A 2 -11.274 8.049 -4.764 1.00 0.00 O ATOM 31 CB VAL A 2 -9.925 10.280 -3.880 1.00 0.00 C ATOM 32 CG1 VAL A 2 -8.978 11.403 -3.483 1.00 0.00 C ATOM 33 CG2 VAL A 2 -11.206 10.838 -4.479 1.00 0.00 C ATOM 0 H VAL A 2 -9.864 10.497 -6.484 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.239 9.082 -4.499 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.188 9.722 -2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.480 12.073 -2.785 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.092 10.981 -3.008 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.682 11.961 -4.372 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.676 11.515 -3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.973 11.381 -5.395 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.888 10.019 -4.706 1.00 0.00 H new ATOM 43 N LYS A 3 -9.388 6.932 -5.275 1.00 0.00 N ATOM 44 CA LYS A 3 -10.056 5.642 -5.401 1.00 0.00 C ATOM 45 C LYS A 3 -9.552 4.661 -4.347 1.00 0.00 C ATOM 46 O LYS A 3 -8.392 4.711 -3.940 1.00 0.00 O ATOM 47 CB LYS A 3 -9.833 5.063 -6.799 1.00 0.00 C ATOM 48 CG LYS A 3 -8.395 5.171 -7.281 1.00 0.00 C ATOM 49 CD LYS A 3 -8.184 4.406 -8.579 1.00 0.00 C ATOM 50 CE LYS A 3 -8.168 2.905 -8.345 1.00 0.00 C ATOM 51 NZ LYS A 3 -6.941 2.468 -7.623 1.00 0.00 N ATOM 0 H LYS A 3 -8.382 6.905 -5.443 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.123 5.798 -5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.130 4.014 -6.800 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.484 5.579 -7.505 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.138 6.220 -7.429 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.723 4.783 -6.515 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.977 4.657 -9.283 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.243 4.714 -9.035 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.049 2.618 -7.771 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.229 2.388 -9.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.849 1.434 -7.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.107 2.919 -8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.009 2.746 -6.623 1.00 0.00 H new ATOM 65 N ARG A 4 -10.435 3.768 -3.910 1.00 0.00 N ATOM 66 CA ARG A 4 -10.085 2.772 -2.904 1.00 0.00 C ATOM 67 C ARG A 4 -11.180 1.717 -2.782 1.00 0.00 C ATOM 68 O ARG A 4 -12.367 2.026 -2.889 1.00 0.00 O ATOM 69 CB ARG A 4 -9.852 3.442 -1.550 1.00 0.00 C ATOM 70 CG ARG A 4 -10.968 4.386 -1.139 1.00 0.00 C ATOM 71 CD ARG A 4 -10.925 4.686 0.351 1.00 0.00 C ATOM 72 NE ARG A 4 -10.214 5.929 0.639 1.00 0.00 N ATOM 73 CZ ARG A 4 -10.752 7.139 0.506 1.00 0.00 C ATOM 74 NH1 ARG A 4 -12.003 7.275 0.084 1.00 0.00 N ATOM 75 NH2 ARG A 4 -10.036 8.218 0.795 1.00 0.00 N ATOM 0 H ARG A 4 -11.399 3.714 -4.238 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.164 2.281 -3.219 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.740 2.671 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.914 3.995 -1.585 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.884 5.316 -1.701 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.931 3.945 -1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.942 4.753 0.737 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.439 3.861 0.873 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.248 5.866 0.961 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.558 6.449 -0.141 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.409 8.205 -0.016 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.074 8.120 1.119 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.448 9.146 0.693 1.00 0.00 H new ATOM 89 N VAL A 5 -10.774 0.472 -2.562 1.00 0.00 N ATOM 90 CA VAL A 5 -11.723 -0.627 -2.429 1.00 0.00 C ATOM 91 C VAL A 5 -11.442 -1.452 -1.176 1.00 0.00 C ATOM 92 O VAL A 5 -12.273 -1.526 -0.271 1.00 0.00 O ATOM 93 CB VAL A 5 -11.684 -1.555 -3.657 1.00 0.00 C ATOM 94 CG1 VAL A 5 -12.812 -2.571 -3.596 1.00 0.00 C ATOM 95 CG2 VAL A 5 -11.755 -0.743 -4.943 1.00 0.00 C ATOM 0 H VAL A 5 -9.795 0.198 -2.472 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.713 -0.179 -2.351 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.739 -2.097 -3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.767 -3.217 -4.473 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.710 -3.175 -2.694 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.770 -2.051 -3.577 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.726 -1.416 -5.800 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.683 -0.171 -4.962 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.907 -0.060 -4.989 1.00 0.00 H new ATOM 105 N TRP A 6 -10.268 -2.073 -1.134 1.00 0.00 N ATOM 106 CA TRP A 6 -9.876 -2.897 0.005 1.00 0.00 C ATOM 107 C TRP A 6 -9.128 -2.063 1.047 1.00 0.00 C ATOM 108 O TRP A 6 -8.004 -1.624 0.806 1.00 0.00 O ATOM 109 CB TRP A 6 -9.000 -4.060 -0.460 1.00 0.00 C ATOM 110 CG TRP A 6 -9.434 -4.655 -1.766 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.689 -4.632 -2.301 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.612 -5.364 -2.700 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.698 -5.281 -3.511 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.435 -5.740 -3.778 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.259 -5.718 -2.730 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.949 -6.451 -4.872 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.778 -6.422 -3.818 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.622 -6.782 -4.875 1.00 0.00 C ATOM 0 H TRP A 6 -9.570 -2.022 -1.876 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.781 -3.295 0.465 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.971 -3.714 -0.552 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.007 -4.837 0.304 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.550 -4.171 -1.840 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.512 -5.402 -4.113 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.602 -5.446 -1.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.597 -6.731 -5.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.735 -6.699 -3.853 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.217 -7.333 -5.711 1.00 0.00 H new ATOM 129 N PRO A 7 -9.747 -1.819 2.218 1.00 0.00 N ATOM 130 CA PRO A 7 -9.142 -1.017 3.287 1.00 0.00 C ATOM 131 C PRO A 7 -8.019 -1.738 4.032 1.00 0.00 C ATOM 132 O PRO A 7 -7.013 -1.125 4.390 1.00 0.00 O ATOM 133 CB PRO A 7 -10.310 -0.741 4.250 1.00 0.00 C ATOM 134 CG PRO A 7 -11.540 -1.210 3.543 1.00 0.00 C ATOM 135 CD PRO A 7 -11.091 -2.276 2.590 1.00 0.00 C ATOM 0 HA PRO A 7 -8.676 -0.121 2.876 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.174 -1.272 5.192 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.377 0.320 4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.270 -1.602 4.251 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.021 -0.389 3.011 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.070 -3.259 3.060 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.749 -2.351 1.724 1.00 0.00 H new ATOM 143 N LEU A 8 -8.201 -3.028 4.288 1.00 0.00 N ATOM 144 CA LEU A 8 -7.201 -3.803 5.019 1.00 0.00 C ATOM 145 C LEU A 8 -6.294 -4.588 4.081 1.00 0.00 C ATOM 146 O LEU A 8 -5.093 -4.706 4.322 1.00 0.00 O ATOM 147 CB LEU A 8 -7.884 -4.758 6.001 1.00 0.00 C ATOM 148 CG LEU A 8 -9.104 -5.496 5.445 1.00 0.00 C ATOM 149 CD1 LEU A 8 -9.104 -6.950 5.896 1.00 0.00 C ATOM 150 CD2 LEU A 8 -10.388 -4.803 5.879 1.00 0.00 C ATOM 0 H LEU A 8 -9.025 -3.558 4.003 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.580 -3.096 5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.154 -5.495 6.335 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.191 -4.192 6.881 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.051 -5.476 4.356 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.979 -7.457 5.490 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.200 -7.442 5.537 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.132 -6.993 6.985 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.246 -5.340 5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.446 -4.793 6.967 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.393 -3.779 5.506 1.00 0.00 H new ATOM 162 N VAL A 9 -6.871 -5.130 3.018 1.00 0.00 N ATOM 163 CA VAL A 9 -6.108 -5.909 2.058 1.00 0.00 C ATOM 164 C VAL A 9 -4.909 -5.126 1.540 1.00 0.00 C ATOM 165 O VAL A 9 -3.760 -5.526 1.736 1.00 0.00 O ATOM 166 CB VAL A 9 -6.979 -6.343 0.867 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.225 -7.324 -0.012 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.288 -6.951 1.352 1.00 0.00 C ATOM 0 H VAL A 9 -7.864 -5.044 2.800 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.756 -6.797 2.583 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.214 -5.460 0.273 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.856 -7.621 -0.850 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.318 -6.851 -0.390 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.959 -8.205 0.572 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.890 -7.251 0.494 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.077 -7.823 1.970 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.836 -6.214 1.939 1.00 0.00 H new ATOM 178 N ILE A 10 -5.184 -4.008 0.884 1.00 0.00 N ATOM 179 CA ILE A 10 -4.136 -3.161 0.340 1.00 0.00 C ATOM 180 C ILE A 10 -3.146 -2.751 1.426 1.00 0.00 C ATOM 181 O ILE A 10 -1.937 -2.712 1.196 1.00 0.00 O ATOM 182 CB ILE A 10 -4.721 -1.897 -0.325 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.694 -2.288 -1.438 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.609 -1.009 -0.872 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.792 -1.271 -1.667 1.00 0.00 C ATOM 0 H ILE A 10 -6.130 -3.666 0.716 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.614 -3.745 -0.418 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.265 -1.330 0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.137 -2.424 -2.365 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.146 -3.249 -1.193 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.045 -0.124 -1.336 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.952 -0.705 -0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.034 -1.562 -1.615 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.444 -1.614 -2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.374 -1.152 -0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.350 -0.314 -1.943 1.00 0.00 H new ATOM 197 N ARG A 11 -3.669 -2.449 2.609 1.00 0.00 N ATOM 198 CA ARG A 11 -2.840 -2.044 3.734 1.00 0.00 C ATOM 199 C ARG A 11 -1.803 -3.114 4.072 1.00 0.00 C ATOM 200 O ARG A 11 -0.801 -2.833 4.732 1.00 0.00 O ATOM 201 CB ARG A 11 -3.712 -1.755 4.958 1.00 0.00 C ATOM 202 CG ARG A 11 -2.932 -1.214 6.147 1.00 0.00 C ATOM 203 CD ARG A 11 -3.059 -2.121 7.360 1.00 0.00 C ATOM 204 NE ARG A 11 -2.013 -1.864 8.347 1.00 0.00 N ATOM 205 CZ ARG A 11 -2.037 -0.846 9.204 1.00 0.00 C ATOM 206 NH1 ARG A 11 -3.050 0.011 9.199 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.045 -0.685 10.068 1.00 0.00 N ATOM 0 H ARG A 11 -4.668 -2.478 2.812 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.310 -1.135 3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.483 -1.036 4.683 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.222 -2.671 5.255 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.881 -1.112 5.877 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.295 -0.217 6.398 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.036 -1.976 7.821 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.009 -3.162 7.041 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.218 -2.502 8.381 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.816 -0.109 8.536 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.063 0.789 9.858 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.264 -1.341 10.076 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.063 0.095 10.725 1.00 0.00 H new ATOM 221 N THR A 12 -2.040 -4.337 3.608 1.00 0.00 N ATOM 222 CA THR A 12 -1.120 -5.438 3.852 1.00 0.00 C ATOM 223 C THR A 12 0.018 -5.378 2.850 1.00 0.00 C ATOM 224 O THR A 12 1.194 -5.394 3.217 1.00 0.00 O ATOM 225 CB THR A 12 -1.846 -6.780 3.748 1.00 0.00 C ATOM 226 OG1 THR A 12 -2.923 -6.840 4.667 1.00 0.00 O ATOM 227 CG2 THR A 12 -0.947 -7.968 4.014 1.00 0.00 C ATOM 0 H THR A 12 -2.863 -4.589 3.060 1.00 0.00 H new ATOM 0 HA THR A 12 -0.718 -5.346 4.861 1.00 0.00 H new ATOM 0 HB THR A 12 -2.202 -6.838 2.719 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.589 -6.159 4.435 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.524 -8.888 3.924 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.133 -7.978 3.289 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.535 -7.895 5.021 1.00 0.00 H new ATOM 235 N VAL A 13 -0.346 -5.287 1.579 1.00 0.00 N ATOM 236 CA VAL A 13 0.626 -5.198 0.511 1.00 0.00 C ATOM 237 C VAL A 13 1.495 -3.962 0.698 1.00 0.00 C ATOM 238 O VAL A 13 2.686 -3.971 0.390 1.00 0.00 O ATOM 239 CB VAL A 13 -0.056 -5.127 -0.867 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.979 -5.160 -1.983 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.059 -6.261 -1.027 1.00 0.00 C ATOM 0 H VAL A 13 -1.317 -5.273 1.266 1.00 0.00 H new ATOM 0 HA VAL A 13 1.240 -6.097 0.550 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.596 -4.182 -0.933 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.475 -5.109 -2.948 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.653 -4.309 -1.880 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.551 -6.086 -1.921 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.531 -6.194 -2.007 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.544 -7.218 -0.937 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.821 -6.185 -0.252 1.00 0.00 H new ATOM 251 N ILE A 14 0.881 -2.900 1.214 1.00 0.00 N ATOM 252 CA ILE A 14 1.588 -1.654 1.453 1.00 0.00 C ATOM 253 C ILE A 14 2.674 -1.839 2.506 1.00 0.00 C ATOM 254 O ILE A 14 3.801 -1.373 2.341 1.00 0.00 O ATOM 255 CB ILE A 14 0.624 -0.531 1.896 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.391 -0.239 0.789 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.393 0.733 2.256 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.673 0.387 1.293 1.00 0.00 C ATOM 0 H ILE A 14 -0.105 -2.882 1.473 1.00 0.00 H new ATOM 0 HA ILE A 14 2.050 -1.361 0.510 1.00 0.00 H new ATOM 0 HB ILE A 14 0.090 -0.868 2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.065 0.426 0.056 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.629 -1.168 0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.693 1.509 2.565 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.082 0.519 3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.956 1.076 1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.345 0.566 0.454 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.152 -0.286 2.004 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.447 1.333 1.785 1.00 0.00 H new ATOM 270 N ALA A 15 2.327 -2.531 3.585 1.00 0.00 N ATOM 271 CA ALA A 15 3.271 -2.786 4.664 1.00 0.00 C ATOM 272 C ALA A 15 4.499 -3.528 4.149 1.00 0.00 C ATOM 273 O ALA A 15 5.606 -3.347 4.656 1.00 0.00 O ATOM 274 CB ALA A 15 2.600 -3.580 5.776 1.00 0.00 C ATOM 0 H ALA A 15 1.398 -2.925 3.735 1.00 0.00 H new ATOM 0 HA ALA A 15 3.597 -1.827 5.065 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.317 -3.763 6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.755 -3.014 6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.246 -4.532 5.381 1.00 0.00 H new ATOM 280 N GLY A 16 4.294 -4.362 3.135 1.00 0.00 N ATOM 281 CA GLY A 16 5.392 -5.118 2.561 1.00 0.00 C ATOM 282 C GLY A 16 6.028 -4.420 1.372 1.00 0.00 C ATOM 283 O GLY A 16 7.025 -4.894 0.829 1.00 0.00 O ATOM 0 H GLY A 16 3.386 -4.528 2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.150 -5.287 3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.029 -6.098 2.250 1.00 0.00 H new ATOM 287 N TYR A 17 5.453 -3.289 0.965 1.00 0.00 N ATOM 288 CA TYR A 17 5.977 -2.532 -0.165 1.00 0.00 C ATOM 289 C TYR A 17 6.687 -1.272 0.313 1.00 0.00 C ATOM 290 O TYR A 17 7.709 -0.873 -0.244 1.00 0.00 O ATOM 291 CB TYR A 17 4.848 -2.162 -1.129 1.00 0.00 C ATOM 292 CG TYR A 17 5.271 -2.152 -2.581 1.00 0.00 C ATOM 293 CD1 TYR A 17 6.195 -1.227 -3.047 1.00 0.00 C ATOM 294 CD2 TYR A 17 4.745 -3.068 -3.484 1.00 0.00 C ATOM 295 CE1 TYR A 17 6.586 -1.216 -4.374 1.00 0.00 C ATOM 296 CE2 TYR A 17 5.131 -3.063 -4.810 1.00 0.00 C ATOM 297 CZ TYR A 17 6.051 -2.135 -5.250 1.00 0.00 C ATOM 298 OH TYR A 17 6.437 -2.127 -6.571 1.00 0.00 O ATOM 0 H TYR A 17 4.627 -2.880 1.401 1.00 0.00 H new ATOM 0 HA TYR A 17 6.698 -3.160 -0.689 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.028 -2.869 -1.003 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.464 -1.177 -0.864 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.615 -0.505 -2.363 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.023 -3.795 -3.143 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.307 -0.491 -4.721 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.714 -3.783 -5.499 1.00 0.00 H new ATOM 0 HH TYR A 17 5.968 -2.839 -7.053 1.00 0.00 H new ATOM 308 N ASN A 18 6.138 -0.649 1.350 1.00 0.00 N ATOM 309 CA ASN A 18 6.713 0.562 1.908 1.00 0.00 C ATOM 310 C ASN A 18 7.836 0.246 2.899 1.00 0.00 C ATOM 311 O ASN A 18 8.346 1.141 3.570 1.00 0.00 O ATOM 312 CB ASN A 18 5.625 1.376 2.603 1.00 0.00 C ATOM 313 CG ASN A 18 4.990 0.630 3.759 1.00 0.00 C ATOM 314 OD1 ASN A 18 5.521 -0.377 4.231 1.00 0.00 O ATOM 315 ND2 ASN A 18 3.846 1.119 4.223 1.00 0.00 N ATOM 0 H ASN A 18 5.291 -0.967 1.821 1.00 0.00 H new ATOM 0 HA ASN A 18 7.141 1.140 1.089 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.052 2.310 2.969 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.855 1.640 1.878 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.372 0.658 5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.441 1.956 3.803 1.00 0.00 H new ATOM 322 N LEU A 19 8.220 -1.026 2.984 1.00 0.00 N ATOM 323 CA LEU A 19 9.283 -1.440 3.888 1.00 0.00 C ATOM 324 C LEU A 19 10.566 -1.718 3.113 1.00 0.00 C ATOM 325 O LEU A 19 11.610 -1.130 3.390 1.00 0.00 O ATOM 326 CB LEU A 19 8.862 -2.687 4.672 1.00 0.00 C ATOM 327 CG LEU A 19 8.295 -2.413 6.067 1.00 0.00 C ATOM 328 CD1 LEU A 19 7.736 -3.690 6.678 1.00 0.00 C ATOM 329 CD2 LEU A 19 9.365 -1.812 6.967 1.00 0.00 C ATOM 0 H LEU A 19 7.810 -1.784 2.438 1.00 0.00 H new ATOM 0 HA LEU A 19 9.469 -0.629 4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.114 -3.227 4.092 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.725 -3.345 4.770 1.00 0.00 H new ATOM 0 HG LEU A 19 7.481 -1.695 5.973 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.338 -3.475 7.669 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.940 -4.079 6.043 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.530 -4.432 6.759 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.945 -1.623 7.955 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.200 -2.507 7.054 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.717 -0.874 6.537 1.00 0.00 H new ATOM 341 N TYR A 20 10.479 -2.610 2.131 1.00 0.00 N ATOM 342 CA TYR A 20 11.635 -2.954 1.311 1.00 0.00 C ATOM 343 C TYR A 20 12.218 -1.705 0.657 1.00 0.00 C ATOM 344 O TYR A 20 13.377 -1.357 0.880 1.00 0.00 O ATOM 345 CB TYR A 20 11.241 -3.973 0.239 1.00 0.00 C ATOM 346 CG TYR A 20 11.628 -5.393 0.581 1.00 0.00 C ATOM 347 CD1 TYR A 20 12.946 -5.725 0.871 1.00 0.00 C ATOM 348 CD2 TYR A 20 10.676 -6.405 0.614 1.00 0.00 C ATOM 349 CE1 TYR A 20 13.303 -7.023 1.184 1.00 0.00 C ATOM 350 CE2 TYR A 20 11.026 -7.704 0.926 1.00 0.00 C ATOM 351 CZ TYR A 20 12.339 -8.009 1.210 1.00 0.00 C ATOM 352 OH TYR A 20 12.692 -9.301 1.521 1.00 0.00 O ATOM 0 H TYR A 20 9.623 -3.106 1.884 1.00 0.00 H new ATOM 0 HA TYR A 20 12.395 -3.396 1.956 1.00 0.00 H new ATOM 0 HB2 TYR A 20 10.163 -3.927 0.085 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.711 -3.695 -0.705 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.704 -4.956 0.851 1.00 0.00 H new ATOM 0 HD2 TYR A 20 9.645 -6.172 0.392 1.00 0.00 H new ATOM 0 HE1 TYR A 20 14.332 -7.264 1.407 1.00 0.00 H new ATOM 0 HE2 TYR A 20 10.273 -8.478 0.947 1.00 0.00 H new ATOM 0 HH TYR A 20 11.896 -9.872 1.497 1.00 0.00 H new ATOM 362 N ARG A 21 11.404 -1.036 -0.153 1.00 0.00 N ATOM 363 CA ARG A 21 11.830 0.172 -0.842 1.00 0.00 C ATOM 364 C ARG A 21 12.273 1.241 0.150 1.00 0.00 C ATOM 365 O ARG A 21 13.365 1.795 0.036 1.00 0.00 O ATOM 366 CB ARG A 21 10.700 0.709 -1.720 1.00 0.00 C ATOM 367 CG ARG A 21 11.182 1.596 -2.858 1.00 0.00 C ATOM 368 CD ARG A 21 10.243 2.769 -3.087 1.00 0.00 C ATOM 369 NE ARG A 21 9.362 2.550 -4.232 1.00 0.00 N ATOM 370 CZ ARG A 21 8.305 3.313 -4.510 1.00 0.00 C ATOM 371 NH1 ARG A 21 7.998 4.342 -3.731 1.00 0.00 N ATOM 372 NH2 ARG A 21 7.556 3.044 -5.570 1.00 0.00 N ATOM 0 H ARG A 21 10.442 -1.313 -0.347 1.00 0.00 H new ATOM 0 HA ARG A 21 12.681 -0.083 -1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.144 -0.131 -2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.006 1.275 -1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.182 1.968 -2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.259 1.007 -3.772 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.641 2.932 -2.193 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.827 3.675 -3.247 1.00 0.00 H new ATOM 0 HE ARG A 21 9.568 1.768 -4.854 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.572 4.553 -2.915 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.188 4.923 -3.949 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.789 2.254 -6.172 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.747 3.627 -5.784 1.00 0.00 H new ATOM 386 N ALA A 22 11.414 1.526 1.120 1.00 0.00 N ATOM 387 CA ALA A 22 11.710 2.532 2.135 1.00 0.00 C ATOM 388 C ALA A 22 12.985 2.188 2.896 1.00 0.00 C ATOM 389 O ALA A 22 13.941 2.964 2.903 1.00 0.00 O ATOM 390 CB ALA A 22 10.541 2.671 3.096 1.00 0.00 C ATOM 0 H ALA A 22 10.505 1.075 1.226 1.00 0.00 H new ATOM 0 HA ALA A 22 11.867 3.485 1.630 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.776 3.425 3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.651 2.973 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.357 1.715 3.586 1.00 0.00 H new ATOM 396 N ILE A 23 12.996 1.022 3.537 1.00 0.00 N ATOM 397 CA ILE A 23 14.157 0.583 4.302 1.00 0.00 C ATOM 398 C ILE A 23 15.429 0.672 3.463 1.00 0.00 C ATOM 399 O ILE A 23 16.459 1.159 3.927 1.00 0.00 O ATOM 400 CB ILE A 23 13.980 -0.862 4.819 1.00 0.00 C ATOM 401 CG1 ILE A 23 12.810 -0.933 5.802 1.00 0.00 C ATOM 402 CG2 ILE A 23 15.259 -1.358 5.483 1.00 0.00 C ATOM 403 CD1 ILE A 23 12.280 -2.336 6.007 1.00 0.00 C ATOM 0 H ILE A 23 12.215 0.366 3.541 1.00 0.00 H new ATOM 0 HA ILE A 23 14.247 1.250 5.159 1.00 0.00 H new ATOM 0 HB ILE A 23 13.764 -1.507 3.968 1.00 0.00 H new ATOM 0 HG12 ILE A 23 13.128 -0.529 6.763 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.002 -0.297 5.440 1.00 0.00 H new ATOM 0 HG21 ILE A 23 15.112 -2.377 5.840 1.00 0.00 H new ATOM 0 HG22 ILE A 23 16.075 -1.341 4.760 1.00 0.00 H new ATOM 0 HG23 ILE A 23 15.506 -0.711 6.325 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.452 -2.312 6.716 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.931 -2.736 5.055 1.00 0.00 H new ATOM 0 HD13 ILE A 23 13.074 -2.971 6.398 1.00 0.00 H new ATOM 415 N LYS A 24 15.346 0.199 2.226 1.00 0.00 N ATOM 416 CA LYS A 24 16.481 0.223 1.317 1.00 0.00 C ATOM 417 C LYS A 24 17.017 1.643 1.151 1.00 0.00 C ATOM 418 O LYS A 24 18.220 1.848 0.986 1.00 0.00 O ATOM 419 CB LYS A 24 16.086 -0.350 -0.045 1.00 0.00 C ATOM 420 CG LYS A 24 16.444 -1.817 -0.215 1.00 0.00 C ATOM 421 CD LYS A 24 17.862 -1.987 -0.738 1.00 0.00 C ATOM 422 CE LYS A 24 18.812 -2.440 0.361 1.00 0.00 C ATOM 423 NZ LYS A 24 18.702 -3.902 0.623 1.00 0.00 N ATOM 0 H LYS A 24 14.499 -0.208 1.829 1.00 0.00 H new ATOM 0 HA LYS A 24 17.270 -0.395 1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.012 -0.228 -0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.576 0.228 -0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.344 -2.330 0.741 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.742 -2.287 -0.904 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.867 -2.716 -1.548 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.212 -1.043 -1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.836 -2.198 0.078 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.596 -1.890 1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.365 -4.170 1.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.731 -4.130 0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.933 -4.428 -0.244 1.00 0.00 H new ATOM 437 N LYS A 25 16.115 2.619 1.197 1.00 0.00 N ATOM 438 CA LYS A 25 16.496 4.019 1.052 1.00 0.00 C ATOM 439 C LYS A 25 17.298 4.492 2.260 1.00 0.00 C ATOM 440 O LYS A 25 16.733 4.830 3.300 1.00 0.00 O ATOM 441 CB LYS A 25 15.252 4.892 0.877 1.00 0.00 C ATOM 442 CG LYS A 25 15.530 6.210 0.171 1.00 0.00 C ATOM 443 CD LYS A 25 14.894 7.381 0.904 1.00 0.00 C ATOM 444 CE LYS A 25 14.928 8.647 0.064 1.00 0.00 C ATOM 445 NZ LYS A 25 16.187 9.416 0.270 1.00 0.00 N ATOM 0 H LYS A 25 15.116 2.466 1.333 1.00 0.00 H new ATOM 0 HA LYS A 25 17.122 4.110 0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.505 4.336 0.311 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.821 5.098 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.606 6.366 0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.146 6.166 -0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.862 7.137 1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.419 7.552 1.844 1.00 0.00 H new ATOM 0 HE2 LYS A 25 14.830 8.386 -0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.074 9.274 0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 16.171 10.272 -0.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.268 9.687 1.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.001 8.827 0.004 1.00 0.00 H new ATOM 459 N LYS A 26 18.620 4.516 2.114 1.00 0.00 N ATOM 460 CA LYS A 26 19.501 4.949 3.193 1.00 0.00 C ATOM 461 C LYS A 26 19.364 4.037 4.407 1.00 0.00 C ATOM 462 O LYS A 26 20.252 4.086 5.284 1.00 0.00 O ATOM 463 CB LYS A 26 19.188 6.393 3.586 1.00 0.00 C ATOM 464 CG LYS A 26 19.246 7.368 2.419 1.00 0.00 C ATOM 465 CD LYS A 26 20.070 8.601 2.759 1.00 0.00 C ATOM 466 CE LYS A 26 20.704 9.212 1.518 1.00 0.00 C ATOM 467 NZ LYS A 26 20.356 10.651 1.368 1.00 0.00 N ATOM 468 OXT LYS A 26 18.370 3.284 4.472 1.00 0.00 O ATOM 0 H LYS A 26 19.104 4.241 1.259 1.00 0.00 H new ATOM 0 HA LYS A 26 20.529 4.892 2.834 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.194 6.432 4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 26 19.894 6.714 4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 26 19.676 6.871 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.235 7.670 2.146 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.434 9.341 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 26 20.850 8.333 3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 26 21.787 9.104 1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.374 8.665 0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 20.807 11.030 0.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 19.324 10.752 1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.693 11.178 2.199 1.00 0.00 H new TER 482 LYS A 26