USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 Set 1.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 137:sc= -4.14! (180deg=-8.08!) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0322) USER MOD Single : A 22 GLN : amide:sc= -2.73 K(o=-2.7,f=-4.4!) USER MOD Single : A 24 THR OG1 : rot -130:sc= -0.134 USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= -0.0355 (180deg=-0.361) USER MOD Single : A 27 ASN : amide:sc= -1.62 K(o=-1.6,f=-9.5!) USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0537) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 2 -6.141 -11.575 -1.793 1.00 0.00 N ATOM 2 CA ILE A 2 -5.540 -10.716 -0.746 1.00 0.00 C ATOM 3 C ILE A 2 -4.403 -9.877 -1.318 1.00 0.00 C ATOM 4 O ILE A 2 -4.009 -10.051 -2.454 1.00 0.00 O ATOM 5 CB ILE A 2 -4.979 -11.624 0.362 1.00 0.00 C ATOM 6 CG1 ILE A 2 -6.050 -12.643 0.804 1.00 0.00 C ATOM 7 CG2 ILE A 2 -4.548 -10.741 1.581 1.00 0.00 C ATOM 8 CD1 ILE A 2 -7.378 -11.928 1.097 1.00 0.00 C ATOM 0 HA ILE A 2 -6.304 -10.045 -0.354 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.115 -12.169 -0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.196 -13.389 0.023 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.711 -13.174 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.150 -11.379 2.370 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.782 -10.033 1.265 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.413 -10.195 1.958 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.124 -12.659 1.408 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.231 -11.199 1.894 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.723 -11.418 0.198 1.00 0.00 H new ATOM 20 N ALA A 3 -3.896 -8.978 -0.515 1.00 0.00 N ATOM 21 CA ALA A 3 -2.782 -8.114 -0.989 1.00 0.00 C ATOM 22 C ALA A 3 -1.451 -8.849 -0.909 1.00 0.00 C ATOM 23 O ALA A 3 -0.568 -8.462 -0.169 1.00 0.00 O ATOM 24 CB ALA A 3 -2.721 -6.880 -0.080 1.00 0.00 C ATOM 0 H ALA A 3 -4.205 -8.808 0.442 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.960 -7.835 -2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.911 -6.228 -0.406 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.666 -6.340 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.543 -7.194 0.948 1.00 0.00 H new ATOM 30 N MET A 4 -1.334 -9.910 -1.685 1.00 0.00 N ATOM 31 CA MET A 4 -0.069 -10.715 -1.692 1.00 0.00 C ATOM 32 C MET A 4 0.676 -10.716 -3.065 1.00 0.00 C ATOM 33 O MET A 4 1.885 -10.841 -3.088 1.00 0.00 O ATOM 34 CB MET A 4 -0.434 -12.169 -1.335 1.00 0.00 C ATOM 35 CG MET A 4 -0.739 -12.250 0.162 1.00 0.00 C ATOM 36 SD MET A 4 -1.250 -13.856 0.819 1.00 0.00 S ATOM 37 CE MET A 4 -1.412 -13.354 2.549 1.00 0.00 C ATOM 0 H MET A 4 -2.063 -10.250 -2.313 1.00 0.00 H new ATOM 0 HA MET A 4 0.608 -10.258 -0.971 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.299 -12.494 -1.914 1.00 0.00 H new ATOM 0 HB3 MET A 4 0.389 -12.837 -1.589 1.00 0.00 H new ATOM 0 HG2 MET A 4 0.151 -11.931 0.705 1.00 0.00 H new ATOM 0 HG3 MET A 4 -1.525 -11.529 0.386 1.00 0.00 H new ATOM 0 HE1 MET A 4 -1.725 -14.209 3.148 1.00 0.00 H new ATOM 0 HE2 MET A 4 -0.452 -12.988 2.913 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.156 -12.562 2.630 1.00 0.00 H new ATOM 47 N PRO A 5 -0.041 -10.577 -4.198 1.00 0.00 N ATOM 48 CA PRO A 5 0.634 -10.578 -5.501 1.00 0.00 C ATOM 49 C PRO A 5 1.617 -9.397 -5.624 1.00 0.00 C ATOM 50 O PRO A 5 1.320 -8.382 -6.223 1.00 0.00 O ATOM 51 CB PRO A 5 -0.518 -10.479 -6.557 1.00 0.00 C ATOM 52 CG PRO A 5 -1.867 -10.516 -5.763 1.00 0.00 C ATOM 53 CD PRO A 5 -1.510 -10.419 -4.256 1.00 0.00 C ATOM 0 HA PRO A 5 1.237 -11.475 -5.645 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.435 -9.558 -7.134 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.464 -11.305 -7.266 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.512 -9.689 -6.060 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.412 -11.437 -5.972 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.820 -9.461 -3.838 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.013 -11.196 -3.681 1.00 0.00 H new ATOM 61 N SER A 6 2.775 -9.568 -5.045 1.00 0.00 N ATOM 62 CA SER A 6 3.795 -8.494 -5.103 1.00 0.00 C ATOM 63 C SER A 6 3.219 -7.160 -4.649 1.00 0.00 C ATOM 64 O SER A 6 3.657 -6.113 -5.083 1.00 0.00 O ATOM 65 CB SER A 6 4.276 -8.359 -6.556 1.00 0.00 C ATOM 66 OG SER A 6 5.138 -9.471 -6.742 1.00 0.00 O ATOM 0 H SER A 6 3.054 -10.406 -4.536 1.00 0.00 H new ATOM 0 HA SER A 6 4.618 -8.756 -4.438 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.441 -8.381 -7.256 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.801 -7.417 -6.716 1.00 0.00 H new ATOM 0 HG SER A 6 5.492 -9.461 -7.656 1.00 0.00 H new ATOM 72 N VAL A 7 2.242 -7.217 -3.776 1.00 0.00 N ATOM 73 CA VAL A 7 1.623 -5.951 -3.280 1.00 0.00 C ATOM 74 C VAL A 7 2.356 -5.437 -2.049 1.00 0.00 C ATOM 75 O VAL A 7 2.938 -4.375 -2.069 1.00 0.00 O ATOM 76 CB VAL A 7 0.163 -6.238 -2.894 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.508 -4.928 -2.473 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.575 -6.816 -4.101 1.00 0.00 C ATOM 0 H VAL A 7 1.851 -8.076 -3.390 1.00 0.00 H new ATOM 0 HA VAL A 7 1.681 -5.199 -4.066 1.00 0.00 H new ATOM 0 HB VAL A 7 0.132 -6.952 -2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.545 -5.122 -2.197 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.022 -4.506 -1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.480 -4.222 -3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.611 -7.021 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.549 -6.098 -4.921 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.092 -7.742 -4.414 1.00 0.00 H new ATOM 88 N ARG A 8 2.315 -6.201 -0.996 1.00 0.00 N ATOM 89 CA ARG A 8 3.005 -5.762 0.237 1.00 0.00 C ATOM 90 C ARG A 8 4.514 -5.721 0.035 1.00 0.00 C ATOM 91 O ARG A 8 5.174 -4.808 0.487 1.00 0.00 O ATOM 92 CB ARG A 8 2.682 -6.756 1.360 1.00 0.00 C ATOM 93 CG ARG A 8 3.253 -6.225 2.682 1.00 0.00 C ATOM 94 CD ARG A 8 2.611 -6.980 3.846 1.00 0.00 C ATOM 95 NE ARG A 8 1.196 -6.537 3.987 1.00 0.00 N ATOM 96 CZ ARG A 8 0.435 -7.094 4.890 1.00 0.00 C ATOM 97 NH1 ARG A 8 0.896 -7.230 6.104 1.00 0.00 N ATOM 98 NH2 ARG A 8 -0.758 -7.497 4.549 1.00 0.00 N ATOM 0 H ARG A 8 1.838 -7.101 -0.939 1.00 0.00 H new ATOM 0 HA ARG A 8 2.662 -4.759 0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.604 -6.891 1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.109 -7.733 1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.335 -6.354 2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.057 -5.157 2.774 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.654 -8.054 3.667 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.160 -6.788 4.768 1.00 0.00 H new ATOM 0 HE ARG A 8 0.824 -5.804 3.383 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.835 -6.904 6.333 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.317 -7.663 6.824 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.083 -7.375 3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.366 -7.934 5.242 1.00 0.00 H new ATOM 112 N LYS A 9 5.039 -6.709 -0.641 1.00 0.00 N ATOM 113 CA LYS A 9 6.502 -6.727 -0.870 1.00 0.00 C ATOM 114 C LYS A 9 6.960 -5.418 -1.485 1.00 0.00 C ATOM 115 O LYS A 9 8.038 -4.942 -1.198 1.00 0.00 O ATOM 116 CB LYS A 9 6.827 -7.883 -1.831 1.00 0.00 C ATOM 117 CG LYS A 9 6.672 -9.241 -1.085 1.00 0.00 C ATOM 118 CD LYS A 9 6.205 -10.317 -2.072 1.00 0.00 C ATOM 119 CE LYS A 9 6.205 -11.679 -1.372 1.00 0.00 C ATOM 120 NZ LYS A 9 5.080 -11.764 -0.398 1.00 0.00 N ATOM 0 H LYS A 9 4.520 -7.493 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 9 7.018 -6.861 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.160 -7.852 -2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.843 -7.779 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.622 -9.532 -0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.953 -9.141 -0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.205 -10.083 -2.437 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.864 -10.341 -2.940 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.115 -12.475 -2.111 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.153 -11.829 -0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.042 -12.722 0.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.228 -11.072 0.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.184 -11.558 -0.884 1.00 0.00 H new ATOM 134 N TYR A 10 6.144 -4.859 -2.328 1.00 0.00 N ATOM 135 CA TYR A 10 6.533 -3.588 -2.952 1.00 0.00 C ATOM 136 C TYR A 10 6.672 -2.525 -1.870 1.00 0.00 C ATOM 137 O TYR A 10 7.668 -1.839 -1.783 1.00 0.00 O ATOM 138 CB TYR A 10 5.427 -3.195 -3.952 1.00 0.00 C ATOM 139 CG TYR A 10 5.503 -1.702 -4.259 1.00 0.00 C ATOM 140 CD1 TYR A 10 6.275 -1.240 -5.296 1.00 0.00 C ATOM 141 CD2 TYR A 10 4.789 -0.806 -3.498 1.00 0.00 C ATOM 142 CE1 TYR A 10 6.330 0.110 -5.574 1.00 0.00 C ATOM 143 CE2 TYR A 10 4.842 0.536 -3.771 1.00 0.00 C ATOM 144 CZ TYR A 10 5.614 1.009 -4.815 1.00 0.00 C ATOM 145 OH TYR A 10 5.665 2.359 -5.093 1.00 0.00 O ATOM 0 H TYR A 10 5.235 -5.229 -2.605 1.00 0.00 H new ATOM 0 HA TYR A 10 7.486 -3.681 -3.473 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.537 -3.769 -4.872 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.449 -3.440 -3.539 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.842 -1.936 -5.897 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.182 -1.163 -2.679 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.939 0.465 -6.393 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.276 1.229 -3.166 1.00 0.00 H new ATOM 0 HH TYR A 10 5.098 2.845 -4.458 1.00 0.00 H new ATOM 155 N ALA A 11 5.661 -2.409 -1.075 1.00 0.00 N ATOM 156 CA ALA A 11 5.694 -1.411 0.009 1.00 0.00 C ATOM 157 C ALA A 11 6.977 -1.544 0.803 1.00 0.00 C ATOM 158 O ALA A 11 7.602 -0.566 1.165 1.00 0.00 O ATOM 159 CB ALA A 11 4.515 -1.686 0.945 1.00 0.00 C ATOM 0 H ALA A 11 4.808 -2.966 -1.130 1.00 0.00 H new ATOM 0 HA ALA A 11 5.636 -0.409 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.518 -0.959 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.582 -1.604 0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.605 -2.691 1.357 1.00 0.00 H new ATOM 165 N ARG A 12 7.341 -2.761 1.060 1.00 0.00 N ATOM 166 CA ARG A 12 8.579 -3.008 1.827 1.00 0.00 C ATOM 167 C ARG A 12 9.796 -2.473 1.081 1.00 0.00 C ATOM 168 O ARG A 12 10.633 -1.804 1.653 1.00 0.00 O ATOM 169 CB ARG A 12 8.745 -4.529 2.016 1.00 0.00 C ATOM 170 CG ARG A 12 7.732 -5.024 3.049 1.00 0.00 C ATOM 171 CD ARG A 12 8.014 -6.496 3.358 1.00 0.00 C ATOM 172 NE ARG A 12 9.366 -6.608 3.994 1.00 0.00 N ATOM 173 CZ ARG A 12 10.072 -7.699 3.833 1.00 0.00 C ATOM 174 NH1 ARG A 12 9.898 -8.691 4.660 1.00 0.00 N ATOM 175 NH2 ARG A 12 10.924 -7.756 2.846 1.00 0.00 N ATOM 0 H ARG A 12 6.833 -3.597 0.771 1.00 0.00 H new ATOM 0 HA ARG A 12 8.505 -2.500 2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.595 -5.043 1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.759 -4.758 2.345 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.801 -4.428 3.959 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.718 -4.907 2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.249 -6.894 4.025 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.978 -7.087 2.443 1.00 0.00 H new ATOM 0 HE ARG A 12 9.735 -5.837 4.550 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.220 -8.610 5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.440 -9.548 4.549 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.030 -6.960 2.217 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.484 -8.597 2.703 1.00 0.00 H new ATOM 189 N GLU A 13 9.870 -2.777 -0.188 1.00 0.00 N ATOM 190 CA GLU A 13 11.025 -2.293 -0.985 1.00 0.00 C ATOM 191 C GLU A 13 11.232 -0.794 -0.795 1.00 0.00 C ATOM 192 O GLU A 13 12.324 -0.349 -0.505 1.00 0.00 O ATOM 193 CB GLU A 13 10.750 -2.570 -2.474 1.00 0.00 C ATOM 194 CG GLU A 13 10.881 -4.072 -2.739 1.00 0.00 C ATOM 195 CD GLU A 13 10.398 -4.384 -4.159 1.00 0.00 C ATOM 196 OE1 GLU A 13 10.069 -3.428 -4.845 1.00 0.00 O ATOM 197 OE2 GLU A 13 10.387 -5.561 -4.479 1.00 0.00 O ATOM 0 H GLU A 13 9.186 -3.334 -0.699 1.00 0.00 H new ATOM 0 HA GLU A 13 11.922 -2.814 -0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.750 -2.227 -2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.454 -2.016 -3.095 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.919 -4.384 -2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.294 -4.633 -2.012 1.00 0.00 H new ATOM 204 N LYS A 14 10.178 -0.039 -0.963 1.00 0.00 N ATOM 205 CA LYS A 14 10.303 1.434 -0.795 1.00 0.00 C ATOM 206 C LYS A 14 10.310 1.819 0.686 1.00 0.00 C ATOM 207 O LYS A 14 10.844 2.846 1.059 1.00 0.00 O ATOM 208 CB LYS A 14 9.106 2.105 -1.489 1.00 0.00 C ATOM 209 CG LYS A 14 7.804 1.607 -0.861 1.00 0.00 C ATOM 210 CD LYS A 14 6.623 2.208 -1.628 1.00 0.00 C ATOM 211 CE LYS A 14 6.640 3.743 -1.516 1.00 0.00 C ATOM 212 NZ LYS A 14 7.423 4.330 -2.639 1.00 0.00 N ATOM 0 H LYS A 14 9.247 -0.376 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 14 11.243 1.765 -1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.177 3.188 -1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.117 1.879 -2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.761 0.518 -0.895 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.757 1.895 0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.673 1.912 -2.676 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.686 1.818 -1.231 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.620 4.128 -1.533 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.077 4.041 -0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.920 5.158 -3.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.360 4.622 -2.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.537 3.621 -3.391 1.00 0.00 H new ATOM 226 N GLY A 15 9.714 0.984 1.508 1.00 0.00 N ATOM 227 CA GLY A 15 9.673 1.281 2.983 1.00 0.00 C ATOM 228 C GLY A 15 8.349 1.950 3.381 1.00 0.00 C ATOM 229 O GLY A 15 8.323 3.113 3.736 1.00 0.00 O ATOM 0 H GLY A 15 9.257 0.116 1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.799 0.356 3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.506 1.932 3.248 1.00 0.00 H new ATOM 233 N VAL A 16 7.273 1.200 3.313 1.00 0.00 N ATOM 234 CA VAL A 16 5.940 1.773 3.684 1.00 0.00 C ATOM 235 C VAL A 16 5.048 0.686 4.291 1.00 0.00 C ATOM 236 O VAL A 16 5.138 -0.470 3.927 1.00 0.00 O ATOM 237 CB VAL A 16 5.265 2.325 2.404 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.781 2.625 2.687 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.953 3.630 1.983 1.00 0.00 C ATOM 0 H VAL A 16 7.260 0.223 3.019 1.00 0.00 H new ATOM 0 HA VAL A 16 6.078 2.568 4.416 1.00 0.00 H new ATOM 0 HB VAL A 16 5.350 1.582 1.611 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.310 3.013 1.784 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.277 1.709 2.994 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.705 3.366 3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.477 4.018 1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.864 4.363 2.785 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.007 3.437 1.783 1.00 0.00 H new ATOM 249 N ASP A 17 4.199 1.086 5.209 1.00 0.00 N ATOM 250 CA ASP A 17 3.284 0.097 5.859 1.00 0.00 C ATOM 251 C ASP A 17 1.933 0.071 5.152 1.00 0.00 C ATOM 252 O ASP A 17 1.153 0.996 5.261 1.00 0.00 O ATOM 253 CB ASP A 17 3.071 0.529 7.317 1.00 0.00 C ATOM 254 CG ASP A 17 2.367 -0.594 8.082 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.834 -1.459 7.404 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.402 -0.526 9.298 1.00 0.00 O ATOM 0 H ASP A 17 4.101 2.048 5.534 1.00 0.00 H new ATOM 0 HA ASP A 17 3.728 -0.897 5.804 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.029 0.757 7.784 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.473 1.440 7.354 1.00 0.00 H new ATOM 261 N ILE A 18 1.681 -0.996 4.441 1.00 0.00 N ATOM 262 CA ILE A 18 0.389 -1.117 3.712 1.00 0.00 C ATOM 263 C ILE A 18 -0.786 -0.646 4.571 1.00 0.00 C ATOM 264 O ILE A 18 -1.679 0.029 4.101 1.00 0.00 O ATOM 265 CB ILE A 18 0.205 -2.606 3.332 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.759 -2.724 2.156 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.375 -3.413 4.527 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.852 -4.191 1.706 1.00 0.00 C ATOM 0 H ILE A 18 2.315 -1.788 4.335 1.00 0.00 H new ATOM 0 HA ILE A 18 0.410 -0.486 2.824 1.00 0.00 H new ATOM 0 HB ILE A 18 1.182 -3.009 3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.745 -2.359 2.444 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.417 -2.101 1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.496 -4.457 4.237 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.307 -3.349 5.375 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.344 -3.000 4.809 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.542 -4.271 0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.134 -4.541 1.401 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.214 -4.803 2.532 1.00 0.00 H new ATOM 280 N ARG A 19 -0.751 -1.018 5.804 1.00 0.00 N ATOM 281 CA ARG A 19 -1.843 -0.618 6.734 1.00 0.00 C ATOM 282 C ARG A 19 -2.095 0.897 6.718 1.00 0.00 C ATOM 283 O ARG A 19 -3.194 1.339 6.447 1.00 0.00 O ATOM 284 CB ARG A 19 -1.435 -1.041 8.158 1.00 0.00 C ATOM 285 CG ARG A 19 -1.611 -2.559 8.303 1.00 0.00 C ATOM 286 CD ARG A 19 -0.865 -3.049 9.556 1.00 0.00 C ATOM 287 NE ARG A 19 0.568 -3.280 9.209 1.00 0.00 N ATOM 288 CZ ARG A 19 0.909 -4.378 8.585 1.00 0.00 C ATOM 289 NH1 ARG A 19 0.317 -5.497 8.903 1.00 0.00 N ATOM 290 NH2 ARG A 19 1.834 -4.318 7.665 1.00 0.00 N ATOM 0 H ARG A 19 -0.013 -1.586 6.220 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.763 -1.107 6.415 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.399 -0.763 8.350 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.047 -0.520 8.894 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.670 -2.807 8.378 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.227 -3.066 7.418 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.945 -2.311 10.354 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.316 -3.970 9.927 1.00 0.00 H new ATOM 0 HE ARG A 19 1.275 -2.588 9.456 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.400 -5.506 9.628 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.571 -6.362 8.426 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.277 -3.426 7.444 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.114 -5.163 7.167 1.00 0.00 H new ATOM 304 N LEU A 20 -1.077 1.660 7.011 1.00 0.00 N ATOM 305 CA LEU A 20 -1.245 3.140 7.020 1.00 0.00 C ATOM 306 C LEU A 20 -1.844 3.652 5.717 1.00 0.00 C ATOM 307 O LEU A 20 -2.477 4.690 5.693 1.00 0.00 O ATOM 308 CB LEU A 20 0.137 3.789 7.192 1.00 0.00 C ATOM 309 CG LEU A 20 0.731 3.415 8.559 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.157 3.979 8.640 1.00 0.00 C ATOM 311 CD2 LEU A 20 -0.127 4.021 9.695 1.00 0.00 C ATOM 0 H LEU A 20 -0.142 1.325 7.243 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.919 3.396 7.837 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.804 3.460 6.395 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.051 4.872 7.108 1.00 0.00 H new ATOM 0 HG LEU A 20 0.744 2.331 8.670 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.595 3.723 9.605 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.763 3.552 7.841 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.126 5.063 8.532 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.302 3.750 10.659 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.145 5.107 9.598 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.144 3.634 9.629 1.00 0.00 H new ATOM 323 N VAL A 21 -1.643 2.925 4.662 1.00 0.00 N ATOM 324 CA VAL A 21 -2.199 3.374 3.360 1.00 0.00 C ATOM 325 C VAL A 21 -3.719 3.405 3.370 1.00 0.00 C ATOM 326 O VAL A 21 -4.360 2.569 3.969 1.00 0.00 O ATOM 327 CB VAL A 21 -1.727 2.414 2.261 1.00 0.00 C ATOM 328 CG1 VAL A 21 -2.000 3.046 0.899 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.222 2.187 2.409 1.00 0.00 C ATOM 0 H VAL A 21 -1.123 2.047 4.641 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.844 4.388 3.174 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.257 1.465 2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.667 2.370 0.111 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.069 3.231 0.791 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.459 3.989 0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.121 1.505 1.631 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.301 3.139 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.014 1.755 3.388 1.00 0.00 H new ATOM 339 N GLN A 22 -4.263 4.395 2.695 1.00 0.00 N ATOM 340 CA GLN A 22 -5.744 4.541 2.625 1.00 0.00 C ATOM 341 C GLN A 22 -6.164 4.881 1.201 1.00 0.00 C ATOM 342 O GLN A 22 -6.707 5.937 0.942 1.00 0.00 O ATOM 343 CB GLN A 22 -6.141 5.698 3.564 1.00 0.00 C ATOM 344 CG GLN A 22 -6.250 5.167 5.004 1.00 0.00 C ATOM 345 CD GLN A 22 -7.636 4.544 5.223 1.00 0.00 C ATOM 346 OE1 GLN A 22 -8.244 4.019 4.311 1.00 0.00 O ATOM 347 NE2 GLN A 22 -8.168 4.580 6.415 1.00 0.00 N ATOM 0 H GLN A 22 -3.737 5.108 2.190 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.233 3.613 2.921 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.399 6.495 3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.092 6.128 3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.474 4.424 5.188 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.089 5.978 5.714 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.664 5.019 7.185 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.088 4.169 6.576 1.00 0.00 H new ATOM 356 N GLY A 23 -5.900 3.976 0.303 1.00 0.00 N ATOM 357 CA GLY A 23 -6.275 4.221 -1.125 1.00 0.00 C ATOM 358 C GLY A 23 -7.735 3.842 -1.375 1.00 0.00 C ATOM 359 O GLY A 23 -8.639 4.469 -0.862 1.00 0.00 O ATOM 0 H GLY A 23 -5.445 3.082 0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.120 5.271 -1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.626 3.640 -1.781 1.00 0.00 H new ATOM 363 N THR A 24 -7.934 2.821 -2.163 1.00 0.00 N ATOM 364 CA THR A 24 -9.311 2.387 -2.460 1.00 0.00 C ATOM 365 C THR A 24 -9.913 1.671 -1.257 1.00 0.00 C ATOM 366 O THR A 24 -11.035 1.931 -0.869 1.00 0.00 O ATOM 367 CB THR A 24 -9.243 1.417 -3.646 1.00 0.00 C ATOM 368 OG1 THR A 24 -7.981 0.791 -3.541 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.185 2.180 -4.977 1.00 0.00 C ATOM 0 H THR A 24 -7.198 2.274 -2.610 1.00 0.00 H new ATOM 0 HA THR A 24 -9.935 3.250 -2.693 1.00 0.00 H new ATOM 0 HB THR A 24 -10.105 0.750 -3.627 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.521 0.836 -4.405 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.137 1.469 -5.802 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.077 2.798 -5.081 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.300 2.815 -4.994 1.00 0.00 H new ATOM 377 N GLY A 25 -9.148 0.781 -0.694 1.00 0.00 N ATOM 378 CA GLY A 25 -9.633 0.024 0.487 1.00 0.00 C ATOM 379 C GLY A 25 -8.441 -0.500 1.283 1.00 0.00 C ATOM 380 O GLY A 25 -7.734 -1.377 0.834 1.00 0.00 O ATOM 0 H GLY A 25 -8.205 0.545 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.249 0.667 1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.262 -0.806 0.166 1.00 0.00 H new ATOM 384 N LYS A 26 -8.239 0.053 2.447 1.00 0.00 N ATOM 385 CA LYS A 26 -7.101 -0.400 3.282 1.00 0.00 C ATOM 386 C LYS A 26 -7.402 -1.752 3.920 1.00 0.00 C ATOM 387 O LYS A 26 -7.430 -1.882 5.127 1.00 0.00 O ATOM 388 CB LYS A 26 -6.874 0.636 4.397 1.00 0.00 C ATOM 389 CG LYS A 26 -8.217 0.951 5.087 1.00 0.00 C ATOM 390 CD LYS A 26 -7.957 1.624 6.460 1.00 0.00 C ATOM 391 CE LYS A 26 -7.774 0.549 7.544 1.00 0.00 C ATOM 392 NZ LYS A 26 -9.071 -0.125 7.833 1.00 0.00 N ATOM 0 H LYS A 26 -8.811 0.794 2.851 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.216 -0.500 2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.160 0.252 5.125 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.445 1.547 3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.815 1.609 4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.790 0.034 5.224 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.068 2.252 6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.791 2.276 6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.040 -0.187 7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.383 1.004 8.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.047 -0.528 8.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.844 0.568 7.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.229 -0.886 7.141 1.00 0.00 H new ATOM 406 N ASN A 27 -7.616 -2.740 3.093 1.00 0.00 N ATOM 407 CA ASN A 27 -7.917 -4.097 3.620 1.00 0.00 C ATOM 408 C ASN A 27 -7.424 -5.161 2.650 1.00 0.00 C ATOM 409 O ASN A 27 -6.641 -4.881 1.766 1.00 0.00 O ATOM 410 CB ASN A 27 -9.446 -4.218 3.778 1.00 0.00 C ATOM 411 CG ASN A 27 -10.132 -3.622 2.547 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.561 -3.559 1.477 1.00 0.00 O ATOM 413 ND2 ASN A 27 -11.354 -3.175 2.654 1.00 0.00 N ATOM 0 H ASN A 27 -7.595 -2.663 2.076 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.416 -4.243 4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.729 -5.264 3.895 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.772 -3.697 4.678 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.824 -2.776 1.842 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.839 -3.225 3.550 1.00 0.00 H new ATOM 420 N GLY A 28 -7.883 -6.361 2.830 1.00 0.00 N ATOM 421 CA GLY A 28 -7.445 -7.453 1.922 1.00 0.00 C ATOM 422 C GLY A 28 -7.601 -7.032 0.461 1.00 0.00 C ATOM 423 O GLY A 28 -7.082 -7.678 -0.427 1.00 0.00 O ATOM 0 H GLY A 28 -8.539 -6.635 3.562 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.404 -7.706 2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.034 -8.350 2.113 1.00 0.00 H new ATOM 427 N ARG A 29 -8.319 -5.950 0.237 1.00 0.00 N ATOM 428 CA ARG A 29 -8.523 -5.465 -1.172 1.00 0.00 C ATOM 429 C ARG A 29 -7.644 -4.270 -1.503 1.00 0.00 C ATOM 430 O ARG A 29 -8.040 -3.397 -2.252 1.00 0.00 O ATOM 431 CB ARG A 29 -9.998 -5.047 -1.337 1.00 0.00 C ATOM 432 CG ARG A 29 -10.931 -6.172 -0.795 1.00 0.00 C ATOM 433 CD ARG A 29 -11.342 -5.866 0.652 1.00 0.00 C ATOM 434 NE ARG A 29 -12.318 -6.899 1.104 1.00 0.00 N ATOM 435 CZ ARG A 29 -13.479 -6.986 0.512 1.00 0.00 C ATOM 436 NH1 ARG A 29 -14.376 -6.066 0.743 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.704 -7.992 -0.289 1.00 0.00 N ATOM 0 H ARG A 29 -8.768 -5.388 0.960 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.255 -6.277 -1.848 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.184 -4.117 -0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.216 -4.856 -2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.818 -6.254 -1.423 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.419 -7.133 -0.840 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.466 -5.865 1.301 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.787 -4.873 0.716 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.081 -7.532 1.868 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.165 -5.295 1.377 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.288 -6.118 0.289 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.979 -8.693 -0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.605 -8.077 -0.760 1.00 0.00 H new ATOM 451 N VAL A 30 -6.472 -4.244 -0.950 1.00 0.00 N ATOM 452 CA VAL A 30 -5.562 -3.102 -1.238 1.00 0.00 C ATOM 453 C VAL A 30 -4.984 -3.274 -2.644 1.00 0.00 C ATOM 454 O VAL A 30 -4.816 -4.387 -3.107 1.00 0.00 O ATOM 455 CB VAL A 30 -4.420 -3.094 -0.172 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.162 -2.410 -0.732 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.895 -2.312 1.057 1.00 0.00 C ATOM 0 H VAL A 30 -6.103 -4.954 -0.317 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.100 -2.155 -1.191 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.179 -4.123 0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.378 -2.414 0.025 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.817 -2.949 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.398 -1.381 -1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.105 -2.300 1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.136 -1.289 0.767 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.783 -2.790 1.472 1.00 0.00 H new ATOM 467 N LEU A 31 -4.687 -2.171 -3.303 1.00 0.00 N ATOM 468 CA LEU A 31 -4.115 -2.271 -4.698 1.00 0.00 C ATOM 469 C LEU A 31 -2.629 -1.920 -4.718 1.00 0.00 C ATOM 470 O LEU A 31 -2.064 -1.520 -3.721 1.00 0.00 O ATOM 471 CB LEU A 31 -4.877 -1.255 -5.595 1.00 0.00 C ATOM 472 CG LEU A 31 -6.150 -1.909 -6.148 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.101 -2.250 -4.992 1.00 0.00 C ATOM 474 CD2 LEU A 31 -6.836 -0.923 -7.095 1.00 0.00 C ATOM 0 H LEU A 31 -4.812 -1.223 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.228 -3.294 -5.057 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.134 -0.367 -5.018 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.238 -0.929 -6.416 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.893 -2.824 -6.681 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.004 -2.714 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.609 -2.941 -4.307 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.367 -1.338 -4.458 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.743 -1.375 -7.496 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.093 -0.015 -6.550 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.161 -0.676 -7.914 1.00 0.00 H new ATOM 486 N LYS A 32 -2.017 -2.105 -5.862 1.00 0.00 N ATOM 487 CA LYS A 32 -0.579 -1.785 -5.973 1.00 0.00 C ATOM 488 C LYS A 32 -0.431 -0.282 -6.086 1.00 0.00 C ATOM 489 O LYS A 32 0.509 0.304 -5.581 1.00 0.00 O ATOM 490 CB LYS A 32 -0.014 -2.452 -7.243 1.00 0.00 C ATOM 491 CG LYS A 32 1.519 -2.433 -7.192 1.00 0.00 C ATOM 492 CD LYS A 32 2.072 -3.319 -8.313 1.00 0.00 C ATOM 493 CE LYS A 32 3.602 -3.285 -8.276 1.00 0.00 C ATOM 494 NZ LYS A 32 4.107 -1.990 -8.819 1.00 0.00 N ATOM 0 H LYS A 32 -2.455 -2.461 -6.712 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.039 -2.149 -5.099 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.373 -3.478 -7.318 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.366 -1.925 -8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.886 -1.413 -7.304 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.867 -2.792 -6.223 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.716 -4.342 -8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.712 -2.968 -9.280 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.950 -3.418 -7.252 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.005 -4.113 -8.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.142 -2.033 -8.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.681 -1.815 -9.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.851 -1.218 -8.171 1.00 0.00 H new ATOM 508 N GLU A 33 -1.385 0.319 -6.754 1.00 0.00 N ATOM 509 CA GLU A 33 -1.346 1.781 -6.923 1.00 0.00 C ATOM 510 C GLU A 33 -1.757 2.429 -5.617 1.00 0.00 C ATOM 511 O GLU A 33 -1.656 3.628 -5.444 1.00 0.00 O ATOM 512 CB GLU A 33 -2.348 2.176 -8.021 1.00 0.00 C ATOM 513 CG GLU A 33 -1.935 1.523 -9.343 1.00 0.00 C ATOM 514 CD GLU A 33 -0.683 2.220 -9.882 1.00 0.00 C ATOM 515 OE1 GLU A 33 -0.805 3.396 -10.180 1.00 0.00 O ATOM 516 OE2 GLU A 33 0.323 1.535 -9.966 1.00 0.00 O ATOM 0 H GLU A 33 -2.182 -0.150 -7.184 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.344 2.107 -7.201 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.353 1.858 -7.744 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.376 3.260 -8.131 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.738 0.462 -9.192 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.746 1.596 -10.067 1.00 0.00 H new ATOM 523 N ASP A 34 -2.225 1.602 -4.719 1.00 0.00 N ATOM 524 CA ASP A 34 -2.658 2.100 -3.410 1.00 0.00 C ATOM 525 C ASP A 34 -1.453 2.688 -2.678 1.00 0.00 C ATOM 526 O ASP A 34 -1.446 3.845 -2.294 1.00 0.00 O ATOM 527 CB ASP A 34 -3.212 0.876 -2.632 1.00 0.00 C ATOM 528 CG ASP A 34 -4.330 1.294 -1.690 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.061 2.158 -0.875 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.397 0.707 -1.834 1.00 0.00 O ATOM 0 H ASP A 34 -2.321 0.595 -4.852 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.418 2.876 -3.501 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.583 0.130 -3.335 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.409 0.407 -2.064 1.00 0.00 H new ATOM 535 N ILE A 35 -0.448 1.871 -2.512 1.00 0.00 N ATOM 536 CA ILE A 35 0.761 2.343 -1.823 1.00 0.00 C ATOM 537 C ILE A 35 1.429 3.431 -2.648 1.00 0.00 C ATOM 538 O ILE A 35 1.963 4.383 -2.116 1.00 0.00 O ATOM 539 CB ILE A 35 1.738 1.165 -1.671 1.00 0.00 C ATOM 540 CG1 ILE A 35 1.054 -0.034 -0.929 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.943 1.658 -0.830 1.00 0.00 C ATOM 542 CD1 ILE A 35 0.623 -1.110 -1.943 1.00 0.00 C ATOM 0 H ILE A 35 -0.423 0.901 -2.827 1.00 0.00 H new ATOM 0 HA ILE A 35 0.491 2.741 -0.845 1.00 0.00 H new ATOM 0 HB ILE A 35 2.054 0.822 -2.656 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.744 -0.464 -0.203 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.186 0.320 -0.373 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.656 0.843 -0.704 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.428 2.489 -1.342 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.593 1.989 0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.149 -1.938 -1.416 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.084 -0.679 -2.652 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.498 -1.475 -2.480 1.00 0.00 H new ATOM 554 N ASP A 36 1.392 3.271 -3.946 1.00 0.00 N ATOM 555 CA ASP A 36 2.022 4.290 -4.821 1.00 0.00 C ATOM 556 C ASP A 36 1.634 5.687 -4.369 1.00 0.00 C ATOM 557 O ASP A 36 2.462 6.568 -4.277 1.00 0.00 O ATOM 558 CB ASP A 36 1.522 4.074 -6.257 1.00 0.00 C ATOM 559 CG ASP A 36 2.244 5.041 -7.196 1.00 0.00 C ATOM 560 OD1 ASP A 36 2.255 6.214 -6.862 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.747 4.554 -8.196 1.00 0.00 O ATOM 0 H ASP A 36 0.956 2.485 -4.429 1.00 0.00 H new ATOM 0 HA ASP A 36 3.106 4.190 -4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.704 3.045 -6.566 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.445 4.236 -6.307 1.00 0.00 H new ATOM 566 N ALA A 37 0.373 5.862 -4.080 1.00 0.00 N ATOM 567 CA ALA A 37 -0.092 7.190 -3.630 1.00 0.00 C ATOM 568 C ALA A 37 0.487 7.522 -2.258 1.00 0.00 C ATOM 569 O ALA A 37 0.773 8.665 -1.964 1.00 0.00 O ATOM 570 CB ALA A 37 -1.626 7.156 -3.529 1.00 0.00 C ATOM 0 H ALA A 37 -0.347 5.142 -4.138 1.00 0.00 H new ATOM 0 HA ALA A 37 0.235 7.948 -4.342 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.990 8.128 -3.198 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.050 6.923 -4.506 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.927 6.392 -2.812 1.00 0.00 H new ATOM 576 N PHE A 38 0.650 6.510 -1.440 1.00 0.00 N ATOM 577 CA PHE A 38 1.209 6.752 -0.084 1.00 0.00 C ATOM 578 C PHE A 38 2.428 7.653 -0.134 1.00 0.00 C ATOM 579 O PHE A 38 2.382 8.794 0.279 1.00 0.00 O ATOM 580 CB PHE A 38 1.652 5.422 0.524 1.00 0.00 C ATOM 581 CG PHE A 38 1.994 5.660 1.982 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.990 5.714 2.909 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.311 5.811 2.395 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.274 5.906 4.241 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.600 6.006 3.731 1.00 0.00 C ATOM 586 CZ PHE A 38 2.579 6.053 4.654 1.00 0.00 C ATOM 0 H PHE A 38 0.421 5.539 -1.654 1.00 0.00 H new ATOM 0 HA PHE A 38 0.430 7.229 0.510 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.858 4.680 0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.517 5.029 -0.010 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.037 5.605 2.592 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.111 5.776 1.670 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.472 5.941 4.964 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.625 6.121 4.052 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.802 6.205 5.700 1.00 0.00 H new ATOM 596 N LEU A 39 3.502 7.116 -0.644 1.00 0.00 N ATOM 597 CA LEU A 39 4.739 7.917 -0.729 1.00 0.00 C ATOM 598 C LEU A 39 4.634 8.992 -1.808 1.00 0.00 C ATOM 599 O LEU A 39 4.854 10.157 -1.544 1.00 0.00 O ATOM 600 CB LEU A 39 5.900 6.966 -1.066 1.00 0.00 C ATOM 601 CG LEU A 39 7.252 7.706 -0.895 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.649 7.742 0.592 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.342 6.961 -1.674 1.00 0.00 C ATOM 0 H LEU A 39 3.570 6.163 -1.001 1.00 0.00 H new ATOM 0 HA LEU A 39 4.906 8.419 0.224 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.868 6.093 -0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.800 6.604 -2.089 1.00 0.00 H new ATOM 0 HG LEU A 39 7.147 8.724 -1.271 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.600 8.264 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.880 8.265 1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.748 6.723 0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.293 7.480 -1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.433 5.945 -1.291 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.076 6.928 -2.731 1.00 0.00 H new ATOM 615 N ALA A 40 4.300 8.586 -3.003 1.00 0.00 N ATOM 616 CA ALA A 40 4.179 9.576 -4.098 1.00 0.00 C ATOM 617 C ALA A 40 3.346 10.778 -3.660 1.00 0.00 C ATOM 618 O ALA A 40 3.868 11.854 -3.453 1.00 0.00 O ATOM 619 CB ALA A 40 3.485 8.905 -5.292 1.00 0.00 C ATOM 0 H ALA A 40 4.108 7.618 -3.262 1.00 0.00 H new ATOM 0 HA ALA A 40 5.176 9.922 -4.369 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.389 9.622 -6.107 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.078 8.054 -5.626 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.495 8.562 -4.992 1.00 0.00 H new ATOM 625 N GLY A 41 2.063 10.572 -3.528 1.00 0.00 N ATOM 626 CA GLY A 41 1.180 11.697 -3.104 1.00 0.00 C ATOM 627 C GLY A 41 0.903 12.629 -4.286 1.00 0.00 C ATOM 628 O GLY A 41 0.543 13.776 -4.107 1.00 0.00 O ATOM 0 H GLY A 41 1.592 9.683 -3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.241 11.304 -2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.653 12.255 -2.295 1.00 0.00 H new ATOM 632 N GLY A 42 1.078 12.113 -5.473 1.00 0.00 N ATOM 633 CA GLY A 42 0.831 12.949 -6.681 1.00 0.00 C ATOM 634 C GLY A 42 1.798 14.135 -6.715 1.00 0.00 C ATOM 635 O GLY A 42 1.899 14.886 -5.765 1.00 0.00 O ATOM 0 H GLY A 42 1.379 11.156 -5.657 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.954 12.345 -7.580 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.197 13.310 -6.677 1.00 0.00 H new ATOM 639 N ALA A 43 2.493 14.276 -7.812 1.00 0.00 N ATOM 640 CA ALA A 43 3.453 15.400 -7.926 1.00 0.00 C ATOM 641 C ALA A 43 2.734 16.739 -7.835 1.00 0.00 C ATOM 642 CB ALA A 43 4.150 15.306 -9.292 1.00 0.00 C ATOM 0 H ALA A 43 2.435 13.664 -8.626 1.00 0.00 H new ATOM 0 HA ALA A 43 4.174 15.335 -7.111 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.861 16.126 -9.395 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.679 14.356 -9.366 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.405 15.370 -10.086 1.00 0.00 H new TER 648 ALA A 43