USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 305 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 CYS N :NH3+ -177:sc= -0.107 (180deg=-0.117) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.18 X(o=-1.2,f=-0.75) USER MOD Single : A 14 MET CE :methyl -124:sc= -0.514 (180deg=-2.53!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -160:sc= -0.319 (180deg=-1.09) USER MOD Single : A 24 GLN : amide:sc= -1.37 K(o=-1.4,f=-3.8!) USER MOD Single : A 34 SER OG : rot 180:sc=-0.00688 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -13.838 -1.561 -4.175 1.00 0.00 N ATOM 2 CA CYS A 1 -14.028 -0.226 -3.548 1.00 0.00 C ATOM 3 C CYS A 1 -13.415 -0.173 -2.147 1.00 0.00 C ATOM 4 O CYS A 1 -13.327 0.896 -1.542 1.00 0.00 O ATOM 5 CB CYS A 1 -15.528 0.072 -3.487 1.00 0.00 C ATOM 6 SG CYS A 1 -15.950 1.638 -2.659 1.00 0.00 S ATOM 0 H1 CYS A 1 -14.220 -1.548 -5.142 1.00 0.00 H new ATOM 0 H2 CYS A 1 -12.824 -1.789 -4.206 1.00 0.00 H new ATOM 0 H3 CYS A 1 -14.338 -2.282 -3.616 1.00 0.00 H new ATOM 0 HA CYS A 1 -13.519 0.527 -4.150 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.923 0.094 -4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -16.028 -0.746 -2.968 1.00 0.00 H new ATOM 13 N TRP A 2 -12.992 -1.328 -1.636 1.00 0.00 N ATOM 14 CA TRP A 2 -12.387 -1.400 -0.309 1.00 0.00 C ATOM 15 C TRP A 2 -11.277 -2.448 -0.265 1.00 0.00 C ATOM 16 O TRP A 2 -10.935 -2.956 0.802 1.00 0.00 O ATOM 17 CB TRP A 2 -13.445 -1.720 0.753 1.00 0.00 C ATOM 18 CG TRP A 2 -14.584 -2.548 0.240 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.541 -3.862 -0.129 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.935 -2.117 0.040 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.784 -4.274 -0.547 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.656 -3.221 -0.453 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.605 -0.905 0.230 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -18.013 -3.148 -0.757 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.952 -0.834 -0.073 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.643 -1.950 -0.561 1.00 0.00 C ATOM 0 H TRP A 2 -13.057 -2.224 -2.120 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.951 -0.424 -0.093 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.969 -2.246 1.580 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.838 -0.786 1.154 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.660 -4.486 -0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.019 -5.211 -0.874 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.080 -0.040 0.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.549 -4.007 -1.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.480 0.097 0.069 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.695 -1.863 -0.787 1.00 0.00 H new ATOM 37 N LEU A 3 -10.713 -2.763 -1.427 1.00 0.00 N ATOM 38 CA LEU A 3 -9.635 -3.745 -1.514 1.00 0.00 C ATOM 39 C LEU A 3 -8.270 -3.074 -1.359 1.00 0.00 C ATOM 40 O LEU A 3 -7.233 -3.735 -1.420 1.00 0.00 O ATOM 41 CB LEU A 3 -9.695 -4.489 -2.852 1.00 0.00 C ATOM 42 CG LEU A 3 -11.102 -4.762 -3.387 1.00 0.00 C ATOM 43 CD1 LEU A 3 -11.069 -4.986 -4.891 1.00 0.00 C ATOM 44 CD2 LEU A 3 -11.714 -5.963 -2.682 1.00 0.00 C ATOM 0 H LEU A 3 -10.984 -2.353 -2.321 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.767 -4.459 -0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.148 -3.910 -3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.175 -5.441 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.723 -3.889 -3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.079 -5.179 -5.252 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.671 -4.098 -5.382 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.433 -5.842 -5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.715 -6.144 -3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.092 -6.842 -2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.774 -5.765 -1.612 1.00 0.00 H new ATOM 56 N CYS A 4 -8.278 -1.756 -1.171 1.00 0.00 N ATOM 57 CA CYS A 4 -7.049 -0.986 -1.021 1.00 0.00 C ATOM 58 C CYS A 4 -6.089 -1.627 -0.021 1.00 0.00 C ATOM 59 O CYS A 4 -5.070 -2.187 -0.413 1.00 0.00 O ATOM 60 CB CYS A 4 -7.376 0.440 -0.593 1.00 0.00 C ATOM 61 SG CYS A 4 -6.608 1.703 -1.646 1.00 0.00 S ATOM 0 H CYS A 4 -9.130 -1.197 -1.119 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.550 -0.972 -1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.457 0.576 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.048 0.587 0.436 1.00 0.00 H new ATOM 66 N ARG A 5 -6.415 -1.526 1.268 1.00 0.00 N ATOM 67 CA ARG A 5 -5.579 -2.089 2.335 1.00 0.00 C ATOM 68 C ARG A 5 -4.850 -3.363 1.893 1.00 0.00 C ATOM 69 O ARG A 5 -3.665 -3.541 2.176 1.00 0.00 O ATOM 70 CB ARG A 5 -6.436 -2.393 3.570 1.00 0.00 C ATOM 71 CG ARG A 5 -7.798 -2.987 3.241 1.00 0.00 C ATOM 72 CD ARG A 5 -7.961 -4.381 3.830 1.00 0.00 C ATOM 73 NE ARG A 5 -8.871 -5.209 3.041 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.193 -5.060 3.037 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.765 -4.117 3.772 1.00 0.00 N ATOM 76 NH2 ARG A 5 -10.945 -5.857 2.293 1.00 0.00 N ATOM 0 H ARG A 5 -7.257 -1.057 1.602 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.824 -1.342 2.578 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.894 -3.085 4.215 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.578 -1.473 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.582 -2.335 3.626 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.924 -3.032 2.159 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.987 -4.866 3.886 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.337 -4.301 4.850 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.469 -5.944 2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.191 -3.499 4.346 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.779 -4.009 3.764 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.510 -6.584 1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.959 -5.744 2.289 1.00 0.00 H new ATOM 90 N ALA A 6 -5.564 -4.246 1.204 1.00 0.00 N ATOM 91 CA ALA A 6 -4.985 -5.504 0.734 1.00 0.00 C ATOM 92 C ALA A 6 -3.872 -5.270 -0.287 1.00 0.00 C ATOM 93 O ALA A 6 -2.875 -5.995 -0.311 1.00 0.00 O ATOM 94 CB ALA A 6 -6.072 -6.384 0.135 1.00 0.00 C ATOM 0 H ALA A 6 -6.545 -4.116 0.957 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.542 -6.008 1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.633 -7.319 -0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.826 -6.597 0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.537 -5.867 -0.705 1.00 0.00 H new ATOM 100 N LEU A 7 -4.047 -4.257 -1.127 1.00 0.00 N ATOM 101 CA LEU A 7 -3.067 -3.926 -2.150 1.00 0.00 C ATOM 102 C LEU A 7 -1.840 -3.277 -1.534 1.00 0.00 C ATOM 103 O LEU A 7 -0.707 -3.533 -1.952 1.00 0.00 O ATOM 104 CB LEU A 7 -3.685 -2.981 -3.181 1.00 0.00 C ATOM 105 CG LEU A 7 -2.720 -2.481 -4.259 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.992 -3.183 -5.580 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.829 -0.970 -4.416 1.00 0.00 C ATOM 0 H LEU A 7 -4.865 -3.648 -1.118 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.762 -4.850 -2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.517 -3.491 -3.667 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.101 -2.119 -2.659 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.702 -2.717 -3.950 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.298 -2.817 -6.336 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.859 -4.258 -5.455 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.015 -2.979 -5.897 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.136 -0.633 -5.187 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.847 -0.707 -4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.583 -0.487 -3.470 1.00 0.00 H new ATOM 119 N ILE A 8 -2.065 -2.443 -0.526 1.00 0.00 N ATOM 120 CA ILE A 8 -0.971 -1.776 0.142 1.00 0.00 C ATOM 121 C ILE A 8 -0.095 -2.802 0.838 1.00 0.00 C ATOM 122 O ILE A 8 1.094 -2.577 1.068 1.00 0.00 O ATOM 123 CB ILE A 8 -1.457 -0.710 1.154 1.00 0.00 C ATOM 124 CG1 ILE A 8 -1.930 -1.349 2.467 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.569 0.132 0.546 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.131 -0.905 3.672 1.00 0.00 C ATOM 0 H ILE A 8 -2.990 -2.218 -0.160 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.393 -1.251 -0.618 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.609 -0.065 1.385 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.980 -1.102 2.625 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.867 -2.434 2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.899 0.876 1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.198 0.635 -0.347 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.408 -0.511 0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.518 -1.394 4.566 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.084 -1.176 3.534 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.214 0.176 3.785 1.00 0.00 H new ATOM 138 N LYS A 9 -0.701 -3.938 1.162 1.00 0.00 N ATOM 139 CA LYS A 9 0.008 -5.011 1.823 1.00 0.00 C ATOM 140 C LYS A 9 0.850 -5.780 0.827 1.00 0.00 C ATOM 141 O LYS A 9 1.945 -6.245 1.142 1.00 0.00 O ATOM 142 CB LYS A 9 -0.967 -5.940 2.522 1.00 0.00 C ATOM 143 CG LYS A 9 -0.356 -6.674 3.702 1.00 0.00 C ATOM 144 CD LYS A 9 -0.963 -6.219 5.023 1.00 0.00 C ATOM 145 CE LYS A 9 -0.838 -4.712 5.214 1.00 0.00 C ATOM 146 NZ LYS A 9 -1.381 -4.273 6.530 1.00 0.00 N ATOM 0 H LYS A 9 -1.684 -4.134 0.974 1.00 0.00 H new ATOM 0 HA LYS A 9 0.669 -4.577 2.573 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.825 -5.362 2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.342 -6.669 1.804 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.508 -7.747 3.582 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.721 -6.504 3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.015 -6.504 5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.467 -6.732 5.847 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.210 -4.422 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.369 -4.199 4.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.278 -3.242 6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.388 -4.527 6.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.857 -4.743 7.296 1.00 0.00 H new ATOM 160 N ARG A 10 0.357 -5.880 -0.393 1.00 0.00 N ATOM 161 CA ARG A 10 1.109 -6.552 -1.432 1.00 0.00 C ATOM 162 C ARG A 10 2.328 -5.703 -1.755 1.00 0.00 C ATOM 163 O ARG A 10 3.338 -6.195 -2.268 1.00 0.00 O ATOM 164 CB ARG A 10 0.257 -6.782 -2.681 1.00 0.00 C ATOM 165 CG ARG A 10 -1.190 -7.151 -2.380 1.00 0.00 C ATOM 166 CD ARG A 10 -1.305 -8.186 -1.267 1.00 0.00 C ATOM 167 NE ARG A 10 -0.203 -9.145 -1.282 1.00 0.00 N ATOM 168 CZ ARG A 10 -0.020 -10.050 -2.242 1.00 0.00 C ATOM 169 NH1 ARG A 10 -0.873 -10.142 -3.255 1.00 0.00 N ATOM 170 NH2 ARG A 10 1.016 -10.876 -2.183 1.00 0.00 N ATOM 0 H ARG A 10 -0.548 -5.510 -0.685 1.00 0.00 H new ATOM 0 HA ARG A 10 1.419 -7.536 -1.080 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.272 -5.879 -3.291 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.708 -7.576 -3.276 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.740 -6.254 -2.096 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.659 -7.540 -3.284 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.328 -7.678 -0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.250 -8.721 -1.368 1.00 0.00 H new ATOM 0 HE ARG A 10 0.466 -9.120 -0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.677 -9.516 -3.303 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.724 -10.838 -3.985 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.671 -10.818 -1.403 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.158 -11.570 -2.917 1.00 0.00 H new ATOM 184 N ILE A 11 2.252 -4.426 -1.372 1.00 0.00 N ATOM 185 CA ILE A 11 3.364 -3.517 -1.546 1.00 0.00 C ATOM 186 C ILE A 11 4.314 -3.777 -0.405 1.00 0.00 C ATOM 187 O ILE A 11 5.535 -3.699 -0.533 1.00 0.00 O ATOM 188 CB ILE A 11 2.910 -2.038 -1.512 1.00 0.00 C ATOM 189 CG1 ILE A 11 3.325 -1.311 -2.794 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.474 -1.328 -0.284 1.00 0.00 C ATOM 191 CD1 ILE A 11 2.217 -1.214 -3.819 1.00 0.00 C ATOM 0 H ILE A 11 1.428 -4.008 -0.940 1.00 0.00 H new ATOM 0 HA ILE A 11 3.830 -3.684 -2.517 1.00 0.00 H new ATOM 0 HB ILE A 11 1.822 -2.020 -1.448 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.662 -0.306 -2.539 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.175 -1.830 -3.237 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.143 -0.290 -0.280 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.120 -1.826 0.619 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.563 -1.361 -0.313 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.582 -0.687 -4.701 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.895 -2.216 -4.102 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.374 -0.669 -3.394 1.00 0.00 H new ATOM 203 N GLN A 12 3.702 -4.110 0.721 1.00 0.00 N ATOM 204 CA GLN A 12 4.416 -4.420 1.929 1.00 0.00 C ATOM 205 C GLN A 12 5.445 -5.484 1.673 1.00 0.00 C ATOM 206 O GLN A 12 6.635 -5.309 1.935 1.00 0.00 O ATOM 207 CB GLN A 12 3.432 -4.964 2.947 1.00 0.00 C ATOM 208 CG GLN A 12 3.363 -4.224 4.248 1.00 0.00 C ATOM 209 CD GLN A 12 4.473 -3.205 4.454 1.00 0.00 C ATOM 210 OE1 GLN A 12 4.223 -2.002 4.528 1.00 0.00 O ATOM 211 NE2 GLN A 12 5.708 -3.689 4.549 1.00 0.00 N ATOM 0 H GLN A 12 2.688 -4.170 0.813 1.00 0.00 H new ATOM 0 HA GLN A 12 4.905 -3.515 2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.438 -4.966 2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.690 -6.002 3.155 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.402 -3.713 4.310 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.394 -4.946 5.064 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.868 -4.694 4.482 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.495 -3.055 4.689 1.00 0.00 H new ATOM 220 N ALA A 13 4.959 -6.611 1.183 1.00 0.00 N ATOM 221 CA ALA A 13 5.822 -7.722 0.920 1.00 0.00 C ATOM 222 C ALA A 13 6.822 -7.373 -0.172 1.00 0.00 C ATOM 223 O ALA A 13 7.951 -7.865 -0.176 1.00 0.00 O ATOM 224 CB ALA A 13 5.022 -8.966 0.560 1.00 0.00 C ATOM 0 H ALA A 13 3.975 -6.769 0.964 1.00 0.00 H new ATOM 0 HA ALA A 13 6.379 -7.945 1.830 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.704 -9.794 0.366 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.362 -9.226 1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.426 -8.770 -0.331 1.00 0.00 H new ATOM 230 N MET A 14 6.405 -6.504 -1.092 1.00 0.00 N ATOM 231 CA MET A 14 7.278 -6.074 -2.181 1.00 0.00 C ATOM 232 C MET A 14 8.585 -5.522 -1.620 1.00 0.00 C ATOM 233 O MET A 14 9.634 -5.608 -2.260 1.00 0.00 O ATOM 234 CB MET A 14 6.568 -5.037 -3.075 1.00 0.00 C ATOM 235 CG MET A 14 6.891 -3.573 -2.766 1.00 0.00 C ATOM 236 SD MET A 14 7.922 -2.797 -4.029 1.00 0.00 S ATOM 237 CE MET A 14 7.973 -1.104 -3.442 1.00 0.00 C ATOM 0 H MET A 14 5.474 -6.087 -1.105 1.00 0.00 H new ATOM 0 HA MET A 14 7.513 -6.937 -2.804 1.00 0.00 H new ATOM 0 HB2 MET A 14 6.830 -5.238 -4.114 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.491 -5.181 -2.984 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.960 -3.014 -2.670 1.00 0.00 H new ATOM 0 HG3 MET A 14 7.399 -3.514 -1.803 1.00 0.00 H new ATOM 0 HE1 MET A 14 7.619 -0.436 -4.227 1.00 0.00 H new ATOM 0 HE2 MET A 14 7.334 -1.004 -2.565 1.00 0.00 H new ATOM 0 HE3 MET A 14 8.997 -0.841 -3.177 1.00 0.00 H new ATOM 247 N ILE A 15 8.512 -4.965 -0.411 1.00 0.00 N ATOM 248 CA ILE A 15 9.686 -4.407 0.250 1.00 0.00 C ATOM 249 C ILE A 15 9.599 -4.577 1.768 1.00 0.00 C ATOM 250 O ILE A 15 8.963 -3.776 2.454 1.00 0.00 O ATOM 251 CB ILE A 15 9.865 -2.911 -0.078 1.00 0.00 C ATOM 252 CG1 ILE A 15 8.569 -2.143 0.191 1.00 0.00 C ATOM 253 CG2 ILE A 15 10.307 -2.730 -1.524 1.00 0.00 C ATOM 254 CD1 ILE A 15 8.708 -1.103 1.280 1.00 0.00 C ATOM 0 H ILE A 15 7.650 -4.889 0.129 1.00 0.00 H new ATOM 0 HA ILE A 15 10.548 -4.958 -0.127 1.00 0.00 H new ATOM 0 HB ILE A 15 10.643 -2.507 0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.245 -1.656 -0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.787 -2.849 0.470 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.428 -1.668 -1.737 1.00 0.00 H new ATOM 0 HG22 ILE A 15 11.256 -3.242 -1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.553 -3.150 -2.190 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.754 -0.595 1.421 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.002 -1.588 2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.468 -0.376 0.994 1.00 0.00 H new ATOM 266 N PRO A 16 10.241 -5.629 2.314 1.00 0.00 N ATOM 267 CA PRO A 16 10.237 -5.902 3.757 1.00 0.00 C ATOM 268 C PRO A 16 11.137 -4.942 4.529 1.00 0.00 C ATOM 269 O PRO A 16 10.733 -4.377 5.547 1.00 0.00 O ATOM 270 CB PRO A 16 10.780 -7.330 3.844 1.00 0.00 C ATOM 271 CG PRO A 16 11.654 -7.473 2.648 1.00 0.00 C ATOM 272 CD PRO A 16 11.024 -6.635 1.568 1.00 0.00 C ATOM 0 HA PRO A 16 9.247 -5.779 4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.341 -7.485 4.766 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.973 -8.062 3.835 1.00 0.00 H new ATOM 0 HG2 PRO A 16 12.667 -7.134 2.863 1.00 0.00 H new ATOM 0 HG3 PRO A 16 11.726 -8.516 2.340 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.777 -6.166 0.935 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.388 -7.234 0.917 1.00 0.00 H new ATOM 280 N LYS A 17 12.360 -4.759 4.038 1.00 0.00 N ATOM 281 CA LYS A 17 13.317 -3.866 4.680 1.00 0.00 C ATOM 282 C LYS A 17 13.502 -2.590 3.862 1.00 0.00 C ATOM 283 O LYS A 17 14.628 -2.172 3.586 1.00 0.00 O ATOM 284 CB LYS A 17 14.662 -4.575 4.871 1.00 0.00 C ATOM 285 CG LYS A 17 15.535 -3.940 5.941 1.00 0.00 C ATOM 286 CD LYS A 17 17.000 -4.300 5.758 1.00 0.00 C ATOM 287 CE LYS A 17 17.893 -3.468 6.665 1.00 0.00 C ATOM 288 NZ LYS A 17 18.934 -4.296 7.335 1.00 0.00 N ATOM 0 H LYS A 17 12.711 -5.218 3.197 1.00 0.00 H new ATOM 0 HA LYS A 17 12.923 -3.591 5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 17 14.480 -5.617 5.133 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.202 -4.574 3.924 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.420 -2.857 5.909 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.200 -4.267 6.925 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.146 -5.359 5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.288 -4.143 4.718 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.374 -2.684 6.080 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.282 -2.973 7.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.521 -3.690 7.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.476 -5.028 7.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.534 -4.748 6.616 1.00 0.00 H new ATOM 302 N GLY A 18 12.387 -1.975 3.481 1.00 0.00 N ATOM 303 CA GLY A 18 12.438 -0.750 2.702 1.00 0.00 C ATOM 304 C GLY A 18 12.167 0.481 3.546 1.00 0.00 C ATOM 305 O GLY A 18 11.862 0.370 4.733 1.00 0.00 O ATOM 0 H GLY A 18 11.446 -2.304 3.698 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.419 -0.659 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.706 -0.804 1.896 1.00 0.00 H new ATOM 309 N GLY A 19 12.279 1.658 2.935 1.00 0.00 N ATOM 310 CA GLY A 19 12.039 2.892 3.661 1.00 0.00 C ATOM 311 C GLY A 19 11.960 4.106 2.753 1.00 0.00 C ATOM 312 O GLY A 19 12.954 4.496 2.140 1.00 0.00 O ATOM 0 H GLY A 19 12.531 1.778 1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.108 2.803 4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.837 3.040 4.389 1.00 0.00 H new ATOM 316 N ARG A 20 10.775 4.707 2.676 1.00 0.00 N ATOM 317 CA ARG A 20 10.558 5.890 1.846 1.00 0.00 C ATOM 318 C ARG A 20 9.115 6.380 1.978 1.00 0.00 C ATOM 319 O ARG A 20 8.836 7.330 2.709 1.00 0.00 O ATOM 320 CB ARG A 20 10.879 5.584 0.379 1.00 0.00 C ATOM 321 CG ARG A 20 12.281 5.998 -0.037 1.00 0.00 C ATOM 322 CD ARG A 20 12.307 6.541 -1.458 1.00 0.00 C ATOM 323 NE ARG A 20 13.400 5.968 -2.239 1.00 0.00 N ATOM 324 CZ ARG A 20 14.688 6.168 -1.969 1.00 0.00 C ATOM 325 NH1 ARG A 20 15.047 6.928 -0.941 1.00 0.00 N ATOM 326 NH2 ARG A 20 15.618 5.605 -2.727 1.00 0.00 N ATOM 0 H ARG A 20 9.946 4.392 3.181 1.00 0.00 H new ATOM 0 HA ARG A 20 11.227 6.678 2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.758 4.515 0.205 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.155 6.094 -0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.656 6.757 0.650 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.951 5.142 0.038 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.358 6.323 -1.947 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.410 7.626 -1.431 1.00 0.00 H new ATOM 0 HE ARG A 20 13.163 5.380 -3.038 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.334 7.362 -0.354 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.035 7.078 -0.738 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.347 5.019 -3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.605 5.758 -2.521 1.00 0.00 H new ATOM 340 N MET A 21 8.204 5.716 1.272 1.00 0.00 N ATOM 341 CA MET A 21 6.785 6.064 1.309 1.00 0.00 C ATOM 342 C MET A 21 5.955 4.941 0.708 1.00 0.00 C ATOM 343 O MET A 21 6.482 4.061 0.028 1.00 0.00 O ATOM 344 CB MET A 21 6.514 7.371 0.547 1.00 0.00 C ATOM 345 CG MET A 21 5.083 7.495 0.022 1.00 0.00 C ATOM 346 SD MET A 21 4.783 9.052 -0.839 1.00 0.00 S ATOM 347 CE MET A 21 5.450 10.231 0.334 1.00 0.00 C ATOM 0 H MET A 21 8.425 4.928 0.663 1.00 0.00 H new ATOM 0 HA MET A 21 6.502 6.208 2.352 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.724 8.214 1.205 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.206 7.441 -0.292 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.877 6.666 -0.655 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.387 7.407 0.856 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.036 11.219 0.132 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.185 9.926 1.347 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.535 10.266 0.238 1.00 0.00 H new ATOM 357 N LEU A 22 4.652 4.983 0.952 1.00 0.00 N ATOM 358 CA LEU A 22 3.753 3.984 0.431 1.00 0.00 C ATOM 359 C LEU A 22 2.642 4.613 -0.402 1.00 0.00 C ATOM 360 O LEU A 22 2.473 5.832 -0.430 1.00 0.00 O ATOM 361 CB LEU A 22 3.111 3.212 1.570 1.00 0.00 C ATOM 362 CG LEU A 22 3.931 2.060 2.170 1.00 0.00 C ATOM 363 CD1 LEU A 22 3.026 1.118 2.947 1.00 0.00 C ATOM 364 CD2 LEU A 22 4.694 1.295 1.094 1.00 0.00 C ATOM 0 H LEU A 22 4.200 5.706 1.512 1.00 0.00 H new ATOM 0 HA LEU A 22 4.342 3.318 -0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.877 3.916 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.164 2.807 1.215 1.00 0.00 H new ATOM 0 HG LEU A 22 4.663 2.493 2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.620 0.306 3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.538 1.665 3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.270 0.706 2.279 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.263 0.488 1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.989 0.877 0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.377 1.972 0.581 1.00 0.00 H new ATOM 376 N PRO A 23 1.856 3.762 -1.075 1.00 0.00 N ATOM 377 CA PRO A 23 0.742 4.169 -1.897 1.00 0.00 C ATOM 378 C PRO A 23 -0.550 4.222 -1.109 1.00 0.00 C ATOM 379 O PRO A 23 -1.486 4.917 -1.482 1.00 0.00 O ATOM 380 CB PRO A 23 0.673 3.070 -2.948 1.00 0.00 C ATOM 381 CG PRO A 23 1.360 1.876 -2.359 1.00 0.00 C ATOM 382 CD PRO A 23 2.000 2.311 -1.067 1.00 0.00 C ATOM 0 HA PRO A 23 0.873 5.169 -2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.362 2.838 -3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.162 3.384 -3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.646 1.072 -2.181 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.111 1.488 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.503 1.865 -0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.048 2.014 -1.020 1.00 0.00 H new ATOM 390 N GLN A 24 -0.581 3.489 -0.002 1.00 0.00 N ATOM 391 CA GLN A 24 -1.748 3.444 0.870 1.00 0.00 C ATOM 392 C GLN A 24 -2.253 4.841 1.156 1.00 0.00 C ATOM 393 O GLN A 24 -3.414 5.025 1.510 1.00 0.00 O ATOM 394 CB GLN A 24 -1.402 2.737 2.184 1.00 0.00 C ATOM 395 CG GLN A 24 -0.143 3.272 2.850 1.00 0.00 C ATOM 396 CD GLN A 24 -0.432 4.348 3.878 1.00 0.00 C ATOM 397 OE1 GLN A 24 -1.414 4.271 4.616 1.00 0.00 O ATOM 398 NE2 GLN A 24 0.428 5.361 3.935 1.00 0.00 N ATOM 0 H GLN A 24 0.198 2.912 0.315 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.534 2.885 0.361 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.240 2.840 2.874 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.277 1.671 1.992 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.385 2.449 3.331 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.523 3.675 2.087 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.229 5.386 3.304 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.286 6.113 4.609 1.00 0.00 H new ATOM 407 N LEU A 25 -1.382 5.827 1.001 1.00 0.00 N ATOM 408 CA LEU A 25 -1.793 7.207 1.259 1.00 0.00 C ATOM 409 C LEU A 25 -2.720 7.724 0.167 1.00 0.00 C ATOM 410 O LEU A 25 -3.791 8.267 0.454 1.00 0.00 O ATOM 411 CB LEU A 25 -0.594 8.151 1.453 1.00 0.00 C ATOM 412 CG LEU A 25 0.735 7.700 0.840 1.00 0.00 C ATOM 413 CD1 LEU A 25 0.711 7.869 -0.671 1.00 0.00 C ATOM 414 CD2 LEU A 25 1.891 8.484 1.446 1.00 0.00 C ATOM 0 H LEU A 25 -0.413 5.709 0.707 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.346 7.195 2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.852 9.122 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.444 8.298 2.523 1.00 0.00 H new ATOM 0 HG LEU A 25 0.878 6.643 1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.664 7.543 -1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.094 7.267 -1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.546 8.918 -0.917 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.829 8.152 1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.752 9.547 1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.921 8.315 2.522 1.00 0.00 H new ATOM 426 N VAL A 26 -2.344 7.508 -1.079 1.00 0.00 N ATOM 427 CA VAL A 26 -3.191 7.918 -2.192 1.00 0.00 C ATOM 428 C VAL A 26 -4.280 6.885 -2.352 1.00 0.00 C ATOM 429 O VAL A 26 -5.434 7.188 -2.664 1.00 0.00 O ATOM 430 CB VAL A 26 -2.431 8.056 -3.531 1.00 0.00 C ATOM 431 CG1 VAL A 26 -2.197 9.521 -3.865 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.114 7.291 -3.518 1.00 0.00 C ATOM 0 H VAL A 26 -1.470 7.057 -1.348 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.587 8.906 -1.957 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.056 7.615 -4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.661 9.597 -4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.156 10.033 -3.949 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.606 9.985 -3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.612 7.414 -4.478 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.477 7.677 -2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.310 6.233 -3.344 1.00 0.00 H new ATOM 442 N CYS A 27 -3.888 5.652 -2.098 1.00 0.00 N ATOM 443 CA CYS A 27 -4.782 4.533 -2.165 1.00 0.00 C ATOM 444 C CYS A 27 -5.901 4.710 -1.181 1.00 0.00 C ATOM 445 O CYS A 27 -7.072 4.506 -1.504 1.00 0.00 O ATOM 446 CB CYS A 27 -4.015 3.251 -1.854 1.00 0.00 C ATOM 447 SG CYS A 27 -4.845 2.089 -0.719 1.00 0.00 S ATOM 0 H CYS A 27 -2.933 5.406 -1.839 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.203 4.469 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.814 2.733 -2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.050 3.522 -1.426 1.00 0.00 H new ATOM 452 N ARG A 28 -5.537 5.070 0.033 1.00 0.00 N ATOM 453 CA ARG A 28 -6.535 5.234 1.051 1.00 0.00 C ATOM 454 C ARG A 28 -7.495 6.349 0.668 1.00 0.00 C ATOM 455 O ARG A 28 -8.702 6.268 0.923 1.00 0.00 O ATOM 456 CB ARG A 28 -5.907 5.477 2.422 1.00 0.00 C ATOM 457 CG ARG A 28 -5.452 4.190 3.105 1.00 0.00 C ATOM 458 CD ARG A 28 -4.310 4.435 4.083 1.00 0.00 C ATOM 459 NE ARG A 28 -4.359 5.774 4.671 1.00 0.00 N ATOM 460 CZ ARG A 28 -5.201 6.127 5.637 1.00 0.00 C ATOM 461 NH1 ARG A 28 -6.062 5.246 6.132 1.00 0.00 N ATOM 462 NH2 ARG A 28 -5.182 7.366 6.111 1.00 0.00 N ATOM 0 H ARG A 28 -4.577 5.250 0.328 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.102 4.306 1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.053 6.145 2.311 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.629 5.986 3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.294 3.744 3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.134 3.472 2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.349 3.690 4.878 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.359 4.302 3.568 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.709 6.477 4.319 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.080 4.292 5.771 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.706 5.523 6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.522 8.046 5.734 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.828 7.638 6.852 1.00 0.00 H new ATOM 476 N LEU A 29 -6.963 7.373 0.008 1.00 0.00 N ATOM 477 CA LEU A 29 -7.798 8.474 -0.450 1.00 0.00 C ATOM 478 C LEU A 29 -8.914 7.917 -1.324 1.00 0.00 C ATOM 479 O LEU A 29 -10.036 8.425 -1.332 1.00 0.00 O ATOM 480 CB LEU A 29 -6.974 9.501 -1.227 1.00 0.00 C ATOM 481 CG LEU A 29 -6.019 10.341 -0.380 1.00 0.00 C ATOM 482 CD1 LEU A 29 -4.966 11.000 -1.259 1.00 0.00 C ATOM 483 CD2 LEU A 29 -6.790 11.388 0.410 1.00 0.00 C ATOM 0 H LEU A 29 -5.972 7.462 -0.218 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.226 8.981 0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.395 8.978 -1.989 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.657 10.171 -1.749 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.512 9.683 0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.295 11.594 -0.639 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.394 10.232 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.454 11.647 -1.988 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.095 11.978 1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.323 12.044 -0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.505 10.894 1.067 1.00 0.00 H new ATOM 495 N VAL A 30 -8.592 6.842 -2.036 1.00 0.00 N ATOM 496 CA VAL A 30 -9.555 6.170 -2.899 1.00 0.00 C ATOM 497 C VAL A 30 -10.390 5.180 -2.088 1.00 0.00 C ATOM 498 O VAL A 30 -11.535 4.889 -2.432 1.00 0.00 O ATOM 499 CB VAL A 30 -8.850 5.437 -4.067 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.645 4.217 -4.526 1.00 0.00 C ATOM 501 CG2 VAL A 30 -8.624 6.394 -5.228 1.00 0.00 C ATOM 0 H VAL A 30 -7.665 6.416 -2.031 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.211 6.930 -3.324 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.884 5.083 -3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -9.120 3.728 -5.347 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.751 3.519 -3.696 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.632 4.532 -4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.128 5.867 -6.043 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -9.583 6.778 -5.575 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.999 7.224 -4.899 1.00 0.00 H new ATOM 511 N LEU A 31 -9.807 4.673 -1.005 1.00 0.00 N ATOM 512 CA LEU A 31 -10.498 3.723 -0.137 1.00 0.00 C ATOM 513 C LEU A 31 -11.842 4.291 0.295 1.00 0.00 C ATOM 514 O LEU A 31 -12.809 3.555 0.491 1.00 0.00 O ATOM 515 CB LEU A 31 -9.628 3.376 1.084 1.00 0.00 C ATOM 516 CG LEU A 31 -10.336 3.382 2.446 1.00 0.00 C ATOM 517 CD1 LEU A 31 -9.641 2.432 3.411 1.00 0.00 C ATOM 518 CD2 LEU A 31 -10.376 4.791 3.016 1.00 0.00 C ATOM 0 H LEU A 31 -8.859 4.904 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.677 2.803 -0.694 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.196 2.388 0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.799 4.083 1.126 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.361 3.039 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.156 2.448 4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.663 1.421 3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.606 2.746 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.881 4.779 3.982 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.359 5.161 3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.917 5.445 2.332 1.00 0.00 H new ATOM 530 N ARG A 32 -11.897 5.610 0.421 1.00 0.00 N ATOM 531 CA ARG A 32 -13.130 6.285 0.806 1.00 0.00 C ATOM 532 C ARG A 32 -14.249 5.868 -0.137 1.00 0.00 C ATOM 533 O ARG A 32 -15.388 5.662 0.280 1.00 0.00 O ATOM 534 CB ARG A 32 -12.941 7.808 0.773 1.00 0.00 C ATOM 535 CG ARG A 32 -14.243 8.599 0.800 1.00 0.00 C ATOM 536 CD ARG A 32 -14.891 8.650 -0.576 1.00 0.00 C ATOM 537 NE ARG A 32 -15.448 9.966 -0.875 1.00 0.00 N ATOM 538 CZ ARG A 32 -16.630 10.390 -0.432 1.00 0.00 C ATOM 539 NH1 ARG A 32 -17.381 9.605 0.333 1.00 0.00 N ATOM 540 NH2 ARG A 32 -17.064 11.601 -0.755 1.00 0.00 N ATOM 0 H ARG A 32 -11.105 6.233 0.263 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.393 5.998 1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.330 8.106 1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.385 8.075 -0.126 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.932 8.144 1.512 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.047 9.613 1.149 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.152 8.390 -1.334 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -15.682 7.902 -0.631 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.899 10.598 -1.458 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -17.053 8.672 0.584 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -18.286 9.935 0.669 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.492 12.208 -1.343 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.969 11.926 -0.416 1.00 0.00 H new ATOM 554 N CYS A 33 -13.882 5.748 -1.412 1.00 0.00 N ATOM 555 CA CYS A 33 -14.791 5.351 -2.492 1.00 0.00 C ATOM 556 C CYS A 33 -16.223 5.117 -2.001 1.00 0.00 C ATOM 557 O CYS A 33 -16.496 4.148 -1.292 1.00 0.00 O ATOM 558 CB CYS A 33 -14.242 4.093 -3.185 1.00 0.00 C ATOM 559 SG CYS A 33 -15.488 3.062 -4.032 1.00 0.00 S ATOM 0 H CYS A 33 -12.930 5.926 -1.731 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.840 6.174 -3.205 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -13.491 4.398 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.733 3.481 -2.440 1.00 0.00 H new ATOM 564 N SER A 34 -17.128 6.009 -2.387 1.00 0.00 N ATOM 565 CA SER A 34 -18.529 5.902 -1.991 1.00 0.00 C ATOM 566 C SER A 34 -19.351 7.037 -2.592 1.00 0.00 C ATOM 567 O SER A 34 -18.750 8.056 -2.989 1.00 0.00 O ATOM 568 CB SER A 34 -18.655 5.919 -0.467 1.00 0.00 C ATOM 569 OG SER A 34 -19.993 6.165 -0.069 1.00 0.00 O ATOM 570 OXT SER A 34 -20.591 6.894 -2.665 1.00 0.00 O ATOM 0 H SER A 34 -16.917 6.816 -2.975 1.00 0.00 H new ATOM 0 HA SER A 34 -18.915 4.956 -2.369 1.00 0.00 H new ATOM 0 HB2 SER A 34 -18.321 4.964 -0.061 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.002 6.688 -0.053 1.00 0.00 H new ATOM 0 HG SER A 34 -20.048 6.169 0.909 1.00 0.00 H new TER 576 SER A 34