USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 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: B 30 SER OG : rot -120:sc= 0.416 USER MOD Set 1.2: B 32 CYS SG : rot 180:sc= -0.793 USER MOD Single : B 1 ARG N :NH3+ -115:sc= 0.0125 (180deg=-0.103) USER MOD Single : B 3 LYS NZ :NH3+ 151:sc= 0.807 (180deg=0.225) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot 180:sc= 0.46 USER MOD Single : B 10 ASN : amide:sc= 0.843 K(o=0.84,f=-4.1!) USER MOD Single : B 15 CYS SG : rot 180:sc= 0.277 USER MOD Single : B 19 THR OG1 : rot 57:sc= 1.2 USER MOD Single : B 20 SER OG : rot 53:sc= 1.23 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 35 LYS NZ :NH3+ 145:sc= 2.23 (180deg=1.33) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -9.282 5.984 2.428 1.00 1.84 N ATOM 2 CA ARG B 1 -10.365 6.806 3.036 1.00 1.74 C ATOM 3 C ARG B 1 -11.748 6.266 2.678 1.00 1.81 C ATOM 4 O ARG B 1 -11.948 5.745 1.584 1.00 1.83 O ATOM 5 CB ARG B 1 -10.223 8.248 2.540 1.00 1.59 C ATOM 6 CG ARG B 1 -9.020 8.981 3.111 1.00 1.69 C ATOM 7 CD ARG B 1 -8.886 10.374 2.515 1.00 1.62 C ATOM 8 NE ARG B 1 -8.680 10.328 1.069 1.00 1.40 N ATOM 9 CZ ARG B 1 -8.598 11.389 0.303 1.00 1.32 C ATOM 10 NH1 ARG B 1 -8.737 12.584 0.806 1.00 1.43 N ATOM 11 NH2 ARG B 1 -8.384 11.253 -0.974 1.00 1.30 N ATOM 0 H1 ARG B 1 -8.731 5.524 3.181 1.00 1.84 H new ATOM 0 H2 ARG B 1 -9.701 5.258 1.813 1.00 1.84 H new ATOM 0 H3 ARG B 1 -8.657 6.595 1.865 1.00 1.84 H new ATOM 0 HA ARG B 1 -10.269 6.766 4.121 1.00 1.74 H new ATOM 0 HB2 ARG B 1 -10.150 8.242 1.452 1.00 1.59 H new ATOM 0 HB3 ARG B 1 -11.127 8.800 2.795 1.00 1.59 H new ATOM 0 HG2 ARG B 1 -9.117 9.055 4.194 1.00 1.69 H new ATOM 0 HG3 ARG B 1 -8.114 8.409 2.910 1.00 1.69 H new ATOM 0 HD2 ARG B 1 -9.783 10.952 2.736 1.00 1.62 H new ATOM 0 HD3 ARG B 1 -8.050 10.892 2.985 1.00 1.62 H new ATOM 0 HE ARG B 1 -8.595 9.412 0.628 1.00 1.40 H new ATOM 0 HH11 ARG B 1 -8.911 12.700 1.804 1.00 1.43 H new ATOM 0 HH12 ARG B 1 -8.671 13.403 0.201 1.00 1.43 H new ATOM 0 HH21 ARG B 1 -8.280 10.322 -1.377 1.00 1.30 H new ATOM 0 HH22 ARG B 1 -8.320 12.078 -1.571 1.00 1.30 H new ATOM 27 N ARG B 2 -12.700 6.393 3.602 1.00 2.04 N ATOM 28 CA ARG B 2 -14.060 5.919 3.358 1.00 2.28 C ATOM 29 C ARG B 2 -14.800 6.857 2.399 1.00 2.14 C ATOM 30 O ARG B 2 -14.804 8.072 2.595 1.00 2.05 O ATOM 31 CB ARG B 2 -14.829 5.782 4.676 1.00 2.70 C ATOM 32 CG ARG B 2 -14.826 7.039 5.533 1.00 2.80 C ATOM 33 CD ARG B 2 -15.676 6.859 6.779 1.00 3.31 C ATOM 34 NE ARG B 2 -17.077 6.629 6.442 1.00 3.61 N ATOM 35 CZ ARG B 2 -18.024 6.427 7.329 1.00 4.09 C ATOM 36 NH1 ARG B 2 -17.746 6.415 8.605 1.00 4.31 N ATOM 37 NH2 ARG B 2 -19.251 6.233 6.931 1.00 4.41 N ATOM 0 H ARG B 2 -12.556 6.817 4.519 1.00 2.04 H new ATOM 0 HA ARG B 2 -13.997 4.936 2.892 1.00 2.28 H new ATOM 0 HB2 ARG B 2 -15.861 5.509 4.455 1.00 2.70 H new ATOM 0 HB3 ARG B 2 -14.399 4.962 5.251 1.00 2.70 H new ATOM 0 HG2 ARG B 2 -13.803 7.284 5.820 1.00 2.80 H new ATOM 0 HG3 ARG B 2 -15.204 7.880 4.951 1.00 2.80 H new ATOM 0 HD2 ARG B 2 -15.298 6.018 7.360 1.00 3.31 H new ATOM 0 HD3 ARG B 2 -15.593 7.745 7.409 1.00 3.31 H new ATOM 0 HE ARG B 2 -17.337 6.625 5.456 1.00 3.61 H new ATOM 0 HH11 ARG B 2 -16.787 6.563 8.919 1.00 4.31 H new ATOM 0 HH12 ARG B 2 -18.488 6.257 9.287 1.00 4.31 H new ATOM 0 HH21 ARG B 2 -19.471 6.239 5.935 1.00 4.41 H new ATOM 0 HH22 ARG B 2 -19.990 6.076 7.616 1.00 4.41 H new ATOM 51 N LYS B 3 -15.399 6.271 1.356 1.00 2.18 N ATOM 52 CA LYS B 3 -16.130 7.024 0.327 1.00 2.10 C ATOM 53 C LYS B 3 -15.175 7.888 -0.501 1.00 1.85 C ATOM 54 O LYS B 3 -14.636 8.882 -0.019 1.00 1.77 O ATOM 55 CB LYS B 3 -17.238 7.892 0.946 1.00 2.19 C ATOM 56 CG LYS B 3 -17.898 8.852 -0.039 1.00 2.10 C ATOM 57 CD LYS B 3 -18.558 8.113 -1.195 1.00 2.21 C ATOM 58 CE LYS B 3 -19.225 9.075 -2.168 1.00 2.16 C ATOM 59 NZ LYS B 3 -18.264 10.061 -2.738 1.00 1.85 N ATOM 0 H LYS B 3 -15.392 5.263 1.200 1.00 2.18 H new ATOM 0 HA LYS B 3 -16.602 6.298 -0.335 1.00 2.10 H new ATOM 0 HB2 LYS B 3 -18.002 7.240 1.369 1.00 2.19 H new ATOM 0 HB3 LYS B 3 -16.817 8.467 1.771 1.00 2.19 H new ATOM 0 HG2 LYS B 3 -18.644 9.451 0.483 1.00 2.10 H new ATOM 0 HG3 LYS B 3 -17.151 9.543 -0.429 1.00 2.10 H new ATOM 0 HD2 LYS B 3 -17.811 7.521 -1.723 1.00 2.21 H new ATOM 0 HD3 LYS B 3 -19.300 7.416 -0.806 1.00 2.21 H new ATOM 0 HE2 LYS B 3 -19.684 8.508 -2.978 1.00 2.16 H new ATOM 0 HE3 LYS B 3 -20.027 9.607 -1.657 1.00 2.16 H new ATOM 0 HZ1 LYS B 3 -18.580 10.345 -3.687 1.00 1.85 H new ATOM 0 HZ2 LYS B 3 -18.219 10.898 -2.122 1.00 1.85 H new ATOM 0 HZ3 LYS B 3 -17.320 9.628 -2.803 1.00 1.85 H new ATOM 73 N PRO B 4 -14.956 7.513 -1.771 1.00 1.84 N ATOM 74 CA PRO B 4 -14.060 8.253 -2.667 1.00 1.69 C ATOM 75 C PRO B 4 -14.493 9.707 -2.868 1.00 1.39 C ATOM 76 O PRO B 4 -15.564 9.983 -3.416 1.00 1.38 O ATOM 77 CB PRO B 4 -14.152 7.480 -3.989 1.00 1.90 C ATOM 78 CG PRO B 4 -14.663 6.131 -3.619 1.00 2.19 C ATOM 79 CD PRO B 4 -15.552 6.341 -2.430 1.00 2.09 C ATOM 0 HA PRO B 4 -13.050 8.314 -2.262 1.00 1.69 H new ATOM 0 HB2 PRO B 4 -14.823 7.977 -4.689 1.00 1.90 H new ATOM 0 HB3 PRO B 4 -13.178 7.413 -4.474 1.00 1.90 H new ATOM 0 HG2 PRO B 4 -15.215 5.682 -4.445 1.00 2.19 H new ATOM 0 HG3 PRO B 4 -13.843 5.455 -3.379 1.00 2.19 H new ATOM 0 HD2 PRO B 4 -16.584 6.527 -2.726 1.00 2.09 H new ATOM 0 HD3 PRO B 4 -15.560 5.470 -1.774 1.00 2.09 H new ATOM 87 N LEU B 5 -13.652 10.636 -2.420 1.00 1.24 N ATOM 88 CA LEU B 5 -13.937 12.064 -2.550 1.00 1.04 C ATOM 89 C LEU B 5 -13.567 12.584 -3.942 1.00 0.82 C ATOM 90 O LEU B 5 -12.769 13.509 -4.081 1.00 0.76 O ATOM 91 CB LEU B 5 -13.194 12.854 -1.478 1.00 1.21 C ATOM 92 CG LEU B 5 -13.651 12.578 -0.046 1.00 1.55 C ATOM 93 CD1 LEU B 5 -12.939 13.504 0.916 1.00 1.83 C ATOM 94 CD2 LEU B 5 -15.159 12.738 0.076 1.00 1.66 C ATOM 0 H LEU B 5 -12.765 10.425 -1.962 1.00 1.24 H new ATOM 0 HA LEU B 5 -15.010 12.202 -2.414 1.00 1.04 H new ATOM 0 HB2 LEU B 5 -12.130 12.631 -1.554 1.00 1.21 H new ATOM 0 HB3 LEU B 5 -13.312 13.918 -1.683 1.00 1.21 H new ATOM 0 HG LEU B 5 -13.397 11.549 0.207 1.00 1.55 H new ATOM 0 HD11 LEU B 5 -13.272 13.298 1.933 1.00 1.83 H new ATOM 0 HD12 LEU B 5 -11.863 13.343 0.847 1.00 1.83 H new ATOM 0 HD13 LEU B 5 -13.168 14.539 0.661 1.00 1.83 H new ATOM 0 HD21 LEU B 5 -15.464 12.537 1.103 1.00 1.66 H new ATOM 0 HD22 LEU B 5 -15.440 13.756 -0.194 1.00 1.66 H new ATOM 0 HD23 LEU B 5 -15.655 12.035 -0.594 1.00 1.66 H new ATOM 106 N PHE B 6 -14.150 11.972 -4.971 1.00 0.91 N ATOM 107 CA PHE B 6 -13.888 12.348 -6.367 1.00 0.98 C ATOM 108 C PHE B 6 -14.522 13.696 -6.764 1.00 0.83 C ATOM 109 O PHE B 6 -14.940 13.882 -7.906 1.00 1.07 O ATOM 110 CB PHE B 6 -14.377 11.233 -7.305 1.00 1.39 C ATOM 111 CG PHE B 6 -15.733 10.674 -6.953 1.00 1.53 C ATOM 112 CD1 PHE B 6 -16.839 11.502 -6.819 1.00 1.47 C ATOM 113 CD2 PHE B 6 -15.898 9.312 -6.758 1.00 1.85 C ATOM 114 CE1 PHE B 6 -18.077 10.984 -6.496 1.00 1.72 C ATOM 115 CE2 PHE B 6 -17.135 8.787 -6.435 1.00 2.07 C ATOM 116 CZ PHE B 6 -18.226 9.625 -6.303 1.00 2.00 C ATOM 0 H PHE B 6 -14.814 11.205 -4.866 1.00 0.91 H new ATOM 0 HA PHE B 6 -12.810 12.475 -6.465 1.00 0.98 H new ATOM 0 HB2 PHE B 6 -14.410 11.620 -8.323 1.00 1.39 H new ATOM 0 HB3 PHE B 6 -13.649 10.422 -7.296 1.00 1.39 H new ATOM 0 HD1 PHE B 6 -16.729 12.566 -6.969 1.00 1.47 H new ATOM 0 HD2 PHE B 6 -15.049 8.652 -6.860 1.00 1.85 H new ATOM 0 HE1 PHE B 6 -18.928 11.641 -6.394 1.00 1.72 H new ATOM 0 HE2 PHE B 6 -17.249 7.723 -6.286 1.00 2.07 H new ATOM 0 HZ PHE B 6 -19.193 9.218 -6.049 1.00 2.00 H new ATOM 126 N TYR B 7 -14.567 14.638 -5.826 1.00 0.62 N ATOM 127 CA TYR B 7 -15.123 15.969 -6.086 1.00 0.72 C ATOM 128 C TYR B 7 -14.079 16.852 -6.779 1.00 0.85 C ATOM 129 O TYR B 7 -14.411 17.736 -7.568 1.00 1.04 O ATOM 130 CB TYR B 7 -15.584 16.617 -4.775 1.00 0.94 C ATOM 131 CG TYR B 7 -16.318 17.933 -4.951 1.00 1.22 C ATOM 132 CD1 TYR B 7 -17.416 18.035 -5.799 1.00 1.28 C ATOM 133 CD2 TYR B 7 -15.916 19.070 -4.260 1.00 1.54 C ATOM 134 CE1 TYR B 7 -18.091 19.232 -5.954 1.00 1.59 C ATOM 135 CE2 TYR B 7 -16.587 20.271 -4.408 1.00 1.84 C ATOM 136 CZ TYR B 7 -17.673 20.347 -5.257 1.00 1.84 C ATOM 137 OH TYR B 7 -18.348 21.538 -5.407 1.00 2.17 O ATOM 0 H TYR B 7 -14.224 14.506 -4.874 1.00 0.62 H new ATOM 0 HA TYR B 7 -15.985 15.866 -6.745 1.00 0.72 H new ATOM 0 HB2 TYR B 7 -16.235 15.919 -4.248 1.00 0.94 H new ATOM 0 HB3 TYR B 7 -14.714 16.782 -4.140 1.00 0.94 H new ATOM 0 HD1 TYR B 7 -17.747 17.164 -6.346 1.00 1.28 H new ATOM 0 HD2 TYR B 7 -15.066 19.015 -3.596 1.00 1.54 H new ATOM 0 HE1 TYR B 7 -18.941 19.294 -6.617 1.00 1.59 H new ATOM 0 HE2 TYR B 7 -16.263 21.145 -3.862 1.00 1.84 H new ATOM 0 HH TYR B 7 -17.929 22.224 -4.847 1.00 2.17 H new ATOM 147 N THR B 8 -12.810 16.588 -6.473 1.00 0.85 N ATOM 148 CA THR B 8 -11.687 17.328 -7.051 1.00 1.12 C ATOM 149 C THR B 8 -10.368 16.586 -6.780 1.00 1.07 C ATOM 150 O THR B 8 -10.376 15.394 -6.470 1.00 0.90 O ATOM 151 CB THR B 8 -11.612 18.773 -6.490 1.00 1.38 C ATOM 152 OG1 THR B 8 -10.553 19.510 -7.122 1.00 1.66 O ATOM 153 CG2 THR B 8 -11.405 18.771 -4.979 1.00 1.34 C ATOM 0 H THR B 8 -12.530 15.857 -5.819 1.00 0.85 H new ATOM 0 HA THR B 8 -11.847 17.394 -8.127 1.00 1.12 H new ATOM 0 HB THR B 8 -12.564 19.257 -6.709 1.00 1.38 H new ATOM 0 HG1 THR B 8 -10.523 20.419 -6.756 1.00 1.66 H new ATOM 0 HG21 THR B 8 -11.357 19.798 -4.617 1.00 1.34 H new ATOM 0 HG22 THR B 8 -12.237 18.256 -4.499 1.00 1.34 H new ATOM 0 HG23 THR B 8 -10.473 18.258 -4.740 1.00 1.34 H new ATOM 161 N ILE B 9 -9.243 17.286 -6.882 1.00 1.28 N ATOM 162 CA ILE B 9 -7.929 16.694 -6.641 1.00 1.29 C ATOM 163 C ILE B 9 -7.621 16.552 -5.140 1.00 1.13 C ATOM 164 O ILE B 9 -6.527 16.882 -4.681 1.00 1.27 O ATOM 165 CB ILE B 9 -6.820 17.526 -7.317 1.00 1.60 C ATOM 166 CG1 ILE B 9 -6.948 19.011 -6.953 1.00 1.75 C ATOM 167 CG2 ILE B 9 -6.864 17.336 -8.828 1.00 1.78 C ATOM 168 CD1 ILE B 9 -5.824 19.867 -7.498 1.00 2.08 C ATOM 0 H ILE B 9 -9.214 18.274 -7.133 1.00 1.28 H new ATOM 0 HA ILE B 9 -7.952 15.695 -7.077 1.00 1.29 H new ATOM 0 HB ILE B 9 -5.856 17.174 -6.950 1.00 1.60 H new ATOM 0 HG12 ILE B 9 -7.898 19.389 -7.332 1.00 1.75 H new ATOM 0 HG13 ILE B 9 -6.975 19.110 -5.868 1.00 1.75 H new ATOM 0 HG21 ILE B 9 -6.076 17.929 -9.292 1.00 1.78 H new ATOM 0 HG22 ILE B 9 -6.714 16.283 -9.067 1.00 1.78 H new ATOM 0 HG23 ILE B 9 -7.833 17.660 -9.207 1.00 1.78 H new ATOM 0 HD11 ILE B 9 -5.980 20.904 -7.202 1.00 2.08 H new ATOM 0 HD12 ILE B 9 -4.873 19.515 -7.099 1.00 2.08 H new ATOM 0 HD13 ILE B 9 -5.809 19.799 -8.586 1.00 2.08 H new ATOM 180 N ASN B 10 -8.590 16.045 -4.382 1.00 0.90 N ATOM 181 CA ASN B 10 -8.427 15.855 -2.941 1.00 0.84 C ATOM 182 C ASN B 10 -7.569 14.617 -2.638 1.00 0.69 C ATOM 183 O ASN B 10 -8.063 13.621 -2.106 1.00 0.71 O ATOM 184 CB ASN B 10 -9.802 15.739 -2.270 1.00 0.82 C ATOM 185 CG ASN B 10 -9.740 15.878 -0.758 1.00 0.97 C ATOM 186 OD1 ASN B 10 -9.095 15.093 -0.068 1.00 0.97 O ATOM 187 ND2 ASN B 10 -10.417 16.881 -0.230 1.00 1.20 N ATOM 0 H ASN B 10 -9.500 15.757 -4.742 1.00 0.90 H new ATOM 0 HA ASN B 10 -7.908 16.724 -2.536 1.00 0.84 H new ATOM 0 HB2 ASN B 10 -10.462 16.507 -2.673 1.00 0.82 H new ATOM 0 HB3 ASN B 10 -10.243 14.775 -2.523 1.00 0.82 H new ATOM 0 HD21 ASN B 10 -10.415 17.022 0.780 1.00 1.20 H new ATOM 0 HD22 ASN B 10 -10.942 17.515 -0.832 1.00 1.20 H new ATOM 194 N LEU B 11 -6.283 14.688 -2.995 1.00 0.64 N ATOM 195 CA LEU B 11 -5.337 13.585 -2.772 1.00 0.59 C ATOM 196 C LEU B 11 -5.854 12.265 -3.359 1.00 0.58 C ATOM 197 O LEU B 11 -5.728 11.208 -2.741 1.00 0.61 O ATOM 198 CB LEU B 11 -5.058 13.418 -1.272 1.00 0.66 C ATOM 199 CG LEU B 11 -4.445 14.639 -0.584 1.00 0.76 C ATOM 200 CD1 LEU B 11 -4.266 14.380 0.905 1.00 0.94 C ATOM 201 CD2 LEU B 11 -3.113 14.999 -1.226 1.00 0.79 C ATOM 0 H LEU B 11 -5.868 15.505 -3.444 1.00 0.64 H new ATOM 0 HA LEU B 11 -4.410 13.839 -3.286 1.00 0.59 H new ATOM 0 HB2 LEU B 11 -5.993 13.169 -0.770 1.00 0.66 H new ATOM 0 HB3 LEU B 11 -4.388 12.569 -1.136 1.00 0.66 H new ATOM 0 HG LEU B 11 -5.126 15.481 -0.707 1.00 0.76 H new ATOM 0 HD11 LEU B 11 -3.829 15.260 1.377 1.00 0.94 H new ATOM 0 HD12 LEU B 11 -5.235 14.170 1.357 1.00 0.94 H new ATOM 0 HD13 LEU B 11 -3.605 13.525 1.049 1.00 0.94 H new ATOM 0 HD21 LEU B 11 -2.691 15.870 -0.724 1.00 0.79 H new ATOM 0 HD22 LEU B 11 -2.426 14.158 -1.134 1.00 0.79 H new ATOM 0 HD23 LEU B 11 -3.267 15.227 -2.281 1.00 0.79 H new ATOM 213 N ILE B 12 -6.443 12.339 -4.550 1.00 0.58 N ATOM 214 CA ILE B 12 -6.990 11.156 -5.212 1.00 0.61 C ATOM 215 C ILE B 12 -5.899 10.130 -5.556 1.00 0.60 C ATOM 216 O ILE B 12 -6.087 8.928 -5.355 1.00 0.57 O ATOM 217 CB ILE B 12 -7.788 11.544 -6.486 1.00 0.71 C ATOM 218 CG1 ILE B 12 -8.379 10.300 -7.156 1.00 0.82 C ATOM 219 CG2 ILE B 12 -6.922 12.326 -7.466 1.00 0.75 C ATOM 220 CD1 ILE B 12 -9.425 9.598 -6.316 1.00 0.89 C ATOM 0 H ILE B 12 -6.554 13.205 -5.077 1.00 0.58 H new ATOM 0 HA ILE B 12 -7.673 10.687 -4.503 1.00 0.61 H new ATOM 0 HB ILE B 12 -8.609 12.191 -6.179 1.00 0.71 H new ATOM 0 HG12 ILE B 12 -8.823 10.587 -8.109 1.00 0.82 H new ATOM 0 HG13 ILE B 12 -7.574 9.600 -7.378 1.00 0.82 H new ATOM 0 HG21 ILE B 12 -7.510 12.582 -8.347 1.00 0.75 H new ATOM 0 HG22 ILE B 12 -6.566 13.239 -6.989 1.00 0.75 H new ATOM 0 HG23 ILE B 12 -6.069 11.717 -7.764 1.00 0.75 H new ATOM 0 HD11 ILE B 12 -9.799 8.727 -6.854 1.00 0.89 H new ATOM 0 HD12 ILE B 12 -8.981 9.279 -5.373 1.00 0.89 H new ATOM 0 HD13 ILE B 12 -10.250 10.282 -6.115 1.00 0.89 H new ATOM 232 N ILE B 13 -4.758 10.606 -6.058 1.00 0.64 N ATOM 233 CA ILE B 13 -3.643 9.723 -6.416 1.00 0.68 C ATOM 234 C ILE B 13 -3.143 8.915 -5.202 1.00 0.61 C ATOM 235 O ILE B 13 -3.246 7.686 -5.196 1.00 0.59 O ATOM 236 CB ILE B 13 -2.473 10.518 -7.044 1.00 0.78 C ATOM 237 CG1 ILE B 13 -2.948 11.261 -8.296 1.00 0.88 C ATOM 238 CG2 ILE B 13 -1.315 9.588 -7.378 1.00 0.84 C ATOM 239 CD1 ILE B 13 -1.891 12.151 -8.918 1.00 1.00 C ATOM 0 H ILE B 13 -4.581 11.596 -6.226 1.00 0.64 H new ATOM 0 HA ILE B 13 -4.023 9.021 -7.158 1.00 0.68 H new ATOM 0 HB ILE B 13 -2.122 11.252 -6.319 1.00 0.78 H new ATOM 0 HG12 ILE B 13 -3.277 10.532 -9.036 1.00 0.88 H new ATOM 0 HG13 ILE B 13 -3.816 11.869 -8.039 1.00 0.88 H new ATOM 0 HG21 ILE B 13 -0.501 10.164 -7.819 1.00 0.84 H new ATOM 0 HG22 ILE B 13 -0.964 9.102 -6.467 1.00 0.84 H new ATOM 0 HG23 ILE B 13 -1.649 8.831 -8.087 1.00 0.84 H new ATOM 0 HD11 ILE B 13 -2.302 12.643 -9.799 1.00 1.00 H new ATOM 0 HD12 ILE B 13 -1.578 12.904 -8.195 1.00 1.00 H new ATOM 0 HD13 ILE B 13 -1.031 11.547 -9.208 1.00 1.00 H new ATOM 251 N PRO B 14 -2.621 9.570 -4.138 1.00 0.59 N ATOM 252 CA PRO B 14 -2.155 8.855 -2.944 1.00 0.55 C ATOM 253 C PRO B 14 -3.246 7.949 -2.368 1.00 0.49 C ATOM 254 O PRO B 14 -2.968 6.845 -1.906 1.00 0.48 O ATOM 255 CB PRO B 14 -1.797 9.971 -1.951 1.00 0.59 C ATOM 256 CG PRO B 14 -2.411 11.213 -2.506 1.00 0.63 C ATOM 257 CD PRO B 14 -2.454 11.024 -3.995 1.00 0.64 C ATOM 0 HA PRO B 14 -1.313 8.199 -3.165 1.00 0.55 H new ATOM 0 HB2 PRO B 14 -2.187 9.751 -0.957 1.00 0.59 H new ATOM 0 HB3 PRO B 14 -0.717 10.077 -1.853 1.00 0.59 H new ATOM 0 HG2 PRO B 14 -3.412 11.367 -2.103 1.00 0.63 H new ATOM 0 HG3 PRO B 14 -1.822 12.091 -2.241 1.00 0.63 H new ATOM 0 HD2 PRO B 14 -3.280 11.572 -4.448 1.00 0.64 H new ATOM 0 HD3 PRO B 14 -1.539 11.374 -4.473 1.00 0.64 H new ATOM 265 N CYS B 15 -4.493 8.421 -2.422 1.00 0.48 N ATOM 266 CA CYS B 15 -5.629 7.651 -1.923 1.00 0.47 C ATOM 267 C CYS B 15 -5.790 6.330 -2.681 1.00 0.45 C ATOM 268 O CYS B 15 -5.883 5.272 -2.058 1.00 0.47 O ATOM 269 CB CYS B 15 -6.919 8.463 -2.029 1.00 0.53 C ATOM 270 SG CYS B 15 -8.354 7.685 -1.248 1.00 0.56 S ATOM 0 H CYS B 15 -4.740 9.333 -2.807 1.00 0.48 H new ATOM 0 HA CYS B 15 -5.431 7.424 -0.875 1.00 0.47 H new ATOM 0 HB2 CYS B 15 -6.758 9.440 -1.574 1.00 0.53 H new ATOM 0 HB3 CYS B 15 -7.141 8.634 -3.082 1.00 0.53 H new ATOM 0 HG CYS B 15 -9.394 8.451 -1.391 1.00 0.56 H new ATOM 276 N VAL B 16 -5.819 6.381 -4.019 1.00 0.48 N ATOM 277 CA VAL B 16 -5.965 5.163 -4.807 1.00 0.53 C ATOM 278 C VAL B 16 -4.745 4.249 -4.647 1.00 0.51 C ATOM 279 O VAL B 16 -4.894 3.031 -4.550 1.00 0.53 O ATOM 280 CB VAL B 16 -6.241 5.441 -6.301 1.00 0.63 C ATOM 281 CG1 VAL B 16 -7.550 6.193 -6.472 1.00 0.69 C ATOM 282 CG2 VAL B 16 -5.102 6.199 -6.957 1.00 0.69 C ATOM 0 H VAL B 16 -5.744 7.239 -4.565 1.00 0.48 H new ATOM 0 HA VAL B 16 -6.842 4.650 -4.413 1.00 0.53 H new ATOM 0 HB VAL B 16 -6.321 4.476 -6.801 1.00 0.63 H new ATOM 0 HG11 VAL B 16 -7.727 6.379 -7.531 1.00 0.69 H new ATOM 0 HG12 VAL B 16 -8.368 5.597 -6.067 1.00 0.69 H new ATOM 0 HG13 VAL B 16 -7.496 7.143 -5.940 1.00 0.69 H new ATOM 0 HG21 VAL B 16 -5.338 6.373 -8.007 1.00 0.69 H new ATOM 0 HG22 VAL B 16 -4.963 7.155 -6.453 1.00 0.69 H new ATOM 0 HG23 VAL B 16 -4.185 5.614 -6.883 1.00 0.69 H new ATOM 292 N LEU B 17 -3.542 4.834 -4.593 1.00 0.52 N ATOM 293 CA LEU B 17 -2.326 4.046 -4.414 1.00 0.55 C ATOM 294 C LEU B 17 -2.355 3.301 -3.077 1.00 0.51 C ATOM 295 O LEU B 17 -2.200 2.080 -3.038 1.00 0.54 O ATOM 296 CB LEU B 17 -1.096 4.947 -4.478 1.00 0.62 C ATOM 297 CG LEU B 17 -1.006 5.829 -5.720 1.00 0.70 C ATOM 298 CD1 LEU B 17 0.260 6.663 -5.687 1.00 0.80 C ATOM 299 CD2 LEU B 17 -1.073 4.984 -6.983 1.00 0.82 C ATOM 0 H LEU B 17 -3.390 5.840 -4.670 1.00 0.52 H new ATOM 0 HA LEU B 17 -2.274 3.314 -5.220 1.00 0.55 H new ATOM 0 HB2 LEU B 17 -1.086 5.586 -3.595 1.00 0.62 H new ATOM 0 HB3 LEU B 17 -0.204 4.323 -4.429 1.00 0.62 H new ATOM 0 HG LEU B 17 -1.858 6.509 -5.726 1.00 0.70 H new ATOM 0 HD11 LEU B 17 0.309 7.286 -6.580 1.00 0.80 H new ATOM 0 HD12 LEU B 17 0.254 7.298 -4.801 1.00 0.80 H new ATOM 0 HD13 LEU B 17 1.128 6.005 -5.656 1.00 0.80 H new ATOM 0 HD21 LEU B 17 -1.007 5.631 -7.858 1.00 0.82 H new ATOM 0 HD22 LEU B 17 -0.244 4.277 -6.992 1.00 0.82 H new ATOM 0 HD23 LEU B 17 -2.016 4.438 -7.006 1.00 0.82 H new ATOM 311 N ILE B 18 -2.572 4.040 -1.983 1.00 0.49 N ATOM 312 CA ILE B 18 -2.633 3.436 -0.652 1.00 0.53 C ATOM 313 C ILE B 18 -3.760 2.403 -0.567 1.00 0.51 C ATOM 314 O ILE B 18 -3.568 1.311 -0.032 1.00 0.55 O ATOM 315 CB ILE B 18 -2.820 4.509 0.442 1.00 0.60 C ATOM 316 CG1 ILE B 18 -1.626 5.468 0.444 1.00 0.65 C ATOM 317 CG2 ILE B 18 -2.998 3.868 1.814 1.00 0.70 C ATOM 318 CD1 ILE B 18 -0.305 4.808 0.788 1.00 0.76 C ATOM 0 H ILE B 18 -2.707 5.051 -1.995 1.00 0.49 H new ATOM 0 HA ILE B 18 -1.682 2.931 -0.482 1.00 0.53 H new ATOM 0 HB ILE B 18 -3.725 5.074 0.220 1.00 0.60 H new ATOM 0 HG12 ILE B 18 -1.544 5.931 -0.539 1.00 0.65 H new ATOM 0 HG13 ILE B 18 -1.817 6.269 1.159 1.00 0.65 H new ATOM 0 HG21 ILE B 18 -3.128 4.647 2.565 1.00 0.70 H new ATOM 0 HG22 ILE B 18 -3.877 3.224 1.803 1.00 0.70 H new ATOM 0 HG23 ILE B 18 -2.116 3.274 2.055 1.00 0.70 H new ATOM 0 HD11 ILE B 18 0.490 5.553 0.768 1.00 0.76 H new ATOM 0 HD12 ILE B 18 -0.366 4.369 1.784 1.00 0.76 H new ATOM 0 HD13 ILE B 18 -0.088 4.027 0.060 1.00 0.76 H new ATOM 330 N THR B 19 -4.927 2.741 -1.118 1.00 0.48 N ATOM 331 CA THR B 19 -6.067 1.819 -1.115 1.00 0.52 C ATOM 332 C THR B 19 -5.714 0.531 -1.862 1.00 0.50 C ATOM 333 O THR B 19 -5.998 -0.569 -1.386 1.00 0.54 O ATOM 334 CB THR B 19 -7.321 2.454 -1.760 1.00 0.58 C ATOM 335 OG1 THR B 19 -7.646 3.684 -1.098 1.00 0.63 O ATOM 336 CG2 THR B 19 -8.515 1.512 -1.686 1.00 0.69 C ATOM 0 H THR B 19 -5.108 3.638 -1.569 1.00 0.48 H new ATOM 0 HA THR B 19 -6.294 1.592 -0.073 1.00 0.52 H new ATOM 0 HB THR B 19 -7.095 2.648 -2.808 1.00 0.58 H new ATOM 0 HG1 THR B 19 -6.877 4.291 -1.139 1.00 0.63 H new ATOM 0 HG21 THR B 19 -9.381 1.986 -2.147 1.00 0.69 H new ATOM 0 HG22 THR B 19 -8.283 0.588 -2.215 1.00 0.69 H new ATOM 0 HG23 THR B 19 -8.737 1.287 -0.643 1.00 0.69 H new ATOM 344 N SER B 20 -5.070 0.679 -3.022 1.00 0.49 N ATOM 345 CA SER B 20 -4.654 -0.473 -3.828 1.00 0.54 C ATOM 346 C SER B 20 -3.669 -1.347 -3.057 1.00 0.55 C ATOM 347 O SER B 20 -3.859 -2.556 -2.952 1.00 0.58 O ATOM 348 CB SER B 20 -4.011 -0.015 -5.140 1.00 0.63 C ATOM 349 OG SER B 20 -4.915 0.760 -5.908 1.00 0.69 O ATOM 0 H SER B 20 -4.825 1.584 -3.425 1.00 0.49 H new ATOM 0 HA SER B 20 -5.546 -1.057 -4.054 1.00 0.54 H new ATOM 0 HB2 SER B 20 -3.117 0.570 -4.925 1.00 0.63 H new ATOM 0 HB3 SER B 20 -3.693 -0.884 -5.715 1.00 0.63 H new ATOM 0 HG SER B 20 -5.265 1.493 -5.360 1.00 0.69 H new ATOM 355 N LEU B 21 -2.623 -0.726 -2.503 1.00 0.57 N ATOM 356 CA LEU B 21 -1.625 -1.457 -1.727 1.00 0.66 C ATOM 357 C LEU B 21 -2.283 -2.177 -0.550 1.00 0.67 C ATOM 358 O LEU B 21 -2.009 -3.357 -0.296 1.00 0.72 O ATOM 359 CB LEU B 21 -0.552 -0.498 -1.216 1.00 0.75 C ATOM 360 CG LEU B 21 0.094 0.370 -2.295 1.00 0.80 C ATOM 361 CD1 LEU B 21 1.109 1.315 -1.680 1.00 0.95 C ATOM 362 CD2 LEU B 21 0.737 -0.499 -3.365 1.00 0.90 C ATOM 0 H LEU B 21 -2.449 0.276 -2.579 1.00 0.57 H new ATOM 0 HA LEU B 21 -1.160 -2.200 -2.375 1.00 0.66 H new ATOM 0 HB2 LEU B 21 -0.995 0.153 -0.462 1.00 0.75 H new ATOM 0 HB3 LEU B 21 0.227 -1.077 -0.720 1.00 0.75 H new ATOM 0 HG LEU B 21 -0.683 0.970 -2.769 1.00 0.80 H new ATOM 0 HD11 LEU B 21 1.559 1.925 -2.463 1.00 0.95 H new ATOM 0 HD12 LEU B 21 0.612 1.961 -0.956 1.00 0.95 H new ATOM 0 HD13 LEU B 21 1.886 0.738 -1.178 1.00 0.95 H new ATOM 0 HD21 LEU B 21 1.192 0.136 -4.125 1.00 0.90 H new ATOM 0 HD22 LEU B 21 1.503 -1.127 -2.911 1.00 0.90 H new ATOM 0 HD23 LEU B 21 -0.023 -1.130 -3.827 1.00 0.90 H new ATOM 374 N ALA B 22 -3.173 -1.468 0.154 1.00 0.66 N ATOM 375 CA ALA B 22 -3.881 -2.060 1.283 1.00 0.74 C ATOM 376 C ALA B 22 -4.653 -3.291 0.843 1.00 0.69 C ATOM 377 O ALA B 22 -4.413 -4.366 1.350 1.00 0.75 O ATOM 378 CB ALA B 22 -4.819 -1.063 1.942 1.00 0.82 C ATOM 0 H ALA B 22 -3.415 -0.496 -0.039 1.00 0.66 H new ATOM 0 HA ALA B 22 -3.133 -2.354 2.019 1.00 0.74 H new ATOM 0 HB1 ALA B 22 -5.328 -1.541 2.779 1.00 0.82 H new ATOM 0 HB2 ALA B 22 -4.246 -0.210 2.305 1.00 0.82 H new ATOM 0 HB3 ALA B 22 -5.556 -0.722 1.215 1.00 0.82 H new ATOM 384 N ILE B 23 -5.552 -3.135 -0.126 1.00 0.61 N ATOM 385 CA ILE B 23 -6.334 -4.271 -0.640 1.00 0.62 C ATOM 386 C ILE B 23 -5.411 -5.391 -1.137 1.00 0.58 C ATOM 387 O ILE B 23 -5.694 -6.561 -0.926 1.00 0.62 O ATOM 388 CB ILE B 23 -7.292 -3.835 -1.774 1.00 0.66 C ATOM 389 CG1 ILE B 23 -8.266 -2.769 -1.261 1.00 0.75 C ATOM 390 CG2 ILE B 23 -8.062 -5.030 -2.325 1.00 0.78 C ATOM 391 CD1 ILE B 23 -9.202 -2.235 -2.323 1.00 0.87 C ATOM 0 H ILE B 23 -5.761 -2.242 -0.572 1.00 0.61 H new ATOM 0 HA ILE B 23 -6.935 -4.649 0.187 1.00 0.62 H new ATOM 0 HB ILE B 23 -6.695 -3.412 -2.582 1.00 0.66 H new ATOM 0 HG12 ILE B 23 -8.857 -3.191 -0.448 1.00 0.75 H new ATOM 0 HG13 ILE B 23 -7.695 -1.940 -0.843 1.00 0.75 H new ATOM 0 HG21 ILE B 23 -8.729 -4.698 -3.121 1.00 0.78 H new ATOM 0 HG22 ILE B 23 -7.360 -5.763 -2.722 1.00 0.78 H new ATOM 0 HG23 ILE B 23 -8.649 -5.484 -1.527 1.00 0.78 H new ATOM 0 HD11 ILE B 23 -9.860 -1.485 -1.884 1.00 0.87 H new ATOM 0 HD12 ILE B 23 -8.621 -1.782 -3.126 1.00 0.87 H new ATOM 0 HD13 ILE B 23 -9.800 -3.053 -2.725 1.00 0.87 H new ATOM 403 N LEU B 24 -4.294 -5.030 -1.766 1.00 0.59 N ATOM 404 CA LEU B 24 -3.335 -6.028 -2.244 1.00 0.67 C ATOM 405 C LEU B 24 -2.828 -6.884 -1.072 1.00 0.73 C ATOM 406 O LEU B 24 -2.768 -8.111 -1.161 1.00 0.79 O ATOM 407 CB LEU B 24 -2.159 -5.342 -2.944 1.00 0.76 C ATOM 408 CG LEU B 24 -1.117 -6.282 -3.552 1.00 0.96 C ATOM 409 CD1 LEU B 24 -1.729 -7.117 -4.666 1.00 1.06 C ATOM 410 CD2 LEU B 24 0.071 -5.488 -4.071 1.00 1.09 C ATOM 0 H LEU B 24 -4.031 -4.063 -1.956 1.00 0.59 H new ATOM 0 HA LEU B 24 -3.838 -6.678 -2.960 1.00 0.67 H new ATOM 0 HB2 LEU B 24 -2.552 -4.703 -3.735 1.00 0.76 H new ATOM 0 HB3 LEU B 24 -1.661 -4.691 -2.226 1.00 0.76 H new ATOM 0 HG LEU B 24 -0.769 -6.960 -2.772 1.00 0.96 H new ATOM 0 HD11 LEU B 24 -0.970 -7.778 -5.084 1.00 1.06 H new ATOM 0 HD12 LEU B 24 -2.549 -7.713 -4.265 1.00 1.06 H new ATOM 0 HD13 LEU B 24 -2.107 -6.459 -5.448 1.00 1.06 H new ATOM 0 HD21 LEU B 24 0.805 -6.170 -4.501 1.00 1.09 H new ATOM 0 HD22 LEU B 24 -0.265 -4.788 -4.836 1.00 1.09 H new ATOM 0 HD23 LEU B 24 0.527 -4.936 -3.249 1.00 1.09 H new ATOM 422 N VAL B 25 -2.483 -6.221 0.032 1.00 0.77 N ATOM 423 CA VAL B 25 -2.004 -6.913 1.235 1.00 0.90 C ATOM 424 C VAL B 25 -3.171 -7.522 2.033 1.00 0.89 C ATOM 425 O VAL B 25 -3.118 -8.671 2.473 1.00 0.96 O ATOM 426 CB VAL B 25 -1.226 -5.936 2.147 1.00 1.03 C ATOM 427 CG1 VAL B 25 -0.861 -6.588 3.474 1.00 1.21 C ATOM 428 CG2 VAL B 25 0.020 -5.430 1.438 1.00 1.09 C ATOM 0 H VAL B 25 -2.525 -5.206 0.121 1.00 0.77 H new ATOM 0 HA VAL B 25 -1.344 -7.716 0.907 1.00 0.90 H new ATOM 0 HB VAL B 25 -1.875 -5.087 2.363 1.00 1.03 H new ATOM 0 HG11 VAL B 25 -0.315 -5.875 4.092 1.00 1.21 H new ATOM 0 HG12 VAL B 25 -1.770 -6.894 3.991 1.00 1.21 H new ATOM 0 HG13 VAL B 25 -0.236 -7.462 3.290 1.00 1.21 H new ATOM 0 HG21 VAL B 25 0.557 -4.743 2.092 1.00 1.09 H new ATOM 0 HG22 VAL B 25 0.664 -6.273 1.189 1.00 1.09 H new ATOM 0 HG23 VAL B 25 -0.267 -4.910 0.524 1.00 1.09 H new ATOM 438 N PHE B 26 -4.207 -6.715 2.215 1.00 0.86 N ATOM 439 CA PHE B 26 -5.415 -7.081 2.959 1.00 0.92 C ATOM 440 C PHE B 26 -6.175 -8.246 2.316 1.00 0.86 C ATOM 441 O PHE B 26 -6.541 -9.208 2.988 1.00 0.95 O ATOM 442 CB PHE B 26 -6.328 -5.847 3.043 1.00 0.95 C ATOM 443 CG PHE B 26 -5.880 -4.811 4.047 1.00 1.09 C ATOM 444 CD1 PHE B 26 -4.542 -4.689 4.402 1.00 1.16 C ATOM 445 CD2 PHE B 26 -6.798 -3.951 4.629 1.00 1.23 C ATOM 446 CE1 PHE B 26 -4.131 -3.739 5.315 1.00 1.31 C ATOM 447 CE2 PHE B 26 -6.392 -2.998 5.545 1.00 1.39 C ATOM 448 CZ PHE B 26 -5.058 -2.893 5.888 1.00 1.41 C ATOM 0 H PHE B 26 -4.236 -5.766 1.843 1.00 0.86 H new ATOM 0 HA PHE B 26 -5.113 -7.414 3.952 1.00 0.92 H new ATOM 0 HB2 PHE B 26 -6.383 -5.382 2.059 1.00 0.95 H new ATOM 0 HB3 PHE B 26 -7.336 -6.172 3.299 1.00 0.95 H new ATOM 0 HD1 PHE B 26 -3.812 -5.348 3.956 1.00 1.16 H new ATOM 0 HD2 PHE B 26 -7.842 -4.026 4.364 1.00 1.23 H new ATOM 0 HE1 PHE B 26 -3.087 -3.658 5.580 1.00 1.31 H new ATOM 0 HE2 PHE B 26 -7.118 -2.335 5.992 1.00 1.39 H new ATOM 0 HZ PHE B 26 -4.741 -2.149 6.604 1.00 1.41 H new ATOM 458 N TYR B 27 -6.410 -8.151 1.015 1.00 0.74 N ATOM 459 CA TYR B 27 -7.125 -9.187 0.274 1.00 0.73 C ATOM 460 C TYR B 27 -6.145 -10.194 -0.341 1.00 0.66 C ATOM 461 O TYR B 27 -6.252 -10.542 -1.519 1.00 0.69 O ATOM 462 CB TYR B 27 -7.980 -8.549 -0.832 1.00 0.78 C ATOM 463 CG TYR B 27 -9.185 -7.763 -0.343 1.00 0.91 C ATOM 464 CD1 TYR B 27 -9.072 -6.805 0.658 1.00 0.95 C ATOM 465 CD2 TYR B 27 -10.438 -7.975 -0.905 1.00 1.08 C ATOM 466 CE1 TYR B 27 -10.171 -6.086 1.088 1.00 1.10 C ATOM 467 CE2 TYR B 27 -11.542 -7.258 -0.483 1.00 1.23 C ATOM 468 CZ TYR B 27 -11.405 -6.315 0.513 1.00 1.22 C ATOM 469 OH TYR B 27 -12.504 -5.598 0.937 1.00 1.40 O ATOM 0 H TYR B 27 -6.114 -7.360 0.444 1.00 0.74 H new ATOM 0 HA TYR B 27 -7.774 -9.718 0.970 1.00 0.73 H new ATOM 0 HB2 TYR B 27 -7.347 -7.885 -1.421 1.00 0.78 H new ATOM 0 HB3 TYR B 27 -8.327 -9.336 -1.501 1.00 0.78 H new ATOM 0 HD1 TYR B 27 -8.108 -6.619 1.108 1.00 0.95 H new ATOM 0 HD2 TYR B 27 -10.551 -8.713 -1.685 1.00 1.08 H new ATOM 0 HE1 TYR B 27 -10.065 -5.349 1.870 1.00 1.10 H new ATOM 0 HE2 TYR B 27 -12.508 -7.436 -0.932 1.00 1.23 H new ATOM 0 HH TYR B 27 -13.294 -5.880 0.430 1.00 1.40 H new ATOM 479 N LEU B 28 -5.189 -10.657 0.462 1.00 0.67 N ATOM 480 CA LEU B 28 -4.189 -11.617 -0.001 1.00 0.69 C ATOM 481 C LEU B 28 -4.834 -12.944 -0.421 1.00 0.62 C ATOM 482 O LEU B 28 -5.698 -13.477 0.277 1.00 0.58 O ATOM 483 CB LEU B 28 -3.132 -11.867 1.087 1.00 0.83 C ATOM 484 CG LEU B 28 -3.603 -12.632 2.333 1.00 0.85 C ATOM 485 CD1 LEU B 28 -2.408 -13.074 3.152 1.00 1.05 C ATOM 486 CD2 LEU B 28 -4.526 -11.781 3.193 1.00 0.95 C ATOM 0 H LEU B 28 -5.086 -10.382 1.439 1.00 0.67 H new ATOM 0 HA LEU B 28 -3.703 -11.185 -0.876 1.00 0.69 H new ATOM 0 HB2 LEU B 28 -2.305 -12.418 0.640 1.00 0.83 H new ATOM 0 HB3 LEU B 28 -2.736 -10.903 1.407 1.00 0.83 H new ATOM 0 HG LEU B 28 -4.161 -13.506 1.997 1.00 0.85 H new ATOM 0 HD11 LEU B 28 -2.751 -13.616 4.033 1.00 1.05 H new ATOM 0 HD12 LEU B 28 -1.775 -13.725 2.550 1.00 1.05 H new ATOM 0 HD13 LEU B 28 -1.837 -12.199 3.463 1.00 1.05 H new ATOM 0 HD21 LEU B 28 -4.840 -12.353 4.066 1.00 0.95 H new ATOM 0 HD22 LEU B 28 -3.997 -10.885 3.518 1.00 0.95 H new ATOM 0 HD23 LEU B 28 -5.403 -11.494 2.612 1.00 0.95 H new ATOM 498 N PRO B 29 -4.423 -13.492 -1.577 1.00 0.74 N ATOM 499 CA PRO B 29 -4.967 -14.757 -2.090 1.00 0.79 C ATOM 500 C PRO B 29 -4.611 -15.961 -1.208 1.00 0.69 C ATOM 501 O PRO B 29 -3.440 -16.208 -0.914 1.00 0.82 O ATOM 502 CB PRO B 29 -4.320 -14.893 -3.473 1.00 1.09 C ATOM 503 CG PRO B 29 -3.094 -14.048 -3.416 1.00 1.16 C ATOM 504 CD PRO B 29 -3.405 -12.919 -2.475 1.00 0.95 C ATOM 0 HA PRO B 29 -6.057 -14.744 -2.113 1.00 0.79 H new ATOM 0 HB2 PRO B 29 -4.072 -15.932 -3.691 1.00 1.09 H new ATOM 0 HB3 PRO B 29 -4.995 -14.554 -4.259 1.00 1.09 H new ATOM 0 HG2 PRO B 29 -2.240 -14.625 -3.062 1.00 1.16 H new ATOM 0 HG3 PRO B 29 -2.836 -13.670 -4.405 1.00 1.16 H new ATOM 0 HD2 PRO B 29 -2.520 -12.598 -1.926 1.00 0.95 H new ATOM 0 HD3 PRO B 29 -3.784 -12.046 -3.006 1.00 0.95 H new ATOM 512 N SER B 30 -5.633 -16.708 -0.792 1.00 0.60 N ATOM 513 CA SER B 30 -5.433 -17.888 0.054 1.00 0.54 C ATOM 514 C SER B 30 -4.793 -19.042 -0.722 1.00 0.78 C ATOM 515 O SER B 30 -5.108 -19.267 -1.892 1.00 1.03 O ATOM 516 CB SER B 30 -6.763 -18.354 0.654 1.00 0.63 C ATOM 517 OG SER B 30 -6.592 -19.539 1.418 1.00 0.62 O ATOM 0 H SER B 30 -6.608 -16.519 -1.026 1.00 0.60 H new ATOM 0 HA SER B 30 -4.754 -17.595 0.855 1.00 0.54 H new ATOM 0 HB2 SER B 30 -7.176 -17.567 1.285 1.00 0.63 H new ATOM 0 HB3 SER B 30 -7.483 -18.533 -0.145 1.00 0.63 H new ATOM 0 HG SER B 30 -7.148 -20.253 1.043 1.00 0.62 H new ATOM 523 N ASP B 31 -3.891 -19.767 -0.058 1.00 0.89 N ATOM 524 CA ASP B 31 -3.193 -20.903 -0.665 1.00 1.24 C ATOM 525 C ASP B 31 -4.178 -21.934 -1.236 1.00 1.31 C ATOM 526 O ASP B 31 -3.955 -22.494 -2.308 1.00 1.64 O ATOM 527 CB ASP B 31 -2.288 -21.575 0.372 1.00 1.39 C ATOM 528 CG ASP B 31 -1.312 -20.606 1.013 1.00 1.51 C ATOM 529 OD1 ASP B 31 -1.775 -19.664 1.694 1.00 1.33 O ATOM 530 OD2 ASP B 31 -0.090 -20.788 0.838 1.00 1.87 O ATOM 0 H ASP B 31 -3.625 -19.585 0.910 1.00 0.89 H new ATOM 0 HA ASP B 31 -2.590 -20.520 -1.488 1.00 1.24 H new ATOM 0 HB2 ASP B 31 -2.905 -22.029 1.147 1.00 1.39 H new ATOM 0 HB3 ASP B 31 -1.732 -22.382 -0.105 1.00 1.39 H new ATOM 535 N CYS B 32 -5.271 -22.176 -0.511 1.00 1.09 N ATOM 536 CA CYS B 32 -6.291 -23.135 -0.946 1.00 1.30 C ATOM 537 C CYS B 32 -7.369 -22.473 -1.813 1.00 1.44 C ATOM 538 O CYS B 32 -8.462 -23.019 -1.979 1.00 1.62 O ATOM 539 CB CYS B 32 -6.944 -23.795 0.271 1.00 1.23 C ATOM 540 SG CYS B 32 -7.709 -22.626 1.423 1.00 1.05 S ATOM 0 H CYS B 32 -5.474 -21.722 0.380 1.00 1.09 H new ATOM 0 HA CYS B 32 -5.791 -23.890 -1.553 1.00 1.30 H new ATOM 0 HB2 CYS B 32 -7.702 -24.498 -0.073 1.00 1.23 H new ATOM 0 HB3 CYS B 32 -6.191 -24.375 0.805 1.00 1.23 H new ATOM 0 HG CYS B 32 -8.235 -23.278 2.417 1.00 1.05 H new ATOM 546 N GLY B 33 -7.058 -21.303 -2.369 1.00 1.43 N ATOM 547 CA GLY B 33 -8.007 -20.590 -3.216 1.00 1.64 C ATOM 548 C GLY B 33 -9.123 -19.902 -2.437 1.00 1.59 C ATOM 549 O GLY B 33 -9.278 -18.683 -2.517 1.00 1.59 O ATOM 0 H GLY B 33 -6.161 -20.833 -2.248 1.00 1.43 H new ATOM 0 HA2 GLY B 33 -7.470 -19.843 -3.801 1.00 1.64 H new ATOM 0 HA3 GLY B 33 -8.448 -21.292 -3.924 1.00 1.64 H new ATOM 553 N GLU B 34 -9.895 -20.692 -1.687 1.00 1.63 N ATOM 554 CA GLU B 34 -11.011 -20.179 -0.881 1.00 1.75 C ATOM 555 C GLU B 34 -12.069 -19.462 -1.733 1.00 2.04 C ATOM 556 O GLU B 34 -12.376 -19.882 -2.851 1.00 2.27 O ATOM 557 CB GLU B 34 -10.489 -19.240 0.219 1.00 1.55 C ATOM 558 CG GLU B 34 -10.217 -19.934 1.543 1.00 1.50 C ATOM 559 CD GLU B 34 -11.489 -20.381 2.236 1.00 1.84 C ATOM 560 OE1 GLU B 34 -12.318 -19.507 2.577 1.00 2.07 O ATOM 561 OE2 GLU B 34 -11.666 -21.602 2.428 1.00 1.95 O ATOM 0 H GLU B 34 -9.767 -21.702 -1.620 1.00 1.63 H new ATOM 0 HA GLU B 34 -11.496 -21.040 -0.422 1.00 1.75 H new ATOM 0 HB2 GLU B 34 -9.570 -18.766 -0.127 1.00 1.55 H new ATOM 0 HB3 GLU B 34 -11.217 -18.445 0.380 1.00 1.55 H new ATOM 0 HG2 GLU B 34 -9.577 -20.800 1.371 1.00 1.50 H new ATOM 0 HG3 GLU B 34 -9.669 -19.257 2.198 1.00 1.50 H new ATOM 568 N LYS B 35 -12.619 -18.380 -1.182 1.00 2.10 N ATOM 569 CA LYS B 35 -13.646 -17.576 -1.853 1.00 2.40 C ATOM 570 C LYS B 35 -13.988 -16.350 -1.001 1.00 2.43 C ATOM 571 O LYS B 35 -13.938 -16.471 0.251 1.00 2.40 O ATOM 572 CB LYS B 35 -14.929 -18.391 -2.113 1.00 2.76 C ATOM 573 CG LYS B 35 -15.752 -18.681 -0.863 1.00 2.91 C ATOM 574 CD LYS B 35 -15.123 -19.764 -0.003 1.00 2.74 C ATOM 575 CE LYS B 35 -15.346 -19.489 1.473 1.00 2.80 C ATOM 576 NZ LYS B 35 -14.506 -18.357 1.953 1.00 2.58 N ATOM 577 OXT LYS B 35 -14.296 -15.290 -1.579 1.00 2.55 O ATOM 0 H LYS B 35 -12.366 -18.034 -0.256 1.00 2.10 H new ATOM 0 HA LYS B 35 -13.242 -17.262 -2.815 1.00 2.40 H new ATOM 0 HB2 LYS B 35 -15.551 -17.850 -2.826 1.00 2.76 H new ATOM 0 HB3 LYS B 35 -14.656 -19.337 -2.582 1.00 2.76 H new ATOM 0 HG2 LYS B 35 -15.855 -17.768 -0.277 1.00 2.91 H new ATOM 0 HG3 LYS B 35 -16.757 -18.988 -1.154 1.00 2.91 H new ATOM 0 HD2 LYS B 35 -15.549 -20.733 -0.264 1.00 2.74 H new ATOM 0 HD3 LYS B 35 -14.054 -19.820 -0.208 1.00 2.74 H new ATOM 0 HE2 LYS B 35 -16.398 -19.261 1.646 1.00 2.80 H new ATOM 0 HE3 LYS B 35 -15.114 -20.385 2.050 1.00 2.80 H new ATOM 0 HZ1 LYS B 35 -15.028 -17.818 2.673 1.00 2.58 H new ATOM 0 HZ2 LYS B 35 -13.628 -18.728 2.368 1.00 2.58 H new ATOM 0 HZ3 LYS B 35 -14.275 -17.733 1.154 1.00 2.58 H new TER 591 LYS B 35