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 8 THR OG1 : rot 132:sc= 1.16 USER MOD Set 1.2: B 10 ASN : amide:sc= 0.976 K(o=2.1,f=0.19) USER MOD Single : B 1 ARG N :NH3+ -133:sc= 0.0524 (180deg=-0.157) USER MOD Single : B 3 LYS NZ :NH3+ -136:sc= 1.24 (180deg=-0.418) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 99:sc= 1.23 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 SER OG : rot 0:sc= 0.898 USER MOD Single : B 32 CYS SG : rot 31:sc= 1.33 USER MOD Single : B 35 LYS NZ :NH3+ 149:sc= 2.17 (180deg=0.536) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 12.825 24.732 -8.420 1.00 0.69 N ATOM 2 CA ARG B 1 11.779 23.883 -7.782 1.00 0.56 C ATOM 3 C ARG B 1 11.022 23.068 -8.835 1.00 0.57 C ATOM 4 O ARG B 1 11.559 22.793 -9.905 1.00 0.68 O ATOM 5 CB ARG B 1 10.813 24.789 -7.005 1.00 0.54 C ATOM 6 CG ARG B 1 11.469 25.540 -5.856 1.00 0.61 C ATOM 7 CD ARG B 1 10.452 26.334 -5.045 1.00 0.68 C ATOM 8 NE ARG B 1 9.809 27.387 -5.831 1.00 0.75 N ATOM 9 CZ ARG B 1 8.867 28.179 -5.365 1.00 0.87 C ATOM 10 NH1 ARG B 1 8.445 28.054 -4.134 1.00 0.95 N ATOM 11 NH2 ARG B 1 8.355 29.107 -6.131 1.00 1.00 N ATOM 0 H1 ARG B 1 13.719 24.633 -7.897 1.00 0.69 H new ATOM 0 H2 ARG B 1 12.965 24.429 -9.405 1.00 0.69 H new ATOM 0 H3 ARG B 1 12.522 25.727 -8.403 1.00 0.69 H new ATOM 0 HA ARG B 1 12.252 23.179 -7.098 1.00 0.56 H new ATOM 0 HB2 ARG B 1 10.372 25.510 -7.693 1.00 0.54 H new ATOM 0 HB3 ARG B 1 9.997 24.183 -6.612 1.00 0.54 H new ATOM 0 HG2 ARG B 1 11.981 24.832 -5.204 1.00 0.61 H new ATOM 0 HG3 ARG B 1 12.228 26.216 -6.250 1.00 0.61 H new ATOM 0 HD2 ARG B 1 9.690 25.656 -4.660 1.00 0.68 H new ATOM 0 HD3 ARG B 1 10.948 26.780 -4.183 1.00 0.68 H new ATOM 0 HE ARG B 1 10.109 27.515 -6.798 1.00 0.75 H new ATOM 0 HH11 ARG B 1 8.846 27.339 -3.527 1.00 0.95 H new ATOM 0 HH12 ARG B 1 7.715 28.672 -3.780 1.00 0.95 H new ATOM 0 HH21 ARG B 1 8.686 29.217 -7.090 1.00 1.00 H new ATOM 0 HH22 ARG B 1 7.625 29.721 -5.770 1.00 1.00 H new ATOM 27 N ARG B 2 9.778 22.689 -8.532 1.00 0.50 N ATOM 28 CA ARG B 2 8.967 21.904 -9.469 1.00 0.55 C ATOM 29 C ARG B 2 7.471 22.023 -9.144 1.00 0.48 C ATOM 30 O ARG B 2 6.742 21.028 -9.164 1.00 0.50 O ATOM 31 CB ARG B 2 9.382 20.427 -9.425 1.00 0.62 C ATOM 32 CG ARG B 2 9.121 19.759 -8.082 1.00 0.59 C ATOM 33 CD ARG B 2 8.844 18.272 -8.246 1.00 0.72 C ATOM 34 NE ARG B 2 8.098 17.712 -7.116 1.00 0.73 N ATOM 35 CZ ARG B 2 6.839 18.007 -6.829 1.00 0.66 C ATOM 36 NH1 ARG B 2 6.175 18.892 -7.530 1.00 0.59 N ATOM 37 NH2 ARG B 2 6.245 17.421 -5.823 1.00 0.70 N ATOM 0 H ARG B 2 9.312 22.910 -7.652 1.00 0.50 H new ATOM 0 HA ARG B 2 9.139 22.302 -10.469 1.00 0.55 H new ATOM 0 HB2 ARG B 2 8.844 19.884 -10.202 1.00 0.62 H new ATOM 0 HB3 ARG B 2 10.444 20.350 -9.659 1.00 0.62 H new ATOM 0 HG2 ARG B 2 9.983 19.900 -7.430 1.00 0.59 H new ATOM 0 HG3 ARG B 2 8.271 20.237 -7.595 1.00 0.59 H new ATOM 0 HD2 ARG B 2 8.281 18.110 -9.165 1.00 0.72 H new ATOM 0 HD3 ARG B 2 9.789 17.739 -8.353 1.00 0.72 H new ATOM 0 HE ARG B 2 8.581 17.050 -6.509 1.00 0.73 H new ATOM 0 HH11 ARG B 2 6.627 19.367 -8.312 1.00 0.59 H new ATOM 0 HH12 ARG B 2 5.206 19.106 -7.294 1.00 0.59 H new ATOM 0 HH21 ARG B 2 6.751 16.737 -5.260 1.00 0.70 H new ATOM 0 HH22 ARG B 2 5.276 17.647 -5.601 1.00 0.70 H new ATOM 51 N LYS B 3 7.024 23.243 -8.840 1.00 0.45 N ATOM 52 CA LYS B 3 5.620 23.501 -8.494 1.00 0.40 C ATOM 53 C LYS B 3 5.227 22.770 -7.196 1.00 0.31 C ATOM 54 O LYS B 3 4.577 21.722 -7.222 1.00 0.31 O ATOM 55 CB LYS B 3 4.686 23.106 -9.651 1.00 0.45 C ATOM 56 CG LYS B 3 3.211 23.358 -9.368 1.00 0.44 C ATOM 57 CD LYS B 3 2.330 22.931 -10.532 1.00 0.55 C ATOM 58 CE LYS B 3 2.412 23.911 -11.693 1.00 0.69 C ATOM 59 NZ LYS B 3 1.774 25.221 -11.369 1.00 0.70 N ATOM 0 H LYS B 3 7.616 24.074 -8.826 1.00 0.45 H new ATOM 0 HA LYS B 3 5.509 24.572 -8.323 1.00 0.40 H new ATOM 0 HB2 LYS B 3 4.975 23.661 -10.543 1.00 0.45 H new ATOM 0 HB3 LYS B 3 4.827 22.048 -9.874 1.00 0.45 H new ATOM 0 HG2 LYS B 3 2.915 22.815 -8.470 1.00 0.44 H new ATOM 0 HG3 LYS B 3 3.056 24.418 -9.165 1.00 0.44 H new ATOM 0 HD2 LYS B 3 2.631 21.940 -10.871 1.00 0.55 H new ATOM 0 HD3 LYS B 3 1.296 22.852 -10.195 1.00 0.55 H new ATOM 0 HE2 LYS B 3 3.457 24.073 -11.957 1.00 0.69 H new ATOM 0 HE3 LYS B 3 1.926 23.478 -12.567 1.00 0.69 H new ATOM 0 HZ1 LYS B 3 1.194 25.533 -12.174 1.00 0.70 H new ATOM 0 HZ2 LYS B 3 1.171 25.115 -10.528 1.00 0.70 H new ATOM 0 HZ3 LYS B 3 2.512 25.929 -11.179 1.00 0.70 H new ATOM 73 N PRO B 4 5.631 23.323 -6.034 1.00 0.34 N ATOM 74 CA PRO B 4 5.333 22.743 -4.712 1.00 0.38 C ATOM 75 C PRO B 4 3.851 22.858 -4.345 1.00 0.37 C ATOM 76 O PRO B 4 3.477 23.641 -3.472 1.00 0.48 O ATOM 77 CB PRO B 4 6.193 23.571 -3.743 1.00 0.50 C ATOM 78 CG PRO B 4 7.123 24.361 -4.603 1.00 0.53 C ATOM 79 CD PRO B 4 6.412 24.558 -5.908 1.00 0.45 C ATOM 0 HA PRO B 4 5.552 21.676 -4.683 1.00 0.38 H new ATOM 0 HB2 PRO B 4 5.573 24.227 -3.132 1.00 0.50 H new ATOM 0 HB3 PRO B 4 6.745 22.925 -3.060 1.00 0.50 H new ATOM 0 HG2 PRO B 4 7.363 25.319 -4.141 1.00 0.53 H new ATOM 0 HG3 PRO B 4 8.065 23.832 -4.748 1.00 0.53 H new ATOM 0 HD2 PRO B 4 5.774 25.442 -5.893 1.00 0.45 H new ATOM 0 HD3 PRO B 4 7.110 24.683 -6.736 1.00 0.45 H new ATOM 87 N LEU B 5 3.019 22.088 -5.050 1.00 0.29 N ATOM 88 CA LEU B 5 1.565 22.090 -4.856 1.00 0.30 C ATOM 89 C LEU B 5 0.947 23.400 -5.347 1.00 0.33 C ATOM 90 O LEU B 5 -0.139 23.790 -4.924 1.00 0.41 O ATOM 91 CB LEU B 5 1.178 21.831 -3.388 1.00 0.42 C ATOM 92 CG LEU B 5 1.210 20.364 -2.934 1.00 0.51 C ATOM 93 CD1 LEU B 5 0.355 19.500 -3.849 1.00 0.55 C ATOM 94 CD2 LEU B 5 2.637 19.835 -2.878 1.00 0.55 C ATOM 0 H LEU B 5 3.335 21.443 -5.774 1.00 0.29 H new ATOM 0 HA LEU B 5 1.164 21.270 -5.452 1.00 0.30 H new ATOM 0 HB2 LEU B 5 1.850 22.404 -2.749 1.00 0.42 H new ATOM 0 HB3 LEU B 5 0.173 22.220 -3.223 1.00 0.42 H new ATOM 0 HG LEU B 5 0.795 20.317 -1.927 1.00 0.51 H new ATOM 0 HD11 LEU B 5 0.391 18.465 -3.510 1.00 0.55 H new ATOM 0 HD12 LEU B 5 -0.676 19.854 -3.825 1.00 0.55 H new ATOM 0 HD13 LEU B 5 0.736 19.562 -4.868 1.00 0.55 H new ATOM 0 HD21 LEU B 5 2.627 18.794 -2.553 1.00 0.55 H new ATOM 0 HD22 LEU B 5 3.089 19.902 -3.868 1.00 0.55 H new ATOM 0 HD23 LEU B 5 3.218 20.429 -2.173 1.00 0.55 H new ATOM 106 N PHE B 6 1.640 24.056 -6.275 1.00 0.34 N ATOM 107 CA PHE B 6 1.162 25.310 -6.866 1.00 0.44 C ATOM 108 C PHE B 6 0.155 25.026 -7.987 1.00 0.44 C ATOM 109 O PHE B 6 0.287 25.529 -9.105 1.00 0.53 O ATOM 110 CB PHE B 6 2.334 26.139 -7.409 1.00 0.53 C ATOM 111 CG PHE B 6 3.093 26.906 -6.359 1.00 0.60 C ATOM 112 CD1 PHE B 6 3.316 26.371 -5.100 1.00 0.62 C ATOM 113 CD2 PHE B 6 3.584 28.172 -6.637 1.00 0.81 C ATOM 114 CE1 PHE B 6 4.011 27.081 -4.141 1.00 0.72 C ATOM 115 CE2 PHE B 6 4.281 28.888 -5.681 1.00 0.92 C ATOM 116 CZ PHE B 6 4.495 28.341 -4.431 1.00 0.83 C ATOM 0 H PHE B 6 2.540 23.740 -6.637 1.00 0.34 H new ATOM 0 HA PHE B 6 0.665 25.884 -6.084 1.00 0.44 H new ATOM 0 HB2 PHE B 6 3.025 25.473 -7.926 1.00 0.53 H new ATOM 0 HB3 PHE B 6 1.953 26.841 -8.151 1.00 0.53 H new ATOM 0 HD1 PHE B 6 2.941 25.386 -4.866 1.00 0.62 H new ATOM 0 HD2 PHE B 6 3.420 28.605 -7.613 1.00 0.81 H new ATOM 0 HE1 PHE B 6 4.176 26.651 -3.164 1.00 0.72 H new ATOM 0 HE2 PHE B 6 4.658 29.874 -5.912 1.00 0.92 H new ATOM 0 HZ PHE B 6 5.039 28.897 -3.682 1.00 0.83 H new ATOM 126 N TYR B 7 -0.838 24.200 -7.665 1.00 0.38 N ATOM 127 CA TYR B 7 -1.885 23.800 -8.595 1.00 0.39 C ATOM 128 C TYR B 7 -2.872 22.878 -7.863 1.00 0.31 C ATOM 129 O TYR B 7 -3.319 23.197 -6.762 1.00 0.37 O ATOM 130 CB TYR B 7 -1.275 23.088 -9.808 1.00 0.41 C ATOM 131 CG TYR B 7 -2.197 23.017 -10.999 1.00 0.49 C ATOM 132 CD1 TYR B 7 -2.955 24.116 -11.377 1.00 0.60 C ATOM 133 CD2 TYR B 7 -2.304 21.854 -11.745 1.00 0.53 C ATOM 134 CE1 TYR B 7 -3.800 24.057 -12.469 1.00 0.69 C ATOM 135 CE2 TYR B 7 -3.146 21.784 -12.839 1.00 0.62 C ATOM 136 CZ TYR B 7 -3.892 22.889 -13.197 1.00 0.68 C ATOM 137 OH TYR B 7 -4.731 22.824 -14.286 1.00 0.78 O ATOM 0 H TYR B 7 -0.937 23.786 -6.738 1.00 0.38 H new ATOM 0 HA TYR B 7 -2.414 24.682 -8.956 1.00 0.39 H new ATOM 0 HB2 TYR B 7 -0.360 23.605 -10.099 1.00 0.41 H new ATOM 0 HB3 TYR B 7 -0.991 22.076 -9.519 1.00 0.41 H new ATOM 0 HD1 TYR B 7 -2.884 25.032 -10.809 1.00 0.60 H new ATOM 0 HD2 TYR B 7 -1.720 20.989 -11.467 1.00 0.53 H new ATOM 0 HE1 TYR B 7 -4.385 24.920 -12.751 1.00 0.69 H new ATOM 0 HE2 TYR B 7 -3.220 20.870 -13.410 1.00 0.62 H new ATOM 0 HH TYR B 7 -4.677 21.932 -14.688 1.00 0.78 H new ATOM 147 N THR B 8 -3.193 21.731 -8.453 1.00 0.27 N ATOM 148 CA THR B 8 -4.101 20.778 -7.822 1.00 0.24 C ATOM 149 C THR B 8 -3.356 19.906 -6.808 1.00 0.20 C ATOM 150 O THR B 8 -2.232 19.472 -7.055 1.00 0.24 O ATOM 151 CB THR B 8 -4.787 19.861 -8.858 1.00 0.31 C ATOM 152 OG1 THR B 8 -3.805 19.107 -9.581 1.00 0.35 O ATOM 153 CG2 THR B 8 -5.626 20.673 -9.832 1.00 0.41 C ATOM 0 H THR B 8 -2.840 21.439 -9.364 1.00 0.27 H new ATOM 0 HA THR B 8 -4.866 21.366 -7.315 1.00 0.24 H new ATOM 0 HB THR B 8 -5.443 19.177 -8.319 1.00 0.31 H new ATOM 0 HG1 THR B 8 -4.065 18.162 -9.597 1.00 0.35 H new ATOM 0 HG21 THR B 8 -6.098 20.004 -10.551 1.00 0.41 H new ATOM 0 HG22 THR B 8 -6.395 21.218 -9.284 1.00 0.41 H new ATOM 0 HG23 THR B 8 -4.987 21.381 -10.360 1.00 0.41 H new ATOM 161 N ILE B 9 -3.987 19.655 -5.665 1.00 0.23 N ATOM 162 CA ILE B 9 -3.377 18.830 -4.619 1.00 0.27 C ATOM 163 C ILE B 9 -3.280 17.364 -5.065 1.00 0.29 C ATOM 164 O ILE B 9 -2.298 16.678 -4.776 1.00 0.34 O ATOM 165 CB ILE B 9 -4.179 18.914 -3.301 1.00 0.36 C ATOM 166 CG1 ILE B 9 -4.426 20.378 -2.922 1.00 0.42 C ATOM 167 CG2 ILE B 9 -3.435 18.195 -2.182 1.00 0.48 C ATOM 168 CD1 ILE B 9 -5.294 20.554 -1.693 1.00 0.54 C ATOM 0 H ILE B 9 -4.916 20.008 -5.437 1.00 0.23 H new ATOM 0 HA ILE B 9 -2.373 19.218 -4.445 1.00 0.27 H new ATOM 0 HB ILE B 9 -5.142 18.425 -3.447 1.00 0.36 H new ATOM 0 HG12 ILE B 9 -3.466 20.866 -2.750 1.00 0.42 H new ATOM 0 HG13 ILE B 9 -4.896 20.887 -3.763 1.00 0.42 H new ATOM 0 HG21 ILE B 9 -4.012 18.262 -1.260 1.00 0.48 H new ATOM 0 HG22 ILE B 9 -3.300 17.147 -2.450 1.00 0.48 H new ATOM 0 HG23 ILE B 9 -2.460 18.661 -2.035 1.00 0.48 H new ATOM 0 HD11 ILE B 9 -5.423 21.617 -1.488 1.00 0.54 H new ATOM 0 HD12 ILE B 9 -6.268 20.097 -1.867 1.00 0.54 H new ATOM 0 HD13 ILE B 9 -4.816 20.075 -0.838 1.00 0.54 H new ATOM 180 N ASN B 10 -4.310 16.907 -5.786 1.00 0.28 N ATOM 181 CA ASN B 10 -4.381 15.536 -6.308 1.00 0.34 C ATOM 182 C ASN B 10 -4.403 14.488 -5.192 1.00 0.39 C ATOM 183 O ASN B 10 -3.650 13.517 -5.232 1.00 0.47 O ATOM 184 CB ASN B 10 -3.219 15.252 -7.264 1.00 0.40 C ATOM 185 CG ASN B 10 -3.131 16.265 -8.384 1.00 0.37 C ATOM 186 OD1 ASN B 10 -4.078 16.468 -9.137 1.00 0.41 O ATOM 187 ND2 ASN B 10 -1.990 16.914 -8.499 1.00 0.37 N ATOM 0 H ASN B 10 -5.120 17.478 -6.025 1.00 0.28 H new ATOM 0 HA ASN B 10 -5.322 15.461 -6.854 1.00 0.34 H new ATOM 0 HB2 ASN B 10 -2.284 15.252 -6.704 1.00 0.40 H new ATOM 0 HB3 ASN B 10 -3.337 14.255 -7.688 1.00 0.40 H new ATOM 0 HD21 ASN B 10 -1.872 17.612 -9.233 1.00 0.37 H new ATOM 0 HD22 ASN B 10 -1.225 16.718 -7.854 1.00 0.37 H new ATOM 194 N LEU B 11 -5.280 14.682 -4.208 1.00 0.38 N ATOM 195 CA LEU B 11 -5.413 13.745 -3.085 1.00 0.44 C ATOM 196 C LEU B 11 -5.857 12.353 -3.554 1.00 0.45 C ATOM 197 O LEU B 11 -5.629 11.354 -2.872 1.00 0.51 O ATOM 198 CB LEU B 11 -6.411 14.286 -2.058 1.00 0.49 C ATOM 199 CG LEU B 11 -5.954 15.533 -1.300 1.00 0.55 C ATOM 200 CD1 LEU B 11 -7.076 16.058 -0.418 1.00 0.65 C ATOM 201 CD2 LEU B 11 -4.721 15.223 -0.463 1.00 0.63 C ATOM 0 H LEU B 11 -5.912 15.481 -4.163 1.00 0.38 H new ATOM 0 HA LEU B 11 -4.430 13.648 -2.624 1.00 0.44 H new ATOM 0 HB2 LEU B 11 -7.346 14.514 -2.569 1.00 0.49 H new ATOM 0 HB3 LEU B 11 -6.626 13.499 -1.335 1.00 0.49 H new ATOM 0 HG LEU B 11 -5.695 16.304 -2.026 1.00 0.55 H new ATOM 0 HD11 LEU B 11 -6.735 16.946 0.115 1.00 0.65 H new ATOM 0 HD12 LEU B 11 -7.936 16.314 -1.037 1.00 0.65 H new ATOM 0 HD13 LEU B 11 -7.363 15.291 0.301 1.00 0.65 H new ATOM 0 HD21 LEU B 11 -4.408 16.121 0.070 1.00 0.63 H new ATOM 0 HD22 LEU B 11 -4.957 14.438 0.255 1.00 0.63 H new ATOM 0 HD23 LEU B 11 -3.914 14.888 -1.114 1.00 0.63 H new ATOM 213 N ILE B 12 -6.499 12.304 -4.718 1.00 0.41 N ATOM 214 CA ILE B 12 -6.987 11.073 -5.293 1.00 0.44 C ATOM 215 C ILE B 12 -5.859 10.066 -5.572 1.00 0.44 C ATOM 216 O ILE B 12 -6.010 8.875 -5.304 1.00 0.44 O ATOM 217 CB ILE B 12 -7.729 11.394 -6.600 1.00 0.48 C ATOM 218 CG1 ILE B 12 -8.872 12.386 -6.345 1.00 0.51 C ATOM 219 CG2 ILE B 12 -8.255 10.133 -7.231 1.00 0.55 C ATOM 220 CD1 ILE B 12 -9.915 11.883 -5.367 1.00 0.57 C ATOM 0 H ILE B 12 -6.692 13.129 -5.286 1.00 0.41 H new ATOM 0 HA ILE B 12 -7.659 10.609 -4.570 1.00 0.44 H new ATOM 0 HB ILE B 12 -7.023 11.856 -7.290 1.00 0.48 H new ATOM 0 HG12 ILE B 12 -8.453 13.318 -5.967 1.00 0.51 H new ATOM 0 HG13 ILE B 12 -9.358 12.617 -7.293 1.00 0.51 H new ATOM 0 HG21 ILE B 12 -8.778 10.379 -8.155 1.00 0.55 H new ATOM 0 HG22 ILE B 12 -7.424 9.462 -7.451 1.00 0.55 H new ATOM 0 HG23 ILE B 12 -8.945 9.643 -6.544 1.00 0.55 H new ATOM 0 HD11 ILE B 12 -10.689 12.640 -5.239 1.00 0.57 H new ATOM 0 HD12 ILE B 12 -10.363 10.967 -5.752 1.00 0.57 H new ATOM 0 HD13 ILE B 12 -9.444 11.680 -4.405 1.00 0.57 H new ATOM 232 N ILE B 13 -4.734 10.546 -6.108 1.00 0.47 N ATOM 233 CA ILE B 13 -3.595 9.673 -6.424 1.00 0.50 C ATOM 234 C ILE B 13 -3.115 8.871 -5.195 1.00 0.48 C ATOM 235 O ILE B 13 -3.200 7.638 -5.194 1.00 0.46 O ATOM 236 CB ILE B 13 -2.419 10.476 -7.029 1.00 0.57 C ATOM 237 CG1 ILE B 13 -2.866 11.183 -8.313 1.00 0.59 C ATOM 238 CG2 ILE B 13 -1.232 9.562 -7.303 1.00 0.65 C ATOM 239 CD1 ILE B 13 -1.796 12.059 -8.932 1.00 0.64 C ATOM 0 H ILE B 13 -4.585 11.530 -6.332 1.00 0.47 H new ATOM 0 HA ILE B 13 -3.950 8.960 -7.168 1.00 0.50 H new ATOM 0 HB ILE B 13 -2.106 11.232 -6.309 1.00 0.57 H new ATOM 0 HG12 ILE B 13 -3.175 10.433 -9.041 1.00 0.59 H new ATOM 0 HG13 ILE B 13 -3.742 11.794 -8.094 1.00 0.59 H new ATOM 0 HG21 ILE B 13 -0.415 10.145 -7.728 1.00 0.65 H new ATOM 0 HG22 ILE B 13 -0.904 9.103 -6.371 1.00 0.65 H new ATOM 0 HG23 ILE B 13 -1.527 8.783 -8.007 1.00 0.65 H new ATOM 0 HD11 ILE B 13 -2.186 12.526 -9.836 1.00 0.64 H new ATOM 0 HD12 ILE B 13 -1.503 12.832 -8.222 1.00 0.64 H new ATOM 0 HD13 ILE B 13 -0.928 11.450 -9.184 1.00 0.64 H new ATOM 251 N PRO B 14 -2.622 9.538 -4.120 1.00 0.49 N ATOM 252 CA PRO B 14 -2.168 8.840 -2.912 1.00 0.50 C ATOM 253 C PRO B 14 -3.258 7.937 -2.331 1.00 0.43 C ATOM 254 O PRO B 14 -2.982 6.817 -1.903 1.00 0.43 O ATOM 255 CB PRO B 14 -1.824 9.969 -1.929 1.00 0.55 C ATOM 256 CG PRO B 14 -2.447 11.197 -2.499 1.00 0.56 C ATOM 257 CD PRO B 14 -2.475 10.995 -3.985 1.00 0.53 C ATOM 0 HA PRO B 14 -1.323 8.183 -3.120 1.00 0.50 H new ATOM 0 HB2 PRO B 14 -2.215 9.756 -0.934 1.00 0.55 H new ATOM 0 HB3 PRO B 14 -0.745 10.087 -1.829 1.00 0.55 H new ATOM 0 HG2 PRO B 14 -3.453 11.342 -2.106 1.00 0.56 H new ATOM 0 HG3 PRO B 14 -1.871 12.084 -2.237 1.00 0.56 H new ATOM 0 HD2 PRO B 14 -3.304 11.529 -4.449 1.00 0.53 H new ATOM 0 HD3 PRO B 14 -1.561 11.354 -4.458 1.00 0.53 H new ATOM 265 N CYS B 15 -4.503 8.423 -2.347 1.00 0.41 N ATOM 266 CA CYS B 15 -5.637 7.647 -1.841 1.00 0.37 C ATOM 267 C CYS B 15 -5.788 6.333 -2.611 1.00 0.33 C ATOM 268 O CYS B 15 -5.937 5.268 -2.010 1.00 0.33 O ATOM 269 CB CYS B 15 -6.932 8.456 -1.942 1.00 0.39 C ATOM 270 SG CYS B 15 -8.401 7.577 -1.353 1.00 0.44 S ATOM 0 H CYS B 15 -4.750 9.346 -2.703 1.00 0.41 H new ATOM 0 HA CYS B 15 -5.442 7.418 -0.793 1.00 0.37 H new ATOM 0 HB2 CYS B 15 -6.818 9.376 -1.369 1.00 0.39 H new ATOM 0 HB3 CYS B 15 -7.087 8.745 -2.982 1.00 0.39 H new ATOM 0 HG CYS B 15 -9.444 8.343 -1.477 1.00 0.44 H new ATOM 276 N VAL B 16 -5.731 6.410 -3.941 1.00 0.34 N ATOM 277 CA VAL B 16 -5.842 5.244 -4.787 1.00 0.35 C ATOM 278 C VAL B 16 -4.672 4.281 -4.557 1.00 0.35 C ATOM 279 O VAL B 16 -4.877 3.080 -4.379 1.00 0.33 O ATOM 280 CB VAL B 16 -5.900 5.681 -6.263 1.00 0.43 C ATOM 281 CG1 VAL B 16 -5.605 4.522 -7.179 1.00 0.50 C ATOM 282 CG2 VAL B 16 -7.261 6.278 -6.587 1.00 0.49 C ATOM 0 H VAL B 16 -5.607 7.284 -4.451 1.00 0.34 H new ATOM 0 HA VAL B 16 -6.760 4.715 -4.532 1.00 0.35 H new ATOM 0 HB VAL B 16 -5.137 6.443 -6.421 1.00 0.43 H new ATOM 0 HG11 VAL B 16 -5.652 4.856 -8.215 1.00 0.50 H new ATOM 0 HG12 VAL B 16 -4.608 4.136 -6.967 1.00 0.50 H new ATOM 0 HG13 VAL B 16 -6.341 3.734 -7.018 1.00 0.50 H new ATOM 0 HG21 VAL B 16 -7.285 6.582 -7.634 1.00 0.49 H new ATOM 0 HG22 VAL B 16 -8.037 5.534 -6.407 1.00 0.49 H new ATOM 0 HG23 VAL B 16 -7.437 7.147 -5.953 1.00 0.49 H new ATOM 292 N LEU B 17 -3.448 4.815 -4.542 1.00 0.40 N ATOM 293 CA LEU B 17 -2.258 3.994 -4.313 1.00 0.43 C ATOM 294 C LEU B 17 -2.325 3.287 -2.956 1.00 0.39 C ATOM 295 O LEU B 17 -2.116 2.077 -2.873 1.00 0.38 O ATOM 296 CB LEU B 17 -0.984 4.843 -4.403 1.00 0.51 C ATOM 297 CG LEU B 17 -0.370 4.963 -5.804 1.00 0.60 C ATOM 298 CD1 LEU B 17 -0.015 3.588 -6.346 1.00 0.64 C ATOM 299 CD2 LEU B 17 -1.315 5.683 -6.756 1.00 0.59 C ATOM 0 H LEU B 17 -3.256 5.807 -4.685 1.00 0.40 H new ATOM 0 HA LEU B 17 -2.228 3.234 -5.094 1.00 0.43 H new ATOM 0 HB2 LEU B 17 -1.209 5.845 -4.036 1.00 0.51 H new ATOM 0 HB3 LEU B 17 -0.237 4.418 -3.733 1.00 0.51 H new ATOM 0 HG LEU B 17 0.542 5.554 -5.724 1.00 0.60 H new ATOM 0 HD11 LEU B 17 0.419 3.690 -7.340 1.00 0.64 H new ATOM 0 HD12 LEU B 17 0.706 3.110 -5.682 1.00 0.64 H new ATOM 0 HD13 LEU B 17 -0.915 2.976 -6.404 1.00 0.64 H new ATOM 0 HD21 LEU B 17 -0.854 5.754 -7.741 1.00 0.59 H new ATOM 0 HD22 LEU B 17 -2.249 5.127 -6.831 1.00 0.59 H new ATOM 0 HD23 LEU B 17 -1.519 6.685 -6.378 1.00 0.59 H new ATOM 311 N ILE B 18 -2.642 4.038 -1.901 1.00 0.38 N ATOM 312 CA ILE B 18 -2.757 3.461 -0.562 1.00 0.39 C ATOM 313 C ILE B 18 -3.858 2.398 -0.522 1.00 0.32 C ATOM 314 O ILE B 18 -3.656 1.307 0.013 1.00 0.34 O ATOM 315 CB ILE B 18 -3.032 4.545 0.500 1.00 0.44 C ATOM 316 CG1 ILE B 18 -1.812 5.458 0.627 1.00 0.53 C ATOM 317 CG2 ILE B 18 -3.373 3.913 1.846 1.00 0.49 C ATOM 318 CD1 ILE B 18 -1.986 6.567 1.636 1.00 0.62 C ATOM 0 H ILE B 18 -2.823 5.041 -1.947 1.00 0.38 H new ATOM 0 HA ILE B 18 -1.802 2.991 -0.328 1.00 0.39 H new ATOM 0 HB ILE B 18 -3.890 5.138 0.184 1.00 0.44 H new ATOM 0 HG12 ILE B 18 -0.947 4.857 0.907 1.00 0.53 H new ATOM 0 HG13 ILE B 18 -1.594 5.896 -0.347 1.00 0.53 H new ATOM 0 HG21 ILE B 18 -3.563 4.697 2.579 1.00 0.49 H new ATOM 0 HG22 ILE B 18 -4.262 3.291 1.741 1.00 0.49 H new ATOM 0 HG23 ILE B 18 -2.538 3.298 2.181 1.00 0.49 H new ATOM 0 HD11 ILE B 18 -1.080 7.173 1.671 1.00 0.62 H new ATOM 0 HD12 ILE B 18 -2.830 7.193 1.347 1.00 0.62 H new ATOM 0 HD13 ILE B 18 -2.173 6.137 2.620 1.00 0.62 H new ATOM 330 N THR B 19 -5.013 2.713 -1.112 1.00 0.28 N ATOM 331 CA THR B 19 -6.134 1.769 -1.159 1.00 0.25 C ATOM 332 C THR B 19 -5.745 0.501 -1.923 1.00 0.22 C ATOM 333 O THR B 19 -5.994 -0.615 -1.461 1.00 0.22 O ATOM 334 CB THR B 19 -7.380 2.393 -1.826 1.00 0.28 C ATOM 335 OG1 THR B 19 -7.723 3.623 -1.177 1.00 0.34 O ATOM 336 CG2 THR B 19 -8.569 1.445 -1.763 1.00 0.33 C ATOM 0 H THR B 19 -5.197 3.610 -1.562 1.00 0.28 H new ATOM 0 HA THR B 19 -6.378 1.517 -0.127 1.00 0.25 H new ATOM 0 HB THR B 19 -7.138 2.583 -2.872 1.00 0.28 H new ATOM 0 HG1 THR B 19 -7.366 4.376 -1.693 1.00 0.34 H new ATOM 0 HG21 THR B 19 -9.431 1.911 -2.240 1.00 0.33 H new ATOM 0 HG22 THR B 19 -8.324 0.519 -2.282 1.00 0.33 H new ATOM 0 HG23 THR B 19 -8.805 1.226 -0.722 1.00 0.33 H new ATOM 344 N SER B 20 -5.117 0.684 -3.087 1.00 0.24 N ATOM 345 CA SER B 20 -4.675 -0.442 -3.917 1.00 0.26 C ATOM 346 C SER B 20 -3.687 -1.326 -3.157 1.00 0.25 C ATOM 347 O SER B 20 -3.867 -2.542 -3.078 1.00 0.25 O ATOM 348 CB SER B 20 -4.026 0.067 -5.208 1.00 0.34 C ATOM 349 OG SER B 20 -3.587 -1.010 -6.021 1.00 0.45 O ATOM 0 H SER B 20 -4.902 1.602 -3.477 1.00 0.24 H new ATOM 0 HA SER B 20 -5.553 -1.037 -4.169 1.00 0.26 H new ATOM 0 HB2 SER B 20 -4.740 0.676 -5.762 1.00 0.34 H new ATOM 0 HB3 SER B 20 -3.180 0.710 -4.964 1.00 0.34 H new ATOM 0 HG SER B 20 -3.178 -0.657 -6.839 1.00 0.45 H new ATOM 355 N LEU B 21 -2.654 -0.710 -2.579 1.00 0.28 N ATOM 356 CA LEU B 21 -1.654 -1.450 -1.808 1.00 0.31 C ATOM 357 C LEU B 21 -2.297 -2.163 -0.616 1.00 0.27 C ATOM 358 O LEU B 21 -2.012 -3.339 -0.356 1.00 0.26 O ATOM 359 CB LEU B 21 -0.542 -0.512 -1.329 1.00 0.38 C ATOM 360 CG LEU B 21 0.642 -0.342 -2.290 1.00 0.46 C ATOM 361 CD1 LEU B 21 0.176 0.096 -3.672 1.00 0.47 C ATOM 362 CD2 LEU B 21 1.635 0.660 -1.725 1.00 0.55 C ATOM 0 H LEU B 21 -2.489 0.295 -2.630 1.00 0.28 H new ATOM 0 HA LEU B 21 -1.217 -2.205 -2.462 1.00 0.31 H new ATOM 0 HB2 LEU B 21 -0.976 0.470 -1.139 1.00 0.38 H new ATOM 0 HB3 LEU B 21 -0.163 -0.883 -0.377 1.00 0.38 H new ATOM 0 HG LEU B 21 1.133 -1.310 -2.395 1.00 0.46 H new ATOM 0 HD11 LEU B 21 1.039 0.207 -4.329 1.00 0.47 H new ATOM 0 HD12 LEU B 21 -0.499 -0.655 -4.083 1.00 0.47 H new ATOM 0 HD13 LEU B 21 -0.346 1.050 -3.595 1.00 0.47 H new ATOM 0 HD21 LEU B 21 2.471 0.773 -2.415 1.00 0.55 H new ATOM 0 HD22 LEU B 21 1.143 1.623 -1.591 1.00 0.55 H new ATOM 0 HD23 LEU B 21 2.004 0.304 -0.763 1.00 0.55 H new ATOM 374 N ALA B 22 -3.179 -1.457 0.098 1.00 0.27 N ATOM 375 CA ALA B 22 -3.865 -2.045 1.243 1.00 0.28 C ATOM 376 C ALA B 22 -4.641 -3.281 0.824 1.00 0.24 C ATOM 377 O ALA B 22 -4.363 -4.360 1.305 1.00 0.25 O ATOM 378 CB ALA B 22 -4.790 -1.046 1.919 1.00 0.33 C ATOM 0 H ALA B 22 -3.430 -0.488 -0.097 1.00 0.27 H new ATOM 0 HA ALA B 22 -3.103 -2.334 1.966 1.00 0.28 H new ATOM 0 HB1 ALA B 22 -5.282 -1.522 2.767 1.00 0.33 H new ATOM 0 HB2 ALA B 22 -4.210 -0.192 2.269 1.00 0.33 H new ATOM 0 HB3 ALA B 22 -5.542 -0.707 1.207 1.00 0.33 H new ATOM 384 N ILE B 23 -5.586 -3.125 -0.102 1.00 0.22 N ATOM 385 CA ILE B 23 -6.372 -4.266 -0.595 1.00 0.23 C ATOM 386 C ILE B 23 -5.454 -5.382 -1.108 1.00 0.22 C ATOM 387 O ILE B 23 -5.710 -6.558 -0.863 1.00 0.25 O ATOM 388 CB ILE B 23 -7.350 -3.834 -1.714 1.00 0.25 C ATOM 389 CG1 ILE B 23 -8.357 -2.815 -1.172 1.00 0.30 C ATOM 390 CG2 ILE B 23 -8.076 -5.041 -2.298 1.00 0.31 C ATOM 391 CD1 ILE B 23 -9.318 -2.290 -2.218 1.00 0.35 C ATOM 0 H ILE B 23 -5.828 -2.229 -0.526 1.00 0.22 H new ATOM 0 HA ILE B 23 -6.954 -4.646 0.244 1.00 0.23 H new ATOM 0 HB ILE B 23 -6.773 -3.368 -2.512 1.00 0.25 H new ATOM 0 HG12 ILE B 23 -8.928 -3.276 -0.366 1.00 0.30 H new ATOM 0 HG13 ILE B 23 -7.813 -1.976 -0.738 1.00 0.30 H new ATOM 0 HG21 ILE B 23 -8.757 -4.711 -3.082 1.00 0.31 H new ATOM 0 HG22 ILE B 23 -7.348 -5.735 -2.718 1.00 0.31 H new ATOM 0 HG23 ILE B 23 -8.642 -5.540 -1.512 1.00 0.31 H new ATOM 0 HD11 ILE B 23 -10.000 -1.574 -1.759 1.00 0.35 H new ATOM 0 HD12 ILE B 23 -8.757 -1.799 -3.013 1.00 0.35 H new ATOM 0 HD13 ILE B 23 -9.890 -3.119 -2.636 1.00 0.35 H new ATOM 403 N LEU B 24 -4.367 -5.011 -1.786 1.00 0.21 N ATOM 404 CA LEU B 24 -3.409 -5.999 -2.288 1.00 0.24 C ATOM 405 C LEU B 24 -2.863 -6.858 -1.136 1.00 0.22 C ATOM 406 O LEU B 24 -2.800 -8.079 -1.239 1.00 0.26 O ATOM 407 CB LEU B 24 -2.255 -5.301 -3.013 1.00 0.28 C ATOM 408 CG LEU B 24 -1.213 -6.232 -3.639 1.00 0.37 C ATOM 409 CD1 LEU B 24 -1.838 -7.073 -4.742 1.00 0.47 C ATOM 410 CD2 LEU B 24 -0.040 -5.429 -4.178 1.00 0.46 C ATOM 0 H LEU B 24 -4.128 -4.042 -1.999 1.00 0.21 H new ATOM 0 HA LEU B 24 -3.927 -6.650 -2.992 1.00 0.24 H new ATOM 0 HB2 LEU B 24 -2.671 -4.669 -3.798 1.00 0.28 H new ATOM 0 HB3 LEU B 24 -1.751 -4.642 -2.307 1.00 0.28 H new ATOM 0 HG LEU B 24 -0.844 -6.905 -2.865 1.00 0.37 H new ATOM 0 HD11 LEU B 24 -1.081 -7.728 -5.174 1.00 0.47 H new ATOM 0 HD12 LEU B 24 -2.645 -7.676 -4.326 1.00 0.47 H new ATOM 0 HD13 LEU B 24 -2.236 -6.418 -5.517 1.00 0.47 H new ATOM 0 HD21 LEU B 24 0.692 -6.105 -4.620 1.00 0.46 H new ATOM 0 HD22 LEU B 24 -0.395 -4.732 -4.937 1.00 0.46 H new ATOM 0 HD23 LEU B 24 0.425 -4.873 -3.364 1.00 0.46 H new ATOM 422 N VAL B 25 -2.486 -6.207 -0.036 1.00 0.21 N ATOM 423 CA VAL B 25 -1.962 -6.909 1.145 1.00 0.23 C ATOM 424 C VAL B 25 -3.092 -7.493 2.014 1.00 0.24 C ATOM 425 O VAL B 25 -3.010 -8.615 2.510 1.00 0.27 O ATOM 426 CB VAL B 25 -1.117 -5.944 2.008 1.00 0.28 C ATOM 427 CG1 VAL B 25 -0.685 -6.596 3.314 1.00 0.35 C ATOM 428 CG2 VAL B 25 0.091 -5.454 1.228 1.00 0.34 C ATOM 0 H VAL B 25 -2.532 -5.193 0.066 1.00 0.21 H new ATOM 0 HA VAL B 25 -1.344 -7.730 0.782 1.00 0.23 H new ATOM 0 HB VAL B 25 -1.742 -5.087 2.259 1.00 0.28 H new ATOM 0 HG11 VAL B 25 -0.093 -5.889 3.895 1.00 0.35 H new ATOM 0 HG12 VAL B 25 -1.567 -6.886 3.885 1.00 0.35 H new ATOM 0 HG13 VAL B 25 -0.085 -7.480 3.098 1.00 0.35 H new ATOM 0 HG21 VAL B 25 0.675 -4.776 1.850 1.00 0.34 H new ATOM 0 HG22 VAL B 25 0.708 -6.305 0.941 1.00 0.34 H new ATOM 0 HG23 VAL B 25 -0.242 -4.929 0.333 1.00 0.34 H new ATOM 438 N PHE B 26 -4.121 -6.687 2.208 1.00 0.25 N ATOM 439 CA PHE B 26 -5.287 -7.021 3.028 1.00 0.30 C ATOM 440 C PHE B 26 -6.114 -8.185 2.471 1.00 0.32 C ATOM 441 O PHE B 26 -6.512 -9.082 3.212 1.00 0.38 O ATOM 442 CB PHE B 26 -6.171 -5.771 3.146 1.00 0.33 C ATOM 443 CG PHE B 26 -5.664 -4.751 4.135 1.00 0.37 C ATOM 444 CD1 PHE B 26 -4.304 -4.608 4.377 1.00 0.40 C ATOM 445 CD2 PHE B 26 -6.546 -3.931 4.821 1.00 0.51 C ATOM 446 CE1 PHE B 26 -3.836 -3.675 5.279 1.00 0.46 C ATOM 447 CE2 PHE B 26 -6.082 -2.995 5.725 1.00 0.59 C ATOM 448 CZ PHE B 26 -4.726 -2.867 5.956 1.00 0.53 C ATOM 0 H PHE B 26 -4.176 -5.757 1.792 1.00 0.25 H new ATOM 0 HA PHE B 26 -4.920 -7.346 4.002 1.00 0.30 H new ATOM 0 HB2 PHE B 26 -6.252 -5.302 2.165 1.00 0.33 H new ATOM 0 HB3 PHE B 26 -7.176 -6.076 3.437 1.00 0.33 H new ATOM 0 HD1 PHE B 26 -3.602 -5.237 3.851 1.00 0.40 H new ATOM 0 HD2 PHE B 26 -7.608 -4.025 4.647 1.00 0.51 H new ATOM 0 HE1 PHE B 26 -2.775 -3.577 5.455 1.00 0.46 H new ATOM 0 HE2 PHE B 26 -6.781 -2.362 6.252 1.00 0.59 H new ATOM 0 HZ PHE B 26 -4.364 -2.137 6.664 1.00 0.53 H new ATOM 458 N TYR B 27 -6.397 -8.150 1.176 1.00 0.30 N ATOM 459 CA TYR B 27 -7.205 -9.188 0.538 1.00 0.35 C ATOM 460 C TYR B 27 -6.364 -10.384 0.079 1.00 0.35 C ATOM 461 O TYR B 27 -6.683 -11.530 0.391 1.00 0.41 O ATOM 462 CB TYR B 27 -7.973 -8.592 -0.646 1.00 0.38 C ATOM 463 CG TYR B 27 -9.195 -7.784 -0.256 1.00 0.42 C ATOM 464 CD1 TYR B 27 -9.139 -6.825 0.750 1.00 0.42 C ATOM 465 CD2 TYR B 27 -10.408 -7.979 -0.903 1.00 0.50 C ATOM 466 CE1 TYR B 27 -10.254 -6.089 1.100 1.00 0.47 C ATOM 467 CE2 TYR B 27 -11.529 -7.247 -0.560 1.00 0.54 C ATOM 468 CZ TYR B 27 -11.447 -6.304 0.442 1.00 0.51 C ATOM 469 OH TYR B 27 -12.562 -5.574 0.787 1.00 0.57 O ATOM 0 H TYR B 27 -6.080 -7.415 0.544 1.00 0.30 H new ATOM 0 HA TYR B 27 -7.908 -9.561 1.283 1.00 0.35 H new ATOM 0 HB2 TYR B 27 -7.298 -7.955 -1.218 1.00 0.38 H new ATOM 0 HB3 TYR B 27 -8.283 -9.401 -1.307 1.00 0.38 H new ATOM 0 HD1 TYR B 27 -8.206 -6.653 1.267 1.00 0.42 H new ATOM 0 HD2 TYR B 27 -10.477 -8.716 -1.689 1.00 0.50 H new ATOM 0 HE1 TYR B 27 -10.192 -5.349 1.884 1.00 0.47 H new ATOM 0 HE2 TYR B 27 -12.464 -7.413 -1.074 1.00 0.54 H new ATOM 0 HH TYR B 27 -13.318 -5.847 0.227 1.00 0.57 H new ATOM 479 N LEU B 28 -5.292 -10.119 -0.664 1.00 0.31 N ATOM 480 CA LEU B 28 -4.424 -11.190 -1.156 1.00 0.33 C ATOM 481 C LEU B 28 -3.406 -11.616 -0.094 1.00 0.29 C ATOM 482 O LEU B 28 -2.795 -10.775 0.567 1.00 0.24 O ATOM 483 CB LEU B 28 -3.691 -10.765 -2.437 1.00 0.35 C ATOM 484 CG LEU B 28 -4.565 -10.603 -3.689 1.00 0.44 C ATOM 485 CD1 LEU B 28 -5.377 -9.317 -3.633 1.00 0.49 C ATOM 486 CD2 LEU B 28 -3.702 -10.633 -4.941 1.00 0.49 C ATOM 0 H LEU B 28 -5.004 -9.180 -0.938 1.00 0.31 H new ATOM 0 HA LEU B 28 -5.064 -12.042 -1.384 1.00 0.33 H new ATOM 0 HB2 LEU B 28 -3.185 -9.818 -2.246 1.00 0.35 H new ATOM 0 HB3 LEU B 28 -2.917 -11.502 -2.651 1.00 0.35 H new ATOM 0 HG LEU B 28 -5.265 -11.438 -3.723 1.00 0.44 H new ATOM 0 HD11 LEU B 28 -5.985 -9.231 -4.533 1.00 0.49 H new ATOM 0 HD12 LEU B 28 -6.026 -9.334 -2.757 1.00 0.49 H new ATOM 0 HD13 LEU B 28 -4.702 -8.463 -3.568 1.00 0.49 H new ATOM 0 HD21 LEU B 28 -4.334 -10.517 -5.821 1.00 0.49 H new ATOM 0 HD22 LEU B 28 -2.979 -9.818 -4.904 1.00 0.49 H new ATOM 0 HD23 LEU B 28 -3.174 -11.585 -4.996 1.00 0.49 H new ATOM 498 N PRO B 29 -3.206 -12.937 0.080 1.00 0.34 N ATOM 499 CA PRO B 29 -2.255 -13.484 1.067 1.00 0.33 C ATOM 500 C PRO B 29 -0.784 -13.251 0.691 1.00 0.29 C ATOM 501 O PRO B 29 0.011 -14.192 0.652 1.00 0.33 O ATOM 502 CB PRO B 29 -2.577 -14.981 1.067 1.00 0.44 C ATOM 503 CG PRO B 29 -3.141 -15.247 -0.285 1.00 0.49 C ATOM 504 CD PRO B 29 -3.894 -14.004 -0.671 1.00 0.45 C ATOM 0 HA PRO B 29 -2.364 -13.000 2.038 1.00 0.33 H new ATOM 0 HB2 PRO B 29 -1.683 -15.578 1.248 1.00 0.44 H new ATOM 0 HB3 PRO B 29 -3.292 -15.232 1.851 1.00 0.44 H new ATOM 0 HG2 PRO B 29 -2.349 -15.462 -1.003 1.00 0.49 H new ATOM 0 HG3 PRO B 29 -3.801 -16.114 -0.269 1.00 0.49 H new ATOM 0 HD2 PRO B 29 -3.854 -13.828 -1.746 1.00 0.45 H new ATOM 0 HD3 PRO B 29 -4.947 -14.072 -0.398 1.00 0.45 H new ATOM 512 N SER B 30 -0.437 -11.990 0.418 1.00 0.26 N ATOM 513 CA SER B 30 0.929 -11.593 0.041 1.00 0.28 C ATOM 514 C SER B 30 1.436 -12.357 -1.194 1.00 0.36 C ATOM 515 O SER B 30 0.806 -12.337 -2.251 1.00 0.45 O ATOM 516 CB SER B 30 1.910 -11.748 1.225 1.00 0.29 C ATOM 517 OG SER B 30 2.116 -13.108 1.580 1.00 0.30 O ATOM 0 H SER B 30 -1.095 -11.211 0.451 1.00 0.26 H new ATOM 0 HA SER B 30 0.885 -10.537 -0.226 1.00 0.28 H new ATOM 0 HB2 SER B 30 2.866 -11.294 0.964 1.00 0.29 H new ATOM 0 HB3 SER B 30 1.524 -11.204 2.087 1.00 0.29 H new ATOM 0 HG SER B 30 1.588 -13.684 0.989 1.00 0.30 H new ATOM 523 N ASP B 31 2.580 -13.016 -1.056 1.00 0.41 N ATOM 524 CA ASP B 31 3.184 -13.772 -2.152 1.00 0.51 C ATOM 525 C ASP B 31 3.824 -15.073 -1.651 1.00 0.51 C ATOM 526 O ASP B 31 3.602 -16.146 -2.211 1.00 0.60 O ATOM 527 CB ASP B 31 4.237 -12.905 -2.851 1.00 0.59 C ATOM 528 CG ASP B 31 4.984 -12.004 -1.880 1.00 0.56 C ATOM 529 OD1 ASP B 31 5.523 -12.521 -0.872 1.00 0.55 O ATOM 530 OD2 ASP B 31 5.026 -10.781 -2.121 1.00 0.64 O ATOM 0 H ASP B 31 3.114 -13.043 -0.188 1.00 0.41 H new ATOM 0 HA ASP B 31 2.397 -14.039 -2.858 1.00 0.51 H new ATOM 0 HB2 ASP B 31 4.950 -13.549 -3.367 1.00 0.59 H new ATOM 0 HB3 ASP B 31 3.753 -12.292 -3.611 1.00 0.59 H new ATOM 535 N CYS B 32 4.631 -14.953 -0.603 1.00 0.46 N ATOM 536 CA CYS B 32 5.333 -16.091 -0.009 1.00 0.50 C ATOM 537 C CYS B 32 4.361 -17.119 0.580 1.00 0.50 C ATOM 538 O CYS B 32 4.574 -18.324 0.461 1.00 0.60 O ATOM 539 CB CYS B 32 6.282 -15.594 1.082 1.00 0.51 C ATOM 540 SG CYS B 32 7.349 -14.228 0.563 1.00 0.58 S ATOM 0 H CYS B 32 4.819 -14.064 -0.139 1.00 0.46 H new ATOM 0 HA CYS B 32 5.897 -16.585 -0.800 1.00 0.50 H new ATOM 0 HB2 CYS B 32 5.694 -15.276 1.943 1.00 0.51 H new ATOM 0 HB3 CYS B 32 6.907 -16.424 1.412 1.00 0.51 H new ATOM 0 HG CYS B 32 6.733 -13.511 -0.330 1.00 0.58 H new ATOM 546 N GLY B 33 3.298 -16.635 1.213 1.00 0.44 N ATOM 547 CA GLY B 33 2.316 -17.530 1.804 1.00 0.50 C ATOM 548 C GLY B 33 1.197 -16.786 2.512 1.00 0.45 C ATOM 549 O GLY B 33 0.024 -16.986 2.207 1.00 0.50 O ATOM 0 H GLY B 33 3.098 -15.642 1.328 1.00 0.44 H new ATOM 0 HA2 GLY B 33 1.890 -18.162 1.024 1.00 0.50 H new ATOM 0 HA3 GLY B 33 2.813 -18.191 2.514 1.00 0.50 H new ATOM 553 N GLU B 34 1.568 -15.917 3.450 1.00 0.40 N ATOM 554 CA GLU B 34 0.596 -15.123 4.203 1.00 0.39 C ATOM 555 C GLU B 34 1.266 -13.950 4.917 1.00 0.38 C ATOM 556 O GLU B 34 2.471 -13.962 5.172 1.00 0.46 O ATOM 557 CB GLU B 34 -0.159 -15.977 5.229 1.00 0.48 C ATOM 558 CG GLU B 34 -1.603 -16.288 4.842 1.00 0.52 C ATOM 559 CD GLU B 34 -2.473 -15.046 4.673 1.00 0.49 C ATOM 560 OE1 GLU B 34 -1.936 -13.914 4.699 1.00 0.42 O ATOM 561 OE2 GLU B 34 -3.699 -15.200 4.507 1.00 0.59 O ATOM 0 H GLU B 34 2.539 -15.743 3.709 1.00 0.40 H new ATOM 0 HA GLU B 34 -0.118 -14.735 3.476 1.00 0.39 H new ATOM 0 HB2 GLU B 34 0.378 -16.915 5.370 1.00 0.48 H new ATOM 0 HB3 GLU B 34 -0.155 -15.460 6.189 1.00 0.48 H new ATOM 0 HG2 GLU B 34 -1.607 -16.853 3.910 1.00 0.52 H new ATOM 0 HG3 GLU B 34 -2.044 -16.929 5.605 1.00 0.52 H new ATOM 568 N LYS B 35 0.461 -12.943 5.231 1.00 0.41 N ATOM 569 CA LYS B 35 0.937 -11.741 5.918 1.00 0.47 C ATOM 570 C LYS B 35 0.273 -11.570 7.293 1.00 0.53 C ATOM 571 O LYS B 35 0.935 -11.039 8.210 1.00 0.63 O ATOM 572 CB LYS B 35 0.688 -10.508 5.033 1.00 0.45 C ATOM 573 CG LYS B 35 -0.700 -10.469 4.401 1.00 0.40 C ATOM 574 CD LYS B 35 -1.734 -9.845 5.326 1.00 0.45 C ATOM 575 CE LYS B 35 -3.057 -10.593 5.269 1.00 0.49 C ATOM 576 NZ LYS B 35 -2.953 -11.936 5.904 1.00 0.47 N ATOM 577 OXT LYS B 35 -0.909 -11.966 7.439 1.00 0.53 O ATOM 0 H LYS B 35 -0.537 -12.932 5.019 1.00 0.41 H new ATOM 0 HA LYS B 35 2.008 -11.848 6.092 1.00 0.47 H new ATOM 0 HB2 LYS B 35 0.829 -9.609 5.633 1.00 0.45 H new ATOM 0 HB3 LYS B 35 1.437 -10.484 4.242 1.00 0.45 H new ATOM 0 HG2 LYS B 35 -0.658 -9.903 3.471 1.00 0.40 H new ATOM 0 HG3 LYS B 35 -1.009 -11.482 4.144 1.00 0.40 H new ATOM 0 HD2 LYS B 35 -1.357 -9.848 6.349 1.00 0.45 H new ATOM 0 HD3 LYS B 35 -1.892 -8.803 5.047 1.00 0.45 H new ATOM 0 HE2 LYS B 35 -3.828 -10.010 5.773 1.00 0.49 H new ATOM 0 HE3 LYS B 35 -3.369 -10.704 4.231 1.00 0.49 H new ATOM 0 HZ1 LYS B 35 -3.870 -12.195 6.321 1.00 0.47 H new ATOM 0 HZ2 LYS B 35 -2.689 -12.640 5.186 1.00 0.47 H new ATOM 0 HZ3 LYS B 35 -2.228 -11.912 6.649 1.00 0.47 H new TER 591 LYS B 35