USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=10 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 Single : B 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 LYS NZ :NH3+ 164:sc= -0.0445 (180deg=-0.282) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot 9:sc= 0.915 USER MOD Single : B 10 ASN : amide:sc= 1.13 K(o=1.1,f=-5.2!) USER MOD Single : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 60:sc= 1.26 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 60:sc= 0.184 USER MOD Single : B 32 CYS SG : rot 180:sc= 0.042 USER MOD Single : B 35 LYS NZ :NH3+ 170:sc= 1.08 (180deg=0.351) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -3.564 23.444 -15.743 1.00 1.27 N ATOM 2 CA ARG B 1 -3.875 22.146 -15.071 1.00 1.09 C ATOM 3 C ARG B 1 -5.327 22.091 -14.582 1.00 1.05 C ATOM 4 O ARG B 1 -6.061 21.157 -14.904 1.00 1.01 O ATOM 5 CB ARG B 1 -2.913 21.966 -13.888 1.00 1.02 C ATOM 6 CG ARG B 1 -3.098 20.652 -13.135 1.00 0.85 C ATOM 7 CD ARG B 1 -2.191 20.573 -11.912 1.00 0.83 C ATOM 8 NE ARG B 1 -2.364 19.319 -11.177 1.00 0.68 N ATOM 9 CZ ARG B 1 -1.762 19.039 -10.042 1.00 0.68 C ATOM 10 NH1 ARG B 1 -0.953 19.900 -9.486 1.00 0.83 N ATOM 11 NH2 ARG B 1 -1.973 17.893 -9.457 1.00 0.58 N ATOM 0 H1 ARG B 1 -2.573 23.442 -16.059 1.00 1.27 H new ATOM 0 H2 ARG B 1 -4.190 23.568 -16.564 1.00 1.27 H new ATOM 0 H3 ARG B 1 -3.712 24.226 -15.073 1.00 1.27 H new ATOM 0 HA ARG B 1 -3.748 21.339 -15.793 1.00 1.09 H new ATOM 0 HB2 ARG B 1 -1.888 22.022 -14.254 1.00 1.02 H new ATOM 0 HB3 ARG B 1 -3.049 22.794 -13.193 1.00 1.02 H new ATOM 0 HG2 ARG B 1 -4.138 20.554 -12.824 1.00 0.85 H new ATOM 0 HG3 ARG B 1 -2.884 19.817 -13.802 1.00 0.85 H new ATOM 0 HD2 ARG B 1 -1.151 20.668 -12.226 1.00 0.83 H new ATOM 0 HD3 ARG B 1 -2.402 21.413 -11.250 1.00 0.83 H new ATOM 0 HE ARG B 1 -2.992 18.618 -11.570 1.00 0.68 H new ATOM 0 HH11 ARG B 1 -0.782 20.801 -9.932 1.00 0.83 H new ATOM 0 HH12 ARG B 1 -0.492 19.671 -8.605 1.00 0.83 H new ATOM 0 HH21 ARG B 1 -2.605 17.213 -9.880 1.00 0.58 H new ATOM 0 HH22 ARG B 1 -1.506 17.676 -8.577 1.00 0.58 H new ATOM 27 N ARG B 2 -5.724 23.098 -13.798 1.00 1.13 N ATOM 28 CA ARG B 2 -7.085 23.180 -13.239 1.00 1.16 C ATOM 29 C ARG B 2 -7.386 21.979 -12.331 1.00 1.02 C ATOM 30 O ARG B 2 -6.478 21.404 -11.728 1.00 0.93 O ATOM 31 CB ARG B 2 -8.132 23.263 -14.358 1.00 1.25 C ATOM 32 CG ARG B 2 -7.976 24.470 -15.268 1.00 1.42 C ATOM 33 CD ARG B 2 -9.020 24.464 -16.374 1.00 1.57 C ATOM 34 NE ARG B 2 -8.950 23.248 -17.183 1.00 1.48 N ATOM 35 CZ ARG B 2 -9.784 22.963 -18.158 1.00 1.68 C ATOM 36 NH1 ARG B 2 -10.754 23.783 -18.462 1.00 1.93 N ATOM 37 NH2 ARG B 2 -9.643 21.848 -18.828 1.00 1.70 N ATOM 0 H ARG B 2 -5.120 23.875 -13.532 1.00 1.13 H new ATOM 0 HA ARG B 2 -7.138 24.089 -12.639 1.00 1.16 H new ATOM 0 HB2 ARG B 2 -8.075 22.357 -14.962 1.00 1.25 H new ATOM 0 HB3 ARG B 2 -9.125 23.286 -13.910 1.00 1.25 H new ATOM 0 HG2 ARG B 2 -8.068 25.385 -14.682 1.00 1.42 H new ATOM 0 HG3 ARG B 2 -6.978 24.472 -15.706 1.00 1.42 H new ATOM 0 HD2 ARG B 2 -10.014 24.552 -15.935 1.00 1.57 H new ATOM 0 HD3 ARG B 2 -8.876 25.335 -17.014 1.00 1.57 H new ATOM 0 HE ARG B 2 -8.208 22.579 -16.978 1.00 1.48 H new ATOM 0 HH11 ARG B 2 -10.869 24.653 -17.941 1.00 1.93 H new ATOM 0 HH12 ARG B 2 -11.397 23.554 -19.220 1.00 1.93 H new ATOM 0 HH21 ARG B 2 -8.888 21.204 -18.593 1.00 1.70 H new ATOM 0 HH22 ARG B 2 -10.288 21.623 -19.585 1.00 1.70 H new ATOM 51 N LYS B 3 -8.663 21.602 -12.250 1.00 1.02 N ATOM 52 CA LYS B 3 -9.078 20.458 -11.426 1.00 0.93 C ATOM 53 C LYS B 3 -10.549 20.071 -11.662 1.00 0.95 C ATOM 54 O LYS B 3 -11.364 20.081 -10.736 1.00 0.98 O ATOM 55 CB LYS B 3 -8.839 20.746 -9.933 1.00 0.93 C ATOM 56 CG LYS B 3 -9.527 22.005 -9.417 1.00 1.03 C ATOM 57 CD LYS B 3 -9.285 22.200 -7.929 1.00 1.09 C ATOM 58 CE LYS B 3 -10.064 23.387 -7.386 1.00 1.23 C ATOM 59 NZ LYS B 3 -11.537 23.188 -7.500 1.00 1.28 N ATOM 0 H LYS B 3 -9.427 22.067 -12.741 1.00 1.02 H new ATOM 0 HA LYS B 3 -8.463 19.611 -11.730 1.00 0.93 H new ATOM 0 HB2 LYS B 3 -9.186 19.892 -9.351 1.00 0.93 H new ATOM 0 HB3 LYS B 3 -7.767 20.836 -9.760 1.00 0.93 H new ATOM 0 HG2 LYS B 3 -9.158 22.873 -9.964 1.00 1.03 H new ATOM 0 HG3 LYS B 3 -10.598 21.940 -9.607 1.00 1.03 H new ATOM 0 HD2 LYS B 3 -9.575 21.297 -7.391 1.00 1.09 H new ATOM 0 HD3 LYS B 3 -8.220 22.350 -7.750 1.00 1.09 H new ATOM 0 HE2 LYS B 3 -9.800 23.546 -6.341 1.00 1.23 H new ATOM 0 HE3 LYS B 3 -9.777 24.288 -7.928 1.00 1.23 H new ATOM 0 HZ1 LYS B 3 -12.028 23.872 -6.889 1.00 1.28 H new ATOM 0 HZ2 LYS B 3 -11.831 23.331 -8.487 1.00 1.28 H new ATOM 0 HZ3 LYS B 3 -11.781 22.222 -7.203 1.00 1.28 H new ATOM 73 N PRO B 4 -10.916 19.702 -12.907 1.00 1.00 N ATOM 74 CA PRO B 4 -12.293 19.298 -13.232 1.00 1.07 C ATOM 75 C PRO B 4 -12.695 18.013 -12.506 1.00 1.01 C ATOM 76 O PRO B 4 -12.176 16.941 -12.806 1.00 0.96 O ATOM 77 CB PRO B 4 -12.262 19.062 -14.749 1.00 1.17 C ATOM 78 CG PRO B 4 -10.996 19.692 -15.229 1.00 1.17 C ATOM 79 CD PRO B 4 -10.034 19.625 -14.080 1.00 1.04 C ATOM 0 HA PRO B 4 -13.019 20.051 -12.926 1.00 1.07 H new ATOM 0 HB2 PRO B 4 -12.282 17.997 -14.980 1.00 1.17 H new ATOM 0 HB3 PRO B 4 -13.130 19.509 -15.233 1.00 1.17 H new ATOM 0 HG2 PRO B 4 -10.603 19.163 -16.097 1.00 1.17 H new ATOM 0 HG3 PRO B 4 -11.166 20.724 -15.535 1.00 1.17 H new ATOM 0 HD2 PRO B 4 -9.456 18.701 -14.091 1.00 1.04 H new ATOM 0 HD3 PRO B 4 -9.320 20.448 -14.103 1.00 1.04 H new ATOM 87 N LEU B 5 -13.609 18.135 -11.538 1.00 1.06 N ATOM 88 CA LEU B 5 -14.072 16.986 -10.748 1.00 1.06 C ATOM 89 C LEU B 5 -12.904 16.258 -10.064 1.00 0.93 C ATOM 90 O LEU B 5 -12.875 15.027 -10.012 1.00 0.94 O ATOM 91 CB LEU B 5 -14.861 16.015 -11.625 1.00 1.16 C ATOM 92 CG LEU B 5 -16.184 16.564 -12.154 1.00 1.31 C ATOM 93 CD1 LEU B 5 -16.910 15.498 -12.944 1.00 1.42 C ATOM 94 CD2 LEU B 5 -17.056 17.067 -11.012 1.00 1.40 C ATOM 0 H LEU B 5 -14.045 19.021 -11.281 1.00 1.06 H new ATOM 0 HA LEU B 5 -14.727 17.370 -9.966 1.00 1.06 H new ATOM 0 HB2 LEU B 5 -14.239 15.724 -12.472 1.00 1.16 H new ATOM 0 HB3 LEU B 5 -15.062 15.110 -11.052 1.00 1.16 H new ATOM 0 HG LEU B 5 -15.970 17.406 -12.813 1.00 1.31 H new ATOM 0 HD11 LEU B 5 -17.852 15.900 -13.317 1.00 1.42 H new ATOM 0 HD12 LEU B 5 -16.292 15.184 -13.785 1.00 1.42 H new ATOM 0 HD13 LEU B 5 -17.110 14.641 -12.301 1.00 1.42 H new ATOM 0 HD21 LEU B 5 -17.993 17.453 -11.413 1.00 1.40 H new ATOM 0 HD22 LEU B 5 -17.266 16.247 -10.326 1.00 1.40 H new ATOM 0 HD23 LEU B 5 -16.534 17.862 -10.479 1.00 1.40 H new ATOM 106 N PHE B 6 -11.947 17.038 -9.545 1.00 0.85 N ATOM 107 CA PHE B 6 -10.759 16.501 -8.861 1.00 0.74 C ATOM 108 C PHE B 6 -9.874 15.674 -9.804 1.00 0.68 C ATOM 109 O PHE B 6 -9.309 14.654 -9.411 1.00 0.65 O ATOM 110 CB PHE B 6 -11.155 15.659 -7.639 1.00 0.76 C ATOM 111 CG PHE B 6 -11.599 16.467 -6.448 1.00 0.82 C ATOM 112 CD1 PHE B 6 -12.577 17.442 -6.569 1.00 0.97 C ATOM 113 CD2 PHE B 6 -11.031 16.245 -5.203 1.00 0.80 C ATOM 114 CE1 PHE B 6 -12.980 18.179 -5.471 1.00 1.07 C ATOM 115 CE2 PHE B 6 -11.430 16.979 -4.104 1.00 0.89 C ATOM 116 CZ PHE B 6 -12.406 17.947 -4.237 1.00 1.00 C ATOM 0 H PHE B 6 -11.972 18.057 -9.586 1.00 0.85 H new ATOM 0 HA PHE B 6 -10.178 17.360 -8.524 1.00 0.74 H new ATOM 0 HB2 PHE B 6 -11.960 14.982 -7.924 1.00 0.76 H new ATOM 0 HB3 PHE B 6 -10.306 15.041 -7.348 1.00 0.76 H new ATOM 0 HD1 PHE B 6 -13.029 17.628 -7.532 1.00 0.97 H new ATOM 0 HD2 PHE B 6 -10.268 15.489 -5.092 1.00 0.80 H new ATOM 0 HE1 PHE B 6 -13.743 18.936 -5.578 1.00 1.07 H new ATOM 0 HE2 PHE B 6 -10.979 16.796 -3.140 1.00 0.89 H new ATOM 0 HZ PHE B 6 -12.720 18.521 -3.378 1.00 1.00 H new ATOM 126 N TYR B 7 -9.750 16.127 -11.050 1.00 0.72 N ATOM 127 CA TYR B 7 -8.931 15.433 -12.042 1.00 0.70 C ATOM 128 C TYR B 7 -7.436 15.699 -11.818 1.00 0.59 C ATOM 129 O TYR B 7 -7.008 16.852 -11.745 1.00 0.63 O ATOM 130 CB TYR B 7 -9.338 15.881 -13.450 1.00 0.83 C ATOM 131 CG TYR B 7 -8.639 15.142 -14.570 1.00 0.87 C ATOM 132 CD1 TYR B 7 -8.601 13.754 -14.602 1.00 0.92 C ATOM 133 CD2 TYR B 7 -8.022 15.839 -15.602 1.00 0.93 C ATOM 134 CE1 TYR B 7 -7.968 13.081 -15.629 1.00 0.99 C ATOM 135 CE2 TYR B 7 -7.386 15.174 -16.632 1.00 0.99 C ATOM 136 CZ TYR B 7 -7.362 13.796 -16.641 1.00 1.00 C ATOM 137 OH TYR B 7 -6.732 13.130 -17.666 1.00 1.09 O ATOM 0 H TYR B 7 -10.206 16.971 -11.397 1.00 0.72 H new ATOM 0 HA TYR B 7 -9.100 14.361 -11.935 1.00 0.70 H new ATOM 0 HB2 TYR B 7 -10.414 15.751 -13.562 1.00 0.83 H new ATOM 0 HB3 TYR B 7 -9.134 16.947 -13.552 1.00 0.83 H new ATOM 0 HD1 TYR B 7 -9.074 13.191 -13.811 1.00 0.92 H new ATOM 0 HD2 TYR B 7 -8.040 16.919 -15.598 1.00 0.93 H new ATOM 0 HE1 TYR B 7 -7.948 12.001 -15.639 1.00 0.99 H new ATOM 0 HE2 TYR B 7 -6.910 15.731 -17.426 1.00 0.99 H new ATOM 0 HH TYR B 7 -6.358 13.780 -18.297 1.00 1.09 H new ATOM 147 N THR B 8 -6.652 14.619 -11.728 1.00 0.51 N ATOM 148 CA THR B 8 -5.190 14.691 -11.526 1.00 0.46 C ATOM 149 C THR B 8 -4.795 15.548 -10.318 1.00 0.44 C ATOM 150 O THR B 8 -3.797 16.269 -10.356 1.00 0.51 O ATOM 151 CB THR B 8 -4.443 15.222 -12.777 1.00 0.53 C ATOM 152 OG1 THR B 8 -4.839 16.569 -13.086 1.00 0.63 O ATOM 153 CG2 THR B 8 -4.698 14.326 -13.980 1.00 0.58 C ATOM 0 H THR B 8 -7.009 13.666 -11.793 1.00 0.51 H new ATOM 0 HA THR B 8 -4.888 13.661 -11.338 1.00 0.46 H new ATOM 0 HB THR B 8 -3.377 15.215 -12.548 1.00 0.53 H new ATOM 0 HG1 THR B 8 -5.398 16.920 -12.361 1.00 0.63 H new ATOM 0 HG21 THR B 8 -4.164 14.718 -14.846 1.00 0.58 H new ATOM 0 HG22 THR B 8 -4.347 13.317 -13.763 1.00 0.58 H new ATOM 0 HG23 THR B 8 -5.766 14.300 -14.194 1.00 0.58 H new ATOM 161 N ILE B 9 -5.572 15.463 -9.245 1.00 0.42 N ATOM 162 CA ILE B 9 -5.289 16.228 -8.034 1.00 0.43 C ATOM 163 C ILE B 9 -4.405 15.428 -7.065 1.00 0.38 C ATOM 164 O ILE B 9 -4.518 14.200 -6.975 1.00 0.37 O ATOM 165 CB ILE B 9 -6.596 16.666 -7.326 1.00 0.49 C ATOM 166 CG1 ILE B 9 -6.291 17.625 -6.170 1.00 0.54 C ATOM 167 CG2 ILE B 9 -7.375 15.455 -6.826 1.00 0.49 C ATOM 168 CD1 ILE B 9 -7.528 18.179 -5.494 1.00 0.65 C ATOM 0 H ILE B 9 -6.402 14.873 -9.187 1.00 0.42 H new ATOM 0 HA ILE B 9 -4.746 17.123 -8.337 1.00 0.43 H new ATOM 0 HB ILE B 9 -7.214 17.191 -8.054 1.00 0.49 H new ATOM 0 HG12 ILE B 9 -5.685 17.104 -5.428 1.00 0.54 H new ATOM 0 HG13 ILE B 9 -5.692 18.454 -6.546 1.00 0.54 H new ATOM 0 HG21 ILE B 9 -8.288 15.788 -6.333 1.00 0.49 H new ATOM 0 HG22 ILE B 9 -7.631 14.814 -7.669 1.00 0.49 H new ATOM 0 HG23 ILE B 9 -6.763 14.896 -6.118 1.00 0.49 H new ATOM 0 HD11 ILE B 9 -7.232 18.849 -4.687 1.00 0.65 H new ATOM 0 HD12 ILE B 9 -8.125 18.729 -6.222 1.00 0.65 H new ATOM 0 HD13 ILE B 9 -8.118 17.358 -5.086 1.00 0.65 H new ATOM 180 N ASN B 10 -3.524 16.122 -6.341 1.00 0.43 N ATOM 181 CA ASN B 10 -2.626 15.473 -5.377 1.00 0.46 C ATOM 182 C ASN B 10 -3.381 15.000 -4.124 1.00 0.44 C ATOM 183 O ASN B 10 -2.979 15.279 -2.998 1.00 0.51 O ATOM 184 CB ASN B 10 -1.494 16.421 -4.974 1.00 0.57 C ATOM 185 CG ASN B 10 -0.597 16.789 -6.138 1.00 0.62 C ATOM 186 OD1 ASN B 10 -1.004 17.489 -7.060 1.00 0.63 O ATOM 187 ND2 ASN B 10 0.632 16.308 -6.112 1.00 0.71 N ATOM 0 H ASN B 10 -3.412 17.134 -6.402 1.00 0.43 H new ATOM 0 HA ASN B 10 -2.204 14.596 -5.868 1.00 0.46 H new ATOM 0 HB2 ASN B 10 -1.921 17.329 -4.548 1.00 0.57 H new ATOM 0 HB3 ASN B 10 -0.895 15.953 -4.193 1.00 0.57 H new ATOM 0 HD21 ASN B 10 1.277 16.515 -6.875 1.00 0.71 H new ATOM 0 HD22 ASN B 10 0.937 15.729 -5.329 1.00 0.71 H new ATOM 194 N LEU B 11 -4.475 14.284 -4.338 1.00 0.41 N ATOM 195 CA LEU B 11 -5.299 13.765 -3.252 1.00 0.46 C ATOM 196 C LEU B 11 -5.852 12.390 -3.634 1.00 0.48 C ATOM 197 O LEU B 11 -5.765 11.433 -2.863 1.00 0.52 O ATOM 198 CB LEU B 11 -6.441 14.751 -2.960 1.00 0.51 C ATOM 199 CG LEU B 11 -7.104 14.637 -1.580 1.00 0.62 C ATOM 200 CD1 LEU B 11 -7.997 13.408 -1.489 1.00 0.76 C ATOM 201 CD2 LEU B 11 -6.050 14.612 -0.481 1.00 0.75 C ATOM 0 H LEU B 11 -4.818 14.046 -5.269 1.00 0.41 H new ATOM 0 HA LEU B 11 -4.695 13.654 -2.352 1.00 0.46 H new ATOM 0 HB2 LEU B 11 -6.055 15.764 -3.071 1.00 0.51 H new ATOM 0 HB3 LEU B 11 -7.210 14.618 -3.721 1.00 0.51 H new ATOM 0 HG LEU B 11 -7.734 15.516 -1.442 1.00 0.62 H new ATOM 0 HD11 LEU B 11 -8.450 13.360 -0.499 1.00 0.76 H new ATOM 0 HD12 LEU B 11 -8.781 13.471 -2.244 1.00 0.76 H new ATOM 0 HD13 LEU B 11 -7.401 12.512 -1.660 1.00 0.76 H new ATOM 0 HD21 LEU B 11 -6.539 14.531 0.490 1.00 0.75 H new ATOM 0 HD22 LEU B 11 -5.391 13.756 -0.628 1.00 0.75 H new ATOM 0 HD23 LEU B 11 -5.465 15.531 -0.517 1.00 0.75 H new ATOM 213 N ILE B 12 -6.407 12.296 -4.842 1.00 0.49 N ATOM 214 CA ILE B 12 -6.959 11.037 -5.335 1.00 0.55 C ATOM 215 C ILE B 12 -5.842 10.017 -5.612 1.00 0.54 C ATOM 216 O ILE B 12 -6.010 8.822 -5.367 1.00 0.58 O ATOM 217 CB ILE B 12 -7.823 11.249 -6.607 1.00 0.63 C ATOM 218 CG1 ILE B 12 -8.455 9.931 -7.063 1.00 0.72 C ATOM 219 CG2 ILE B 12 -7.003 11.864 -7.733 1.00 0.62 C ATOM 220 CD1 ILE B 12 -9.429 9.347 -6.061 1.00 0.80 C ATOM 0 H ILE B 12 -6.486 13.075 -5.495 1.00 0.49 H new ATOM 0 HA ILE B 12 -7.606 10.641 -4.553 1.00 0.55 H new ATOM 0 HB ILE B 12 -8.623 11.944 -6.352 1.00 0.63 H new ATOM 0 HG12 ILE B 12 -8.973 10.094 -8.008 1.00 0.72 H new ATOM 0 HG13 ILE B 12 -7.664 9.205 -7.254 1.00 0.72 H new ATOM 0 HG21 ILE B 12 -7.635 12.001 -8.611 1.00 0.62 H new ATOM 0 HG22 ILE B 12 -6.613 12.830 -7.413 1.00 0.62 H new ATOM 0 HG23 ILE B 12 -6.174 11.202 -7.983 1.00 0.62 H new ATOM 0 HD11 ILE B 12 -9.837 8.415 -6.451 1.00 0.80 H new ATOM 0 HD12 ILE B 12 -8.911 9.152 -5.122 1.00 0.80 H new ATOM 0 HD13 ILE B 12 -10.240 10.054 -5.888 1.00 0.80 H new ATOM 232 N ILE B 13 -4.700 10.502 -6.110 1.00 0.52 N ATOM 233 CA ILE B 13 -3.554 9.637 -6.411 1.00 0.55 C ATOM 234 C ILE B 13 -3.076 8.864 -5.165 1.00 0.53 C ATOM 235 O ILE B 13 -3.134 7.633 -5.145 1.00 0.57 O ATOM 236 CB ILE B 13 -2.387 10.453 -7.015 1.00 0.57 C ATOM 237 CG1 ILE B 13 -2.837 11.144 -8.305 1.00 0.61 C ATOM 238 CG2 ILE B 13 -1.187 9.553 -7.279 1.00 0.64 C ATOM 239 CD1 ILE B 13 -1.799 12.073 -8.895 1.00 0.66 C ATOM 0 H ILE B 13 -4.544 11.489 -6.313 1.00 0.52 H new ATOM 0 HA ILE B 13 -3.889 8.908 -7.148 1.00 0.55 H new ATOM 0 HB ILE B 13 -2.088 11.218 -6.298 1.00 0.57 H new ATOM 0 HG12 ILE B 13 -3.092 10.384 -9.043 1.00 0.61 H new ATOM 0 HG13 ILE B 13 -3.746 11.711 -8.104 1.00 0.61 H new ATOM 0 HG21 ILE B 13 -0.376 10.144 -7.704 1.00 0.64 H new ATOM 0 HG22 ILE B 13 -0.857 9.103 -6.343 1.00 0.64 H new ATOM 0 HG23 ILE B 13 -1.469 8.767 -7.980 1.00 0.64 H new ATOM 0 HD11 ILE B 13 -2.191 12.525 -9.806 1.00 0.66 H new ATOM 0 HD12 ILE B 13 -1.561 12.856 -8.175 1.00 0.66 H new ATOM 0 HD13 ILE B 13 -0.896 11.508 -9.129 1.00 0.66 H new ATOM 251 N PRO B 14 -2.613 9.551 -4.093 1.00 0.50 N ATOM 252 CA PRO B 14 -2.166 8.872 -2.872 1.00 0.52 C ATOM 253 C PRO B 14 -3.257 7.965 -2.298 1.00 0.51 C ATOM 254 O PRO B 14 -2.982 6.853 -1.858 1.00 0.54 O ATOM 255 CB PRO B 14 -1.851 10.020 -1.899 1.00 0.53 C ATOM 256 CG PRO B 14 -2.501 11.227 -2.488 1.00 0.49 C ATOM 257 CD PRO B 14 -2.498 11.013 -3.972 1.00 0.49 C ATOM 0 HA PRO B 14 -1.310 8.222 -3.057 1.00 0.52 H new ATOM 0 HB2 PRO B 14 -2.242 9.810 -0.903 1.00 0.53 H new ATOM 0 HB3 PRO B 14 -0.775 10.164 -1.796 1.00 0.53 H new ATOM 0 HG2 PRO B 14 -3.517 11.346 -2.113 1.00 0.49 H new ATOM 0 HG3 PRO B 14 -1.956 12.133 -2.223 1.00 0.49 H new ATOM 0 HD2 PRO B 14 -3.330 11.525 -4.456 1.00 0.49 H new ATOM 0 HD3 PRO B 14 -1.583 11.386 -4.432 1.00 0.49 H new ATOM 265 N CYS B 15 -4.503 8.448 -2.332 1.00 0.50 N ATOM 266 CA CYS B 15 -5.645 7.682 -1.831 1.00 0.54 C ATOM 267 C CYS B 15 -5.809 6.353 -2.579 1.00 0.58 C ATOM 268 O CYS B 15 -5.886 5.293 -1.955 1.00 0.61 O ATOM 269 CB CYS B 15 -6.933 8.500 -1.951 1.00 0.59 C ATOM 270 SG CYS B 15 -8.416 7.626 -1.399 1.00 0.72 S ATOM 0 H CYS B 15 -4.745 9.367 -2.702 1.00 0.50 H new ATOM 0 HA CYS B 15 -5.451 7.461 -0.781 1.00 0.54 H new ATOM 0 HB2 CYS B 15 -6.825 9.415 -1.368 1.00 0.59 H new ATOM 0 HB3 CYS B 15 -7.066 8.798 -2.991 1.00 0.59 H new ATOM 0 HG CYS B 15 -9.452 8.399 -1.537 1.00 0.72 H new ATOM 276 N VAL B 16 -5.861 6.404 -3.914 1.00 0.61 N ATOM 277 CA VAL B 16 -6.017 5.183 -4.705 1.00 0.66 C ATOM 278 C VAL B 16 -4.800 4.258 -4.551 1.00 0.66 C ATOM 279 O VAL B 16 -4.961 3.046 -4.413 1.00 0.69 O ATOM 280 CB VAL B 16 -6.307 5.472 -6.202 1.00 0.73 C ATOM 281 CG1 VAL B 16 -5.127 6.130 -6.892 1.00 0.73 C ATOM 282 CG2 VAL B 16 -6.707 4.196 -6.928 1.00 0.80 C ATOM 0 H VAL B 16 -5.798 7.263 -4.460 1.00 0.61 H new ATOM 0 HA VAL B 16 -6.892 4.669 -4.307 1.00 0.66 H new ATOM 0 HB VAL B 16 -7.140 6.174 -6.241 1.00 0.73 H new ATOM 0 HG11 VAL B 16 -5.373 6.314 -7.938 1.00 0.73 H new ATOM 0 HG12 VAL B 16 -4.899 7.076 -6.401 1.00 0.73 H new ATOM 0 HG13 VAL B 16 -4.259 5.473 -6.834 1.00 0.73 H new ATOM 0 HG21 VAL B 16 -6.906 4.421 -7.976 1.00 0.80 H new ATOM 0 HG22 VAL B 16 -5.897 3.470 -6.860 1.00 0.80 H new ATOM 0 HG23 VAL B 16 -7.605 3.782 -6.469 1.00 0.80 H new ATOM 292 N LEU B 17 -3.589 4.826 -4.545 1.00 0.64 N ATOM 293 CA LEU B 17 -2.377 4.023 -4.375 1.00 0.67 C ATOM 294 C LEU B 17 -2.383 3.298 -3.026 1.00 0.64 C ATOM 295 O LEU B 17 -2.215 2.080 -2.973 1.00 0.69 O ATOM 296 CB LEU B 17 -1.121 4.893 -4.500 1.00 0.69 C ATOM 297 CG LEU B 17 -0.530 4.985 -5.911 1.00 0.78 C ATOM 298 CD1 LEU B 17 -0.191 3.599 -6.431 1.00 0.86 C ATOM 299 CD2 LEU B 17 -1.486 5.691 -6.859 1.00 0.79 C ATOM 0 H LEU B 17 -3.424 5.827 -4.655 1.00 0.64 H new ATOM 0 HA LEU B 17 -2.362 3.276 -5.169 1.00 0.67 H new ATOM 0 HB2 LEU B 17 -1.360 5.900 -4.157 1.00 0.69 H new ATOM 0 HB3 LEU B 17 -0.358 4.500 -3.828 1.00 0.69 H new ATOM 0 HG LEU B 17 0.386 5.573 -5.859 1.00 0.78 H new ATOM 0 HD11 LEU B 17 0.228 3.679 -7.434 1.00 0.86 H new ATOM 0 HD12 LEU B 17 0.538 3.131 -5.770 1.00 0.86 H new ATOM 0 HD13 LEU B 17 -1.095 2.991 -6.463 1.00 0.86 H new ATOM 0 HD21 LEU B 17 -1.041 5.742 -7.853 1.00 0.79 H new ATOM 0 HD22 LEU B 17 -2.424 5.137 -6.909 1.00 0.79 H new ATOM 0 HD23 LEU B 17 -1.680 6.700 -6.496 1.00 0.79 H new ATOM 311 N ILE B 18 -2.603 4.043 -1.939 1.00 0.58 N ATOM 312 CA ILE B 18 -2.653 3.446 -0.607 1.00 0.59 C ATOM 313 C ILE B 18 -3.772 2.405 -0.523 1.00 0.61 C ATOM 314 O ILE B 18 -3.570 1.308 0.000 1.00 0.65 O ATOM 315 CB ILE B 18 -2.855 4.521 0.484 1.00 0.58 C ATOM 316 CG1 ILE B 18 -1.674 5.496 0.487 1.00 0.59 C ATOM 317 CG2 ILE B 18 -3.027 3.881 1.856 1.00 0.65 C ATOM 318 CD1 ILE B 18 -0.346 4.857 0.844 1.00 0.70 C ATOM 0 H ILE B 18 -2.748 5.052 -1.957 1.00 0.58 H new ATOM 0 HA ILE B 18 -1.696 2.955 -0.432 1.00 0.59 H new ATOM 0 HB ILE B 18 -3.766 5.074 0.257 1.00 0.58 H new ATOM 0 HG12 ILE B 18 -1.592 5.954 -0.499 1.00 0.59 H new ATOM 0 HG13 ILE B 18 -1.881 6.299 1.195 1.00 0.59 H new ATOM 0 HG21 ILE B 18 -3.167 4.660 2.606 1.00 0.65 H new ATOM 0 HG22 ILE B 18 -3.898 3.226 1.845 1.00 0.65 H new ATOM 0 HG23 ILE B 18 -2.138 3.299 2.100 1.00 0.65 H new ATOM 0 HD11 ILE B 18 0.439 5.613 0.824 1.00 0.70 H new ATOM 0 HD12 ILE B 18 -0.407 4.424 1.842 1.00 0.70 H new ATOM 0 HD13 ILE B 18 -0.114 4.074 0.123 1.00 0.70 H new ATOM 330 N THR B 19 -4.944 2.741 -1.067 1.00 0.61 N ATOM 331 CA THR B 19 -6.081 1.817 -1.071 1.00 0.66 C ATOM 332 C THR B 19 -5.734 0.537 -1.834 1.00 0.70 C ATOM 333 O THR B 19 -5.971 -0.570 -1.346 1.00 0.72 O ATOM 334 CB THR B 19 -7.338 2.455 -1.704 1.00 0.71 C ATOM 335 OG1 THR B 19 -7.679 3.662 -1.012 1.00 0.70 O ATOM 336 CG2 THR B 19 -8.521 1.498 -1.661 1.00 0.82 C ATOM 0 H THR B 19 -5.130 3.641 -1.508 1.00 0.61 H new ATOM 0 HA THR B 19 -6.299 1.579 -0.030 1.00 0.66 H new ATOM 0 HB THR B 19 -7.110 2.680 -2.746 1.00 0.71 H new ATOM 0 HG1 THR B 19 -6.934 4.296 -1.074 1.00 0.70 H new ATOM 0 HG21 THR B 19 -9.391 1.974 -2.113 1.00 0.82 H new ATOM 0 HG22 THR B 19 -8.276 0.591 -2.214 1.00 0.82 H new ATOM 0 HG23 THR B 19 -8.745 1.242 -0.625 1.00 0.82 H new ATOM 344 N SER B 20 -5.152 0.697 -3.025 1.00 0.73 N ATOM 345 CA SER B 20 -4.753 -0.445 -3.852 1.00 0.80 C ATOM 346 C SER B 20 -3.751 -1.326 -3.111 1.00 0.79 C ATOM 347 O SER B 20 -3.962 -2.531 -2.972 1.00 0.82 O ATOM 348 CB SER B 20 -4.146 0.030 -5.176 1.00 0.87 C ATOM 349 OG SER B 20 -3.750 -1.066 -5.983 1.00 0.98 O ATOM 0 H SER B 20 -4.946 1.606 -3.439 1.00 0.73 H new ATOM 0 HA SER B 20 -5.647 -1.032 -4.065 1.00 0.80 H new ATOM 0 HB2 SER B 20 -4.873 0.637 -5.715 1.00 0.87 H new ATOM 0 HB3 SER B 20 -3.285 0.667 -4.976 1.00 0.87 H new ATOM 0 HG SER B 20 -3.368 -0.733 -6.822 1.00 0.98 H new ATOM 355 N LEU B 21 -2.672 -0.715 -2.612 1.00 0.77 N ATOM 356 CA LEU B 21 -1.655 -1.453 -1.862 1.00 0.79 C ATOM 357 C LEU B 21 -2.271 -2.152 -0.649 1.00 0.76 C ATOM 358 O LEU B 21 -2.008 -3.338 -0.407 1.00 0.78 O ATOM 359 CB LEU B 21 -0.521 -0.522 -1.413 1.00 0.82 C ATOM 360 CG LEU B 21 0.644 -0.378 -2.401 1.00 0.92 C ATOM 361 CD1 LEU B 21 1.280 -1.732 -2.670 1.00 1.01 C ATOM 362 CD2 LEU B 21 0.185 0.262 -3.703 1.00 0.94 C ATOM 0 H LEU B 21 -2.482 0.282 -2.714 1.00 0.77 H new ATOM 0 HA LEU B 21 -1.239 -2.211 -2.526 1.00 0.79 H new ATOM 0 HB2 LEU B 21 -0.939 0.467 -1.224 1.00 0.82 H new ATOM 0 HB3 LEU B 21 -0.128 -0.888 -0.465 1.00 0.82 H new ATOM 0 HG LEU B 21 1.390 0.277 -1.950 1.00 0.92 H new ATOM 0 HD11 LEU B 21 2.105 -1.613 -3.373 1.00 1.01 H new ATOM 0 HD12 LEU B 21 1.656 -2.149 -1.736 1.00 1.01 H new ATOM 0 HD13 LEU B 21 0.536 -2.406 -3.095 1.00 1.01 H new ATOM 0 HD21 LEU B 21 1.032 0.351 -4.383 1.00 0.94 H new ATOM 0 HD22 LEU B 21 -0.585 -0.358 -4.162 1.00 0.94 H new ATOM 0 HD23 LEU B 21 -0.221 1.252 -3.498 1.00 0.94 H new ATOM 374 N ALA B 22 -3.113 -1.430 0.099 1.00 0.72 N ATOM 375 CA ALA B 22 -3.774 -2.015 1.260 1.00 0.73 C ATOM 376 C ALA B 22 -4.562 -3.243 0.849 1.00 0.74 C ATOM 377 O ALA B 22 -4.337 -4.310 1.379 1.00 0.77 O ATOM 378 CB ALA B 22 -4.687 -1.018 1.955 1.00 0.73 C ATOM 0 H ALA B 22 -3.348 -0.453 -0.079 1.00 0.72 H new ATOM 0 HA ALA B 22 -2.998 -2.302 1.969 1.00 0.73 H new ATOM 0 HB1 ALA B 22 -5.159 -1.495 2.814 1.00 0.73 H new ATOM 0 HB2 ALA B 22 -4.102 -0.162 2.291 1.00 0.73 H new ATOM 0 HB3 ALA B 22 -5.455 -0.682 1.259 1.00 0.73 H new ATOM 384 N ILE B 23 -5.453 -3.094 -0.124 1.00 0.75 N ATOM 385 CA ILE B 23 -6.248 -4.222 -0.622 1.00 0.80 C ATOM 386 C ILE B 23 -5.345 -5.379 -1.057 1.00 0.82 C ATOM 387 O ILE B 23 -5.593 -6.521 -0.690 1.00 0.86 O ATOM 388 CB ILE B 23 -7.154 -3.795 -1.799 1.00 0.86 C ATOM 389 CG1 ILE B 23 -8.220 -2.802 -1.321 1.00 0.87 C ATOM 390 CG2 ILE B 23 -7.805 -5.006 -2.452 1.00 0.95 C ATOM 391 CD1 ILE B 23 -9.115 -3.342 -0.223 1.00 0.90 C ATOM 0 H ILE B 23 -5.647 -2.206 -0.587 1.00 0.75 H new ATOM 0 HA ILE B 23 -6.882 -4.558 0.199 1.00 0.80 H new ATOM 0 HB ILE B 23 -6.531 -3.303 -2.546 1.00 0.86 H new ATOM 0 HG12 ILE B 23 -7.726 -1.899 -0.962 1.00 0.87 H new ATOM 0 HG13 ILE B 23 -8.838 -2.511 -2.170 1.00 0.87 H new ATOM 0 HG21 ILE B 23 -8.437 -4.678 -3.277 1.00 0.95 H new ATOM 0 HG22 ILE B 23 -7.032 -5.675 -2.831 1.00 0.95 H new ATOM 0 HG23 ILE B 23 -8.413 -5.533 -1.717 1.00 0.95 H new ATOM 0 HD11 ILE B 23 -9.842 -2.581 0.061 1.00 0.90 H new ATOM 0 HD12 ILE B 23 -9.638 -4.228 -0.583 1.00 0.90 H new ATOM 0 HD13 ILE B 23 -8.509 -3.606 0.644 1.00 0.90 H new ATOM 403 N LEU B 24 -4.282 -5.076 -1.809 1.00 0.83 N ATOM 404 CA LEU B 24 -3.337 -6.110 -2.254 1.00 0.89 C ATOM 405 C LEU B 24 -2.800 -6.909 -1.061 1.00 0.88 C ATOM 406 O LEU B 24 -2.680 -8.132 -1.124 1.00 0.93 O ATOM 407 CB LEU B 24 -2.175 -5.484 -3.029 1.00 0.94 C ATOM 408 CG LEU B 24 -2.553 -4.835 -4.363 1.00 1.00 C ATOM 409 CD1 LEU B 24 -1.334 -4.196 -5.008 1.00 1.08 C ATOM 410 CD2 LEU B 24 -3.177 -5.861 -5.298 1.00 1.09 C ATOM 0 H LEU B 24 -4.054 -4.132 -2.121 1.00 0.83 H new ATOM 0 HA LEU B 24 -3.874 -6.790 -2.915 1.00 0.89 H new ATOM 0 HB2 LEU B 24 -1.703 -4.731 -2.398 1.00 0.94 H new ATOM 0 HB3 LEU B 24 -1.428 -6.255 -3.218 1.00 0.94 H new ATOM 0 HG LEU B 24 -3.289 -4.054 -4.170 1.00 1.00 H new ATOM 0 HD11 LEU B 24 -1.621 -3.739 -5.955 1.00 1.08 H new ATOM 0 HD12 LEU B 24 -0.930 -3.432 -4.344 1.00 1.08 H new ATOM 0 HD13 LEU B 24 -0.576 -4.958 -5.188 1.00 1.08 H new ATOM 0 HD21 LEU B 24 -3.439 -5.382 -6.241 1.00 1.09 H new ATOM 0 HD22 LEU B 24 -2.464 -6.664 -5.485 1.00 1.09 H new ATOM 0 HD23 LEU B 24 -4.075 -6.273 -4.838 1.00 1.09 H new ATOM 422 N VAL B 25 -2.492 -6.206 0.026 1.00 0.83 N ATOM 423 CA VAL B 25 -1.989 -6.845 1.247 1.00 0.86 C ATOM 424 C VAL B 25 -3.136 -7.430 2.091 1.00 0.84 C ATOM 425 O VAL B 25 -2.988 -8.461 2.746 1.00 0.88 O ATOM 426 CB VAL B 25 -1.208 -5.826 2.108 1.00 0.87 C ATOM 427 CG1 VAL B 25 -0.701 -6.458 3.397 1.00 0.95 C ATOM 428 CG2 VAL B 25 -0.059 -5.233 1.313 1.00 0.91 C ATOM 0 H VAL B 25 -2.581 -5.192 0.090 1.00 0.83 H new ATOM 0 HA VAL B 25 -1.329 -7.655 0.938 1.00 0.86 H new ATOM 0 HB VAL B 25 -1.894 -5.024 2.383 1.00 0.87 H new ATOM 0 HG11 VAL B 25 -0.157 -5.713 3.978 1.00 0.95 H new ATOM 0 HG12 VAL B 25 -1.546 -6.825 3.979 1.00 0.95 H new ATOM 0 HG13 VAL B 25 -0.037 -7.289 3.158 1.00 0.95 H new ATOM 0 HG21 VAL B 25 0.481 -4.517 1.933 1.00 0.91 H new ATOM 0 HG22 VAL B 25 0.618 -6.029 1.003 1.00 0.91 H new ATOM 0 HG23 VAL B 25 -0.450 -4.726 0.431 1.00 0.91 H new ATOM 438 N PHE B 26 -4.257 -6.722 2.086 1.00 0.81 N ATOM 439 CA PHE B 26 -5.446 -7.071 2.850 1.00 0.84 C ATOM 440 C PHE B 26 -6.243 -8.231 2.240 1.00 0.85 C ATOM 441 O PHE B 26 -5.731 -9.340 2.107 1.00 0.86 O ATOM 442 CB PHE B 26 -6.335 -5.820 2.968 1.00 0.84 C ATOM 443 CG PHE B 26 -5.853 -4.804 3.977 1.00 0.86 C ATOM 444 CD1 PHE B 26 -4.524 -4.772 4.382 1.00 0.88 C ATOM 445 CD2 PHE B 26 -6.729 -3.875 4.516 1.00 0.91 C ATOM 446 CE1 PHE B 26 -4.083 -3.842 5.299 1.00 0.92 C ATOM 447 CE2 PHE B 26 -6.292 -2.940 5.435 1.00 0.96 C ATOM 448 CZ PHE B 26 -4.968 -2.924 5.828 1.00 0.95 C ATOM 0 H PHE B 26 -4.367 -5.869 1.538 1.00 0.81 H new ATOM 0 HA PHE B 26 -5.121 -7.415 3.832 1.00 0.84 H new ATOM 0 HB2 PHE B 26 -6.399 -5.341 1.991 1.00 0.84 H new ATOM 0 HB3 PHE B 26 -7.344 -6.131 3.237 1.00 0.84 H new ATOM 0 HD1 PHE B 26 -3.826 -5.487 3.972 1.00 0.88 H new ATOM 0 HD2 PHE B 26 -7.766 -3.882 4.214 1.00 0.91 H new ATOM 0 HE1 PHE B 26 -3.047 -3.832 5.603 1.00 0.92 H new ATOM 0 HE2 PHE B 26 -6.986 -2.222 5.846 1.00 0.96 H new ATOM 0 HZ PHE B 26 -4.626 -2.195 6.548 1.00 0.95 H new ATOM 458 N TYR B 27 -7.512 -7.931 1.908 1.00 0.87 N ATOM 459 CA TYR B 27 -8.504 -8.862 1.337 1.00 0.92 C ATOM 460 C TYR B 27 -8.226 -10.356 1.590 1.00 0.90 C ATOM 461 O TYR B 27 -8.304 -11.183 0.681 1.00 0.92 O ATOM 462 CB TYR B 27 -8.761 -8.569 -0.153 1.00 0.97 C ATOM 463 CG TYR B 27 -7.592 -8.733 -1.117 1.00 0.96 C ATOM 464 CD1 TYR B 27 -6.445 -9.440 -0.783 1.00 0.93 C ATOM 465 CD2 TYR B 27 -7.661 -8.178 -2.389 1.00 1.03 C ATOM 466 CE1 TYR B 27 -5.407 -9.587 -1.680 1.00 0.97 C ATOM 467 CE2 TYR B 27 -6.626 -8.317 -3.292 1.00 1.07 C ATOM 468 CZ TYR B 27 -5.500 -9.024 -2.932 1.00 1.04 C ATOM 469 OH TYR B 27 -4.461 -9.165 -3.823 1.00 1.12 O ATOM 0 H TYR B 27 -7.891 -6.993 2.036 1.00 0.87 H new ATOM 0 HA TYR B 27 -9.420 -8.664 1.893 1.00 0.92 H new ATOM 0 HB2 TYR B 27 -9.567 -9.221 -0.489 1.00 0.97 H new ATOM 0 HB3 TYR B 27 -9.124 -7.544 -0.236 1.00 0.97 H new ATOM 0 HD1 TYR B 27 -6.364 -9.884 0.198 1.00 0.93 H new ATOM 0 HD2 TYR B 27 -8.543 -7.626 -2.677 1.00 1.03 H new ATOM 0 HE1 TYR B 27 -4.524 -10.142 -1.400 1.00 0.97 H new ATOM 0 HE2 TYR B 27 -6.699 -7.874 -4.274 1.00 1.07 H new ATOM 0 HH TYR B 27 -4.685 -8.710 -4.661 1.00 1.12 H new ATOM 479 N LEU B 28 -7.925 -10.694 2.842 1.00 0.88 N ATOM 480 CA LEU B 28 -7.653 -12.073 3.217 1.00 0.87 C ATOM 481 C LEU B 28 -8.915 -12.928 3.109 1.00 0.84 C ATOM 482 O LEU B 28 -9.978 -12.555 3.610 1.00 0.78 O ATOM 483 CB LEU B 28 -7.078 -12.149 4.643 1.00 0.83 C ATOM 484 CG LEU B 28 -7.988 -11.639 5.770 1.00 0.76 C ATOM 485 CD1 LEU B 28 -7.508 -12.169 7.110 1.00 0.78 C ATOM 486 CD2 LEU B 28 -8.024 -10.116 5.804 1.00 0.80 C ATOM 0 H LEU B 28 -7.864 -10.028 3.612 1.00 0.88 H new ATOM 0 HA LEU B 28 -6.911 -12.467 2.523 1.00 0.87 H new ATOM 0 HB2 LEU B 28 -6.821 -13.187 4.854 1.00 0.83 H new ATOM 0 HB3 LEU B 28 -6.149 -11.579 4.669 1.00 0.83 H new ATOM 0 HG LEU B 28 -8.997 -12.002 5.575 1.00 0.76 H new ATOM 0 HD11 LEU B 28 -8.161 -11.801 7.902 1.00 0.78 H new ATOM 0 HD12 LEU B 28 -7.530 -13.259 7.099 1.00 0.78 H new ATOM 0 HD13 LEU B 28 -6.489 -11.828 7.292 1.00 0.78 H new ATOM 0 HD21 LEU B 28 -8.676 -9.785 6.612 1.00 0.80 H new ATOM 0 HD22 LEU B 28 -7.018 -9.732 5.970 1.00 0.80 H new ATOM 0 HD23 LEU B 28 -8.404 -9.740 4.854 1.00 0.80 H new ATOM 498 N PRO B 29 -8.819 -14.091 2.445 1.00 0.95 N ATOM 499 CA PRO B 29 -9.960 -14.999 2.265 1.00 0.96 C ATOM 500 C PRO B 29 -10.356 -15.734 3.554 1.00 0.79 C ATOM 501 O PRO B 29 -10.545 -16.950 3.552 1.00 0.78 O ATOM 502 CB PRO B 29 -9.457 -15.992 1.214 1.00 1.17 C ATOM 503 CG PRO B 29 -7.976 -15.999 1.376 1.00 1.23 C ATOM 504 CD PRO B 29 -7.594 -14.609 1.807 1.00 1.11 C ATOM 0 HA PRO B 29 -10.860 -14.458 1.973 1.00 0.96 H new ATOM 0 HB2 PRO B 29 -9.877 -16.985 1.375 1.00 1.17 H new ATOM 0 HB3 PRO B 29 -9.744 -15.683 0.209 1.00 1.17 H new ATOM 0 HG2 PRO B 29 -7.669 -16.735 2.119 1.00 1.23 H new ATOM 0 HG3 PRO B 29 -7.483 -16.266 0.441 1.00 1.23 H new ATOM 0 HD2 PRO B 29 -6.755 -14.622 2.503 1.00 1.11 H new ATOM 0 HD3 PRO B 29 -7.294 -13.995 0.958 1.00 1.11 H new ATOM 512 N SER B 30 -10.494 -14.991 4.650 1.00 0.71 N ATOM 513 CA SER B 30 -10.879 -15.575 5.937 1.00 0.65 C ATOM 514 C SER B 30 -12.390 -15.815 6.005 1.00 0.75 C ATOM 515 O SER B 30 -13.064 -15.360 6.931 1.00 0.88 O ATOM 516 CB SER B 30 -10.441 -14.668 7.093 1.00 0.75 C ATOM 517 OG SER B 30 -11.050 -13.390 7.006 1.00 0.88 O ATOM 0 H SER B 30 -10.345 -13.982 4.675 1.00 0.71 H new ATOM 0 HA SER B 30 -10.374 -16.536 6.030 1.00 0.65 H new ATOM 0 HB2 SER B 30 -10.703 -15.134 8.043 1.00 0.75 H new ATOM 0 HB3 SER B 30 -9.357 -14.558 7.081 1.00 0.75 H new ATOM 0 HG SER B 30 -12.025 -13.489 7.036 1.00 0.88 H new ATOM 523 N ASP B 31 -12.912 -16.528 5.013 1.00 0.81 N ATOM 524 CA ASP B 31 -14.338 -16.834 4.945 1.00 1.04 C ATOM 525 C ASP B 31 -14.683 -18.059 5.800 1.00 0.99 C ATOM 526 O ASP B 31 -13.986 -19.074 5.773 1.00 0.94 O ATOM 527 CB ASP B 31 -14.753 -17.073 3.488 1.00 1.30 C ATOM 528 CG ASP B 31 -16.256 -17.234 3.310 1.00 1.62 C ATOM 529 OD1 ASP B 31 -17.001 -17.103 4.308 1.00 1.64 O ATOM 530 OD2 ASP B 31 -16.689 -17.496 2.171 1.00 1.88 O ATOM 0 H ASP B 31 -12.366 -16.907 4.240 1.00 0.81 H new ATOM 0 HA ASP B 31 -14.889 -15.981 5.341 1.00 1.04 H new ATOM 0 HB2 ASP B 31 -14.409 -16.238 2.878 1.00 1.30 H new ATOM 0 HB3 ASP B 31 -14.252 -17.967 3.117 1.00 1.30 H new ATOM 535 N CYS B 32 -15.780 -17.954 6.539 1.00 1.16 N ATOM 536 CA CYS B 32 -16.253 -19.042 7.389 1.00 1.25 C ATOM 537 C CYS B 32 -17.090 -20.047 6.587 1.00 1.51 C ATOM 538 O CYS B 32 -17.377 -21.147 7.064 1.00 1.66 O ATOM 539 CB CYS B 32 -17.082 -18.482 8.547 1.00 1.38 C ATOM 540 SG CYS B 32 -18.510 -17.499 8.027 1.00 1.68 S ATOM 0 H CYS B 32 -16.364 -17.119 6.567 1.00 1.16 H new ATOM 0 HA CYS B 32 -15.382 -19.563 7.787 1.00 1.25 H new ATOM 0 HB2 CYS B 32 -17.430 -19.310 9.164 1.00 1.38 H new ATOM 0 HB3 CYS B 32 -16.439 -17.865 9.175 1.00 1.38 H new ATOM 0 HG CYS B 32 -19.148 -17.072 9.076 1.00 1.68 H new ATOM 546 N GLY B 33 -17.493 -19.657 5.375 1.00 1.66 N ATOM 547 CA GLY B 33 -18.309 -20.526 4.527 1.00 1.99 C ATOM 548 C GLY B 33 -17.539 -21.676 3.878 1.00 1.99 C ATOM 549 O GLY B 33 -17.600 -21.854 2.662 1.00 2.21 O ATOM 0 H GLY B 33 -17.269 -18.752 4.962 1.00 1.66 H new ATOM 0 HA2 GLY B 33 -19.120 -20.940 5.126 1.00 1.99 H new ATOM 0 HA3 GLY B 33 -18.767 -19.923 3.743 1.00 1.99 H new ATOM 553 N GLU B 34 -16.829 -22.459 4.697 1.00 1.86 N ATOM 554 CA GLU B 34 -16.045 -23.611 4.219 1.00 1.98 C ATOM 555 C GLU B 34 -14.954 -23.202 3.216 1.00 1.78 C ATOM 556 O GLU B 34 -14.436 -22.087 3.267 1.00 1.46 O ATOM 557 CB GLU B 34 -16.973 -24.665 3.597 1.00 2.45 C ATOM 558 CG GLU B 34 -17.080 -25.948 4.408 1.00 2.75 C ATOM 559 CD GLU B 34 -15.856 -26.833 4.267 1.00 2.81 C ATOM 560 OE1 GLU B 34 -14.738 -26.369 4.577 1.00 2.56 O ATOM 561 OE2 GLU B 34 -16.002 -27.991 3.829 1.00 3.17 O ATOM 0 H GLU B 34 -16.779 -22.316 5.706 1.00 1.86 H new ATOM 0 HA GLU B 34 -15.541 -24.039 5.085 1.00 1.98 H new ATOM 0 HB2 GLU B 34 -17.968 -24.236 3.482 1.00 2.45 H new ATOM 0 HB3 GLU B 34 -16.613 -24.908 2.597 1.00 2.45 H new ATOM 0 HG2 GLU B 34 -17.223 -25.698 5.459 1.00 2.75 H new ATOM 0 HG3 GLU B 34 -17.963 -26.502 4.089 1.00 2.75 H new ATOM 568 N LYS B 35 -14.608 -24.124 2.313 1.00 2.03 N ATOM 569 CA LYS B 35 -13.576 -23.884 1.297 1.00 1.96 C ATOM 570 C LYS B 35 -13.543 -25.023 0.272 1.00 2.35 C ATOM 571 O LYS B 35 -13.009 -24.814 -0.838 1.00 2.43 O ATOM 572 CB LYS B 35 -12.192 -23.720 1.959 1.00 1.75 C ATOM 573 CG LYS B 35 -11.832 -24.827 2.945 1.00 1.98 C ATOM 574 CD LYS B 35 -11.286 -26.064 2.247 1.00 2.32 C ATOM 575 CE LYS B 35 -11.835 -27.337 2.868 1.00 2.69 C ATOM 576 NZ LYS B 35 -13.311 -27.435 2.701 1.00 2.77 N ATOM 577 OXT LYS B 35 -14.042 -26.128 0.600 1.00 2.62 O ATOM 0 H LYS B 35 -15.031 -25.051 2.264 1.00 2.03 H new ATOM 0 HA LYS B 35 -13.825 -22.960 0.775 1.00 1.96 H new ATOM 0 HB2 LYS B 35 -11.431 -23.683 1.179 1.00 1.75 H new ATOM 0 HB3 LYS B 35 -12.162 -22.763 2.479 1.00 1.75 H new ATOM 0 HG2 LYS B 35 -11.091 -24.454 3.652 1.00 1.98 H new ATOM 0 HG3 LYS B 35 -12.716 -25.098 3.523 1.00 1.98 H new ATOM 0 HD2 LYS B 35 -11.546 -26.032 1.189 1.00 2.32 H new ATOM 0 HD3 LYS B 35 -10.198 -26.068 2.308 1.00 2.32 H new ATOM 0 HE2 LYS B 35 -11.358 -28.202 2.408 1.00 2.69 H new ATOM 0 HE3 LYS B 35 -11.586 -27.362 3.929 1.00 2.69 H new ATOM 0 HZ1 LYS B 35 -13.630 -28.384 2.982 1.00 2.77 H new ATOM 0 HZ2 LYS B 35 -13.776 -26.723 3.299 1.00 2.77 H new ATOM 0 HZ3 LYS B 35 -13.560 -27.267 1.705 1.00 2.77 H new TER 591 LYS B 35