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 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: B 19 THR OG1 : rot 101:sc= 1.2 USER MOD Single : B 1 ARG N :NH3+ -116:sc= 0.0242 (180deg=-0.00841) USER MOD Single : B 3 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.616) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot 168:sc= -0.953 USER MOD Single : B 10 ASN : amide:sc= -0.436 K(o=-0.44,f=-12!) 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 -101:sc= 1.24 USER MOD Single : B 32 CYS SG : rot -22:sc= 0.00869 USER MOD Single : B 35 LYS NZ :NH3+ 157:sc= 3.06 (180deg=1.11!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 0.067 27.619 -12.996 1.00 2.14 N ATOM 2 CA ARG B 1 0.763 26.400 -13.492 1.00 2.10 C ATOM 3 C ARG B 1 1.489 25.671 -12.365 1.00 1.98 C ATOM 4 O ARG B 1 1.945 26.303 -11.415 1.00 2.05 O ATOM 5 CB ARG B 1 1.774 26.798 -14.568 1.00 2.47 C ATOM 6 CG ARG B 1 1.145 27.279 -15.864 1.00 2.64 C ATOM 7 CD ARG B 1 2.208 27.536 -16.918 1.00 3.04 C ATOM 8 NE ARG B 1 1.631 27.912 -18.202 1.00 3.20 N ATOM 9 CZ ARG B 1 2.341 28.150 -19.279 1.00 3.57 C ATOM 10 NH1 ARG B 1 3.643 28.052 -19.246 1.00 3.84 N ATOM 11 NH2 ARG B 1 1.747 28.483 -20.391 1.00 3.71 N ATOM 0 H1 ARG B 1 -0.959 27.508 -13.121 1.00 2.14 H new ATOM 0 H2 ARG B 1 0.281 27.754 -11.987 1.00 2.14 H new ATOM 0 H3 ARG B 1 0.393 28.448 -13.533 1.00 2.14 H new ATOM 0 HA ARG B 1 0.012 25.726 -13.905 1.00 2.10 H new ATOM 0 HB2 ARG B 1 2.416 27.586 -14.174 1.00 2.47 H new ATOM 0 HB3 ARG B 1 2.415 25.943 -14.783 1.00 2.47 H new ATOM 0 HG2 ARG B 1 0.438 26.534 -16.229 1.00 2.64 H new ATOM 0 HG3 ARG B 1 0.579 28.193 -15.682 1.00 2.64 H new ATOM 0 HD2 ARG B 1 2.873 28.328 -16.575 1.00 3.04 H new ATOM 0 HD3 ARG B 1 2.817 26.641 -17.043 1.00 3.04 H new ATOM 0 HE ARG B 1 0.616 27.995 -18.267 1.00 3.20 H new ATOM 0 HH11 ARG B 1 4.113 27.789 -18.380 1.00 3.84 H new ATOM 0 HH12 ARG B 1 4.190 28.238 -20.087 1.00 3.84 H new ATOM 0 HH21 ARG B 1 0.730 28.558 -20.423 1.00 3.71 H new ATOM 0 HH22 ARG B 1 2.299 28.668 -21.228 1.00 3.71 H new ATOM 27 N ARG B 2 1.593 24.345 -12.491 1.00 1.89 N ATOM 28 CA ARG B 2 2.275 23.508 -11.494 1.00 1.83 C ATOM 29 C ARG B 2 1.645 23.660 -10.099 1.00 1.54 C ATOM 30 O ARG B 2 2.354 23.676 -9.091 1.00 1.59 O ATOM 31 CB ARG B 2 3.764 23.879 -11.443 1.00 2.16 C ATOM 32 CG ARG B 2 4.648 22.821 -10.803 1.00 2.22 C ATOM 33 CD ARG B 2 6.020 23.380 -10.469 1.00 2.51 C ATOM 34 NE ARG B 2 6.681 23.960 -11.636 1.00 2.83 N ATOM 35 CZ ARG B 2 7.873 24.511 -11.601 1.00 3.13 C ATOM 36 NH1 ARG B 2 8.553 24.550 -10.484 1.00 3.16 N ATOM 37 NH2 ARG B 2 8.389 25.019 -12.686 1.00 3.42 N ATOM 0 H ARG B 2 1.211 23.823 -13.279 1.00 1.89 H new ATOM 0 HA ARG B 2 2.165 22.466 -11.794 1.00 1.83 H new ATOM 0 HB2 ARG B 2 4.116 24.065 -12.458 1.00 2.16 H new ATOM 0 HB3 ARG B 2 3.876 24.812 -10.891 1.00 2.16 H new ATOM 0 HG2 ARG B 2 4.174 22.448 -9.895 1.00 2.22 H new ATOM 0 HG3 ARG B 2 4.753 21.973 -11.480 1.00 2.22 H new ATOM 0 HD2 ARG B 2 5.921 24.141 -9.695 1.00 2.51 H new ATOM 0 HD3 ARG B 2 6.643 22.586 -10.058 1.00 2.51 H new ATOM 0 HE ARG B 2 6.189 23.936 -12.529 1.00 2.83 H new ATOM 0 HH11 ARG B 2 8.158 24.151 -9.632 1.00 3.16 H new ATOM 0 HH12 ARG B 2 9.478 24.980 -10.465 1.00 3.16 H new ATOM 0 HH21 ARG B 2 7.867 24.988 -13.562 1.00 3.42 H new ATOM 0 HH22 ARG B 2 9.315 25.447 -12.659 1.00 3.42 H new ATOM 51 N LYS B 3 0.310 23.768 -10.062 1.00 1.27 N ATOM 52 CA LYS B 3 -0.445 23.927 -8.807 1.00 1.01 C ATOM 53 C LYS B 3 -0.162 25.284 -8.146 1.00 1.18 C ATOM 54 O LYS B 3 0.973 25.582 -7.767 1.00 1.41 O ATOM 55 CB LYS B 3 -0.119 22.797 -7.821 1.00 0.90 C ATOM 56 CG LYS B 3 -0.399 21.401 -8.357 1.00 0.96 C ATOM 57 CD LYS B 3 0.133 20.331 -7.416 1.00 1.05 C ATOM 58 CE LYS B 3 1.641 20.445 -7.244 1.00 1.30 C ATOM 59 NZ LYS B 3 2.171 19.448 -6.274 1.00 1.49 N ATOM 0 H LYS B 3 -0.277 23.748 -10.896 1.00 1.27 H new ATOM 0 HA LYS B 3 -1.503 23.881 -9.064 1.00 1.01 H new ATOM 0 HB2 LYS B 3 0.933 22.864 -7.545 1.00 0.90 H new ATOM 0 HB3 LYS B 3 -0.698 22.947 -6.910 1.00 0.90 H new ATOM 0 HG2 LYS B 3 -1.473 21.269 -8.491 1.00 0.96 H new ATOM 0 HG3 LYS B 3 0.061 21.287 -9.338 1.00 0.96 H new ATOM 0 HD2 LYS B 3 -0.354 20.423 -6.445 1.00 1.05 H new ATOM 0 HD3 LYS B 3 -0.117 19.344 -7.806 1.00 1.05 H new ATOM 0 HE2 LYS B 3 2.127 20.305 -8.209 1.00 1.30 H new ATOM 0 HE3 LYS B 3 1.892 21.450 -6.904 1.00 1.30 H new ATOM 0 HZ1 LYS B 3 3.151 19.207 -6.524 1.00 1.49 H new ATOM 0 HZ2 LYS B 3 2.147 19.850 -5.315 1.00 1.49 H new ATOM 0 HZ3 LYS B 3 1.585 18.589 -6.304 1.00 1.49 H new ATOM 73 N PRO B 4 -1.197 26.128 -7.979 1.00 1.18 N ATOM 74 CA PRO B 4 -1.044 27.449 -7.351 1.00 1.47 C ATOM 75 C PRO B 4 -0.452 27.352 -5.942 1.00 1.50 C ATOM 76 O PRO B 4 -1.115 26.894 -5.011 1.00 1.36 O ATOM 77 CB PRO B 4 -2.474 28.004 -7.300 1.00 1.51 C ATOM 78 CG PRO B 4 -3.366 26.827 -7.523 1.00 1.21 C ATOM 79 CD PRO B 4 -2.587 25.866 -8.374 1.00 1.03 C ATOM 0 HA PRO B 4 -0.356 28.085 -7.909 1.00 1.47 H new ATOM 0 HB2 PRO B 4 -2.678 28.475 -6.338 1.00 1.51 H new ATOM 0 HB3 PRO B 4 -2.628 28.764 -8.066 1.00 1.51 H new ATOM 0 HG2 PRO B 4 -3.648 26.368 -6.576 1.00 1.21 H new ATOM 0 HG3 PRO B 4 -4.289 27.127 -8.019 1.00 1.21 H new ATOM 0 HD2 PRO B 4 -2.873 24.832 -8.181 1.00 1.03 H new ATOM 0 HD3 PRO B 4 -2.746 26.048 -9.437 1.00 1.03 H new ATOM 87 N LEU B 5 0.814 27.766 -5.811 1.00 1.74 N ATOM 88 CA LEU B 5 1.539 27.718 -4.533 1.00 1.82 C ATOM 89 C LEU B 5 1.520 26.307 -3.931 1.00 1.51 C ATOM 90 O LEU B 5 1.558 26.140 -2.712 1.00 1.50 O ATOM 91 CB LEU B 5 0.957 28.726 -3.526 1.00 2.03 C ATOM 92 CG LEU B 5 1.327 30.199 -3.757 1.00 2.44 C ATOM 93 CD1 LEU B 5 2.835 30.368 -3.862 1.00 2.65 C ATOM 94 CD2 LEU B 5 0.639 30.754 -4.996 1.00 2.51 C ATOM 0 H LEU B 5 1.364 28.142 -6.583 1.00 1.74 H new ATOM 0 HA LEU B 5 2.574 27.990 -4.741 1.00 1.82 H new ATOM 0 HB2 LEU B 5 -0.129 28.638 -3.541 1.00 2.03 H new ATOM 0 HB3 LEU B 5 1.286 28.442 -2.526 1.00 2.03 H new ATOM 0 HG LEU B 5 0.976 30.767 -2.895 1.00 2.44 H new ATOM 0 HD11 LEU B 5 3.073 31.419 -4.025 1.00 2.65 H new ATOM 0 HD12 LEU B 5 3.304 30.029 -2.938 1.00 2.65 H new ATOM 0 HD13 LEU B 5 3.210 29.777 -4.698 1.00 2.65 H new ATOM 0 HD21 LEU B 5 0.921 31.798 -5.132 1.00 2.51 H new ATOM 0 HD22 LEU B 5 0.944 30.179 -5.870 1.00 2.51 H new ATOM 0 HD23 LEU B 5 -0.442 30.683 -4.874 1.00 2.51 H new ATOM 106 N PHE B 6 1.453 25.296 -4.810 1.00 1.30 N ATOM 107 CA PHE B 6 1.415 23.884 -4.400 1.00 1.05 C ATOM 108 C PHE B 6 0.269 23.608 -3.418 1.00 0.81 C ATOM 109 O PHE B 6 0.383 22.760 -2.535 1.00 0.74 O ATOM 110 CB PHE B 6 2.751 23.452 -3.782 1.00 1.25 C ATOM 111 CG PHE B 6 3.866 23.277 -4.779 1.00 1.54 C ATOM 112 CD1 PHE B 6 4.210 24.295 -5.657 1.00 1.80 C ATOM 113 CD2 PHE B 6 4.574 22.087 -4.833 1.00 1.70 C ATOM 114 CE1 PHE B 6 5.235 24.128 -6.567 1.00 2.11 C ATOM 115 CE2 PHE B 6 5.601 21.915 -5.742 1.00 2.03 C ATOM 116 CZ PHE B 6 5.932 22.936 -6.609 1.00 2.20 C ATOM 0 H PHE B 6 1.424 25.433 -5.820 1.00 1.30 H new ATOM 0 HA PHE B 6 1.238 23.296 -5.301 1.00 1.05 H new ATOM 0 HB2 PHE B 6 3.053 24.194 -3.043 1.00 1.25 H new ATOM 0 HB3 PHE B 6 2.605 22.512 -3.249 1.00 1.25 H new ATOM 0 HD1 PHE B 6 3.669 25.229 -5.628 1.00 1.80 H new ATOM 0 HD2 PHE B 6 4.320 21.284 -4.157 1.00 1.70 H new ATOM 0 HE1 PHE B 6 5.492 24.928 -7.245 1.00 2.11 H new ATOM 0 HE2 PHE B 6 6.144 20.982 -5.774 1.00 2.03 H new ATOM 0 HZ PHE B 6 6.735 22.804 -7.319 1.00 2.20 H new ATOM 126 N TYR B 7 -0.832 24.336 -3.576 1.00 0.83 N ATOM 127 CA TYR B 7 -1.994 24.180 -2.702 1.00 0.86 C ATOM 128 C TYR B 7 -2.940 23.089 -3.213 1.00 0.70 C ATOM 129 O TYR B 7 -3.434 22.265 -2.442 1.00 0.81 O ATOM 130 CB TYR B 7 -2.738 25.513 -2.586 1.00 1.18 C ATOM 131 CG TYR B 7 -3.908 25.492 -1.626 1.00 1.42 C ATOM 132 CD1 TYR B 7 -3.751 25.064 -0.312 1.00 1.56 C ATOM 133 CD2 TYR B 7 -5.170 25.902 -2.036 1.00 1.62 C ATOM 134 CE1 TYR B 7 -4.820 25.046 0.564 1.00 1.89 C ATOM 135 CE2 TYR B 7 -6.243 25.888 -1.166 1.00 1.95 C ATOM 136 CZ TYR B 7 -6.062 25.459 0.132 1.00 2.07 C ATOM 137 OH TYR B 7 -7.129 25.445 1.000 1.00 2.44 O ATOM 0 H TYR B 7 -0.946 25.042 -4.303 1.00 0.83 H new ATOM 0 HA TYR B 7 -1.639 23.875 -1.718 1.00 0.86 H new ATOM 0 HB2 TYR B 7 -2.034 26.282 -2.266 1.00 1.18 H new ATOM 0 HB3 TYR B 7 -3.098 25.802 -3.573 1.00 1.18 H new ATOM 0 HD1 TYR B 7 -2.779 24.741 0.029 1.00 1.56 H new ATOM 0 HD2 TYR B 7 -5.315 26.237 -3.052 1.00 1.62 H new ATOM 0 HE1 TYR B 7 -4.683 24.710 1.581 1.00 1.89 H new ATOM 0 HE2 TYR B 7 -7.218 26.211 -1.500 1.00 1.95 H new ATOM 0 HH TYR B 7 -7.931 25.767 0.538 1.00 2.44 H new ATOM 147 N THR B 8 -3.196 23.096 -4.517 1.00 0.58 N ATOM 148 CA THR B 8 -4.092 22.113 -5.141 1.00 0.62 C ATOM 149 C THR B 8 -3.448 20.725 -5.251 1.00 0.63 C ATOM 150 O THR B 8 -3.237 20.213 -6.352 1.00 0.73 O ATOM 151 CB THR B 8 -4.542 22.569 -6.545 1.00 0.62 C ATOM 152 OG1 THR B 8 -3.399 22.814 -7.372 1.00 0.55 O ATOM 153 CG2 THR B 8 -5.396 23.826 -6.462 1.00 0.81 C ATOM 0 H THR B 8 -2.797 23.771 -5.169 1.00 0.58 H new ATOM 0 HA THR B 8 -4.960 22.043 -4.486 1.00 0.62 H new ATOM 0 HB THR B 8 -5.142 21.772 -6.984 1.00 0.62 H new ATOM 0 HG1 THR B 8 -3.685 22.913 -8.304 1.00 0.55 H new ATOM 0 HG21 THR B 8 -5.700 24.126 -7.465 1.00 0.81 H new ATOM 0 HG22 THR B 8 -6.282 23.625 -5.859 1.00 0.81 H new ATOM 0 HG23 THR B 8 -4.819 24.628 -6.002 1.00 0.81 H new ATOM 161 N ILE B 9 -3.138 20.126 -4.106 1.00 0.70 N ATOM 162 CA ILE B 9 -2.521 18.799 -4.064 1.00 0.89 C ATOM 163 C ILE B 9 -3.542 17.695 -4.372 1.00 1.11 C ATOM 164 O ILE B 9 -4.590 17.607 -3.732 1.00 1.20 O ATOM 165 CB ILE B 9 -1.883 18.525 -2.680 1.00 0.97 C ATOM 166 CG1 ILE B 9 -0.824 19.585 -2.358 1.00 0.83 C ATOM 167 CG2 ILE B 9 -1.275 17.127 -2.628 1.00 1.25 C ATOM 168 CD1 ILE B 9 0.333 19.613 -3.335 1.00 0.94 C ATOM 0 H ILE B 9 -3.304 20.539 -3.188 1.00 0.70 H new ATOM 0 HA ILE B 9 -1.745 18.787 -4.829 1.00 0.89 H new ATOM 0 HB ILE B 9 -2.669 18.581 -1.927 1.00 0.97 H new ATOM 0 HG12 ILE B 9 -1.299 20.566 -2.344 1.00 0.83 H new ATOM 0 HG13 ILE B 9 -0.436 19.404 -1.356 1.00 0.83 H new ATOM 0 HG21 ILE B 9 -0.833 16.959 -1.646 1.00 1.25 H new ATOM 0 HG22 ILE B 9 -2.053 16.385 -2.808 1.00 1.25 H new ATOM 0 HG23 ILE B 9 -0.504 17.037 -3.393 1.00 1.25 H new ATOM 0 HD11 ILE B 9 1.040 20.389 -3.040 1.00 0.94 H new ATOM 0 HD12 ILE B 9 0.835 18.645 -3.333 1.00 0.94 H new ATOM 0 HD13 ILE B 9 -0.041 19.825 -4.336 1.00 0.94 H new ATOM 180 N ASN B 10 -3.226 16.846 -5.350 1.00 1.26 N ATOM 181 CA ASN B 10 -4.116 15.748 -5.722 1.00 1.49 C ATOM 182 C ASN B 10 -4.130 14.678 -4.627 1.00 1.53 C ATOM 183 O ASN B 10 -3.142 13.979 -4.415 1.00 1.60 O ATOM 184 CB ASN B 10 -3.680 15.138 -7.063 1.00 1.65 C ATOM 185 CG ASN B 10 -4.620 14.049 -7.557 1.00 1.87 C ATOM 186 OD1 ASN B 10 -4.824 13.036 -6.900 1.00 1.91 O ATOM 187 ND2 ASN B 10 -5.197 14.247 -8.728 1.00 2.06 N ATOM 0 H ASN B 10 -2.366 16.897 -5.896 1.00 1.26 H new ATOM 0 HA ASN B 10 -5.126 16.142 -5.833 1.00 1.49 H new ATOM 0 HB2 ASN B 10 -3.622 15.927 -7.813 1.00 1.65 H new ATOM 0 HB3 ASN B 10 -2.677 14.724 -6.958 1.00 1.65 H new ATOM 0 HD21 ASN B 10 -5.832 13.546 -9.108 1.00 2.06 H new ATOM 0 HD22 ASN B 10 -5.007 15.101 -9.252 1.00 2.06 H new ATOM 194 N LEU B 11 -5.257 14.566 -3.934 1.00 1.56 N ATOM 195 CA LEU B 11 -5.409 13.588 -2.858 1.00 1.62 C ATOM 196 C LEU B 11 -5.881 12.234 -3.399 1.00 1.59 C ATOM 197 O LEU B 11 -5.728 11.206 -2.741 1.00 1.53 O ATOM 198 CB LEU B 11 -6.393 14.107 -1.806 1.00 1.70 C ATOM 199 CG LEU B 11 -5.983 15.416 -1.124 1.00 1.79 C ATOM 200 CD1 LEU B 11 -7.060 15.870 -0.153 1.00 1.92 C ATOM 201 CD2 LEU B 11 -4.653 15.248 -0.403 1.00 1.87 C ATOM 0 H LEU B 11 -6.083 15.142 -4.097 1.00 1.56 H new ATOM 0 HA LEU B 11 -4.433 13.445 -2.395 1.00 1.62 H new ATOM 0 HB2 LEU B 11 -7.365 14.250 -2.279 1.00 1.70 H new ATOM 0 HB3 LEU B 11 -6.521 13.341 -1.041 1.00 1.70 H new ATOM 0 HG LEU B 11 -5.865 16.181 -1.891 1.00 1.79 H new ATOM 0 HD11 LEU B 11 -6.752 16.801 0.322 1.00 1.92 H new ATOM 0 HD12 LEU B 11 -7.993 16.030 -0.693 1.00 1.92 H new ATOM 0 HD13 LEU B 11 -7.208 15.105 0.609 1.00 1.92 H new ATOM 0 HD21 LEU B 11 -4.377 16.188 0.076 1.00 1.87 H new ATOM 0 HD22 LEU B 11 -4.745 14.469 0.354 1.00 1.87 H new ATOM 0 HD23 LEU B 11 -3.883 14.967 -1.121 1.00 1.87 H new ATOM 213 N ILE B 12 -6.462 12.251 -4.596 1.00 1.67 N ATOM 214 CA ILE B 12 -6.970 11.062 -5.243 1.00 1.68 C ATOM 215 C ILE B 12 -5.867 10.029 -5.524 1.00 1.62 C ATOM 216 O ILE B 12 -6.016 8.858 -5.185 1.00 1.55 O ATOM 217 CB ILE B 12 -7.654 11.465 -6.559 1.00 1.84 C ATOM 218 CG1 ILE B 12 -8.781 12.472 -6.299 1.00 1.95 C ATOM 219 CG2 ILE B 12 -8.181 10.249 -7.272 1.00 1.88 C ATOM 220 CD1 ILE B 12 -9.867 11.957 -5.377 1.00 1.98 C ATOM 0 H ILE B 12 -6.591 13.103 -5.143 1.00 1.67 H new ATOM 0 HA ILE B 12 -7.683 10.590 -4.567 1.00 1.68 H new ATOM 0 HB ILE B 12 -6.913 11.944 -7.198 1.00 1.84 H new ATOM 0 HG12 ILE B 12 -8.353 13.378 -5.869 1.00 1.95 H new ATOM 0 HG13 ILE B 12 -9.230 12.753 -7.252 1.00 1.95 H new ATOM 0 HG21 ILE B 12 -8.662 10.552 -8.202 1.00 1.88 H new ATOM 0 HG22 ILE B 12 -7.356 9.572 -7.494 1.00 1.88 H new ATOM 0 HG23 ILE B 12 -8.907 9.741 -6.637 1.00 1.88 H new ATOM 0 HD11 ILE B 12 -10.626 12.727 -5.243 1.00 1.98 H new ATOM 0 HD12 ILE B 12 -10.324 11.069 -5.814 1.00 1.98 H new ATOM 0 HD13 ILE B 12 -9.433 11.704 -4.410 1.00 1.98 H new ATOM 232 N ILE B 13 -4.768 10.469 -6.143 1.00 1.66 N ATOM 233 CA ILE B 13 -3.649 9.574 -6.468 1.00 1.64 C ATOM 234 C ILE B 13 -3.144 8.813 -5.228 1.00 1.51 C ATOM 235 O ILE B 13 -3.216 7.583 -5.194 1.00 1.46 O ATOM 236 CB ILE B 13 -2.479 10.338 -7.136 1.00 1.74 C ATOM 237 CG1 ILE B 13 -2.927 10.929 -8.478 1.00 1.87 C ATOM 238 CG2 ILE B 13 -1.278 9.422 -7.330 1.00 1.75 C ATOM 239 CD1 ILE B 13 -1.870 11.778 -9.155 1.00 2.00 C ATOM 0 H ILE B 13 -4.627 11.438 -6.430 1.00 1.66 H new ATOM 0 HA ILE B 13 -4.034 8.845 -7.181 1.00 1.64 H new ATOM 0 HB ILE B 13 -2.181 11.155 -6.478 1.00 1.74 H new ATOM 0 HG12 ILE B 13 -3.210 10.116 -9.146 1.00 1.87 H new ATOM 0 HG13 ILE B 13 -3.819 11.535 -8.318 1.00 1.87 H new ATOM 0 HG21 ILE B 13 -0.468 9.979 -7.801 1.00 1.75 H new ATOM 0 HG22 ILE B 13 -0.946 9.047 -6.362 1.00 1.75 H new ATOM 0 HG23 ILE B 13 -1.559 8.583 -7.967 1.00 1.75 H new ATOM 0 HD11 ILE B 13 -2.260 12.161 -10.098 1.00 2.00 H new ATOM 0 HD12 ILE B 13 -1.604 12.613 -8.507 1.00 2.00 H new ATOM 0 HD13 ILE B 13 -0.985 11.172 -9.348 1.00 2.00 H new ATOM 251 N PRO B 14 -2.645 9.512 -4.176 1.00 1.48 N ATOM 252 CA PRO B 14 -2.171 8.850 -2.954 1.00 1.40 C ATOM 253 C PRO B 14 -3.246 7.944 -2.351 1.00 1.30 C ATOM 254 O PRO B 14 -2.955 6.828 -1.925 1.00 1.24 O ATOM 255 CB PRO B 14 -1.839 10.007 -1.999 1.00 1.42 C ATOM 256 CG PRO B 14 -2.475 11.214 -2.597 1.00 1.50 C ATOM 257 CD PRO B 14 -2.516 10.974 -4.079 1.00 1.56 C ATOM 0 HA PRO B 14 -1.315 8.203 -3.148 1.00 1.40 H new ATOM 0 HB2 PRO B 14 -2.227 9.814 -0.999 1.00 1.42 H new ATOM 0 HB3 PRO B 14 -0.761 10.139 -1.902 1.00 1.42 H new ATOM 0 HG2 PRO B 14 -3.479 11.363 -2.199 1.00 1.50 H new ATOM 0 HG3 PRO B 14 -1.903 12.112 -2.364 1.00 1.50 H new ATOM 0 HD2 PRO B 14 -3.357 11.485 -4.547 1.00 1.56 H new ATOM 0 HD3 PRO B 14 -1.612 11.333 -4.571 1.00 1.56 H new ATOM 265 N CYS B 15 -4.495 8.423 -2.351 1.00 1.31 N ATOM 266 CA CYS B 15 -5.620 7.645 -1.830 1.00 1.26 C ATOM 267 C CYS B 15 -5.782 6.337 -2.606 1.00 1.21 C ATOM 268 O CYS B 15 -5.885 5.266 -2.010 1.00 1.12 O ATOM 269 CB CYS B 15 -6.919 8.454 -1.905 1.00 1.33 C ATOM 270 SG CYS B 15 -8.393 7.539 -1.398 1.00 1.34 S ATOM 0 H CYS B 15 -4.750 9.345 -2.706 1.00 1.31 H new ATOM 0 HA CYS B 15 -5.408 7.411 -0.787 1.00 1.26 H new ATOM 0 HB2 CYS B 15 -6.820 9.338 -1.276 1.00 1.33 H new ATOM 0 HB3 CYS B 15 -7.057 8.805 -2.928 1.00 1.33 H new ATOM 0 HG CYS B 15 -9.436 8.309 -1.495 1.00 1.34 H new ATOM 276 N VAL B 16 -5.776 6.423 -3.935 1.00 1.29 N ATOM 277 CA VAL B 16 -5.897 5.258 -4.780 1.00 1.28 C ATOM 278 C VAL B 16 -4.722 4.300 -4.556 1.00 1.21 C ATOM 279 O VAL B 16 -4.916 3.095 -4.390 1.00 1.14 O ATOM 280 CB VAL B 16 -5.967 5.693 -6.255 1.00 1.41 C ATOM 281 CG1 VAL B 16 -5.727 4.523 -7.170 1.00 1.47 C ATOM 282 CG2 VAL B 16 -7.311 6.338 -6.558 1.00 1.50 C ATOM 0 H VAL B 16 -5.687 7.302 -4.445 1.00 1.29 H new ATOM 0 HA VAL B 16 -6.814 4.729 -4.521 1.00 1.28 H new ATOM 0 HB VAL B 16 -5.182 6.429 -6.429 1.00 1.41 H new ATOM 0 HG11 VAL B 16 -5.781 4.855 -8.207 1.00 1.47 H new ATOM 0 HG12 VAL B 16 -4.740 4.105 -6.974 1.00 1.47 H new ATOM 0 HG13 VAL B 16 -6.486 3.761 -6.993 1.00 1.47 H new ATOM 0 HG21 VAL B 16 -7.342 6.639 -7.605 1.00 1.50 H new ATOM 0 HG22 VAL B 16 -8.110 5.623 -6.362 1.00 1.50 H new ATOM 0 HG23 VAL B 16 -7.445 7.215 -5.924 1.00 1.50 H new ATOM 292 N LEU B 17 -3.505 4.847 -4.533 1.00 1.26 N ATOM 293 CA LEU B 17 -2.306 4.041 -4.314 1.00 1.24 C ATOM 294 C LEU B 17 -2.341 3.324 -2.959 1.00 1.12 C ATOM 295 O LEU B 17 -2.150 2.110 -2.900 1.00 1.06 O ATOM 296 CB LEU B 17 -1.045 4.904 -4.422 1.00 1.36 C ATOM 297 CG LEU B 17 -0.433 4.996 -5.825 1.00 1.50 C ATOM 298 CD1 LEU B 17 -0.057 3.612 -6.330 1.00 1.52 C ATOM 299 CD2 LEU B 17 -1.389 5.673 -6.796 1.00 1.55 C ATOM 0 H LEU B 17 -3.326 5.843 -4.663 1.00 1.26 H new ATOM 0 HA LEU B 17 -2.282 3.280 -5.094 1.00 1.24 H new ATOM 0 HB2 LEU B 17 -1.284 5.911 -4.081 1.00 1.36 H new ATOM 0 HB3 LEU B 17 -0.293 4.506 -3.741 1.00 1.36 H new ATOM 0 HG LEU B 17 0.470 5.604 -5.761 1.00 1.50 H new ATOM 0 HD11 LEU B 17 0.376 3.694 -7.327 1.00 1.52 H new ATOM 0 HD12 LEU B 17 0.671 3.163 -5.654 1.00 1.52 H new ATOM 0 HD13 LEU B 17 -0.948 2.985 -6.372 1.00 1.52 H new ATOM 0 HD21 LEU B 17 -0.929 5.725 -7.783 1.00 1.55 H new ATOM 0 HD22 LEU B 17 -2.314 5.099 -6.856 1.00 1.55 H new ATOM 0 HD23 LEU B 17 -1.610 6.681 -6.446 1.00 1.55 H new ATOM 311 N ILE B 18 -2.597 4.060 -1.873 1.00 1.09 N ATOM 312 CA ILE B 18 -2.655 3.436 -0.549 1.00 1.01 C ATOM 313 C ILE B 18 -3.801 2.423 -0.470 1.00 0.90 C ATOM 314 O ILE B 18 -3.656 1.365 0.141 1.00 0.83 O ATOM 315 CB ILE B 18 -2.727 4.466 0.611 1.00 1.04 C ATOM 316 CG1 ILE B 18 -4.004 5.306 0.568 1.00 1.06 C ATOM 317 CG2 ILE B 18 -1.502 5.368 0.589 1.00 1.16 C ATOM 318 CD1 ILE B 18 -5.144 4.698 1.350 1.00 1.02 C ATOM 0 H ILE B 18 -2.764 5.066 -1.882 1.00 1.09 H new ATOM 0 HA ILE B 18 -1.714 2.903 -0.418 1.00 1.01 H new ATOM 0 HB ILE B 18 -2.746 3.901 1.543 1.00 1.04 H new ATOM 0 HG12 ILE B 18 -3.791 6.300 0.962 1.00 1.06 H new ATOM 0 HG13 ILE B 18 -4.312 5.434 -0.470 1.00 1.06 H new ATOM 0 HG21 ILE B 18 -1.564 6.086 1.407 1.00 1.16 H new ATOM 0 HG22 ILE B 18 -0.603 4.763 0.704 1.00 1.16 H new ATOM 0 HG23 ILE B 18 -1.461 5.902 -0.360 1.00 1.16 H new ATOM 0 HD11 ILE B 18 -6.019 5.344 1.278 1.00 1.02 H new ATOM 0 HD12 ILE B 18 -5.383 3.716 0.941 1.00 1.02 H new ATOM 0 HD13 ILE B 18 -4.854 4.595 2.396 1.00 1.02 H new ATOM 330 N THR B 19 -4.928 2.730 -1.120 1.00 0.91 N ATOM 331 CA THR B 19 -6.070 1.815 -1.137 1.00 0.85 C ATOM 332 C THR B 19 -5.708 0.540 -1.897 1.00 0.79 C ATOM 333 O THR B 19 -5.949 -0.569 -1.421 1.00 0.72 O ATOM 334 CB THR B 19 -7.318 2.455 -1.788 1.00 0.94 C ATOM 335 OG1 THR B 19 -7.667 3.664 -1.103 1.00 1.03 O ATOM 336 CG2 THR B 19 -8.504 1.502 -1.758 1.00 0.92 C ATOM 0 H THR B 19 -5.072 3.598 -1.637 1.00 0.91 H new ATOM 0 HA THR B 19 -6.310 1.581 -0.100 1.00 0.85 H new ATOM 0 HB THR B 19 -7.074 2.677 -2.827 1.00 0.94 H new ATOM 0 HG1 THR B 19 -7.351 4.435 -1.618 1.00 1.03 H new ATOM 0 HG21 THR B 19 -9.367 1.980 -2.223 1.00 0.92 H new ATOM 0 HG22 THR B 19 -8.254 0.593 -2.305 1.00 0.92 H new ATOM 0 HG23 THR B 19 -8.742 1.250 -0.725 1.00 0.92 H new ATOM 344 N SER B 20 -5.102 0.712 -3.074 1.00 0.87 N ATOM 345 CA SER B 20 -4.676 -0.419 -3.901 1.00 0.86 C ATOM 346 C SER B 20 -3.695 -1.306 -3.141 1.00 0.82 C ATOM 347 O SER B 20 -3.898 -2.515 -3.039 1.00 0.75 O ATOM 348 CB SER B 20 -4.031 0.072 -5.201 1.00 1.01 C ATOM 349 OG SER B 20 -3.555 -1.013 -5.982 1.00 1.06 O ATOM 0 H SER B 20 -4.895 1.626 -3.476 1.00 0.87 H new ATOM 0 HA SER B 20 -5.562 -1.005 -4.147 1.00 0.86 H new ATOM 0 HB2 SER B 20 -4.758 0.646 -5.776 1.00 1.01 H new ATOM 0 HB3 SER B 20 -3.206 0.745 -4.968 1.00 1.01 H new ATOM 0 HG SER B 20 -3.150 -0.670 -6.806 1.00 1.06 H new ATOM 355 N LEU B 21 -2.644 -0.698 -2.586 1.00 0.88 N ATOM 356 CA LEU B 21 -1.651 -1.444 -1.815 1.00 0.90 C ATOM 357 C LEU B 21 -2.306 -2.153 -0.628 1.00 0.78 C ATOM 358 O LEU B 21 -2.039 -3.335 -0.379 1.00 0.77 O ATOM 359 CB LEU B 21 -0.530 -0.519 -1.329 1.00 1.01 C ATOM 360 CG LEU B 21 0.660 -0.369 -2.285 1.00 1.18 C ATOM 361 CD1 LEU B 21 1.298 -1.722 -2.555 1.00 1.22 C ATOM 362 CD2 LEU B 21 0.236 0.288 -3.591 1.00 1.24 C ATOM 0 H LEU B 21 -2.460 0.303 -2.656 1.00 0.88 H new ATOM 0 HA LEU B 21 -1.215 -2.198 -2.471 1.00 0.90 H new ATOM 0 HB2 LEU B 21 -0.952 0.469 -1.143 1.00 1.01 H new ATOM 0 HB3 LEU B 21 -0.162 -0.893 -0.374 1.00 1.01 H new ATOM 0 HG LEU B 21 1.397 0.277 -1.807 1.00 1.18 H new ATOM 0 HD11 LEU B 21 2.141 -1.598 -3.235 1.00 1.22 H new ATOM 0 HD12 LEU B 21 1.649 -2.152 -1.617 1.00 1.22 H new ATOM 0 HD13 LEU B 21 0.562 -2.388 -3.007 1.00 1.22 H new ATOM 0 HD21 LEU B 21 1.100 0.381 -4.249 1.00 1.24 H new ATOM 0 HD22 LEU B 21 -0.525 -0.324 -4.076 1.00 1.24 H new ATOM 0 HD23 LEU B 21 -0.171 1.278 -3.385 1.00 1.24 H new ATOM 374 N ALA B 22 -3.183 -1.441 0.088 1.00 0.73 N ATOM 375 CA ALA B 22 -3.878 -2.035 1.225 1.00 0.67 C ATOM 376 C ALA B 22 -4.655 -3.267 0.792 1.00 0.60 C ATOM 377 O ALA B 22 -4.429 -4.337 1.313 1.00 0.61 O ATOM 378 CB ALA B 22 -4.810 -1.040 1.898 1.00 0.70 C ATOM 0 H ALA B 22 -3.423 -0.467 -0.099 1.00 0.73 H new ATOM 0 HA ALA B 22 -3.120 -2.328 1.952 1.00 0.67 H new ATOM 0 HB1 ALA B 22 -5.309 -1.521 2.740 1.00 0.70 H new ATOM 0 HB2 ALA B 22 -4.234 -0.187 2.256 1.00 0.70 H new ATOM 0 HB3 ALA B 22 -5.556 -0.698 1.181 1.00 0.70 H new ATOM 384 N ILE B 23 -5.545 -3.117 -0.185 1.00 0.56 N ATOM 385 CA ILE B 23 -6.331 -4.252 -0.692 1.00 0.51 C ATOM 386 C ILE B 23 -5.417 -5.395 -1.157 1.00 0.50 C ATOM 387 O ILE B 23 -5.701 -6.561 -0.895 1.00 0.50 O ATOM 388 CB ILE B 23 -7.262 -3.824 -1.853 1.00 0.53 C ATOM 389 CG1 ILE B 23 -8.184 -2.681 -1.414 1.00 0.62 C ATOM 390 CG2 ILE B 23 -8.084 -5.005 -2.353 1.00 0.52 C ATOM 391 CD1 ILE B 23 -9.053 -3.011 -0.218 1.00 0.68 C ATOM 0 H ILE B 23 -5.744 -2.228 -0.643 1.00 0.56 H new ATOM 0 HA ILE B 23 -6.948 -4.606 0.134 1.00 0.51 H new ATOM 0 HB ILE B 23 -6.637 -3.470 -2.673 1.00 0.53 H new ATOM 0 HG12 ILE B 23 -7.575 -1.808 -1.177 1.00 0.62 H new ATOM 0 HG13 ILE B 23 -8.826 -2.405 -2.251 1.00 0.62 H new ATOM 0 HG21 ILE B 23 -8.730 -4.679 -3.168 1.00 0.52 H new ATOM 0 HG22 ILE B 23 -7.416 -5.788 -2.710 1.00 0.52 H new ATOM 0 HG23 ILE B 23 -8.695 -5.394 -1.539 1.00 0.52 H new ATOM 0 HD11 ILE B 23 -9.675 -2.150 0.028 1.00 0.68 H new ATOM 0 HD12 ILE B 23 -9.690 -3.863 -0.455 1.00 0.68 H new ATOM 0 HD13 ILE B 23 -8.420 -3.257 0.635 1.00 0.68 H new ATOM 403 N LEU B 24 -4.305 -5.063 -1.816 1.00 0.56 N ATOM 404 CA LEU B 24 -3.359 -6.089 -2.266 1.00 0.63 C ATOM 405 C LEU B 24 -2.833 -6.898 -1.074 1.00 0.67 C ATOM 406 O LEU B 24 -2.757 -8.122 -1.130 1.00 0.70 O ATOM 407 CB LEU B 24 -2.188 -5.458 -3.027 1.00 0.78 C ATOM 408 CG LEU B 24 -2.548 -4.837 -4.379 1.00 0.82 C ATOM 409 CD1 LEU B 24 -1.325 -4.191 -5.011 1.00 1.01 C ATOM 410 CD2 LEU B 24 -3.136 -5.886 -5.310 1.00 0.84 C ATOM 0 H LEU B 24 -4.039 -4.106 -2.048 1.00 0.56 H new ATOM 0 HA LEU B 24 -3.890 -6.760 -2.941 1.00 0.63 H new ATOM 0 HB2 LEU B 24 -1.740 -4.688 -2.399 1.00 0.78 H new ATOM 0 HB3 LEU B 24 -1.426 -6.221 -3.187 1.00 0.78 H new ATOM 0 HG LEU B 24 -3.299 -4.065 -4.213 1.00 0.82 H new ATOM 0 HD11 LEU B 24 -1.599 -3.755 -5.971 1.00 1.01 H new ATOM 0 HD12 LEU B 24 -0.945 -3.410 -4.353 1.00 1.01 H new ATOM 0 HD13 LEU B 24 -0.553 -4.945 -5.162 1.00 1.01 H new ATOM 0 HD21 LEU B 24 -3.386 -5.425 -6.266 1.00 0.84 H new ATOM 0 HD22 LEU B 24 -2.407 -6.681 -5.469 1.00 0.84 H new ATOM 0 HD23 LEU B 24 -4.037 -6.305 -4.863 1.00 0.84 H new ATOM 422 N VAL B 25 -2.490 -6.203 0.009 1.00 0.71 N ATOM 423 CA VAL B 25 -1.994 -6.859 1.227 1.00 0.80 C ATOM 424 C VAL B 25 -3.144 -7.461 2.057 1.00 0.77 C ATOM 425 O VAL B 25 -3.065 -8.589 2.543 1.00 0.86 O ATOM 426 CB VAL B 25 -1.217 -5.849 2.103 1.00 0.88 C ATOM 427 CG1 VAL B 25 -0.820 -6.461 3.438 1.00 0.98 C ATOM 428 CG2 VAL B 25 0.008 -5.337 1.363 1.00 0.98 C ATOM 0 H VAL B 25 -2.545 -5.186 0.072 1.00 0.71 H new ATOM 0 HA VAL B 25 -1.332 -7.666 0.912 1.00 0.80 H new ATOM 0 HB VAL B 25 -1.878 -5.007 2.309 1.00 0.88 H new ATOM 0 HG11 VAL B 25 -0.276 -5.724 4.029 1.00 0.98 H new ATOM 0 HG12 VAL B 25 -1.716 -6.769 3.978 1.00 0.98 H new ATOM 0 HG13 VAL B 25 -0.184 -7.329 3.265 1.00 0.98 H new ATOM 0 HG21 VAL B 25 0.544 -4.627 1.993 1.00 0.98 H new ATOM 0 HG22 VAL B 25 0.663 -6.174 1.121 1.00 0.98 H new ATOM 0 HG23 VAL B 25 -0.303 -4.842 0.443 1.00 0.98 H new ATOM 438 N PHE B 26 -4.193 -6.667 2.218 1.00 0.70 N ATOM 439 CA PHE B 26 -5.387 -7.023 2.990 1.00 0.73 C ATOM 440 C PHE B 26 -6.157 -8.204 2.390 1.00 0.74 C ATOM 441 O PHE B 26 -6.399 -9.206 3.058 1.00 0.86 O ATOM 442 CB PHE B 26 -6.300 -5.790 3.057 1.00 0.70 C ATOM 443 CG PHE B 26 -5.861 -4.751 4.062 1.00 0.76 C ATOM 444 CD1 PHE B 26 -4.519 -4.583 4.373 1.00 0.80 C ATOM 445 CD2 PHE B 26 -6.792 -3.937 4.688 1.00 0.86 C ATOM 446 CE1 PHE B 26 -4.114 -3.632 5.287 1.00 0.87 C ATOM 447 CE2 PHE B 26 -6.391 -2.983 5.605 1.00 0.93 C ATOM 448 CZ PHE B 26 -5.052 -2.831 5.906 1.00 0.91 C ATOM 0 H PHE B 26 -4.244 -5.734 1.808 1.00 0.70 H new ATOM 0 HA PHE B 26 -5.066 -7.335 3.984 1.00 0.73 H new ATOM 0 HB2 PHE B 26 -6.344 -5.330 2.070 1.00 0.70 H new ATOM 0 HB3 PHE B 26 -7.312 -6.113 3.303 1.00 0.70 H new ATOM 0 HD1 PHE B 26 -3.780 -5.207 3.892 1.00 0.80 H new ATOM 0 HD2 PHE B 26 -7.841 -4.049 4.457 1.00 0.86 H new ATOM 0 HE1 PHE B 26 -3.065 -3.515 5.517 1.00 0.87 H new ATOM 0 HE2 PHE B 26 -7.126 -2.356 6.087 1.00 0.93 H new ATOM 0 HZ PHE B 26 -4.740 -2.087 6.624 1.00 0.91 H new ATOM 458 N TYR B 27 -6.551 -8.069 1.130 1.00 0.64 N ATOM 459 CA TYR B 27 -7.304 -9.111 0.436 1.00 0.66 C ATOM 460 C TYR B 27 -6.385 -10.230 -0.057 1.00 0.69 C ATOM 461 O TYR B 27 -6.767 -11.401 -0.063 1.00 0.79 O ATOM 462 CB TYR B 27 -8.076 -8.506 -0.743 1.00 0.59 C ATOM 463 CG TYR B 27 -9.302 -7.705 -0.348 1.00 0.66 C ATOM 464 CD1 TYR B 27 -9.278 -6.833 0.734 1.00 0.71 C ATOM 465 CD2 TYR B 27 -10.485 -7.820 -1.069 1.00 0.77 C ATOM 466 CE1 TYR B 27 -10.397 -6.101 1.086 1.00 0.83 C ATOM 467 CE2 TYR B 27 -11.605 -7.089 -0.724 1.00 0.89 C ATOM 468 CZ TYR B 27 -11.556 -6.232 0.355 1.00 0.90 C ATOM 469 OH TYR B 27 -12.670 -5.501 0.701 1.00 1.04 O ATOM 0 H TYR B 27 -6.361 -7.243 0.563 1.00 0.64 H new ATOM 0 HA TYR B 27 -8.009 -9.544 1.145 1.00 0.66 H new ATOM 0 HB2 TYR B 27 -7.403 -7.861 -1.309 1.00 0.59 H new ATOM 0 HB3 TYR B 27 -8.383 -9.311 -1.411 1.00 0.59 H new ATOM 0 HD1 TYR B 27 -8.370 -6.725 1.309 1.00 0.71 H new ATOM 0 HD2 TYR B 27 -10.529 -8.492 -1.913 1.00 0.77 H new ATOM 0 HE1 TYR B 27 -10.362 -5.429 1.931 1.00 0.83 H new ATOM 0 HE2 TYR B 27 -12.515 -7.188 -1.297 1.00 0.89 H new ATOM 0 HH TYR B 27 -13.402 -5.709 0.084 1.00 1.04 H new ATOM 479 N LEU B 28 -5.175 -9.849 -0.472 1.00 0.66 N ATOM 480 CA LEU B 28 -4.175 -10.794 -0.973 1.00 0.75 C ATOM 481 C LEU B 28 -4.705 -11.618 -2.159 1.00 0.72 C ATOM 482 O LEU B 28 -4.839 -12.841 -2.069 1.00 0.82 O ATOM 483 CB LEU B 28 -3.700 -11.720 0.151 1.00 0.92 C ATOM 484 CG LEU B 28 -2.403 -12.469 -0.143 1.00 1.07 C ATOM 485 CD1 LEU B 28 -1.277 -11.481 -0.398 1.00 1.13 C ATOM 486 CD2 LEU B 28 -2.052 -13.402 1.006 1.00 1.25 C ATOM 0 H LEU B 28 -4.861 -8.878 -0.470 1.00 0.66 H new ATOM 0 HA LEU B 28 -3.328 -10.210 -1.333 1.00 0.75 H new ATOM 0 HB2 LEU B 28 -3.565 -11.129 1.057 1.00 0.92 H new ATOM 0 HB3 LEU B 28 -4.484 -12.448 0.359 1.00 0.92 H new ATOM 0 HG LEU B 28 -2.543 -13.075 -1.038 1.00 1.07 H new ATOM 0 HD11 LEU B 28 -0.356 -12.025 -0.607 1.00 1.13 H new ATOM 0 HD12 LEU B 28 -1.530 -10.854 -1.253 1.00 1.13 H new ATOM 0 HD13 LEU B 28 -1.136 -10.854 0.483 1.00 1.13 H new ATOM 0 HD21 LEU B 28 -1.124 -13.927 0.778 1.00 1.25 H new ATOM 0 HD22 LEU B 28 -1.925 -12.822 1.920 1.00 1.25 H new ATOM 0 HD23 LEU B 28 -2.854 -14.127 1.144 1.00 1.25 H new ATOM 498 N PRO B 29 -5.015 -10.957 -3.296 1.00 0.65 N ATOM 499 CA PRO B 29 -5.532 -11.634 -4.499 1.00 0.66 C ATOM 500 C PRO B 29 -4.471 -12.465 -5.232 1.00 0.84 C ATOM 501 O PRO B 29 -4.263 -12.310 -6.434 1.00 0.95 O ATOM 502 CB PRO B 29 -6.005 -10.473 -5.375 1.00 0.71 C ATOM 503 CG PRO B 29 -5.156 -9.322 -4.969 1.00 0.88 C ATOM 504 CD PRO B 29 -4.884 -9.501 -3.501 1.00 0.66 C ATOM 0 HA PRO B 29 -6.312 -12.354 -4.250 1.00 0.66 H new ATOM 0 HB2 PRO B 29 -5.883 -10.701 -6.434 1.00 0.71 H new ATOM 0 HB3 PRO B 29 -7.062 -10.261 -5.214 1.00 0.71 H new ATOM 0 HG2 PRO B 29 -4.227 -9.304 -5.538 1.00 0.88 H new ATOM 0 HG3 PRO B 29 -5.665 -8.377 -5.159 1.00 0.88 H new ATOM 0 HD2 PRO B 29 -3.889 -9.147 -3.232 1.00 0.66 H new ATOM 0 HD3 PRO B 29 -5.596 -8.945 -2.891 1.00 0.66 H new ATOM 512 N SER B 30 -3.808 -13.346 -4.493 1.00 0.98 N ATOM 513 CA SER B 30 -2.769 -14.211 -5.054 1.00 1.24 C ATOM 514 C SER B 30 -3.365 -15.299 -5.945 1.00 1.29 C ATOM 515 O SER B 30 -2.863 -15.569 -7.037 1.00 1.42 O ATOM 516 CB SER B 30 -1.959 -14.857 -3.928 1.00 1.48 C ATOM 517 OG SER B 30 -1.065 -15.838 -4.428 1.00 1.75 O ATOM 0 H SER B 30 -3.971 -13.483 -3.495 1.00 0.98 H new ATOM 0 HA SER B 30 -2.116 -13.589 -5.667 1.00 1.24 H new ATOM 0 HB2 SER B 30 -1.398 -14.089 -3.395 1.00 1.48 H new ATOM 0 HB3 SER B 30 -2.637 -15.314 -3.207 1.00 1.48 H new ATOM 0 HG SER B 30 -1.445 -16.730 -4.284 1.00 1.75 H new ATOM 523 N ASP B 31 -4.430 -15.930 -5.460 1.00 1.32 N ATOM 524 CA ASP B 31 -5.092 -17.005 -6.196 1.00 1.52 C ATOM 525 C ASP B 31 -6.612 -16.909 -6.062 1.00 1.53 C ATOM 526 O ASP B 31 -7.132 -16.640 -4.979 1.00 1.55 O ATOM 527 CB ASP B 31 -4.621 -18.369 -5.682 1.00 1.86 C ATOM 528 CG ASP B 31 -3.116 -18.532 -5.752 1.00 1.97 C ATOM 529 OD1 ASP B 31 -2.406 -17.963 -4.889 1.00 1.95 O ATOM 530 OD2 ASP B 31 -2.642 -19.199 -6.695 1.00 2.13 O ATOM 0 H ASP B 31 -4.855 -15.715 -4.558 1.00 1.32 H new ATOM 0 HA ASP B 31 -4.827 -16.901 -7.248 1.00 1.52 H new ATOM 0 HB2 ASP B 31 -4.949 -18.497 -4.650 1.00 1.86 H new ATOM 0 HB3 ASP B 31 -5.095 -19.157 -6.267 1.00 1.86 H new ATOM 535 N CYS B 32 -7.324 -17.121 -7.166 1.00 1.62 N ATOM 536 CA CYS B 32 -8.789 -17.046 -7.153 1.00 1.76 C ATOM 537 C CYS B 32 -9.429 -17.939 -8.223 1.00 2.08 C ATOM 538 O CYS B 32 -10.487 -18.527 -8.000 1.00 2.36 O ATOM 539 CB CYS B 32 -9.247 -15.598 -7.352 1.00 1.55 C ATOM 540 SG CYS B 32 -11.041 -15.380 -7.313 1.00 1.81 S ATOM 0 H CYS B 32 -6.918 -17.344 -8.075 1.00 1.62 H new ATOM 0 HA CYS B 32 -9.118 -17.409 -6.179 1.00 1.76 H new ATOM 0 HB2 CYS B 32 -8.799 -14.977 -6.576 1.00 1.55 H new ATOM 0 HB3 CYS B 32 -8.868 -15.237 -8.308 1.00 1.55 H new ATOM 0 HG CYS B 32 -11.622 -16.510 -7.587 1.00 1.81 H new ATOM 546 N GLY B 33 -8.788 -18.028 -9.383 1.00 2.10 N ATOM 547 CA GLY B 33 -9.312 -18.846 -10.470 1.00 2.46 C ATOM 548 C GLY B 33 -8.520 -18.652 -11.749 1.00 2.48 C ATOM 549 O GLY B 33 -9.081 -18.570 -12.840 1.00 2.70 O ATOM 0 H GLY B 33 -7.913 -17.549 -9.594 1.00 2.10 H new ATOM 0 HA2 GLY B 33 -9.285 -19.897 -10.181 1.00 2.46 H new ATOM 0 HA3 GLY B 33 -10.357 -18.591 -10.647 1.00 2.46 H new ATOM 553 N GLU B 34 -7.207 -18.552 -11.594 1.00 2.34 N ATOM 554 CA GLU B 34 -6.298 -18.333 -12.712 1.00 2.43 C ATOM 555 C GLU B 34 -4.992 -19.123 -12.552 1.00 2.49 C ATOM 556 O GLU B 34 -4.882 -19.988 -11.682 1.00 2.51 O ATOM 557 CB GLU B 34 -5.975 -16.833 -12.849 1.00 2.29 C ATOM 558 CG GLU B 34 -6.109 -16.005 -11.561 1.00 1.96 C ATOM 559 CD GLU B 34 -5.437 -16.624 -10.341 1.00 1.79 C ATOM 560 OE1 GLU B 34 -4.210 -16.461 -10.185 1.00 1.81 O ATOM 561 OE2 GLU B 34 -6.144 -17.289 -9.541 1.00 1.76 O ATOM 0 H GLU B 34 -6.741 -18.620 -10.689 1.00 2.34 H new ATOM 0 HA GLU B 34 -6.800 -18.688 -13.612 1.00 2.43 H new ATOM 0 HB2 GLU B 34 -4.955 -16.732 -13.220 1.00 2.29 H new ATOM 0 HB3 GLU B 34 -6.634 -16.405 -13.605 1.00 2.29 H new ATOM 0 HG2 GLU B 34 -5.683 -15.017 -11.733 1.00 1.96 H new ATOM 0 HG3 GLU B 34 -7.168 -15.862 -11.344 1.00 1.96 H new ATOM 568 N LYS B 35 -4.011 -18.802 -13.407 1.00 2.59 N ATOM 569 CA LYS B 35 -2.691 -19.454 -13.399 1.00 2.72 C ATOM 570 C LYS B 35 -2.792 -20.970 -13.633 1.00 2.97 C ATOM 571 O LYS B 35 -2.102 -21.730 -12.916 1.00 3.05 O ATOM 572 CB LYS B 35 -1.945 -19.166 -12.087 1.00 2.54 C ATOM 573 CG LYS B 35 -1.774 -17.682 -11.795 1.00 2.37 C ATOM 574 CD LYS B 35 -0.777 -17.430 -10.670 1.00 2.31 C ATOM 575 CE LYS B 35 -1.156 -18.154 -9.385 1.00 2.20 C ATOM 576 NZ LYS B 35 -2.393 -17.607 -8.762 1.00 1.96 N ATOM 577 OXT LYS B 35 -3.546 -21.381 -14.543 1.00 3.16 O ATOM 0 H LYS B 35 -4.109 -18.083 -14.124 1.00 2.59 H new ATOM 0 HA LYS B 35 -2.124 -19.030 -14.228 1.00 2.72 H new ATOM 0 HB2 LYS B 35 -2.486 -19.630 -11.262 1.00 2.54 H new ATOM 0 HB3 LYS B 35 -0.962 -19.635 -12.127 1.00 2.54 H new ATOM 0 HG2 LYS B 35 -1.438 -17.172 -12.698 1.00 2.37 H new ATOM 0 HG3 LYS B 35 -2.739 -17.252 -11.527 1.00 2.37 H new ATOM 0 HD2 LYS B 35 0.214 -17.754 -10.987 1.00 2.31 H new ATOM 0 HD3 LYS B 35 -0.715 -16.359 -10.476 1.00 2.31 H new ATOM 0 HE2 LYS B 35 -1.299 -19.213 -9.598 1.00 2.20 H new ATOM 0 HE3 LYS B 35 -0.333 -18.080 -8.674 1.00 2.20 H new ATOM 0 HZ1 LYS B 35 -2.823 -18.330 -8.151 1.00 1.96 H new ATOM 0 HZ2 LYS B 35 -2.154 -16.770 -8.192 1.00 1.96 H new ATOM 0 HZ3 LYS B 35 -3.067 -17.338 -9.507 1.00 1.96 H new TER 591 LYS B 35