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 62:sc= 1.29 USER MOD Set 2.1: B 7 TYR OH : rot 180:sc= 1.01 USER MOD Set 2.2: B 10 ASN : amide:sc= 0.805 X(o=1.8,f=2.3) USER MOD Single : B 1 ARG N :NH3+ 138:sc= 0.0107 (180deg=-0.0749) USER MOD Single : B 3 LYS NZ :NH3+ -116:sc= 0.729 (180deg=-1.31) USER MOD Single : B 8 THR OG1 : rot 47:sc= 0.0781 USER MOD Single : B 20 SER OG : rot 90:sc= 1.26 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 SER OG : rot 59:sc= 0.435 USER MOD Single : B 32 CYS SG : rot 29:sc= 0.223 USER MOD Single : B 35 LYS NZ :NH3+ -135:sc= 2.01 (180deg=-1.73) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 7.427 13.282 -11.774 1.00 1.43 N ATOM 2 CA ARG B 1 6.784 13.779 -13.022 1.00 1.34 C ATOM 3 C ARG B 1 7.290 15.176 -13.388 1.00 1.31 C ATOM 4 O ARG B 1 7.498 16.014 -12.513 1.00 1.27 O ATOM 5 CB ARG B 1 5.263 13.801 -12.826 1.00 1.09 C ATOM 6 CG ARG B 1 4.800 14.660 -11.658 1.00 0.85 C ATOM 7 CD ARG B 1 3.288 14.817 -11.657 1.00 0.69 C ATOM 8 NE ARG B 1 2.797 15.578 -10.507 1.00 0.59 N ATOM 9 CZ ARG B 1 2.978 16.871 -10.325 1.00 0.56 C ATOM 10 NH1 ARG B 1 3.662 17.582 -11.184 1.00 0.56 N ATOM 11 NH2 ARG B 1 2.464 17.456 -9.276 1.00 0.69 N ATOM 0 H1 ARG B 1 6.714 12.815 -11.178 1.00 1.43 H new ATOM 0 H2 ARG B 1 8.175 12.602 -12.016 1.00 1.43 H new ATOM 0 H3 ARG B 1 7.841 14.082 -11.255 1.00 1.43 H new ATOM 0 HA ARG B 1 7.043 13.109 -13.842 1.00 1.34 H new ATOM 0 HB2 ARG B 1 4.795 14.166 -13.740 1.00 1.09 H new ATOM 0 HB3 ARG B 1 4.912 12.780 -12.674 1.00 1.09 H new ATOM 0 HG2 ARG B 1 5.122 14.207 -10.720 1.00 0.85 H new ATOM 0 HG3 ARG B 1 5.270 15.642 -11.716 1.00 0.85 H new ATOM 0 HD2 ARG B 1 2.979 15.316 -12.576 1.00 0.69 H new ATOM 0 HD3 ARG B 1 2.825 13.830 -11.658 1.00 0.69 H new ATOM 0 HE ARG B 1 2.276 15.070 -9.793 1.00 0.59 H new ATOM 0 HH11 ARG B 1 4.064 17.137 -12.009 1.00 0.56 H new ATOM 0 HH12 ARG B 1 3.793 18.582 -11.029 1.00 0.56 H new ATOM 0 HH21 ARG B 1 1.925 16.912 -8.602 1.00 0.69 H new ATOM 0 HH22 ARG B 1 2.602 18.456 -9.131 1.00 0.69 H new ATOM 27 N ARG B 2 7.492 15.418 -14.679 1.00 1.43 N ATOM 28 CA ARG B 2 7.979 16.718 -15.143 1.00 1.44 C ATOM 29 C ARG B 2 6.850 17.756 -15.221 1.00 1.19 C ATOM 30 O ARG B 2 5.774 17.486 -15.758 1.00 1.13 O ATOM 31 CB ARG B 2 8.668 16.575 -16.506 1.00 1.69 C ATOM 32 CG ARG B 2 7.783 15.981 -17.591 1.00 1.75 C ATOM 33 CD ARG B 2 8.519 15.864 -18.921 1.00 2.05 C ATOM 34 NE ARG B 2 8.980 17.161 -19.426 1.00 2.08 N ATOM 35 CZ ARG B 2 8.184 18.127 -19.842 1.00 1.99 C ATOM 36 NH1 ARG B 2 6.884 17.972 -19.833 1.00 1.90 N ATOM 37 NH2 ARG B 2 8.694 19.251 -20.272 1.00 2.07 N ATOM 0 H ARG B 2 7.328 14.737 -15.421 1.00 1.43 H new ATOM 0 HA ARG B 2 8.705 17.076 -14.413 1.00 1.44 H new ATOM 0 HB2 ARG B 2 9.013 17.556 -16.831 1.00 1.69 H new ATOM 0 HB3 ARG B 2 9.552 15.948 -16.390 1.00 1.69 H new ATOM 0 HG2 ARG B 2 7.437 14.995 -17.279 1.00 1.75 H new ATOM 0 HG3 ARG B 2 6.898 16.604 -17.719 1.00 1.75 H new ATOM 0 HD2 ARG B 2 9.375 15.200 -18.801 1.00 2.05 H new ATOM 0 HD3 ARG B 2 7.860 15.405 -19.658 1.00 2.05 H new ATOM 0 HE ARG B 2 9.986 17.328 -19.458 1.00 2.08 H new ATOM 0 HH11 ARG B 2 6.477 17.097 -19.502 1.00 1.90 H new ATOM 0 HH12 ARG B 2 6.278 18.726 -20.157 1.00 1.90 H new ATOM 0 HH21 ARG B 2 9.706 19.380 -20.285 1.00 2.07 H new ATOM 0 HH22 ARG B 2 8.080 19.999 -20.594 1.00 2.07 H new ATOM 51 N LYS B 3 7.115 18.946 -14.685 1.00 1.12 N ATOM 52 CA LYS B 3 6.146 20.040 -14.688 1.00 0.91 C ATOM 53 C LYS B 3 6.824 21.337 -14.239 1.00 0.97 C ATOM 54 O LYS B 3 7.488 21.368 -13.204 1.00 1.10 O ATOM 55 CB LYS B 3 4.972 19.718 -13.755 1.00 0.74 C ATOM 56 CG LYS B 3 3.746 20.594 -13.974 1.00 0.57 C ATOM 57 CD LYS B 3 3.115 20.346 -15.338 1.00 0.62 C ATOM 58 CE LYS B 3 1.722 20.953 -15.441 1.00 0.59 C ATOM 59 NZ LYS B 3 1.728 22.432 -15.258 1.00 0.60 N ATOM 0 H LYS B 3 8.002 19.178 -14.239 1.00 1.12 H new ATOM 0 HA LYS B 3 5.764 20.165 -15.701 1.00 0.91 H new ATOM 0 HB2 LYS B 3 4.689 18.674 -13.892 1.00 0.74 H new ATOM 0 HB3 LYS B 3 5.303 19.826 -12.722 1.00 0.74 H new ATOM 0 HG2 LYS B 3 3.013 20.396 -13.192 1.00 0.57 H new ATOM 0 HG3 LYS B 3 4.028 21.643 -13.889 1.00 0.57 H new ATOM 0 HD2 LYS B 3 3.753 20.768 -16.115 1.00 0.62 H new ATOM 0 HD3 LYS B 3 3.057 19.273 -15.521 1.00 0.62 H new ATOM 0 HE2 LYS B 3 1.296 20.713 -16.415 1.00 0.59 H new ATOM 0 HE3 LYS B 3 1.075 20.500 -14.689 1.00 0.59 H new ATOM 0 HZ1 LYS B 3 1.192 22.678 -14.401 1.00 0.60 H new ATOM 0 HZ2 LYS B 3 2.708 22.766 -15.161 1.00 0.60 H new ATOM 0 HZ3 LYS B 3 1.288 22.886 -16.084 1.00 0.60 H new ATOM 73 N PRO B 4 6.683 22.420 -15.027 1.00 0.96 N ATOM 74 CA PRO B 4 7.299 23.731 -14.729 1.00 1.08 C ATOM 75 C PRO B 4 6.719 24.433 -13.487 1.00 1.07 C ATOM 76 O PRO B 4 6.322 25.596 -13.558 1.00 1.11 O ATOM 77 CB PRO B 4 7.003 24.566 -15.985 1.00 1.08 C ATOM 78 CG PRO B 4 6.578 23.587 -17.028 1.00 1.01 C ATOM 79 CD PRO B 4 5.939 22.448 -16.291 1.00 0.90 C ATOM 0 HA PRO B 4 8.358 23.610 -14.501 1.00 1.08 H new ATOM 0 HB2 PRO B 4 6.219 25.299 -15.793 1.00 1.08 H new ATOM 0 HB3 PRO B 4 7.886 25.120 -16.304 1.00 1.08 H new ATOM 0 HG2 PRO B 4 5.876 24.042 -17.727 1.00 1.01 H new ATOM 0 HG3 PRO B 4 7.432 23.244 -17.612 1.00 1.01 H new ATOM 0 HD2 PRO B 4 4.874 22.617 -16.130 1.00 0.90 H new ATOM 0 HD3 PRO B 4 6.034 21.509 -16.837 1.00 0.90 H new ATOM 87 N LEU B 5 6.693 23.723 -12.355 1.00 1.08 N ATOM 88 CA LEU B 5 6.187 24.264 -11.086 1.00 1.15 C ATOM 89 C LEU B 5 4.770 24.837 -11.217 1.00 1.03 C ATOM 90 O LEU B 5 4.482 25.931 -10.734 1.00 1.17 O ATOM 91 CB LEU B 5 7.139 25.325 -10.542 1.00 1.41 C ATOM 92 CG LEU B 5 8.508 24.795 -10.122 1.00 1.59 C ATOM 93 CD1 LEU B 5 9.335 25.909 -9.516 1.00 1.83 C ATOM 94 CD2 LEU B 5 8.359 23.644 -9.137 1.00 1.62 C ATOM 0 H LEU B 5 7.021 22.759 -12.291 1.00 1.08 H new ATOM 0 HA LEU B 5 6.134 23.433 -10.383 1.00 1.15 H new ATOM 0 HB2 LEU B 5 7.279 26.093 -11.303 1.00 1.41 H new ATOM 0 HB3 LEU B 5 6.672 25.808 -9.684 1.00 1.41 H new ATOM 0 HG LEU B 5 9.022 24.420 -11.007 1.00 1.59 H new ATOM 0 HD11 LEU B 5 10.309 25.519 -9.220 1.00 1.83 H new ATOM 0 HD12 LEU B 5 9.470 26.703 -10.250 1.00 1.83 H new ATOM 0 HD13 LEU B 5 8.823 26.308 -8.640 1.00 1.83 H new ATOM 0 HD21 LEU B 5 9.346 23.281 -8.850 1.00 1.62 H new ATOM 0 HD22 LEU B 5 7.828 23.990 -8.250 1.00 1.62 H new ATOM 0 HD23 LEU B 5 7.796 22.836 -9.604 1.00 1.62 H new ATOM 106 N PHE B 6 3.888 24.089 -11.871 1.00 0.83 N ATOM 107 CA PHE B 6 2.511 24.532 -12.061 1.00 0.80 C ATOM 108 C PHE B 6 1.537 23.344 -12.016 1.00 0.63 C ATOM 109 O PHE B 6 0.683 23.185 -12.892 1.00 0.64 O ATOM 110 CB PHE B 6 2.387 25.285 -13.393 1.00 0.84 C ATOM 111 CG PHE B 6 1.114 26.076 -13.536 1.00 0.97 C ATOM 112 CD1 PHE B 6 0.663 26.884 -12.503 1.00 1.13 C ATOM 113 CD2 PHE B 6 0.373 26.012 -14.705 1.00 1.02 C ATOM 114 CE1 PHE B 6 -0.505 27.610 -12.634 1.00 1.30 C ATOM 115 CE2 PHE B 6 -0.796 26.736 -14.840 1.00 1.20 C ATOM 116 CZ PHE B 6 -1.235 27.537 -13.804 1.00 1.33 C ATOM 0 H PHE B 6 4.100 23.178 -12.277 1.00 0.83 H new ATOM 0 HA PHE B 6 2.247 25.206 -11.246 1.00 0.80 H new ATOM 0 HB2 PHE B 6 3.236 25.961 -13.496 1.00 0.84 H new ATOM 0 HB3 PHE B 6 2.450 24.567 -14.211 1.00 0.84 H new ATOM 0 HD1 PHE B 6 1.231 26.946 -11.586 1.00 1.13 H new ATOM 0 HD2 PHE B 6 0.713 25.389 -15.519 1.00 1.02 H new ATOM 0 HE1 PHE B 6 -0.847 28.234 -11.822 1.00 1.30 H new ATOM 0 HE2 PHE B 6 -1.366 26.676 -15.755 1.00 1.20 H new ATOM 0 HZ PHE B 6 -2.147 28.105 -13.909 1.00 1.33 H new ATOM 126 N TYR B 7 1.679 22.513 -10.986 1.00 0.54 N ATOM 127 CA TYR B 7 0.824 21.346 -10.802 1.00 0.41 C ATOM 128 C TYR B 7 1.113 20.672 -9.460 1.00 0.42 C ATOM 129 O TYR B 7 2.208 20.151 -9.234 1.00 0.57 O ATOM 130 CB TYR B 7 1.030 20.344 -11.935 1.00 0.47 C ATOM 131 CG TYR B 7 -0.027 19.272 -11.993 1.00 0.41 C ATOM 132 CD1 TYR B 7 -1.373 19.593 -11.876 1.00 0.45 C ATOM 133 CD2 TYR B 7 0.321 17.944 -12.172 1.00 0.51 C ATOM 134 CE1 TYR B 7 -2.345 18.612 -11.935 1.00 0.51 C ATOM 135 CE2 TYR B 7 -0.642 16.956 -12.235 1.00 0.50 C ATOM 136 CZ TYR B 7 -1.974 17.295 -12.116 1.00 0.47 C ATOM 137 OH TYR B 7 -2.936 16.315 -12.180 1.00 0.56 O ATOM 0 H TYR B 7 2.386 22.630 -10.260 1.00 0.54 H new ATOM 0 HA TYR B 7 -0.212 21.684 -10.812 1.00 0.41 H new ATOM 0 HB2 TYR B 7 1.044 20.880 -12.884 1.00 0.47 H new ATOM 0 HB3 TYR B 7 2.006 19.874 -11.820 1.00 0.47 H new ATOM 0 HD1 TYR B 7 -1.664 20.624 -11.737 1.00 0.45 H new ATOM 0 HD2 TYR B 7 1.363 17.676 -12.264 1.00 0.51 H new ATOM 0 HE1 TYR B 7 -3.388 18.874 -11.840 1.00 0.51 H new ATOM 0 HE2 TYR B 7 -0.354 15.925 -12.377 1.00 0.50 H new ATOM 0 HH TYR B 7 -2.507 15.444 -12.311 1.00 0.56 H new ATOM 147 N THR B 8 0.125 20.691 -8.577 1.00 0.44 N ATOM 148 CA THR B 8 0.259 20.089 -7.249 1.00 0.61 C ATOM 149 C THR B 8 -0.096 18.595 -7.266 1.00 0.58 C ATOM 150 O THR B 8 -0.362 18.017 -8.321 1.00 0.70 O ATOM 151 CB THR B 8 -0.626 20.830 -6.215 1.00 0.77 C ATOM 152 OG1 THR B 8 -0.393 20.324 -4.892 1.00 1.00 O ATOM 153 CG2 THR B 8 -2.103 20.693 -6.564 1.00 0.80 C ATOM 0 H THR B 8 -0.784 21.118 -8.753 1.00 0.44 H new ATOM 0 HA THR B 8 1.304 20.187 -6.956 1.00 0.61 H new ATOM 0 HB THR B 8 -0.356 21.886 -6.244 1.00 0.77 H new ATOM 0 HG1 THR B 8 0.572 20.259 -4.732 1.00 1.00 H new ATOM 0 HG21 THR B 8 -2.703 21.222 -5.823 1.00 0.80 H new ATOM 0 HG22 THR B 8 -2.285 21.120 -7.550 1.00 0.80 H new ATOM 0 HG23 THR B 8 -2.379 19.639 -6.569 1.00 0.80 H new ATOM 161 N ILE B 9 -0.104 17.973 -6.095 1.00 0.50 N ATOM 162 CA ILE B 9 -0.433 16.556 -5.987 1.00 0.49 C ATOM 163 C ILE B 9 -1.931 16.354 -5.716 1.00 0.48 C ATOM 164 O ILE B 9 -2.479 16.863 -4.738 1.00 0.57 O ATOM 165 CB ILE B 9 0.413 15.859 -4.887 1.00 0.57 C ATOM 166 CG1 ILE B 9 0.017 14.386 -4.743 1.00 0.58 C ATOM 167 CG2 ILE B 9 0.288 16.582 -3.552 1.00 0.65 C ATOM 168 CD1 ILE B 9 0.355 13.545 -5.956 1.00 0.55 C ATOM 0 H ILE B 9 0.113 18.425 -5.207 1.00 0.50 H new ATOM 0 HA ILE B 9 -0.191 16.094 -6.944 1.00 0.49 H new ATOM 0 HB ILE B 9 1.457 15.904 -5.196 1.00 0.57 H new ATOM 0 HG12 ILE B 9 0.518 13.968 -3.870 1.00 0.58 H new ATOM 0 HG13 ILE B 9 -1.055 14.323 -4.555 1.00 0.58 H new ATOM 0 HG21 ILE B 9 0.892 16.070 -2.803 1.00 0.65 H new ATOM 0 HG22 ILE B 9 0.638 17.609 -3.660 1.00 0.65 H new ATOM 0 HG23 ILE B 9 -0.755 16.586 -3.237 1.00 0.65 H new ATOM 0 HD11 ILE B 9 0.046 12.514 -5.782 1.00 0.55 H new ATOM 0 HD12 ILE B 9 -0.167 13.938 -6.828 1.00 0.55 H new ATOM 0 HD13 ILE B 9 1.430 13.576 -6.132 1.00 0.55 H new ATOM 180 N ASN B 10 -2.591 15.609 -6.596 1.00 0.45 N ATOM 181 CA ASN B 10 -4.020 15.341 -6.448 1.00 0.50 C ATOM 182 C ASN B 10 -4.264 14.346 -5.313 1.00 0.54 C ATOM 183 O ASN B 10 -3.638 13.293 -5.266 1.00 0.54 O ATOM 184 CB ASN B 10 -4.592 14.791 -7.753 1.00 0.51 C ATOM 185 CG ASN B 10 -4.275 15.678 -8.940 1.00 0.49 C ATOM 186 OD1 ASN B 10 -4.637 16.848 -8.973 1.00 0.54 O ATOM 187 ND2 ASN B 10 -3.591 15.121 -9.923 1.00 0.48 N ATOM 0 H ASN B 10 -2.163 15.181 -7.417 1.00 0.45 H new ATOM 0 HA ASN B 10 -4.522 16.278 -6.206 1.00 0.50 H new ATOM 0 HB2 ASN B 10 -4.191 13.793 -7.931 1.00 0.51 H new ATOM 0 HB3 ASN B 10 -5.673 14.688 -7.658 1.00 0.51 H new ATOM 0 HD21 ASN B 10 -3.346 15.669 -10.748 1.00 0.48 H new ATOM 0 HD22 ASN B 10 -3.308 14.143 -9.857 1.00 0.48 H new ATOM 194 N LEU B 11 -5.175 14.690 -4.402 1.00 0.61 N ATOM 195 CA LEU B 11 -5.499 13.831 -3.249 1.00 0.68 C ATOM 196 C LEU B 11 -5.917 12.413 -3.669 1.00 0.65 C ATOM 197 O LEU B 11 -5.676 11.446 -2.943 1.00 0.67 O ATOM 198 CB LEU B 11 -6.610 14.463 -2.398 1.00 0.79 C ATOM 199 CG LEU B 11 -6.189 15.647 -1.513 1.00 0.87 C ATOM 200 CD1 LEU B 11 -4.996 15.274 -0.645 1.00 0.95 C ATOM 201 CD2 LEU B 11 -5.879 16.880 -2.351 1.00 0.86 C ATOM 0 H LEU B 11 -5.707 15.560 -4.436 1.00 0.61 H new ATOM 0 HA LEU B 11 -4.586 13.747 -2.659 1.00 0.68 H new ATOM 0 HB2 LEU B 11 -7.405 14.798 -3.064 1.00 0.79 H new ATOM 0 HB3 LEU B 11 -7.035 13.690 -1.758 1.00 0.79 H new ATOM 0 HG LEU B 11 -7.028 15.889 -0.860 1.00 0.87 H new ATOM 0 HD11 LEU B 11 -4.715 16.127 -0.027 1.00 0.95 H new ATOM 0 HD12 LEU B 11 -5.261 14.433 -0.004 1.00 0.95 H new ATOM 0 HD13 LEU B 11 -4.156 14.995 -1.281 1.00 0.95 H new ATOM 0 HD21 LEU B 11 -5.584 17.700 -1.696 1.00 0.86 H new ATOM 0 HD22 LEU B 11 -5.065 16.656 -3.041 1.00 0.86 H new ATOM 0 HD23 LEU B 11 -6.765 17.168 -2.917 1.00 0.86 H new ATOM 213 N ILE B 12 -6.548 12.295 -4.832 1.00 0.62 N ATOM 214 CA ILE B 12 -7.002 11.001 -5.338 1.00 0.62 C ATOM 215 C ILE B 12 -5.835 10.027 -5.603 1.00 0.55 C ATOM 216 O ILE B 12 -5.987 8.816 -5.432 1.00 0.56 O ATOM 217 CB ILE B 12 -7.849 11.173 -6.626 1.00 0.65 C ATOM 218 CG1 ILE B 12 -8.399 9.825 -7.104 1.00 0.71 C ATOM 219 CG2 ILE B 12 -7.035 11.839 -7.729 1.00 0.61 C ATOM 220 CD1 ILE B 12 -9.365 9.183 -6.130 1.00 0.81 C ATOM 0 H ILE B 12 -6.758 13.082 -5.446 1.00 0.62 H new ATOM 0 HA ILE B 12 -7.623 10.566 -4.555 1.00 0.62 H new ATOM 0 HB ILE B 12 -8.692 11.820 -6.386 1.00 0.65 H new ATOM 0 HG12 ILE B 12 -8.901 9.966 -8.061 1.00 0.71 H new ATOM 0 HG13 ILE B 12 -7.566 9.144 -7.279 1.00 0.71 H new ATOM 0 HG21 ILE B 12 -7.652 11.948 -8.621 1.00 0.61 H new ATOM 0 HG22 ILE B 12 -6.704 12.822 -7.394 1.00 0.61 H new ATOM 0 HG23 ILE B 12 -6.166 11.224 -7.962 1.00 0.61 H new ATOM 0 HD11 ILE B 12 -9.713 8.233 -6.535 1.00 0.81 H new ATOM 0 HD12 ILE B 12 -8.861 9.009 -5.179 1.00 0.81 H new ATOM 0 HD13 ILE B 12 -10.217 9.844 -5.974 1.00 0.81 H new ATOM 232 N ILE B 13 -4.679 10.552 -6.020 1.00 0.51 N ATOM 233 CA ILE B 13 -3.509 9.710 -6.312 1.00 0.48 C ATOM 234 C ILE B 13 -3.049 8.900 -5.081 1.00 0.49 C ATOM 235 O ILE B 13 -3.122 7.668 -5.095 1.00 0.49 O ATOM 236 CB ILE B 13 -2.334 10.545 -6.876 1.00 0.48 C ATOM 237 CG1 ILE B 13 -2.764 11.252 -8.166 1.00 0.49 C ATOM 238 CG2 ILE B 13 -1.119 9.662 -7.126 1.00 0.52 C ATOM 239 CD1 ILE B 13 -1.700 12.156 -8.753 1.00 0.52 C ATOM 0 H ILE B 13 -4.526 11.550 -6.163 1.00 0.51 H new ATOM 0 HA ILE B 13 -3.825 9.000 -7.076 1.00 0.48 H new ATOM 0 HB ILE B 13 -2.057 11.300 -6.140 1.00 0.48 H new ATOM 0 HG12 ILE B 13 -3.038 10.501 -8.907 1.00 0.49 H new ATOM 0 HG13 ILE B 13 -3.658 11.842 -7.965 1.00 0.49 H new ATOM 0 HG21 ILE B 13 -0.304 10.268 -7.522 1.00 0.52 H new ATOM 0 HG22 ILE B 13 -0.806 9.200 -6.190 1.00 0.52 H new ATOM 0 HG23 ILE B 13 -1.376 8.885 -7.845 1.00 0.52 H new ATOM 0 HD11 ILE B 13 -2.079 12.620 -9.664 1.00 0.52 H new ATOM 0 HD12 ILE B 13 -1.442 12.931 -8.031 1.00 0.52 H new ATOM 0 HD13 ILE B 13 -0.812 11.569 -8.988 1.00 0.52 H new ATOM 251 N PRO B 14 -2.591 9.553 -3.986 1.00 0.54 N ATOM 252 CA PRO B 14 -2.163 8.832 -2.781 1.00 0.58 C ATOM 253 C PRO B 14 -3.272 7.922 -2.250 1.00 0.58 C ATOM 254 O PRO B 14 -3.012 6.811 -1.796 1.00 0.59 O ATOM 255 CB PRO B 14 -1.844 9.944 -1.770 1.00 0.66 C ATOM 256 CG PRO B 14 -2.469 11.178 -2.327 1.00 0.65 C ATOM 257 CD PRO B 14 -2.458 11.008 -3.817 1.00 0.57 C ATOM 0 HA PRO B 14 -1.312 8.179 -2.975 1.00 0.58 H new ATOM 0 HB2 PRO B 14 -2.249 9.708 -0.786 1.00 0.66 H new ATOM 0 HB3 PRO B 14 -0.768 10.069 -1.650 1.00 0.66 H new ATOM 0 HG2 PRO B 14 -3.486 11.302 -1.956 1.00 0.65 H new ATOM 0 HG3 PRO B 14 -1.911 12.066 -2.031 1.00 0.65 H new ATOM 0 HD2 PRO B 14 -3.279 11.546 -4.290 1.00 0.57 H new ATOM 0 HD3 PRO B 14 -1.535 11.383 -4.259 1.00 0.57 H new ATOM 265 N CYS B 15 -4.515 8.400 -2.336 1.00 0.59 N ATOM 266 CA CYS B 15 -5.673 7.631 -1.884 1.00 0.62 C ATOM 267 C CYS B 15 -5.817 6.315 -2.656 1.00 0.57 C ATOM 268 O CYS B 15 -5.904 5.247 -2.049 1.00 0.58 O ATOM 269 CB CYS B 15 -6.953 8.457 -2.033 1.00 0.68 C ATOM 270 SG CYS B 15 -8.466 7.556 -1.618 1.00 0.78 S ATOM 0 H CYS B 15 -4.744 9.318 -2.716 1.00 0.59 H new ATOM 0 HA CYS B 15 -5.514 7.392 -0.833 1.00 0.62 H new ATOM 0 HB2 CYS B 15 -6.881 9.338 -1.395 1.00 0.68 H new ATOM 0 HB3 CYS B 15 -7.025 8.813 -3.061 1.00 0.68 H new ATOM 0 HG CYS B 15 -9.493 8.338 -1.773 1.00 0.78 H new ATOM 276 N VAL B 16 -5.842 6.385 -3.992 1.00 0.54 N ATOM 277 CA VAL B 16 -5.980 5.175 -4.804 1.00 0.53 C ATOM 278 C VAL B 16 -4.766 4.247 -4.643 1.00 0.50 C ATOM 279 O VAL B 16 -4.927 3.029 -4.541 1.00 0.51 O ATOM 280 CB VAL B 16 -6.241 5.487 -6.301 1.00 0.56 C ATOM 281 CG1 VAL B 16 -5.050 6.160 -6.955 1.00 0.55 C ATOM 282 CG2 VAL B 16 -6.624 4.222 -7.057 1.00 0.60 C ATOM 0 H VAL B 16 -5.770 7.252 -4.525 1.00 0.54 H new ATOM 0 HA VAL B 16 -6.861 4.654 -4.428 1.00 0.53 H new ATOM 0 HB VAL B 16 -7.076 6.186 -6.345 1.00 0.56 H new ATOM 0 HG11 VAL B 16 -5.275 6.361 -8.002 1.00 0.55 H new ATOM 0 HG12 VAL B 16 -4.836 7.099 -6.444 1.00 0.55 H new ATOM 0 HG13 VAL B 16 -4.181 5.505 -6.890 1.00 0.55 H new ATOM 0 HG21 VAL B 16 -6.802 4.464 -8.105 1.00 0.60 H new ATOM 0 HG22 VAL B 16 -5.814 3.496 -6.985 1.00 0.60 H new ATOM 0 HG23 VAL B 16 -7.530 3.799 -6.623 1.00 0.60 H new ATOM 292 N LEU B 17 -3.557 4.817 -4.595 1.00 0.50 N ATOM 293 CA LEU B 17 -2.344 4.016 -4.419 1.00 0.51 C ATOM 294 C LEU B 17 -2.353 3.288 -3.071 1.00 0.52 C ATOM 295 O LEU B 17 -2.172 2.072 -3.018 1.00 0.53 O ATOM 296 CB LEU B 17 -1.087 4.885 -4.537 1.00 0.55 C ATOM 297 CG LEU B 17 -0.503 5.006 -5.950 1.00 0.59 C ATOM 298 CD1 LEU B 17 -0.193 3.628 -6.511 1.00 0.63 C ATOM 299 CD2 LEU B 17 -1.450 5.757 -6.871 1.00 0.57 C ATOM 0 H LEU B 17 -3.394 5.821 -4.675 1.00 0.50 H new ATOM 0 HA LEU B 17 -2.327 3.271 -5.215 1.00 0.51 H new ATOM 0 HB2 LEU B 17 -1.321 5.885 -4.172 1.00 0.55 H new ATOM 0 HB3 LEU B 17 -0.320 4.477 -3.879 1.00 0.55 H new ATOM 0 HG LEU B 17 0.424 5.576 -5.887 1.00 0.59 H new ATOM 0 HD11 LEU B 17 0.221 3.728 -7.514 1.00 0.63 H new ATOM 0 HD12 LEU B 17 0.531 3.128 -5.868 1.00 0.63 H new ATOM 0 HD13 LEU B 17 -1.109 3.038 -6.554 1.00 0.63 H new ATOM 0 HD21 LEU B 17 -1.010 5.828 -7.866 1.00 0.57 H new ATOM 0 HD22 LEU B 17 -2.399 5.224 -6.931 1.00 0.57 H new ATOM 0 HD23 LEU B 17 -1.621 6.759 -6.478 1.00 0.57 H new ATOM 311 N ILE B 18 -2.586 4.030 -1.987 1.00 0.54 N ATOM 312 CA ILE B 18 -2.635 3.436 -0.651 1.00 0.58 C ATOM 313 C ILE B 18 -3.750 2.393 -0.558 1.00 0.56 C ATOM 314 O ILE B 18 -3.539 1.295 -0.040 1.00 0.58 O ATOM 315 CB ILE B 18 -2.825 4.507 0.444 1.00 0.64 C ATOM 316 CG1 ILE B 18 -1.572 5.381 0.527 1.00 0.69 C ATOM 317 CG2 ILE B 18 -3.120 3.861 1.794 1.00 0.71 C ATOM 318 CD1 ILE B 18 -1.665 6.476 1.561 1.00 0.79 C ATOM 0 H ILE B 18 -2.743 5.038 -2.008 1.00 0.54 H new ATOM 0 HA ILE B 18 -1.676 2.946 -0.483 1.00 0.58 H new ATOM 0 HB ILE B 18 -3.680 5.130 0.182 1.00 0.64 H new ATOM 0 HG12 ILE B 18 -0.713 4.749 0.755 1.00 0.69 H new ATOM 0 HG13 ILE B 18 -1.387 5.830 -0.449 1.00 0.69 H new ATOM 0 HG21 ILE B 18 -3.250 4.637 2.548 1.00 0.71 H new ATOM 0 HG22 ILE B 18 -4.032 3.269 1.722 1.00 0.71 H new ATOM 0 HG23 ILE B 18 -2.289 3.215 2.077 1.00 0.71 H new ATOM 0 HD11 ILE B 18 -0.741 7.054 1.563 1.00 0.79 H new ATOM 0 HD12 ILE B 18 -2.503 7.131 1.323 1.00 0.79 H new ATOM 0 HD13 ILE B 18 -1.819 6.035 2.546 1.00 0.79 H new ATOM 330 N THR B 19 -4.930 2.730 -1.084 1.00 0.55 N ATOM 331 CA THR B 19 -6.067 1.803 -1.074 1.00 0.56 C ATOM 332 C THR B 19 -5.727 0.518 -1.835 1.00 0.52 C ATOM 333 O THR B 19 -5.965 -0.586 -1.342 1.00 0.53 O ATOM 334 CB THR B 19 -7.331 2.439 -1.697 1.00 0.59 C ATOM 335 OG1 THR B 19 -7.661 3.652 -1.012 1.00 0.62 O ATOM 336 CG2 THR B 19 -8.516 1.485 -1.630 1.00 0.65 C ATOM 0 H THR B 19 -5.124 3.632 -1.520 1.00 0.55 H new ATOM 0 HA THR B 19 -6.274 1.568 -0.030 1.00 0.56 H new ATOM 0 HB THR B 19 -7.115 2.654 -2.743 1.00 0.59 H new ATOM 0 HG1 THR B 19 -6.924 4.291 -1.105 1.00 0.62 H new ATOM 0 HG21 THR B 19 -9.391 1.959 -2.075 1.00 0.65 H new ATOM 0 HG22 THR B 19 -8.280 0.572 -2.177 1.00 0.65 H new ATOM 0 HG23 THR B 19 -8.727 1.239 -0.589 1.00 0.65 H new ATOM 344 N SER B 20 -5.149 0.673 -3.029 1.00 0.52 N ATOM 345 CA SER B 20 -4.757 -0.474 -3.854 1.00 0.53 C ATOM 346 C SER B 20 -3.741 -1.344 -3.121 1.00 0.52 C ATOM 347 O SER B 20 -3.921 -2.558 -3.007 1.00 0.53 O ATOM 348 CB SER B 20 -4.162 -0.007 -5.185 1.00 0.55 C ATOM 349 OG SER B 20 -5.088 0.782 -5.912 1.00 0.58 O ATOM 0 H SER B 20 -4.942 1.580 -3.446 1.00 0.52 H new ATOM 0 HA SER B 20 -5.653 -1.062 -4.052 1.00 0.53 H new ATOM 0 HB2 SER B 20 -3.256 0.570 -4.999 1.00 0.55 H new ATOM 0 HB3 SER B 20 -3.872 -0.873 -5.780 1.00 0.55 H new ATOM 0 HG SER B 20 -4.983 1.724 -5.662 1.00 0.58 H new ATOM 355 N LEU B 21 -2.683 -0.715 -2.604 1.00 0.54 N ATOM 356 CA LEU B 21 -1.652 -1.437 -1.860 1.00 0.57 C ATOM 357 C LEU B 21 -2.259 -2.151 -0.649 1.00 0.54 C ATOM 358 O LEU B 21 -1.972 -3.330 -0.405 1.00 0.54 O ATOM 359 CB LEU B 21 -0.542 -0.483 -1.410 1.00 0.63 C ATOM 360 CG LEU B 21 0.625 -0.312 -2.392 1.00 0.69 C ATOM 361 CD1 LEU B 21 0.131 0.100 -3.772 1.00 0.67 C ATOM 362 CD2 LEU B 21 1.613 0.712 -1.858 1.00 0.76 C ATOM 0 H LEU B 21 -2.519 0.288 -2.687 1.00 0.54 H new ATOM 0 HA LEU B 21 -1.218 -2.186 -2.523 1.00 0.57 H new ATOM 0 HB2 LEU B 21 -0.983 0.496 -1.224 1.00 0.63 H new ATOM 0 HB3 LEU B 21 -0.144 -0.840 -0.460 1.00 0.63 H new ATOM 0 HG LEU B 21 1.127 -1.274 -2.490 1.00 0.69 H new ATOM 0 HD11 LEU B 21 0.982 0.213 -4.444 1.00 0.67 H new ATOM 0 HD12 LEU B 21 -0.540 -0.665 -4.162 1.00 0.67 H new ATOM 0 HD13 LEU B 21 -0.402 1.048 -3.700 1.00 0.67 H new ATOM 0 HD21 LEU B 21 2.437 0.825 -2.563 1.00 0.76 H new ATOM 0 HD22 LEU B 21 1.110 1.671 -1.731 1.00 0.76 H new ATOM 0 HD23 LEU B 21 2.002 0.376 -0.897 1.00 0.76 H new ATOM 374 N ALA B 22 -3.119 -1.446 0.094 1.00 0.54 N ATOM 375 CA ALA B 22 -3.771 -2.043 1.253 1.00 0.54 C ATOM 376 C ALA B 22 -4.584 -3.253 0.835 1.00 0.51 C ATOM 377 O ALA B 22 -4.358 -4.328 1.337 1.00 0.52 O ATOM 378 CB ALA B 22 -4.658 -1.047 1.983 1.00 0.58 C ATOM 0 H ALA B 22 -3.374 -0.475 -0.087 1.00 0.54 H new ATOM 0 HA ALA B 22 -2.986 -2.354 1.942 1.00 0.54 H new ATOM 0 HB1 ALA B 22 -5.124 -1.534 2.840 1.00 0.58 H new ATOM 0 HB2 ALA B 22 -4.055 -0.207 2.327 1.00 0.58 H new ATOM 0 HB3 ALA B 22 -5.432 -0.685 1.306 1.00 0.58 H new ATOM 384 N ILE B 23 -5.504 -3.074 -0.110 1.00 0.50 N ATOM 385 CA ILE B 23 -6.332 -4.184 -0.608 1.00 0.50 C ATOM 386 C ILE B 23 -5.462 -5.367 -1.058 1.00 0.51 C ATOM 387 O ILE B 23 -5.781 -6.521 -0.770 1.00 0.52 O ATOM 388 CB ILE B 23 -7.225 -3.722 -1.786 1.00 0.53 C ATOM 389 CG1 ILE B 23 -8.275 -2.723 -1.294 1.00 0.55 C ATOM 390 CG2 ILE B 23 -7.890 -4.910 -2.472 1.00 0.57 C ATOM 391 CD1 ILE B 23 -9.149 -2.162 -2.399 1.00 0.60 C ATOM 0 H ILE B 23 -5.699 -2.174 -0.549 1.00 0.50 H new ATOM 0 HA ILE B 23 -6.968 -4.509 0.215 1.00 0.50 H new ATOM 0 HB ILE B 23 -6.590 -3.228 -2.521 1.00 0.53 H new ATOM 0 HG12 ILE B 23 -8.909 -3.211 -0.554 1.00 0.55 H new ATOM 0 HG13 ILE B 23 -7.771 -1.899 -0.788 1.00 0.55 H new ATOM 0 HG21 ILE B 23 -8.510 -4.555 -3.295 1.00 0.57 H new ATOM 0 HG22 ILE B 23 -7.124 -5.582 -2.859 1.00 0.57 H new ATOM 0 HG23 ILE B 23 -8.512 -5.444 -1.753 1.00 0.57 H new ATOM 0 HD11 ILE B 23 -9.868 -1.462 -1.974 1.00 0.60 H new ATOM 0 HD12 ILE B 23 -8.526 -1.644 -3.128 1.00 0.60 H new ATOM 0 HD13 ILE B 23 -9.682 -2.976 -2.890 1.00 0.60 H new ATOM 403 N LEU B 24 -4.357 -5.068 -1.743 1.00 0.52 N ATOM 404 CA LEU B 24 -3.432 -6.104 -2.207 1.00 0.56 C ATOM 405 C LEU B 24 -2.887 -6.912 -1.020 1.00 0.56 C ATOM 406 O LEU B 24 -2.872 -8.143 -1.046 1.00 0.58 O ATOM 407 CB LEU B 24 -2.276 -5.468 -2.984 1.00 0.61 C ATOM 408 CG LEU B 24 -1.276 -6.450 -3.599 1.00 0.70 C ATOM 409 CD1 LEU B 24 -1.953 -7.309 -4.656 1.00 0.76 C ATOM 410 CD2 LEU B 24 -0.093 -5.701 -4.195 1.00 0.78 C ATOM 0 H LEU B 24 -4.081 -4.117 -1.989 1.00 0.52 H new ATOM 0 HA LEU B 24 -3.974 -6.781 -2.867 1.00 0.56 H new ATOM 0 HB2 LEU B 24 -2.692 -4.853 -3.782 1.00 0.61 H new ATOM 0 HB3 LEU B 24 -1.736 -4.798 -2.314 1.00 0.61 H new ATOM 0 HG LEU B 24 -0.906 -7.105 -2.810 1.00 0.70 H new ATOM 0 HD11 LEU B 24 -1.227 -8.001 -5.082 1.00 0.76 H new ATOM 0 HD12 LEU B 24 -2.767 -7.873 -4.200 1.00 0.76 H new ATOM 0 HD13 LEU B 24 -2.351 -6.670 -5.444 1.00 0.76 H new ATOM 0 HD21 LEU B 24 0.608 -6.414 -4.628 1.00 0.78 H new ATOM 0 HD22 LEU B 24 -0.446 -5.022 -4.971 1.00 0.78 H new ATOM 0 HD23 LEU B 24 0.407 -5.129 -3.413 1.00 0.78 H new ATOM 422 N VAL B 25 -2.454 -6.205 0.024 1.00 0.55 N ATOM 423 CA VAL B 25 -1.930 -6.853 1.233 1.00 0.57 C ATOM 424 C VAL B 25 -3.069 -7.416 2.101 1.00 0.54 C ATOM 425 O VAL B 25 -2.938 -8.465 2.732 1.00 0.56 O ATOM 426 CB VAL B 25 -1.102 -5.858 2.077 1.00 0.63 C ATOM 427 CG1 VAL B 25 -0.534 -6.529 3.321 1.00 0.68 C ATOM 428 CG2 VAL B 25 0.008 -5.251 1.237 1.00 0.69 C ATOM 0 H VAL B 25 -2.454 -5.186 0.060 1.00 0.55 H new ATOM 0 HA VAL B 25 -1.290 -7.673 0.906 1.00 0.57 H new ATOM 0 HB VAL B 25 -1.765 -5.058 2.407 1.00 0.63 H new ATOM 0 HG11 VAL B 25 0.043 -5.804 3.894 1.00 0.68 H new ATOM 0 HG12 VAL B 25 -1.351 -6.909 3.935 1.00 0.68 H new ATOM 0 HG13 VAL B 25 0.112 -7.355 3.026 1.00 0.68 H new ATOM 0 HG21 VAL B 25 0.583 -4.552 1.844 1.00 0.69 H new ATOM 0 HG22 VAL B 25 0.664 -6.042 0.875 1.00 0.69 H new ATOM 0 HG23 VAL B 25 -0.426 -4.722 0.388 1.00 0.69 H new ATOM 438 N PHE B 26 -4.175 -6.684 2.126 1.00 0.50 N ATOM 439 CA PHE B 26 -5.356 -7.024 2.890 1.00 0.50 C ATOM 440 C PHE B 26 -6.208 -8.067 2.168 1.00 0.48 C ATOM 441 O PHE B 26 -5.704 -9.076 1.678 1.00 0.50 O ATOM 442 CB PHE B 26 -6.180 -5.740 3.105 1.00 0.51 C ATOM 443 CG PHE B 26 -5.644 -4.812 4.168 1.00 0.56 C ATOM 444 CD1 PHE B 26 -4.278 -4.694 4.396 1.00 0.61 C ATOM 445 CD2 PHE B 26 -6.509 -4.047 4.934 1.00 0.64 C ATOM 446 CE1 PHE B 26 -3.791 -3.839 5.364 1.00 0.69 C ATOM 447 CE2 PHE B 26 -6.026 -3.190 5.905 1.00 0.71 C ATOM 448 CZ PHE B 26 -4.666 -3.087 6.121 1.00 0.72 C ATOM 0 H PHE B 26 -4.272 -5.816 1.600 1.00 0.50 H new ATOM 0 HA PHE B 26 -5.050 -7.452 3.845 1.00 0.50 H new ATOM 0 HB2 PHE B 26 -6.232 -5.197 2.161 1.00 0.51 H new ATOM 0 HB3 PHE B 26 -7.200 -6.020 3.368 1.00 0.51 H new ATOM 0 HD1 PHE B 26 -3.588 -5.280 3.807 1.00 0.61 H new ATOM 0 HD2 PHE B 26 -7.574 -4.121 4.770 1.00 0.64 H new ATOM 0 HE1 PHE B 26 -2.727 -3.759 5.529 1.00 0.69 H new ATOM 0 HE2 PHE B 26 -6.712 -2.601 6.495 1.00 0.71 H new ATOM 0 HZ PHE B 26 -4.288 -2.419 6.881 1.00 0.72 H new ATOM 458 N TYR B 27 -7.505 -7.773 2.109 1.00 0.49 N ATOM 459 CA TYR B 27 -8.523 -8.616 1.452 1.00 0.51 C ATOM 460 C TYR B 27 -8.239 -10.119 1.562 1.00 0.49 C ATOM 461 O TYR B 27 -8.307 -10.850 0.573 1.00 0.51 O ATOM 462 CB TYR B 27 -8.688 -8.202 -0.011 1.00 0.56 C ATOM 463 CG TYR B 27 -9.644 -7.044 -0.200 1.00 0.62 C ATOM 464 CD1 TYR B 27 -9.616 -5.944 0.651 1.00 0.61 C ATOM 465 CD2 TYR B 27 -10.581 -7.054 -1.226 1.00 0.76 C ATOM 466 CE1 TYR B 27 -10.492 -4.888 0.484 1.00 0.72 C ATOM 467 CE2 TYR B 27 -11.460 -6.002 -1.399 1.00 0.86 C ATOM 468 CZ TYR B 27 -11.411 -4.923 -0.542 1.00 0.83 C ATOM 469 OH TYR B 27 -12.286 -3.874 -0.712 1.00 0.96 O ATOM 0 H TYR B 27 -7.894 -6.926 2.523 1.00 0.49 H new ATOM 0 HA TYR B 27 -9.457 -8.448 1.988 1.00 0.51 H new ATOM 0 HB2 TYR B 27 -7.714 -7.930 -0.417 1.00 0.56 H new ATOM 0 HB3 TYR B 27 -9.045 -9.057 -0.585 1.00 0.56 H new ATOM 0 HD1 TYR B 27 -8.897 -5.915 1.456 1.00 0.61 H new ATOM 0 HD2 TYR B 27 -10.623 -7.898 -1.899 1.00 0.76 H new ATOM 0 HE1 TYR B 27 -10.456 -4.041 1.153 1.00 0.72 H new ATOM 0 HE2 TYR B 27 -12.182 -6.025 -2.202 1.00 0.86 H new ATOM 0 HH TYR B 27 -12.867 -4.054 -1.480 1.00 0.96 H new ATOM 479 N LEU B 28 -7.922 -10.573 2.772 1.00 0.49 N ATOM 480 CA LEU B 28 -7.628 -11.982 3.008 1.00 0.51 C ATOM 481 C LEU B 28 -8.864 -12.853 2.782 1.00 0.45 C ATOM 482 O LEU B 28 -9.929 -12.592 3.343 1.00 0.41 O ATOM 483 CB LEU B 28 -7.101 -12.183 4.433 1.00 0.59 C ATOM 484 CG LEU B 28 -5.809 -11.431 4.762 1.00 0.73 C ATOM 485 CD1 LEU B 28 -5.424 -11.650 6.216 1.00 0.85 C ATOM 486 CD2 LEU B 28 -4.683 -11.875 3.840 1.00 0.85 C ATOM 0 H LEU B 28 -7.862 -9.985 3.603 1.00 0.49 H new ATOM 0 HA LEU B 28 -6.862 -12.287 2.295 1.00 0.51 H new ATOM 0 HB2 LEU B 28 -7.873 -11.871 5.136 1.00 0.59 H new ATOM 0 HB3 LEU B 28 -6.934 -13.248 4.595 1.00 0.59 H new ATOM 0 HG LEU B 28 -5.980 -10.366 4.606 1.00 0.73 H new ATOM 0 HD11 LEU B 28 -4.503 -11.109 6.434 1.00 0.85 H new ATOM 0 HD12 LEU B 28 -6.222 -11.284 6.863 1.00 0.85 H new ATOM 0 HD13 LEU B 28 -5.271 -12.714 6.395 1.00 0.85 H new ATOM 0 HD21 LEU B 28 -3.773 -11.330 4.089 1.00 0.85 H new ATOM 0 HD22 LEU B 28 -4.511 -12.944 3.964 1.00 0.85 H new ATOM 0 HD23 LEU B 28 -4.958 -11.670 2.805 1.00 0.85 H new ATOM 498 N PRO B 29 -8.739 -13.905 1.956 1.00 0.52 N ATOM 499 CA PRO B 29 -9.851 -14.819 1.653 1.00 0.53 C ATOM 500 C PRO B 29 -10.215 -15.743 2.826 1.00 0.47 C ATOM 501 O PRO B 29 -10.426 -16.943 2.644 1.00 0.54 O ATOM 502 CB PRO B 29 -9.321 -15.636 0.473 1.00 0.68 C ATOM 503 CG PRO B 29 -7.840 -15.621 0.637 1.00 0.74 C ATOM 504 CD PRO B 29 -7.503 -14.286 1.245 1.00 0.66 C ATOM 0 HA PRO B 29 -10.771 -14.273 1.443 1.00 0.53 H new ATOM 0 HB2 PRO B 29 -9.711 -16.654 0.489 1.00 0.68 H new ATOM 0 HB3 PRO B 29 -9.618 -15.196 -0.479 1.00 0.68 H new ATOM 0 HG2 PRO B 29 -7.510 -16.437 1.280 1.00 0.74 H new ATOM 0 HG3 PRO B 29 -7.340 -15.750 -0.323 1.00 0.74 H new ATOM 0 HD2 PRO B 29 -6.655 -14.358 1.926 1.00 0.66 H new ATOM 0 HD3 PRO B 29 -7.238 -13.554 0.482 1.00 0.66 H new ATOM 512 N SER B 30 -10.298 -15.175 4.027 1.00 0.43 N ATOM 513 CA SER B 30 -10.645 -15.941 5.225 1.00 0.48 C ATOM 514 C SER B 30 -12.156 -16.173 5.313 1.00 0.44 C ATOM 515 O SER B 30 -12.793 -15.835 6.313 1.00 0.52 O ATOM 516 CB SER B 30 -10.157 -15.217 6.483 1.00 0.63 C ATOM 517 OG SER B 30 -10.835 -13.984 6.659 1.00 0.66 O ATOM 0 H SER B 30 -10.129 -14.184 4.198 1.00 0.43 H new ATOM 0 HA SER B 30 -10.151 -16.910 5.156 1.00 0.48 H new ATOM 0 HB2 SER B 30 -10.316 -15.851 7.356 1.00 0.63 H new ATOM 0 HB3 SER B 30 -9.084 -15.038 6.410 1.00 0.63 H new ATOM 0 HG SER B 30 -11.798 -14.148 6.735 1.00 0.66 H new ATOM 523 N ASP B 31 -12.725 -16.742 4.255 1.00 0.45 N ATOM 524 CA ASP B 31 -14.159 -17.017 4.192 1.00 0.55 C ATOM 525 C ASP B 31 -14.532 -18.243 5.048 1.00 0.54 C ATOM 526 O ASP B 31 -15.139 -19.204 4.571 1.00 0.64 O ATOM 527 CB ASP B 31 -14.574 -17.211 2.730 1.00 0.72 C ATOM 528 CG ASP B 31 -16.076 -17.271 2.552 1.00 0.89 C ATOM 529 OD1 ASP B 31 -16.772 -16.375 3.070 1.00 0.95 O ATOM 530 OD2 ASP B 31 -16.561 -18.221 1.898 1.00 1.03 O ATOM 0 H ASP B 31 -12.210 -17.025 3.421 1.00 0.45 H new ATOM 0 HA ASP B 31 -14.702 -16.166 4.604 1.00 0.55 H new ATOM 0 HB2 ASP B 31 -14.174 -16.393 2.131 1.00 0.72 H new ATOM 0 HB3 ASP B 31 -14.130 -18.131 2.350 1.00 0.72 H new ATOM 535 N CYS B 32 -14.160 -18.200 6.320 1.00 0.50 N ATOM 536 CA CYS B 32 -14.443 -19.295 7.243 1.00 0.56 C ATOM 537 C CYS B 32 -15.091 -18.774 8.525 1.00 0.70 C ATOM 538 O CYS B 32 -14.579 -17.859 9.169 1.00 0.77 O ATOM 539 CB CYS B 32 -13.154 -20.048 7.582 1.00 0.58 C ATOM 540 SG CYS B 32 -11.899 -19.028 8.391 1.00 0.67 S ATOM 0 H CYS B 32 -13.660 -17.416 6.739 1.00 0.50 H new ATOM 0 HA CYS B 32 -15.140 -19.977 6.756 1.00 0.56 H new ATOM 0 HB2 CYS B 32 -13.397 -20.890 8.230 1.00 0.58 H new ATOM 0 HB3 CYS B 32 -12.735 -20.462 6.665 1.00 0.58 H new ATOM 0 HG CYS B 32 -12.479 -18.085 9.073 1.00 0.67 H new ATOM 546 N GLY B 33 -16.221 -19.366 8.886 1.00 0.80 N ATOM 547 CA GLY B 33 -16.930 -18.954 10.086 1.00 0.97 C ATOM 548 C GLY B 33 -18.303 -19.591 10.178 1.00 1.08 C ATOM 549 O GLY B 33 -18.446 -20.793 9.969 1.00 1.00 O ATOM 0 H GLY B 33 -16.662 -20.127 8.369 1.00 0.80 H new ATOM 0 HA2 GLY B 33 -16.345 -19.225 10.965 1.00 0.97 H new ATOM 0 HA3 GLY B 33 -17.032 -17.869 10.093 1.00 0.97 H new ATOM 553 N GLU B 34 -19.317 -18.786 10.481 1.00 1.30 N ATOM 554 CA GLU B 34 -20.693 -19.277 10.594 1.00 1.46 C ATOM 555 C GLU B 34 -21.314 -19.528 9.208 1.00 1.46 C ATOM 556 O GLU B 34 -22.444 -19.114 8.942 1.00 1.68 O ATOM 557 CB GLU B 34 -21.555 -18.268 11.371 1.00 1.74 C ATOM 558 CG GLU B 34 -21.021 -17.909 12.755 1.00 1.84 C ATOM 559 CD GLU B 34 -19.881 -16.900 12.723 1.00 1.79 C ATOM 560 OE1 GLU B 34 -19.500 -16.458 11.615 1.00 1.65 O ATOM 561 OE2 GLU B 34 -19.368 -16.553 13.806 1.00 1.93 O ATOM 0 H GLU B 34 -19.214 -17.786 10.654 1.00 1.30 H new ATOM 0 HA GLU B 34 -20.665 -20.224 11.134 1.00 1.46 H new ATOM 0 HB2 GLU B 34 -21.642 -17.355 10.782 1.00 1.74 H new ATOM 0 HB3 GLU B 34 -22.560 -18.676 11.478 1.00 1.74 H new ATOM 0 HG2 GLU B 34 -21.836 -17.506 13.357 1.00 1.84 H new ATOM 0 HG3 GLU B 34 -20.678 -18.817 13.250 1.00 1.84 H new ATOM 568 N LYS B 35 -20.566 -20.206 8.336 1.00 1.29 N ATOM 569 CA LYS B 35 -21.023 -20.517 6.976 1.00 1.38 C ATOM 570 C LYS B 35 -20.059 -21.480 6.269 1.00 1.30 C ATOM 571 O LYS B 35 -20.372 -21.913 5.137 1.00 1.54 O ATOM 572 CB LYS B 35 -21.188 -19.224 6.150 1.00 1.44 C ATOM 573 CG LYS B 35 -20.051 -18.210 6.302 1.00 1.31 C ATOM 574 CD LYS B 35 -18.740 -18.708 5.706 1.00 1.11 C ATOM 575 CE LYS B 35 -18.878 -19.009 4.223 1.00 1.15 C ATOM 576 NZ LYS B 35 -17.661 -19.666 3.678 1.00 1.01 N ATOM 577 OXT LYS B 35 -18.985 -21.771 6.844 1.00 1.10 O ATOM 0 H LYS B 35 -19.631 -20.554 8.549 1.00 1.29 H new ATOM 0 HA LYS B 35 -21.992 -21.009 7.057 1.00 1.38 H new ATOM 0 HB2 LYS B 35 -21.277 -19.492 5.097 1.00 1.44 H new ATOM 0 HB3 LYS B 35 -22.124 -18.744 6.437 1.00 1.44 H new ATOM 0 HG2 LYS B 35 -20.335 -17.276 5.817 1.00 1.31 H new ATOM 0 HG3 LYS B 35 -19.905 -17.989 7.359 1.00 1.31 H new ATOM 0 HD2 LYS B 35 -17.964 -17.957 5.855 1.00 1.11 H new ATOM 0 HD3 LYS B 35 -18.419 -19.607 6.232 1.00 1.11 H new ATOM 0 HE2 LYS B 35 -19.742 -19.653 4.062 1.00 1.15 H new ATOM 0 HE3 LYS B 35 -19.065 -18.083 3.680 1.00 1.15 H new ATOM 0 HZ1 LYS B 35 -17.403 -19.224 2.773 1.00 1.01 H new ATOM 0 HZ2 LYS B 35 -16.876 -19.557 4.352 1.00 1.01 H new ATOM 0 HZ3 LYS B 35 -17.850 -20.677 3.527 1.00 1.01 H new TER 591 LYS B 35