USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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: A 29 HIS :FLIP no HE2:sc= -2.41! F(o=-2.8,f=-1.9!) USER MOD Set 1.2: A 38 LYS NZ :NH3+ 152:sc= 0.478 (180deg=-0.093) USER MOD Single : A 1 GLY N :NH3+ -171:sc= -0.0338 (180deg=-0.127) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0877 K(o=-0.088,f=-1.5!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0656 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -122:sc= -0.0371 (180deg=-0.256) USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.214) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= -0.225 K(o=-0.23,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.593 1.452 12.790 1.00 0.00 N ATOM 2 CA GLY A 1 -26.045 2.831 12.666 1.00 0.00 C ATOM 3 C GLY A 1 -25.564 3.140 11.264 1.00 0.00 C ATOM 4 O GLY A 1 -25.563 4.297 10.842 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.046 1.341 13.720 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.296 1.289 12.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.821 0.762 12.696 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.813 3.551 12.950 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.218 2.954 13.366 1.00 0.00 H new ATOM 10 N LYS A 2 -25.153 2.106 10.538 1.00 0.00 N ATOM 11 CA LYS A 2 -24.665 2.274 9.175 1.00 0.00 C ATOM 12 C LYS A 2 -25.722 1.845 8.163 1.00 0.00 C ATOM 13 O LYS A 2 -26.045 0.663 8.050 1.00 0.00 O ATOM 14 CB LYS A 2 -23.383 1.463 8.963 1.00 0.00 C ATOM 15 CG LYS A 2 -22.414 1.538 10.132 1.00 0.00 C ATOM 16 CD LYS A 2 -22.742 0.503 11.198 1.00 0.00 C ATOM 17 CE LYS A 2 -21.565 -0.423 11.460 1.00 0.00 C ATOM 18 NZ LYS A 2 -21.655 -1.678 10.662 1.00 0.00 N ATOM 0 H LYS A 2 -25.148 1.142 10.871 1.00 0.00 H new ATOM 0 HA LYS A 2 -24.447 3.331 9.023 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -23.648 0.420 8.788 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.882 1.820 8.063 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -21.397 1.382 9.773 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.448 2.536 10.570 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -23.021 1.008 12.123 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -23.604 -0.084 10.883 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -20.636 0.094 11.219 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -21.527 -0.670 12.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.834 -2.281 10.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -22.529 -2.185 10.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -21.666 -1.445 9.649 1.00 0.00 H new ATOM 32 N ILE A 3 -26.258 2.814 7.426 1.00 0.00 N ATOM 33 CA ILE A 3 -27.277 2.535 6.423 1.00 0.00 C ATOM 34 C ILE A 3 -26.640 2.164 5.085 1.00 0.00 C ATOM 35 O ILE A 3 -26.960 1.128 4.504 1.00 0.00 O ATOM 36 CB ILE A 3 -28.237 3.731 6.210 1.00 0.00 C ATOM 37 CG1 ILE A 3 -28.119 4.754 7.348 1.00 0.00 C ATOM 38 CG2 ILE A 3 -29.666 3.232 6.099 1.00 0.00 C ATOM 39 CD1 ILE A 3 -29.141 5.869 7.275 1.00 0.00 C ATOM 0 H ILE A 3 -26.003 3.798 7.506 1.00 0.00 H new ATOM 0 HA ILE A 3 -27.856 1.693 6.802 1.00 0.00 H new ATOM 0 HB ILE A 3 -27.956 4.231 5.283 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -28.226 4.237 8.302 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -27.119 5.188 7.332 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -30.336 4.078 5.949 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -29.748 2.550 5.253 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -29.941 2.709 7.015 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -28.995 6.552 8.112 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -29.020 6.412 6.338 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -30.145 5.446 7.323 1.00 0.00 H new ATOM 51 N PRO A 4 -25.724 3.010 4.576 1.00 0.00 N ATOM 52 CA PRO A 4 -25.044 2.763 3.301 1.00 0.00 C ATOM 53 C PRO A 4 -24.111 1.557 3.370 1.00 0.00 C ATOM 54 O PRO A 4 -22.890 1.695 3.291 1.00 0.00 O ATOM 55 CB PRO A 4 -24.239 4.051 3.056 1.00 0.00 C ATOM 56 CG PRO A 4 -24.785 5.053 4.016 1.00 0.00 C ATOM 57 CD PRO A 4 -25.281 4.268 5.194 1.00 0.00 C ATOM 0 HA PRO A 4 -25.752 2.536 2.504 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -23.175 3.886 3.224 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -24.350 4.393 2.027 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -24.016 5.765 4.317 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -25.592 5.629 3.563 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -24.495 4.103 5.931 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -26.097 4.778 5.706 1.00 0.00 H new ATOM 65 N VAL A 5 -24.695 0.372 3.523 1.00 0.00 N ATOM 66 CA VAL A 5 -23.924 -0.858 3.606 1.00 0.00 C ATOM 67 C VAL A 5 -23.000 -1.015 2.403 1.00 0.00 C ATOM 68 O VAL A 5 -21.898 -1.551 2.520 1.00 0.00 O ATOM 69 CB VAL A 5 -24.847 -2.088 3.696 1.00 0.00 C ATOM 70 CG1 VAL A 5 -24.053 -3.308 4.111 1.00 0.00 C ATOM 71 CG2 VAL A 5 -25.991 -1.836 4.668 1.00 0.00 C ATOM 0 H VAL A 5 -25.704 0.241 3.592 1.00 0.00 H new ATOM 0 HA VAL A 5 -23.322 -0.794 4.512 1.00 0.00 H new ATOM 0 HB VAL A 5 -25.276 -2.270 2.711 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -24.716 -4.171 4.171 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -23.272 -3.501 3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -23.598 -3.132 5.086 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.629 -2.718 4.715 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.587 -1.627 5.659 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -26.577 -0.982 4.327 1.00 0.00 H new ATOM 81 N LYS A 6 -23.455 -0.540 1.249 1.00 0.00 N ATOM 82 CA LYS A 6 -22.666 -0.625 0.027 1.00 0.00 C ATOM 83 C LYS A 6 -21.384 0.190 0.156 1.00 0.00 C ATOM 84 O LYS A 6 -20.345 -0.179 -0.389 1.00 0.00 O ATOM 85 CB LYS A 6 -23.481 -0.132 -1.170 1.00 0.00 C ATOM 86 CG LYS A 6 -24.038 1.271 -0.990 1.00 0.00 C ATOM 87 CD LYS A 6 -23.163 2.309 -1.673 1.00 0.00 C ATOM 88 CE LYS A 6 -23.720 2.708 -3.030 1.00 0.00 C ATOM 89 NZ LYS A 6 -22.686 2.642 -4.100 1.00 0.00 N ATOM 0 H LYS A 6 -24.365 -0.093 1.135 1.00 0.00 H new ATOM 0 HA LYS A 6 -22.400 -1.670 -0.134 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.853 -0.153 -2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -24.306 -0.822 -1.346 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -25.047 1.318 -1.399 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -24.114 1.500 0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -23.083 3.192 -1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -22.155 1.912 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -24.551 2.051 -3.288 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -24.120 3.721 -2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -23.108 2.922 -5.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -21.904 3.288 -3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -22.322 1.670 -4.172 1.00 0.00 H new ATOM 103 N ALA A 7 -21.468 1.298 0.884 1.00 0.00 N ATOM 104 CA ALA A 7 -20.314 2.162 1.091 1.00 0.00 C ATOM 105 C ALA A 7 -19.204 1.417 1.821 1.00 0.00 C ATOM 106 O ALA A 7 -18.052 1.415 1.386 1.00 0.00 O ATOM 107 CB ALA A 7 -20.717 3.407 1.866 1.00 0.00 C ATOM 0 H ALA A 7 -22.323 1.618 1.340 1.00 0.00 H new ATOM 0 HA ALA A 7 -19.935 2.466 0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -19.844 4.043 2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.475 3.955 1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -21.122 3.117 2.836 1.00 0.00 H new ATOM 113 N ILE A 8 -19.559 0.780 2.931 1.00 0.00 N ATOM 114 CA ILE A 8 -18.596 0.024 3.722 1.00 0.00 C ATOM 115 C ILE A 8 -18.010 -1.124 2.914 1.00 0.00 C ATOM 116 O ILE A 8 -16.800 -1.350 2.919 1.00 0.00 O ATOM 117 CB ILE A 8 -19.239 -0.542 5.003 1.00 0.00 C ATOM 118 CG1 ILE A 8 -20.088 0.528 5.695 1.00 0.00 C ATOM 119 CG2 ILE A 8 -18.166 -1.068 5.943 1.00 0.00 C ATOM 120 CD1 ILE A 8 -21.515 0.089 5.948 1.00 0.00 C ATOM 0 H ILE A 8 -20.508 0.772 3.304 1.00 0.00 H new ATOM 0 HA ILE A 8 -17.801 0.716 4.000 1.00 0.00 H new ATOM 0 HB ILE A 8 -19.893 -1.370 4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -19.623 0.793 6.645 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.096 1.429 5.081 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -18.634 -1.465 6.844 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.604 -1.860 5.447 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -17.489 -0.257 6.213 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -22.061 0.893 6.440 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -21.996 -0.149 4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -21.516 -0.794 6.587 1.00 0.00 H new ATOM 132 N LYS A 9 -18.880 -1.846 2.218 1.00 0.00 N ATOM 133 CA LYS A 9 -18.456 -2.976 1.398 1.00 0.00 C ATOM 134 C LYS A 9 -17.463 -2.530 0.331 1.00 0.00 C ATOM 135 O LYS A 9 -16.519 -3.253 0.008 1.00 0.00 O ATOM 136 CB LYS A 9 -19.668 -3.640 0.741 1.00 0.00 C ATOM 137 CG LYS A 9 -20.516 -4.452 1.707 1.00 0.00 C ATOM 138 CD LYS A 9 -20.925 -5.788 1.104 1.00 0.00 C ATOM 139 CE LYS A 9 -20.132 -6.938 1.703 1.00 0.00 C ATOM 140 NZ LYS A 9 -18.936 -7.275 0.886 1.00 0.00 N ATOM 0 H LYS A 9 -19.885 -1.669 2.205 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.963 -3.700 2.047 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -20.290 -2.870 0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -19.324 -4.291 -0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -19.958 -4.623 2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -21.407 -3.885 1.975 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -21.989 -5.953 1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -20.772 -5.763 0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.819 -6.675 2.713 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.773 -7.816 1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -18.424 -8.064 1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.236 -7.551 -0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -18.311 -6.446 0.827 1.00 0.00 H new ATOM 154 N GLN A 10 -17.679 -1.338 -0.206 1.00 0.00 N ATOM 155 CA GLN A 10 -16.801 -0.792 -1.234 1.00 0.00 C ATOM 156 C GLN A 10 -15.469 -0.362 -0.630 1.00 0.00 C ATOM 157 O GLN A 10 -14.420 -0.472 -1.267 1.00 0.00 O ATOM 158 CB GLN A 10 -17.467 0.396 -1.932 1.00 0.00 C ATOM 159 CG GLN A 10 -16.914 0.672 -3.320 1.00 0.00 C ATOM 160 CD GLN A 10 -17.043 2.130 -3.718 1.00 0.00 C ATOM 161 OE1 GLN A 10 -17.653 2.928 -3.006 1.00 0.00 O ATOM 162 NE2 GLN A 10 -16.469 2.485 -4.863 1.00 0.00 N ATOM 0 H GLN A 10 -18.455 -0.729 0.053 1.00 0.00 H new ATOM 0 HA GLN A 10 -16.614 -1.573 -1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -18.538 0.209 -2.007 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -17.341 1.286 -1.316 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.864 0.381 -3.354 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -17.440 0.053 -4.047 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.973 1.790 -5.422 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.524 3.452 -5.183 1.00 0.00 H new ATOM 171 N ALA A 11 -15.518 0.126 0.606 1.00 0.00 N ATOM 172 CA ALA A 11 -14.317 0.570 1.300 1.00 0.00 C ATOM 173 C ALA A 11 -13.435 -0.616 1.676 1.00 0.00 C ATOM 174 O ALA A 11 -12.209 -0.519 1.668 1.00 0.00 O ATOM 175 CB ALA A 11 -14.688 1.369 2.541 1.00 0.00 C ATOM 0 H ALA A 11 -16.378 0.223 1.146 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.752 1.213 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -13.780 1.694 3.049 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -15.273 2.241 2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.276 0.745 3.213 1.00 0.00 H new ATOM 181 N GLY A 12 -14.072 -1.738 2.002 1.00 0.00 N ATOM 182 CA GLY A 12 -13.333 -2.928 2.371 1.00 0.00 C ATOM 183 C GLY A 12 -12.604 -3.539 1.190 1.00 0.00 C ATOM 184 O GLY A 12 -11.556 -4.166 1.356 1.00 0.00 O ATOM 0 H GLY A 12 -15.087 -1.842 2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -12.613 -2.679 3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.019 -3.663 2.793 1.00 0.00 H new ATOM 188 N LYS A 13 -13.157 -3.352 -0.003 1.00 0.00 N ATOM 189 CA LYS A 13 -12.555 -3.885 -1.217 1.00 0.00 C ATOM 190 C LYS A 13 -11.288 -3.114 -1.575 1.00 0.00 C ATOM 191 O LYS A 13 -10.288 -3.698 -1.991 1.00 0.00 O ATOM 192 CB LYS A 13 -13.554 -3.826 -2.376 1.00 0.00 C ATOM 193 CG LYS A 13 -13.860 -5.184 -2.987 1.00 0.00 C ATOM 194 CD LYS A 13 -14.493 -6.118 -1.971 1.00 0.00 C ATOM 195 CE LYS A 13 -15.397 -7.142 -2.642 1.00 0.00 C ATOM 196 NZ LYS A 13 -15.619 -8.336 -1.781 1.00 0.00 N ATOM 0 H LYS A 13 -14.023 -2.834 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.286 -4.926 -1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.483 -3.379 -2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.160 -3.169 -3.151 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.531 -5.060 -3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.941 -5.628 -3.369 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.712 -6.632 -1.412 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.070 -5.537 -1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.356 -6.681 -2.877 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.953 -7.454 -3.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.240 -9.009 -2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.707 -8.792 -1.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.066 -8.043 -0.889 1.00 0.00 H new ATOM 210 N VAL A 14 -11.338 -1.795 -1.406 1.00 0.00 N ATOM 211 CA VAL A 14 -10.202 -0.939 -1.705 1.00 0.00 C ATOM 212 C VAL A 14 -8.980 -1.348 -0.889 1.00 0.00 C ATOM 213 O VAL A 14 -7.842 -1.180 -1.329 1.00 0.00 O ATOM 214 CB VAL A 14 -10.525 0.538 -1.422 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.486 1.434 -2.060 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.920 0.893 -1.918 1.00 0.00 C ATOM 0 H VAL A 14 -12.159 -1.297 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.983 -1.057 -2.766 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.502 0.694 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.727 2.476 -1.852 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.503 1.200 -1.651 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.478 1.272 -3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.125 1.942 -1.707 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.979 0.721 -2.993 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.656 0.270 -1.410 1.00 0.00 H new ATOM 226 N ILE A 15 -9.222 -1.883 0.303 1.00 0.00 N ATOM 227 CA ILE A 15 -8.143 -2.316 1.181 1.00 0.00 C ATOM 228 C ILE A 15 -7.378 -3.483 0.567 1.00 0.00 C ATOM 229 O ILE A 15 -6.152 -3.552 0.664 1.00 0.00 O ATOM 230 CB ILE A 15 -8.675 -2.734 2.568 1.00 0.00 C ATOM 231 CG1 ILE A 15 -9.537 -1.618 3.165 1.00 0.00 C ATOM 232 CG2 ILE A 15 -7.524 -3.076 3.499 1.00 0.00 C ATOM 233 CD1 ILE A 15 -10.460 -2.092 4.265 1.00 0.00 C ATOM 0 H ILE A 15 -10.158 -2.027 0.683 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.472 -1.466 1.304 1.00 0.00 H new ATOM 0 HB ILE A 15 -9.294 -3.623 2.449 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.886 -0.838 3.559 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -10.132 -1.166 2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.918 -3.368 4.472 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.948 -3.900 3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -6.879 -2.205 3.615 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -11.040 -1.249 4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -11.136 -2.851 3.871 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -9.870 -2.518 5.077 1.00 0.00 H new ATOM 245 N GLY A 16 -8.105 -4.396 -0.065 1.00 0.00 N ATOM 246 CA GLY A 16 -7.477 -5.545 -0.687 1.00 0.00 C ATOM 247 C GLY A 16 -6.493 -5.147 -1.769 1.00 0.00 C ATOM 248 O GLY A 16 -5.446 -5.772 -1.925 1.00 0.00 O ATOM 0 H GLY A 16 -9.120 -4.361 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.960 -6.130 0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.245 -6.188 -1.116 1.00 0.00 H new ATOM 252 N LYS A 17 -6.829 -4.099 -2.516 1.00 0.00 N ATOM 253 CA LYS A 17 -5.964 -3.616 -3.587 1.00 0.00 C ATOM 254 C LYS A 17 -4.590 -3.255 -3.041 1.00 0.00 C ATOM 255 O LYS A 17 -3.569 -3.512 -3.679 1.00 0.00 O ATOM 256 CB LYS A 17 -6.591 -2.404 -4.273 1.00 0.00 C ATOM 257 CG LYS A 17 -5.847 -1.957 -5.520 1.00 0.00 C ATOM 258 CD LYS A 17 -6.728 -1.104 -6.421 1.00 0.00 C ATOM 259 CE LYS A 17 -5.952 0.058 -7.021 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.854 1.154 -7.472 1.00 0.00 N ATOM 0 H LYS A 17 -7.693 -3.569 -2.399 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.849 -4.414 -4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.621 -2.641 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.628 -1.576 -3.566 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.962 -1.390 -5.233 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.500 -2.831 -6.071 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.138 -1.721 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.573 -0.722 -5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.250 0.446 -6.282 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.362 -0.297 -7.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.287 1.927 -7.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.507 0.791 -8.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.399 1.511 -6.661 1.00 0.00 H new ATOM 274 N GLY A 18 -4.571 -2.668 -1.851 1.00 0.00 N ATOM 275 CA GLY A 18 -3.316 -2.292 -1.231 1.00 0.00 C ATOM 276 C GLY A 18 -2.492 -3.504 -0.851 1.00 0.00 C ATOM 277 O GLY A 18 -1.270 -3.501 -0.988 1.00 0.00 O ATOM 0 H GLY A 18 -5.403 -2.446 -1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.746 -1.665 -1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.515 -1.694 -0.342 1.00 0.00 H new ATOM 281 N LEU A 19 -3.168 -4.548 -0.376 1.00 0.00 N ATOM 282 CA LEU A 19 -2.495 -5.777 0.017 1.00 0.00 C ATOM 283 C LEU A 19 -1.818 -6.421 -1.187 1.00 0.00 C ATOM 284 O LEU A 19 -0.701 -6.930 -1.086 1.00 0.00 O ATOM 285 CB LEU A 19 -3.493 -6.754 0.644 1.00 0.00 C ATOM 286 CG LEU A 19 -3.625 -6.656 2.165 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.659 -7.646 2.675 1.00 0.00 C ATOM 288 CD2 LEU A 19 -2.278 -6.898 2.833 1.00 0.00 C ATOM 0 H LEU A 19 -4.181 -4.564 -0.255 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.733 -5.531 0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.473 -6.585 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.195 -7.770 0.385 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.959 -5.650 2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.739 -7.562 3.759 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.626 -7.428 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.354 -8.659 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.390 -6.825 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.916 -7.893 2.572 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.563 -6.150 2.491 1.00 0.00 H new ATOM 300 N ARG A 20 -2.500 -6.390 -2.328 1.00 0.00 N ATOM 301 CA ARG A 20 -1.960 -6.966 -3.554 1.00 0.00 C ATOM 302 C ARG A 20 -0.675 -6.251 -3.958 1.00 0.00 C ATOM 303 O ARG A 20 0.253 -6.869 -4.482 1.00 0.00 O ATOM 304 CB ARG A 20 -2.988 -6.876 -4.684 1.00 0.00 C ATOM 305 CG ARG A 20 -3.744 -8.173 -4.920 1.00 0.00 C ATOM 306 CD ARG A 20 -4.774 -8.024 -6.028 1.00 0.00 C ATOM 307 NE ARG A 20 -5.643 -9.195 -6.131 1.00 0.00 N ATOM 308 CZ ARG A 20 -5.289 -10.328 -6.733 1.00 0.00 C ATOM 309 NH1 ARG A 20 -4.087 -10.449 -7.283 1.00 0.00 N ATOM 310 NH2 ARG A 20 -6.138 -11.346 -6.781 1.00 0.00 N ATOM 0 H ARG A 20 -3.425 -5.973 -2.429 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.733 -8.016 -3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.702 -6.085 -4.453 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.480 -6.588 -5.604 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.040 -8.963 -5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.240 -8.479 -3.999 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.381 -7.138 -5.842 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.264 -7.867 -6.978 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.574 -9.141 -5.718 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.428 -9.671 -7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.822 -11.320 -7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.062 -11.260 -6.357 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.867 -12.215 -7.242 1.00 0.00 H new ATOM 324 N ALA A 21 -0.626 -4.947 -3.704 1.00 0.00 N ATOM 325 CA ALA A 21 0.547 -4.150 -4.034 1.00 0.00 C ATOM 326 C ALA A 21 1.692 -4.459 -3.081 1.00 0.00 C ATOM 327 O ALA A 21 2.851 -4.536 -3.489 1.00 0.00 O ATOM 328 CB ALA A 21 0.206 -2.666 -3.998 1.00 0.00 C ATOM 0 H ALA A 21 -1.385 -4.421 -3.271 1.00 0.00 H new ATOM 0 HA ALA A 21 0.866 -4.408 -5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.093 -2.083 -4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.581 -2.456 -4.722 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.138 -2.396 -3.000 1.00 0.00 H new ATOM 334 N ILE A 22 1.357 -4.640 -1.810 1.00 0.00 N ATOM 335 CA ILE A 22 2.355 -4.952 -0.794 1.00 0.00 C ATOM 336 C ILE A 22 2.955 -6.334 -1.029 1.00 0.00 C ATOM 337 O ILE A 22 4.075 -6.615 -0.603 1.00 0.00 O ATOM 338 CB ILE A 22 1.754 -4.895 0.624 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.059 -3.553 0.856 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.837 -5.123 1.671 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.157 -3.648 1.752 1.00 0.00 C ATOM 0 H ILE A 22 0.402 -4.576 -1.458 1.00 0.00 H new ATOM 0 HA ILE A 22 3.138 -4.198 -0.873 1.00 0.00 H new ATOM 0 HB ILE A 22 1.012 -5.688 0.717 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.771 -2.856 1.297 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.760 -3.137 -0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.395 -5.079 2.667 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.291 -6.102 1.518 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.601 -4.351 1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.599 -2.659 1.872 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.888 -4.320 1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.139 -4.034 2.727 1.00 0.00 H new ATOM 353 N ASN A 23 2.203 -7.196 -1.711 1.00 0.00 N ATOM 354 CA ASN A 23 2.663 -8.546 -2.002 1.00 0.00 C ATOM 355 C ASN A 23 3.787 -8.525 -3.033 1.00 0.00 C ATOM 356 O ASN A 23 4.788 -9.224 -2.890 1.00 0.00 O ATOM 357 CB ASN A 23 1.504 -9.404 -2.514 1.00 0.00 C ATOM 358 CG ASN A 23 1.624 -10.854 -2.087 1.00 0.00 C ATOM 359 OD1 ASN A 23 2.684 -11.466 -2.220 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.535 -11.410 -1.570 1.00 0.00 N ATOM 0 H ASN A 23 1.273 -6.981 -2.071 1.00 0.00 H new ATOM 0 HA ASN A 23 3.046 -8.980 -1.078 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.563 -8.996 -2.145 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.469 -9.350 -3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.555 -12.383 -1.264 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.322 -10.864 -1.479 1.00 0.00 H new ATOM 367 N ILE A 24 3.614 -7.711 -4.069 1.00 0.00 N ATOM 368 CA ILE A 24 4.614 -7.595 -5.125 1.00 0.00 C ATOM 369 C ILE A 24 5.799 -6.751 -4.667 1.00 0.00 C ATOM 370 O ILE A 24 6.920 -6.931 -5.140 1.00 0.00 O ATOM 371 CB ILE A 24 4.017 -6.972 -6.401 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.718 -7.685 -6.787 1.00 0.00 C ATOM 373 CG2 ILE A 24 5.021 -7.036 -7.542 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.812 -6.856 -7.668 1.00 0.00 C ATOM 0 H ILE A 24 2.792 -7.122 -4.200 1.00 0.00 H new ATOM 0 HA ILE A 24 4.955 -8.606 -5.350 1.00 0.00 H new ATOM 0 HB ILE A 24 3.788 -5.925 -6.202 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.962 -8.614 -7.303 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.179 -7.957 -5.879 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.584 -6.592 -8.436 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.921 -6.486 -7.266 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.279 -8.076 -7.742 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.912 -7.424 -7.901 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.537 -5.939 -7.147 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.333 -6.606 -8.592 1.00 0.00 H new ATOM 386 N ALA A 25 5.542 -5.832 -3.742 1.00 0.00 N ATOM 387 CA ALA A 25 6.589 -4.962 -3.218 1.00 0.00 C ATOM 388 C ALA A 25 7.288 -5.607 -2.026 1.00 0.00 C ATOM 389 O ALA A 25 8.468 -5.362 -1.779 1.00 0.00 O ATOM 390 CB ALA A 25 6.007 -3.614 -2.825 1.00 0.00 C ATOM 0 H ALA A 25 4.619 -5.670 -3.340 1.00 0.00 H new ATOM 0 HA ALA A 25 7.330 -4.809 -4.003 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.800 -2.975 -2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.558 -3.143 -3.699 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.246 -3.756 -2.058 1.00 0.00 H new ATOM 396 N GLY A 26 6.550 -6.433 -1.292 1.00 0.00 N ATOM 397 CA GLY A 26 7.112 -7.102 -0.134 1.00 0.00 C ATOM 398 C GLY A 26 8.295 -7.979 -0.491 1.00 0.00 C ATOM 399 O GLY A 26 9.272 -8.052 0.255 1.00 0.00 O ATOM 0 H GLY A 26 5.571 -6.651 -1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.424 -6.356 0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.342 -7.711 0.340 1.00 0.00 H new ATOM 403 N THR A 27 8.208 -8.646 -1.636 1.00 0.00 N ATOM 404 CA THR A 27 9.280 -9.522 -2.092 1.00 0.00 C ATOM 405 C THR A 27 10.526 -8.711 -2.434 1.00 0.00 C ATOM 406 O THR A 27 11.636 -9.067 -2.041 1.00 0.00 O ATOM 407 CB THR A 27 8.829 -10.329 -3.309 1.00 0.00 C ATOM 408 OG1 THR A 27 9.875 -11.167 -3.771 1.00 0.00 O ATOM 409 CG2 THR A 27 8.385 -9.466 -4.470 1.00 0.00 C ATOM 0 H THR A 27 7.407 -8.597 -2.265 1.00 0.00 H new ATOM 0 HA THR A 27 9.524 -10.212 -1.284 1.00 0.00 H new ATOM 0 HB THR A 27 7.976 -10.914 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.566 -11.676 -4.549 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.078 -10.102 -5.300 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.545 -8.843 -4.160 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.211 -8.830 -4.787 1.00 0.00 H new ATOM 417 N THR A 28 10.331 -7.615 -3.158 1.00 0.00 N ATOM 418 CA THR A 28 11.440 -6.750 -3.546 1.00 0.00 C ATOM 419 C THR A 28 12.024 -6.059 -2.320 1.00 0.00 C ATOM 420 O THR A 28 13.231 -5.827 -2.241 1.00 0.00 O ATOM 421 CB THR A 28 10.974 -5.710 -4.564 1.00 0.00 C ATOM 422 OG1 THR A 28 9.782 -6.131 -5.204 1.00 0.00 O ATOM 423 CG2 THR A 28 11.997 -5.427 -5.642 1.00 0.00 C ATOM 0 H THR A 28 9.417 -7.304 -3.488 1.00 0.00 H new ATOM 0 HA THR A 28 12.214 -7.365 -4.005 1.00 0.00 H new ATOM 0 HB THR A 28 10.813 -4.798 -3.989 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.500 -5.451 -5.850 1.00 0.00 H new ATOM 0 HG21 THR A 28 11.602 -4.680 -6.331 1.00 0.00 H new ATOM 0 HG22 THR A 28 12.913 -5.051 -5.185 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.214 -6.345 -6.188 1.00 0.00 H new ATOM 431 N HIS A 29 11.159 -5.734 -1.364 1.00 0.00 N ATOM 432 CA HIS A 29 11.588 -5.073 -0.137 1.00 0.00 C ATOM 433 C HIS A 29 12.479 -5.998 0.685 1.00 0.00 C ATOM 434 O HIS A 29 13.392 -5.544 1.376 1.00 0.00 O ATOM 435 CB HIS A 29 10.373 -4.646 0.690 1.00 0.00 C ATOM 436 CG HIS A 29 10.547 -3.322 1.371 1.00 0.00 C ATOM 437 ND1 HIS A 29 9.662 -2.327 1.609 1.00 0.00 N flip ATOM 438 CD2 HIS A 29 11.748 -2.901 1.899 1.00 0.00 C flip ATOM 439 CE1 HIS A 29 10.340 -1.331 2.269 1.00 0.00 C flip ATOM 440 NE2 HIS A 29 11.594 -1.701 2.433 1.00 0.00 N flip ATOM 0 H HIS A 29 10.157 -5.918 -1.416 1.00 0.00 H new ATOM 0 HA HIS A 29 12.160 -4.186 -0.407 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.500 -4.599 0.040 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.170 -5.408 1.442 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.676 -2.318 1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 29 12.670 -3.463 1.880 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.914 -0.395 2.600 1.00 0.00 H new ATOM 449 N ASP A 30 12.210 -7.297 0.599 1.00 0.00 N ATOM 450 CA ASP A 30 12.990 -8.289 1.327 1.00 0.00 C ATOM 451 C ASP A 30 14.416 -8.337 0.800 1.00 0.00 C ATOM 452 O ASP A 30 15.380 -8.224 1.559 1.00 0.00 O ATOM 453 CB ASP A 30 12.336 -9.665 1.197 1.00 0.00 C ATOM 454 CG ASP A 30 12.146 -10.346 2.538 1.00 0.00 C ATOM 455 OD1 ASP A 30 13.120 -10.408 3.315 1.00 0.00 O ATOM 456 OD2 ASP A 30 11.022 -10.818 2.810 1.00 0.00 O ATOM 0 H ASP A 30 11.457 -7.686 0.032 1.00 0.00 H new ATOM 0 HA ASP A 30 13.019 -8.006 2.379 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.368 -9.559 0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.951 -10.297 0.556 1.00 0.00 H new ATOM 461 N VAL A 31 14.543 -8.508 -0.513 1.00 0.00 N ATOM 462 CA VAL A 31 15.842 -8.571 -1.161 1.00 0.00 C ATOM 463 C VAL A 31 16.695 -7.359 -0.812 1.00 0.00 C ATOM 464 O VAL A 31 17.846 -7.493 -0.398 1.00 0.00 O ATOM 465 CB VAL A 31 15.689 -8.656 -2.690 1.00 0.00 C ATOM 466 CG1 VAL A 31 17.015 -8.999 -3.334 1.00 0.00 C ATOM 467 CG2 VAL A 31 14.627 -9.678 -3.070 1.00 0.00 C ATOM 0 H VAL A 31 13.753 -8.606 -1.150 1.00 0.00 H new ATOM 0 HA VAL A 31 16.339 -9.470 -0.796 1.00 0.00 H new ATOM 0 HB VAL A 31 15.368 -7.682 -3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.890 -9.056 -4.415 1.00 0.00 H new ATOM 0 HG12 VAL A 31 17.747 -8.228 -3.093 1.00 0.00 H new ATOM 0 HG13 VAL A 31 17.364 -9.961 -2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 31 14.536 -9.721 -4.155 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.914 -10.659 -2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.670 -9.387 -2.637 1.00 0.00 H new ATOM 477 N VAL A 32 16.119 -6.177 -0.976 1.00 0.00 N ATOM 478 CA VAL A 32 16.821 -4.935 -0.674 1.00 0.00 C ATOM 479 C VAL A 32 17.165 -4.854 0.808 1.00 0.00 C ATOM 480 O VAL A 32 18.169 -4.255 1.193 1.00 0.00 O ATOM 481 CB VAL A 32 15.983 -3.703 -1.065 1.00 0.00 C ATOM 482 CG1 VAL A 32 16.796 -2.429 -0.900 1.00 0.00 C ATOM 483 CG2 VAL A 32 15.464 -3.837 -2.491 1.00 0.00 C ATOM 0 H VAL A 32 15.166 -6.050 -1.317 1.00 0.00 H new ATOM 0 HA VAL A 32 17.739 -4.936 -1.262 1.00 0.00 H new ATOM 0 HB VAL A 32 15.124 -3.645 -0.397 1.00 0.00 H new ATOM 0 HG11 VAL A 32 16.187 -1.570 -1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 32 17.108 -2.328 0.140 1.00 0.00 H new ATOM 0 HG13 VAL A 32 17.677 -2.474 -1.540 1.00 0.00 H new ATOM 0 HG21 VAL A 32 14.875 -2.957 -2.748 1.00 0.00 H new ATOM 0 HG22 VAL A 32 16.306 -3.923 -3.178 1.00 0.00 H new ATOM 0 HG23 VAL A 32 14.840 -4.727 -2.569 1.00 0.00 H new ATOM 493 N SER A 33 16.324 -5.465 1.638 1.00 0.00 N ATOM 494 CA SER A 33 16.538 -5.466 3.080 1.00 0.00 C ATOM 495 C SER A 33 17.765 -6.297 3.444 1.00 0.00 C ATOM 496 O SER A 33 18.480 -5.982 4.396 1.00 0.00 O ATOM 497 CB SER A 33 15.306 -6.011 3.801 1.00 0.00 C ATOM 498 OG SER A 33 15.366 -5.743 5.190 1.00 0.00 O ATOM 0 H SER A 33 15.488 -5.965 1.336 1.00 0.00 H new ATOM 0 HA SER A 33 16.708 -4.438 3.398 1.00 0.00 H new ATOM 0 HB2 SER A 33 14.406 -5.562 3.380 1.00 0.00 H new ATOM 0 HB3 SER A 33 15.232 -7.086 3.638 1.00 0.00 H new ATOM 0 HG SER A 33 14.565 -6.101 5.627 1.00 0.00 H new ATOM 504 N PHE A 34 18.005 -7.357 2.678 1.00 0.00 N ATOM 505 CA PHE A 34 19.146 -8.229 2.919 1.00 0.00 C ATOM 506 C PHE A 34 20.456 -7.472 2.727 1.00 0.00 C ATOM 507 O PHE A 34 21.451 -7.749 3.392 1.00 0.00 O ATOM 508 CB PHE A 34 19.100 -9.440 1.984 1.00 0.00 C ATOM 509 CG PHE A 34 19.877 -10.621 2.490 1.00 0.00 C ATOM 510 CD1 PHE A 34 19.617 -11.152 3.743 1.00 0.00 C ATOM 511 CD2 PHE A 34 20.868 -11.199 1.713 1.00 0.00 C ATOM 512 CE1 PHE A 34 20.332 -12.239 4.211 1.00 0.00 C ATOM 513 CE2 PHE A 34 21.585 -12.287 2.175 1.00 0.00 C ATOM 514 CZ PHE A 34 21.316 -12.807 3.426 1.00 0.00 C ATOM 0 H PHE A 34 17.424 -7.631 1.886 1.00 0.00 H new ATOM 0 HA PHE A 34 19.094 -8.577 3.951 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.061 -9.735 1.837 1.00 0.00 H new ATOM 0 HB3 PHE A 34 19.490 -9.150 1.008 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.848 -10.712 4.361 1.00 0.00 H new ATOM 0 HD2 PHE A 34 21.083 -10.795 0.735 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.121 -12.644 5.190 1.00 0.00 H new ATOM 0 HE2 PHE A 34 22.354 -12.729 1.559 1.00 0.00 H new ATOM 0 HZ PHE A 34 21.875 -13.657 3.790 1.00 0.00 H new ATOM 524 N PHE A 35 20.441 -6.508 1.811 1.00 0.00 N ATOM 525 CA PHE A 35 21.625 -5.704 1.528 1.00 0.00 C ATOM 526 C PHE A 35 21.593 -4.398 2.318 1.00 0.00 C ATOM 527 O PHE A 35 22.634 -3.865 2.698 1.00 0.00 O ATOM 528 CB PHE A 35 21.722 -5.407 0.031 1.00 0.00 C ATOM 529 CG PHE A 35 23.101 -5.020 -0.417 1.00 0.00 C ATOM 530 CD1 PHE A 35 23.659 -3.814 -0.023 1.00 0.00 C ATOM 531 CD2 PHE A 35 23.841 -5.861 -1.233 1.00 0.00 C ATOM 532 CE1 PHE A 35 24.929 -3.455 -0.434 1.00 0.00 C ATOM 533 CE2 PHE A 35 25.111 -5.508 -1.646 1.00 0.00 C ATOM 534 CZ PHE A 35 25.655 -4.303 -1.246 1.00 0.00 C ATOM 0 H PHE A 35 19.623 -6.265 1.253 1.00 0.00 H new ATOM 0 HA PHE A 35 22.503 -6.273 1.833 1.00 0.00 H new ATOM 0 HB2 PHE A 35 21.401 -6.287 -0.527 1.00 0.00 H new ATOM 0 HB3 PHE A 35 21.029 -4.603 -0.217 1.00 0.00 H new ATOM 0 HD1 PHE A 35 23.095 -3.147 0.612 1.00 0.00 H new ATOM 0 HD2 PHE A 35 23.420 -6.804 -1.550 1.00 0.00 H new ATOM 0 HE1 PHE A 35 25.353 -2.512 -0.120 1.00 0.00 H new ATOM 0 HE2 PHE A 35 25.678 -6.173 -2.281 1.00 0.00 H new ATOM 0 HZ PHE A 35 26.647 -4.025 -1.568 1.00 0.00 H new ATOM 544 N ARG A 36 20.390 -3.888 2.556 1.00 0.00 N ATOM 545 CA ARG A 36 20.219 -2.645 3.300 1.00 0.00 C ATOM 546 C ARG A 36 19.002 -2.728 4.221 1.00 0.00 C ATOM 547 O ARG A 36 17.880 -2.429 3.807 1.00 0.00 O ATOM 548 CB ARG A 36 20.066 -1.466 2.334 1.00 0.00 C ATOM 549 CG ARG A 36 20.905 -0.257 2.712 1.00 0.00 C ATOM 550 CD ARG A 36 20.265 0.536 3.842 1.00 0.00 C ATOM 551 NE ARG A 36 21.085 0.524 5.052 1.00 0.00 N ATOM 552 CZ ARG A 36 20.958 1.403 6.044 1.00 0.00 C ATOM 553 NH1 ARG A 36 20.042 2.362 5.975 1.00 0.00 N ATOM 554 NH2 ARG A 36 21.744 1.320 7.108 1.00 0.00 N ATOM 0 H ARG A 36 19.518 -4.316 2.245 1.00 0.00 H new ATOM 0 HA ARG A 36 21.107 -2.489 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 36 20.343 -1.791 1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 36 19.017 -1.172 2.296 1.00 0.00 H new ATOM 0 HG2 ARG A 36 21.900 -0.584 3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 36 21.031 0.386 1.841 1.00 0.00 H new ATOM 0 HD2 ARG A 36 20.109 1.566 3.520 1.00 0.00 H new ATOM 0 HD3 ARG A 36 19.283 0.120 4.066 1.00 0.00 H new ATOM 0 HE ARG A 36 21.797 -0.201 5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 36 19.432 2.427 5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 36 19.948 3.033 6.737 1.00 0.00 H new ATOM 0 HH21 ARG A 36 22.446 0.583 7.167 1.00 0.00 H new ATOM 0 HH22 ARG A 36 21.647 1.993 7.868 1.00 0.00 H new ATOM 568 N PRO A 37 19.205 -3.136 5.486 1.00 0.00 N ATOM 569 CA PRO A 37 18.116 -3.257 6.460 1.00 0.00 C ATOM 570 C PRO A 37 17.523 -1.901 6.835 1.00 0.00 C ATOM 571 O PRO A 37 18.211 -0.882 6.807 1.00 0.00 O ATOM 572 CB PRO A 37 18.787 -3.900 7.678 1.00 0.00 C ATOM 573 CG PRO A 37 20.228 -3.556 7.541 1.00 0.00 C ATOM 574 CD PRO A 37 20.508 -3.512 6.066 1.00 0.00 C ATOM 0 HA PRO A 37 17.282 -3.837 6.064 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.374 -3.511 8.609 1.00 0.00 H new ATOM 0 HB3 PRO A 37 18.637 -4.980 7.689 1.00 0.00 H new ATOM 0 HG2 PRO A 37 20.445 -2.595 8.008 1.00 0.00 H new ATOM 0 HG3 PRO A 37 20.855 -4.299 8.035 1.00 0.00 H new ATOM 0 HD2 PRO A 37 21.281 -2.783 5.825 1.00 0.00 H new ATOM 0 HD3 PRO A 37 20.852 -4.477 5.693 1.00 0.00 H new ATOM 582 N LYS A 38 16.240 -1.900 7.182 1.00 0.00 N ATOM 583 CA LYS A 38 15.551 -0.671 7.561 1.00 0.00 C ATOM 584 C LYS A 38 14.286 -0.980 8.356 1.00 0.00 C ATOM 585 O LYS A 38 13.394 -1.676 7.873 1.00 0.00 O ATOM 586 CB LYS A 38 15.199 0.146 6.317 1.00 0.00 C ATOM 587 CG LYS A 38 14.321 -0.601 5.327 1.00 0.00 C ATOM 588 CD LYS A 38 12.869 -0.162 5.423 1.00 0.00 C ATOM 589 CE LYS A 38 12.663 1.214 4.810 1.00 0.00 C ATOM 590 NZ LYS A 38 12.738 1.175 3.325 1.00 0.00 N ATOM 0 H LYS A 38 15.656 -2.736 7.209 1.00 0.00 H new ATOM 0 HA LYS A 38 16.222 -0.088 8.192 1.00 0.00 H new ATOM 0 HB2 LYS A 38 14.690 1.059 6.625 1.00 0.00 H new ATOM 0 HB3 LYS A 38 16.120 0.447 5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.687 -0.430 4.315 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.391 -1.672 5.515 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.234 -0.887 4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 38 12.561 -0.146 6.468 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.693 1.606 5.115 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.418 1.900 5.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.158 1.942 2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.726 1.296 3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.382 0.259 2.983 1.00 0.00 H new ATOM 604 N LYS A 39 14.219 -0.458 9.577 1.00 0.00 N ATOM 605 CA LYS A 39 13.065 -0.678 10.440 1.00 0.00 C ATOM 606 C LYS A 39 11.922 0.262 10.071 1.00 0.00 C ATOM 607 O LYS A 39 12.114 1.473 9.955 1.00 0.00 O ATOM 608 CB LYS A 39 13.453 -0.481 11.906 1.00 0.00 C ATOM 609 CG LYS A 39 13.917 0.931 12.226 1.00 0.00 C ATOM 610 CD LYS A 39 15.253 0.932 12.949 1.00 0.00 C ATOM 611 CE LYS A 39 16.397 0.600 12.007 1.00 0.00 C ATOM 612 NZ LYS A 39 16.638 1.687 11.019 1.00 0.00 N ATOM 0 H LYS A 39 14.951 0.120 9.990 1.00 0.00 H new ATOM 0 HA LYS A 39 12.726 -1.704 10.297 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.598 -0.725 12.536 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.247 -1.183 12.161 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.002 1.504 11.303 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.169 1.429 12.843 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.423 1.910 13.399 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.228 0.207 13.762 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.305 0.428 12.585 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.175 -0.327 11.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.546 1.307 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.940 2.445 11.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.596 2.069 11.150 1.00 0.00 H new ATOM 626 N LYS A 40 10.733 -0.302 9.892 1.00 0.00 N ATOM 627 CA LYS A 40 9.559 0.490 9.539 1.00 0.00 C ATOM 628 C LYS A 40 8.678 0.729 10.761 1.00 0.00 C ATOM 629 O LYS A 40 7.982 -0.176 11.223 1.00 0.00 O ATOM 630 CB LYS A 40 8.755 -0.214 8.442 1.00 0.00 C ATOM 631 CG LYS A 40 8.883 0.446 7.078 1.00 0.00 C ATOM 632 CD LYS A 40 8.300 -0.427 5.980 1.00 0.00 C ATOM 633 CE LYS A 40 9.350 -1.348 5.382 1.00 0.00 C ATOM 634 NZ LYS A 40 9.286 -2.716 5.965 1.00 0.00 N ATOM 0 H LYS A 40 10.556 -1.302 9.985 1.00 0.00 H new ATOM 0 HA LYS A 40 9.900 1.456 9.166 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.086 -1.250 8.368 1.00 0.00 H new ATOM 0 HB3 LYS A 40 7.704 -0.235 8.730 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.372 1.409 7.089 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.933 0.646 6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.481 -1.022 6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.880 0.204 5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.209 -1.407 4.303 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.341 -0.927 5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.801 -3.379 5.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.720 -2.711 6.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.293 -3.015 6.042 1.00 0.00 H new ATOM 648 N LYS A 41 8.713 1.951 11.279 1.00 0.00 N ATOM 649 CA LYS A 41 7.918 2.310 12.448 1.00 0.00 C ATOM 650 C LYS A 41 6.594 2.944 12.034 1.00 0.00 C ATOM 651 O LYS A 41 5.525 2.506 12.460 1.00 0.00 O ATOM 652 CB LYS A 41 8.700 3.272 13.345 1.00 0.00 C ATOM 653 CG LYS A 41 8.542 2.984 14.829 1.00 0.00 C ATOM 654 CD LYS A 41 9.346 3.956 15.675 1.00 0.00 C ATOM 655 CE LYS A 41 8.496 5.123 16.145 1.00 0.00 C ATOM 656 NZ LYS A 41 7.980 4.916 17.526 1.00 0.00 N ATOM 0 H LYS A 41 9.284 2.711 10.908 1.00 0.00 H new ATOM 0 HA LYS A 41 7.703 1.398 13.004 1.00 0.00 H new ATOM 0 HB2 LYS A 41 9.757 3.221 13.084 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.371 4.292 13.144 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.489 3.047 15.103 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.865 1.964 15.039 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.757 3.434 16.539 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.191 4.330 15.097 1.00 0.00 H new ATOM 0 HE2 LYS A 41 9.087 6.038 16.112 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.658 5.260 15.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.405 5.735 17.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.395 4.057 17.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.779 4.811 18.183 1.00 0.00 H new ATOM 670 N HIS A 42 6.672 3.974 11.199 1.00 0.00 N ATOM 671 CA HIS A 42 5.479 4.668 10.726 1.00 0.00 C ATOM 672 C HIS A 42 5.593 4.996 9.242 1.00 0.00 C ATOM 673 O HIS A 42 4.891 5.922 8.785 1.00 0.00 O ATOM 674 CB HIS A 42 5.256 5.949 11.530 1.00 0.00 C ATOM 675 CG HIS A 42 6.413 6.899 11.477 1.00 0.00 C ATOM 676 ND1 HIS A 42 6.736 7.631 10.355 1.00 0.00 N ATOM 677 CD2 HIS A 42 7.328 7.234 12.417 1.00 0.00 C ATOM 678 CE1 HIS A 42 7.798 8.375 10.606 1.00 0.00 C ATOM 679 NE2 HIS A 42 8.175 8.153 11.851 1.00 0.00 N ATOM 680 OXT HIS A 42 6.384 4.324 8.547 1.00 0.00 O ATOM 0 H HIS A 42 7.549 4.347 10.835 1.00 0.00 H new ATOM 0 HA HIS A 42 4.624 4.007 10.868 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.365 6.453 11.155 1.00 0.00 H new ATOM 0 HB3 HIS A 42 5.060 5.686 12.569 1.00 0.00 H new ATOM 0 HD1 HIS A 42 6.233 7.603 9.468 1.00 0.00 H new ATOM 0 HD2 HIS A 42 7.381 6.849 13.425 1.00 0.00 H new ATOM 0 HE1 HIS A 42 8.276 9.050 9.911 1.00 0.00 H new TER 689 HIS A 42