USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 357 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -115:sc= 1.39 (180deg=-0.32) USER MOD Single : A 3 SER OG : rot -63:sc= 0.524 USER MOD Single : A 4 ASN : amide:sc= -4.67! K(o=-4.7!,f=-1.7) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.0576 K(o=-0.058,f=-0.87) USER MOD Single : A 16 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0943) USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.188) USER MOD Single : A 23 THR OG1 : rot -90:sc= 1.22 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -3.3! C(o=-3.3!,f=-2.7!) USER MOD Single : A 31 GLN : amide:sc= -2.09 K(o=-2.1,f=-0.11) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.0381 X(o=-0.038,f=-0.31) USER MOD Single : A 37 TYR OH : rot -134:sc= 0.027 USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.106 (180deg=-0.948) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.516 -6.589 -17.802 1.00 0.00 N ATOM 2 CA MET A 1 0.228 -6.073 -17.253 1.00 0.00 C ATOM 3 C MET A 1 -0.026 -6.702 -15.883 1.00 0.00 C ATOM 4 O MET A 1 -0.637 -7.768 -15.781 1.00 0.00 O ATOM 5 CB MET A 1 -0.908 -6.423 -18.220 1.00 0.00 C ATOM 6 CG MET A 1 -0.629 -5.804 -19.593 1.00 0.00 C ATOM 7 SD MET A 1 0.287 -6.987 -20.615 1.00 0.00 S ATOM 8 CE MET A 1 -0.070 -6.231 -22.221 1.00 0.00 C ATOM 0 H1 MET A 1 2.198 -5.807 -17.881 1.00 0.00 H new ATOM 0 H2 MET A 1 1.897 -7.318 -17.166 1.00 0.00 H new ATOM 0 H3 MET A 1 1.352 -7.002 -18.742 1.00 0.00 H new ATOM 0 HA MET A 1 0.277 -4.990 -17.140 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.000 -7.505 -18.311 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.857 -6.054 -17.830 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.567 -5.536 -20.080 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.055 -4.885 -19.479 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.408 -6.811 -23.010 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.148 -6.215 -22.384 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.314 -5.211 -22.237 1.00 0.00 H new ATOM 20 N ILE A 2 0.455 -6.036 -14.831 1.00 0.00 N ATOM 21 CA ILE A 2 0.282 -6.535 -13.466 1.00 0.00 C ATOM 22 C ILE A 2 -1.131 -6.245 -12.962 1.00 0.00 C ATOM 23 O ILE A 2 -1.679 -5.169 -13.208 1.00 0.00 O ATOM 24 CB ILE A 2 1.307 -5.880 -12.529 1.00 0.00 C ATOM 25 CG1 ILE A 2 2.709 -5.975 -13.146 1.00 0.00 C ATOM 26 CG2 ILE A 2 1.300 -6.594 -11.172 1.00 0.00 C ATOM 27 CD1 ILE A 2 3.693 -5.132 -12.326 1.00 0.00 C ATOM 0 H ILE A 2 0.964 -5.155 -14.898 1.00 0.00 H new ATOM 0 HA ILE A 2 0.439 -7.614 -13.474 1.00 0.00 H new ATOM 0 HB ILE A 2 1.042 -4.832 -12.389 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.037 -7.014 -13.169 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.687 -5.625 -14.178 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.029 -6.126 -10.511 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.307 -6.521 -10.728 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.559 -7.644 -11.312 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.687 -5.202 -12.767 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.368 -4.091 -12.326 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.724 -5.503 -11.301 1.00 0.00 H new ATOM 39 N SER A 3 -1.707 -7.214 -12.254 1.00 0.00 N ATOM 40 CA SER A 3 -3.057 -7.065 -11.711 1.00 0.00 C ATOM 41 C SER A 3 -3.400 -8.249 -10.807 1.00 0.00 C ATOM 42 O SER A 3 -4.289 -9.044 -11.118 1.00 0.00 O ATOM 43 CB SER A 3 -4.077 -6.974 -12.852 1.00 0.00 C ATOM 44 OG SER A 3 -5.391 -6.922 -12.307 1.00 0.00 O ATOM 0 H SER A 3 -1.263 -8.108 -12.043 1.00 0.00 H new ATOM 0 HA SER A 3 -3.094 -6.148 -11.123 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.886 -6.087 -13.456 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.979 -7.836 -13.512 1.00 0.00 H new ATOM 0 HG SER A 3 -5.578 -7.755 -11.825 1.00 0.00 H new ATOM 50 N ASN A 4 -2.686 -8.365 -9.688 1.00 0.00 N ATOM 51 CA ASN A 4 -2.925 -9.461 -8.751 1.00 0.00 C ATOM 52 C ASN A 4 -2.127 -9.268 -7.456 1.00 0.00 C ATOM 53 O ASN A 4 -2.390 -8.341 -6.695 1.00 0.00 O ATOM 54 CB ASN A 4 -2.552 -10.801 -9.406 1.00 0.00 C ATOM 55 CG ASN A 4 -1.223 -10.683 -10.156 1.00 0.00 C ATOM 56 OD1 ASN A 4 -0.910 -11.524 -10.998 1.00 0.00 O ATOM 57 ND2 ASN A 4 -0.417 -9.687 -9.899 1.00 0.00 N ATOM 0 H ASN A 4 -1.945 -7.721 -9.410 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.985 -9.466 -8.496 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.478 -11.576 -8.644 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.339 -11.106 -10.096 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.470 -9.607 -10.396 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.675 -8.989 -9.201 1.00 0.00 H new ATOM 64 N ALA A 5 -1.162 -10.159 -7.215 1.00 0.00 N ATOM 65 CA ALA A 5 -0.327 -10.110 -6.011 1.00 0.00 C ATOM 66 C ALA A 5 -0.118 -8.679 -5.500 1.00 0.00 C ATOM 67 O ALA A 5 -0.429 -8.376 -4.348 1.00 0.00 O ATOM 68 CB ALA A 5 1.035 -10.745 -6.308 1.00 0.00 C ATOM 0 H ALA A 5 -0.938 -10.930 -7.844 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.848 -10.665 -5.231 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.656 -10.709 -5.413 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.894 -11.783 -6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.525 -10.196 -7.112 1.00 0.00 H new ATOM 74 N LYS A 6 0.424 -7.814 -6.354 1.00 0.00 N ATOM 75 CA LYS A 6 0.689 -6.429 -5.966 1.00 0.00 C ATOM 76 C LYS A 6 -0.605 -5.634 -5.773 1.00 0.00 C ATOM 77 O LYS A 6 -0.917 -5.207 -4.660 1.00 0.00 O ATOM 78 CB LYS A 6 1.555 -5.748 -7.034 1.00 0.00 C ATOM 79 CG LYS A 6 3.010 -6.211 -6.887 1.00 0.00 C ATOM 80 CD LYS A 6 3.868 -5.612 -8.010 1.00 0.00 C ATOM 81 CE LYS A 6 4.014 -4.101 -7.808 1.00 0.00 C ATOM 82 NZ LYS A 6 5.271 -3.630 -8.459 1.00 0.00 N ATOM 0 H LYS A 6 0.687 -8.044 -7.312 1.00 0.00 H new ATOM 0 HA LYS A 6 1.217 -6.447 -5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.183 -5.993 -8.029 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.495 -4.665 -6.929 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.401 -5.905 -5.917 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.059 -7.299 -6.922 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.851 -6.083 -8.018 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.409 -5.815 -8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.155 -3.582 -8.234 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.033 -3.866 -6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.370 -2.604 -8.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.086 -4.116 -8.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.235 -3.841 -9.477 1.00 0.00 H new ATOM 96 N ILE A 7 -1.340 -5.424 -6.863 1.00 0.00 N ATOM 97 CA ILE A 7 -2.588 -4.658 -6.810 1.00 0.00 C ATOM 98 C ILE A 7 -3.534 -5.204 -5.739 1.00 0.00 C ATOM 99 O ILE A 7 -4.054 -4.445 -4.921 1.00 0.00 O ATOM 100 CB ILE A 7 -3.277 -4.687 -8.182 1.00 0.00 C ATOM 101 CG1 ILE A 7 -2.622 -3.653 -9.110 1.00 0.00 C ATOM 102 CG2 ILE A 7 -4.766 -4.347 -8.031 1.00 0.00 C ATOM 103 CD1 ILE A 7 -1.233 -4.137 -9.531 1.00 0.00 C ATOM 0 H ILE A 7 -1.096 -5.771 -7.791 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.341 -3.629 -6.547 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.173 -5.686 -8.606 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.244 -3.496 -9.991 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.543 -2.693 -8.601 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.246 -4.370 -9.010 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.241 -5.077 -7.376 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.870 -3.351 -7.600 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.774 -3.399 -10.189 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.611 -4.271 -8.646 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.323 -5.087 -10.058 1.00 0.00 H new ATOM 115 N ALA A 8 -3.757 -6.514 -5.753 1.00 0.00 N ATOM 116 CA ALA A 8 -4.650 -7.145 -4.782 1.00 0.00 C ATOM 117 C ALA A 8 -4.216 -6.831 -3.356 1.00 0.00 C ATOM 118 O ALA A 8 -5.051 -6.581 -2.486 1.00 0.00 O ATOM 119 CB ALA A 8 -4.658 -8.661 -4.984 1.00 0.00 C ATOM 0 H ALA A 8 -3.335 -7.158 -6.422 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.652 -6.747 -4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.326 -9.122 -4.256 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.004 -8.892 -5.991 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.649 -9.051 -4.849 1.00 0.00 H new ATOM 125 N ARG A 9 -2.907 -6.847 -3.119 1.00 0.00 N ATOM 126 CA ARG A 9 -2.387 -6.561 -1.790 1.00 0.00 C ATOM 127 C ARG A 9 -2.776 -5.146 -1.362 1.00 0.00 C ATOM 128 O ARG A 9 -3.655 -4.964 -0.521 1.00 0.00 O ATOM 129 CB ARG A 9 -0.863 -6.715 -1.772 1.00 0.00 C ATOM 130 CG ARG A 9 -0.340 -6.448 -0.358 1.00 0.00 C ATOM 131 CD ARG A 9 1.188 -6.531 -0.347 1.00 0.00 C ATOM 132 NE ARG A 9 1.621 -7.925 -0.440 1.00 0.00 N ATOM 133 CZ ARG A 9 1.945 -8.481 -1.607 1.00 0.00 C ATOM 134 NH1 ARG A 9 1.876 -7.786 -2.711 1.00 0.00 N ATOM 135 NH2 ARG A 9 2.332 -9.728 -1.647 1.00 0.00 N ATOM 0 H ARG A 9 -2.197 -7.052 -3.822 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.820 -7.272 -1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.584 -7.719 -2.091 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.408 -6.019 -2.477 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.662 -5.463 -0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.758 -7.175 0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.596 -5.960 -1.181 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.577 -6.082 0.567 1.00 0.00 H new ATOM 0 HE ARG A 9 1.676 -8.486 0.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.573 -6.812 -2.683 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.125 -8.217 -3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.385 -10.273 -0.787 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.581 -10.156 -2.539 1.00 0.00 H new ATOM 149 N ILE A 10 -2.115 -4.153 -1.955 1.00 0.00 N ATOM 150 CA ILE A 10 -2.388 -2.750 -1.639 1.00 0.00 C ATOM 151 C ILE A 10 -3.889 -2.467 -1.648 1.00 0.00 C ATOM 152 O ILE A 10 -4.379 -1.655 -0.862 1.00 0.00 O ATOM 153 CB ILE A 10 -1.689 -1.849 -2.664 1.00 0.00 C ATOM 154 CG1 ILE A 10 -0.171 -2.005 -2.530 1.00 0.00 C ATOM 155 CG2 ILE A 10 -2.073 -0.381 -2.427 1.00 0.00 C ATOM 156 CD1 ILE A 10 0.501 -1.588 -3.839 1.00 0.00 C ATOM 0 H ILE A 10 -1.387 -4.293 -2.656 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.006 -2.542 -0.640 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.003 -2.142 -3.666 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.197 -1.391 -1.708 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.080 -3.039 -2.293 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.571 0.249 -3.161 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.152 -0.266 -2.528 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.769 -0.083 -1.424 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.581 -1.699 -3.745 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.141 -2.220 -4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.260 -0.547 -4.056 1.00 0.00 H new ATOM 168 N ASN A 11 -4.611 -3.139 -2.540 1.00 0.00 N ATOM 169 CA ASN A 11 -6.056 -2.948 -2.643 1.00 0.00 C ATOM 170 C ASN A 11 -6.738 -3.281 -1.315 1.00 0.00 C ATOM 171 O ASN A 11 -7.234 -2.390 -0.625 1.00 0.00 O ATOM 172 CB ASN A 11 -6.624 -3.834 -3.760 1.00 0.00 C ATOM 173 CG ASN A 11 -8.149 -3.758 -3.778 1.00 0.00 C ATOM 174 OD1 ASN A 11 -8.728 -2.731 -3.422 1.00 0.00 O ATOM 175 ND2 ASN A 11 -8.838 -4.793 -4.175 1.00 0.00 N ATOM 0 H ASN A 11 -4.224 -3.816 -3.198 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.251 -1.902 -2.881 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.226 -3.515 -4.723 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.307 -4.866 -3.611 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.857 -4.752 -4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.357 -5.643 -4.470 1.00 0.00 H new ATOM 182 N GLU A 12 -6.757 -4.565 -0.968 1.00 0.00 N ATOM 183 CA GLU A 12 -7.380 -5.010 0.275 1.00 0.00 C ATOM 184 C GLU A 12 -6.694 -4.383 1.488 1.00 0.00 C ATOM 185 O GLU A 12 -7.341 -4.081 2.491 1.00 0.00 O ATOM 186 CB GLU A 12 -7.305 -6.536 0.374 1.00 0.00 C ATOM 187 CG GLU A 12 -8.129 -7.017 1.575 1.00 0.00 C ATOM 188 CD GLU A 12 -8.134 -8.541 1.629 1.00 0.00 C ATOM 189 OE1 GLU A 12 -8.718 -9.144 0.743 1.00 0.00 O ATOM 190 OE2 GLU A 12 -7.553 -9.084 2.555 1.00 0.00 O ATOM 0 H GLU A 12 -6.349 -5.314 -1.528 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.423 -4.692 0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.682 -6.989 -0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.268 -6.853 0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.711 -6.614 2.498 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.150 -6.645 1.498 1.00 0.00 H new ATOM 197 N LEU A 13 -5.380 -4.198 1.390 1.00 0.00 N ATOM 198 CA LEU A 13 -4.606 -3.615 2.484 1.00 0.00 C ATOM 199 C LEU A 13 -5.129 -2.221 2.837 1.00 0.00 C ATOM 200 O LEU A 13 -5.645 -2.004 3.933 1.00 0.00 O ATOM 201 CB LEU A 13 -3.126 -3.532 2.083 1.00 0.00 C ATOM 202 CG LEU A 13 -2.247 -3.361 3.328 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.782 -3.604 2.956 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.401 -1.938 3.880 1.00 0.00 C ATOM 0 H LEU A 13 -4.830 -4.442 0.567 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.710 -4.253 3.362 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.836 -4.435 1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.973 -2.694 1.403 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.557 -4.079 4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.157 -3.483 3.841 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.668 -4.616 2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.476 -2.887 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.775 -1.821 4.764 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.095 -1.218 3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.443 -1.762 4.147 1.00 0.00 H new ATOM 216 N ALA A 14 -4.987 -1.284 1.902 1.00 0.00 N ATOM 217 CA ALA A 14 -5.444 0.087 2.121 1.00 0.00 C ATOM 218 C ALA A 14 -6.920 0.115 2.497 1.00 0.00 C ATOM 219 O ALA A 14 -7.326 0.863 3.386 1.00 0.00 O ATOM 220 CB ALA A 14 -5.226 0.919 0.855 1.00 0.00 C ATOM 0 H ALA A 14 -4.561 -1.447 0.990 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.866 0.510 2.943 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.569 1.939 1.027 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.165 0.930 0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.788 0.481 0.030 1.00 0.00 H new ATOM 226 N ALA A 15 -7.716 -0.703 1.815 1.00 0.00 N ATOM 227 CA ALA A 15 -9.147 -0.764 2.083 1.00 0.00 C ATOM 228 C ALA A 15 -9.402 -1.216 3.517 1.00 0.00 C ATOM 229 O ALA A 15 -10.320 -0.731 4.178 1.00 0.00 O ATOM 230 CB ALA A 15 -9.818 -1.735 1.109 1.00 0.00 C ATOM 0 H ALA A 15 -7.396 -1.329 1.077 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.569 0.232 1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.888 -1.776 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.658 -1.393 0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.387 -2.729 1.231 1.00 0.00 H new ATOM 236 N LYS A 16 -8.574 -2.141 3.995 1.00 0.00 N ATOM 237 CA LYS A 16 -8.705 -2.645 5.356 1.00 0.00 C ATOM 238 C LYS A 16 -8.543 -1.502 6.348 1.00 0.00 C ATOM 239 O LYS A 16 -9.478 -1.150 7.064 1.00 0.00 O ATOM 240 CB LYS A 16 -7.654 -3.729 5.630 1.00 0.00 C ATOM 241 CG LYS A 16 -7.991 -4.450 6.940 1.00 0.00 C ATOM 242 CD LYS A 16 -9.082 -5.494 6.681 1.00 0.00 C ATOM 243 CE LYS A 16 -9.255 -6.384 7.915 1.00 0.00 C ATOM 244 NZ LYS A 16 -9.815 -5.579 9.038 1.00 0.00 N ATOM 0 H LYS A 16 -7.809 -2.554 3.462 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.696 -3.084 5.473 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.629 -4.442 4.806 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.662 -3.281 5.694 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.100 -4.932 7.342 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.330 -3.732 7.686 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.023 -4.998 6.445 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.817 -6.103 5.817 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.919 -7.217 7.685 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.295 -6.812 8.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.043 -6.207 9.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.115 -4.873 9.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.679 -5.095 8.721 1.00 0.00 H new ATOM 258 N ALA A 17 -7.344 -0.922 6.369 1.00 0.00 N ATOM 259 CA ALA A 17 -7.048 0.194 7.262 1.00 0.00 C ATOM 260 C ALA A 17 -7.979 1.364 6.981 1.00 0.00 C ATOM 261 O ALA A 17 -8.183 2.217 7.840 1.00 0.00 O ATOM 262 CB ALA A 17 -5.594 0.638 7.079 1.00 0.00 C ATOM 0 H ALA A 17 -6.563 -1.207 5.778 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.199 -0.136 8.290 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.381 1.471 7.749 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.928 -0.193 7.310 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.437 0.953 6.047 1.00 0.00 H new ATOM 268 N LYS A 18 -8.554 1.398 5.782 1.00 0.00 N ATOM 269 CA LYS A 18 -9.470 2.482 5.444 1.00 0.00 C ATOM 270 C LYS A 18 -10.644 2.458 6.414 1.00 0.00 C ATOM 271 O LYS A 18 -10.778 3.340 7.264 1.00 0.00 O ATOM 272 CB LYS A 18 -9.974 2.339 4.002 1.00 0.00 C ATOM 273 CG LYS A 18 -10.727 3.609 3.586 1.00 0.00 C ATOM 274 CD LYS A 18 -9.729 4.663 3.089 1.00 0.00 C ATOM 275 CE LYS A 18 -10.290 6.067 3.340 1.00 0.00 C ATOM 276 NZ LYS A 18 -11.603 6.212 2.649 1.00 0.00 N ATOM 0 H LYS A 18 -8.408 0.707 5.046 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.944 3.433 5.524 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.134 2.166 3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.631 1.473 3.921 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.446 3.376 2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.294 4.001 4.431 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.775 4.545 3.603 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.537 4.523 2.025 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.410 6.236 4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.591 6.820 2.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.845 7.220 2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.542 5.796 1.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.339 5.721 3.195 1.00 0.00 H new ATOM 290 N ALA A 19 -11.473 1.424 6.299 1.00 0.00 N ATOM 291 CA ALA A 19 -12.616 1.273 7.192 1.00 0.00 C ATOM 292 C ALA A 19 -12.148 0.761 8.553 1.00 0.00 C ATOM 293 O ALA A 19 -12.920 0.717 9.513 1.00 0.00 O ATOM 294 CB ALA A 19 -13.624 0.288 6.593 1.00 0.00 C ATOM 0 H ALA A 19 -11.376 0.685 5.603 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.095 2.244 7.317 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.474 0.182 7.267 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.970 0.662 5.629 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.147 -0.682 6.455 1.00 0.00 H new ATOM 300 N GLY A 20 -10.874 0.370 8.618 1.00 0.00 N ATOM 301 CA GLY A 20 -10.283 -0.147 9.850 1.00 0.00 C ATOM 302 C GLY A 20 -9.465 0.926 10.559 1.00 0.00 C ATOM 303 O GLY A 20 -8.781 0.640 11.543 1.00 0.00 O ATOM 0 H GLY A 20 -10.231 0.403 7.827 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.071 -0.505 10.513 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.647 -1.002 9.621 1.00 0.00 H new ATOM 307 N VAL A 21 -9.529 2.153 10.042 1.00 0.00 N ATOM 308 CA VAL A 21 -8.787 3.273 10.619 1.00 0.00 C ATOM 309 C VAL A 21 -7.303 3.157 10.281 1.00 0.00 C ATOM 310 O VAL A 21 -6.564 2.401 10.916 1.00 0.00 O ATOM 311 CB VAL A 21 -8.981 3.324 12.142 1.00 0.00 C ATOM 312 CG1 VAL A 21 -8.744 4.754 12.639 1.00 0.00 C ATOM 313 CG2 VAL A 21 -10.410 2.892 12.488 1.00 0.00 C ATOM 0 H VAL A 21 -10.088 2.396 9.224 1.00 0.00 H new ATOM 0 HA VAL A 21 -9.174 4.197 10.190 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.271 2.651 12.623 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.881 4.791 13.720 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.728 5.061 12.392 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.454 5.428 12.160 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.549 2.928 13.568 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.120 3.566 12.008 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.579 1.875 12.134 1.00 0.00 H new ATOM 323 N ILE A 22 -6.881 3.904 9.265 1.00 0.00 N ATOM 324 CA ILE A 22 -5.491 3.880 8.829 1.00 0.00 C ATOM 325 C ILE A 22 -4.636 4.788 9.710 1.00 0.00 C ATOM 326 O ILE A 22 -5.079 5.857 10.130 1.00 0.00 O ATOM 327 CB ILE A 22 -5.398 4.327 7.364 1.00 0.00 C ATOM 328 CG1 ILE A 22 -3.970 4.104 6.854 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.763 5.811 7.244 1.00 0.00 C ATOM 330 CD1 ILE A 22 -3.966 4.067 5.324 1.00 0.00 C ATOM 0 H ILE A 22 -7.481 4.532 8.730 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.114 2.861 8.918 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.096 3.742 6.765 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.318 4.902 7.209 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.574 3.169 7.251 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.694 6.119 6.201 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.781 5.965 7.602 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.074 6.405 7.844 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.949 3.908 4.967 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.603 3.253 4.978 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.343 5.013 4.936 1.00 0.00 H new ATOM 342 N THR A 23 -3.410 4.349 9.989 1.00 0.00 N ATOM 343 CA THR A 23 -2.495 5.121 10.828 1.00 0.00 C ATOM 344 C THR A 23 -1.276 5.567 10.026 1.00 0.00 C ATOM 345 O THR A 23 -0.965 4.991 8.983 1.00 0.00 O ATOM 346 CB THR A 23 -2.045 4.275 12.028 1.00 0.00 C ATOM 347 OG1 THR A 23 -0.867 3.552 11.689 1.00 0.00 O ATOM 348 CG2 THR A 23 -3.154 3.293 12.416 1.00 0.00 C ATOM 0 H THR A 23 -3.028 3.467 9.648 1.00 0.00 H new ATOM 0 HA THR A 23 -3.020 6.007 11.186 1.00 0.00 H new ATOM 0 HB THR A 23 -1.836 4.934 12.871 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.114 2.681 11.313 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.829 2.695 13.268 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.054 3.847 12.683 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.370 2.636 11.573 1.00 0.00 H new ATOM 356 N GLU A 24 -0.585 6.591 10.525 1.00 0.00 N ATOM 357 CA GLU A 24 0.605 7.099 9.847 1.00 0.00 C ATOM 358 C GLU A 24 1.581 5.956 9.568 1.00 0.00 C ATOM 359 O GLU A 24 2.284 5.958 8.556 1.00 0.00 O ATOM 360 CB GLU A 24 1.289 8.170 10.708 1.00 0.00 C ATOM 361 CG GLU A 24 0.424 9.438 10.743 1.00 0.00 C ATOM 362 CD GLU A 24 -0.781 9.229 11.657 1.00 0.00 C ATOM 363 OE1 GLU A 24 -0.588 9.191 12.862 1.00 0.00 O ATOM 364 OE2 GLU A 24 -1.880 9.109 11.139 1.00 0.00 O ATOM 0 H GLU A 24 -0.826 7.080 11.387 1.00 0.00 H new ATOM 0 HA GLU A 24 0.302 7.546 8.900 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.441 7.794 11.720 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.274 8.401 10.303 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.016 10.282 11.097 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.087 9.685 9.736 1.00 0.00 H new ATOM 371 N GLU A 25 1.610 4.980 10.475 1.00 0.00 N ATOM 372 CA GLU A 25 2.495 3.825 10.330 1.00 0.00 C ATOM 373 C GLU A 25 2.198 3.073 9.034 1.00 0.00 C ATOM 374 O GLU A 25 3.113 2.736 8.282 1.00 0.00 O ATOM 375 CB GLU A 25 2.325 2.877 11.523 1.00 0.00 C ATOM 376 CG GLU A 25 2.337 3.681 12.829 1.00 0.00 C ATOM 377 CD GLU A 25 2.951 2.851 13.956 1.00 0.00 C ATOM 378 OE1 GLU A 25 2.610 1.683 14.064 1.00 0.00 O ATOM 379 OE2 GLU A 25 3.750 3.398 14.700 1.00 0.00 O ATOM 0 H GLU A 25 1.033 4.966 11.316 1.00 0.00 H new ATOM 0 HA GLU A 25 3.523 4.187 10.297 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.388 2.327 11.432 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.128 2.140 11.531 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.907 4.600 12.693 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.321 3.972 13.094 1.00 0.00 H new ATOM 386 N GLU A 26 0.917 2.813 8.777 1.00 0.00 N ATOM 387 CA GLU A 26 0.518 2.100 7.566 1.00 0.00 C ATOM 388 C GLU A 26 0.880 2.913 6.326 1.00 0.00 C ATOM 389 O GLU A 26 1.371 2.367 5.338 1.00 0.00 O ATOM 390 CB GLU A 26 -0.991 1.831 7.584 1.00 0.00 C ATOM 391 CG GLU A 26 -1.270 0.492 8.277 1.00 0.00 C ATOM 392 CD GLU A 26 -0.704 0.504 9.696 1.00 0.00 C ATOM 393 OE1 GLU A 26 -1.345 1.076 10.564 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.361 -0.057 9.893 1.00 0.00 O ATOM 0 H GLU A 26 0.144 3.083 9.386 1.00 0.00 H new ATOM 0 HA GLU A 26 1.051 1.150 7.534 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.507 2.636 8.107 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.379 1.812 6.565 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.344 0.307 8.308 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.822 -0.321 7.706 1.00 0.00 H new ATOM 401 N LYS A 27 0.641 4.221 6.390 1.00 0.00 N ATOM 402 CA LYS A 27 0.950 5.105 5.270 1.00 0.00 C ATOM 403 C LYS A 27 2.404 4.935 4.842 1.00 0.00 C ATOM 404 O LYS A 27 2.706 4.865 3.649 1.00 0.00 O ATOM 405 CB LYS A 27 0.701 6.562 5.675 1.00 0.00 C ATOM 406 CG LYS A 27 -0.734 6.961 5.319 1.00 0.00 C ATOM 407 CD LYS A 27 -0.788 7.437 3.863 1.00 0.00 C ATOM 408 CE LYS A 27 -2.232 7.381 3.355 1.00 0.00 C ATOM 409 NZ LYS A 27 -2.363 8.226 2.134 1.00 0.00 N ATOM 0 H LYS A 27 0.237 4.690 7.201 1.00 0.00 H new ATOM 0 HA LYS A 27 0.304 4.844 4.432 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.868 6.685 6.745 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.408 7.217 5.165 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.404 6.113 5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.078 7.753 5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.405 8.455 3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.149 6.810 3.241 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.510 6.351 3.129 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.915 7.733 4.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.343 8.188 1.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.115 9.209 2.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.722 7.871 1.396 1.00 0.00 H new ATOM 423 N ALA A 28 3.300 4.863 5.825 1.00 0.00 N ATOM 424 CA ALA A 28 4.723 4.695 5.547 1.00 0.00 C ATOM 425 C ALA A 28 4.976 3.379 4.814 1.00 0.00 C ATOM 426 O ALA A 28 5.713 3.338 3.829 1.00 0.00 O ATOM 427 CB ALA A 28 5.517 4.708 6.855 1.00 0.00 C ATOM 0 H ALA A 28 3.066 4.918 6.816 1.00 0.00 H new ATOM 0 HA ALA A 28 5.048 5.521 4.914 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.578 4.582 6.638 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.361 5.658 7.366 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.178 3.893 7.494 1.00 0.00 H new ATOM 433 N GLU A 29 4.358 2.307 5.307 1.00 0.00 N ATOM 434 CA GLU A 29 4.517 0.989 4.701 1.00 0.00 C ATOM 435 C GLU A 29 4.104 1.016 3.231 1.00 0.00 C ATOM 436 O GLU A 29 4.924 0.781 2.342 1.00 0.00 O ATOM 437 CB GLU A 29 3.674 -0.038 5.467 1.00 0.00 C ATOM 438 CG GLU A 29 3.669 -1.373 4.716 1.00 0.00 C ATOM 439 CD GLU A 29 3.297 -2.509 5.667 1.00 0.00 C ATOM 440 OE1 GLU A 29 2.144 -2.571 6.064 1.00 0.00 O ATOM 441 OE2 GLU A 29 4.170 -3.301 5.984 1.00 0.00 O ATOM 0 H GLU A 29 3.745 2.326 6.122 1.00 0.00 H new ATOM 0 HA GLU A 29 5.568 0.705 4.755 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.077 -0.177 6.470 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.654 0.329 5.581 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.958 -1.332 3.890 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.651 -1.559 4.282 1.00 0.00 H new ATOM 448 N GLN A 30 2.826 1.297 2.986 1.00 0.00 N ATOM 449 CA GLN A 30 2.298 1.349 1.622 1.00 0.00 C ATOM 450 C GLN A 30 3.169 2.225 0.718 1.00 0.00 C ATOM 451 O GLN A 30 3.256 1.986 -0.488 1.00 0.00 O ATOM 452 CB GLN A 30 0.866 1.890 1.638 1.00 0.00 C ATOM 453 CG GLN A 30 0.044 1.152 2.703 1.00 0.00 C ATOM 454 CD GLN A 30 -1.374 0.904 2.195 1.00 0.00 C ATOM 455 OE1 GLN A 30 -1.572 0.147 1.245 1.00 0.00 O ATOM 456 NE2 GLN A 30 -2.379 1.503 2.776 1.00 0.00 N ATOM 0 H GLN A 30 2.137 1.492 3.712 1.00 0.00 H new ATOM 0 HA GLN A 30 2.304 0.335 1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.874 2.960 1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.408 1.761 0.658 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.521 0.203 2.949 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.012 1.740 3.620 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.213 2.130 3.563 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.330 1.344 2.442 1.00 0.00 H new ATOM 465 N GLN A 31 3.805 3.238 1.304 1.00 0.00 N ATOM 466 CA GLN A 31 4.661 4.143 0.536 1.00 0.00 C ATOM 467 C GLN A 31 5.782 3.374 -0.156 1.00 0.00 C ATOM 468 O GLN A 31 6.160 3.690 -1.284 1.00 0.00 O ATOM 469 CB GLN A 31 5.271 5.202 1.461 1.00 0.00 C ATOM 470 CG GLN A 31 5.710 6.415 0.635 1.00 0.00 C ATOM 471 CD GLN A 31 4.513 7.314 0.327 1.00 0.00 C ATOM 472 OE1 GLN A 31 4.688 8.441 -0.134 1.00 0.00 O ATOM 473 NE2 GLN A 31 3.300 6.883 0.553 1.00 0.00 N ATOM 0 H GLN A 31 3.745 3.452 2.299 1.00 0.00 H new ATOM 0 HA GLN A 31 4.046 4.628 -0.222 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.542 5.506 2.213 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.125 4.785 1.995 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.466 6.980 1.181 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.171 6.082 -0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 31 3.154 5.949 0.935 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.500 7.481 0.347 1.00 0.00 H new ATOM 482 N LYS A 32 6.312 2.369 0.535 1.00 0.00 N ATOM 483 CA LYS A 32 7.396 1.561 -0.009 1.00 0.00 C ATOM 484 C LYS A 32 6.972 0.884 -1.311 1.00 0.00 C ATOM 485 O LYS A 32 7.554 1.131 -2.367 1.00 0.00 O ATOM 486 CB LYS A 32 7.816 0.502 1.015 1.00 0.00 C ATOM 487 CG LYS A 32 8.969 -0.334 0.451 1.00 0.00 C ATOM 488 CD LYS A 32 9.364 -1.416 1.459 1.00 0.00 C ATOM 489 CE LYS A 32 8.524 -2.673 1.222 1.00 0.00 C ATOM 490 NZ LYS A 32 8.825 -3.678 2.278 1.00 0.00 N ATOM 0 H LYS A 32 6.009 2.096 1.470 1.00 0.00 H new ATOM 0 HA LYS A 32 8.240 2.216 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.123 0.982 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.970 -0.142 1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.671 -0.793 -0.492 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.824 0.307 0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.424 -1.651 1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.213 -1.052 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.463 -2.422 1.235 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.741 -3.088 0.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.254 -4.532 2.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.835 -3.925 2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.597 -3.280 3.211 1.00 0.00 H new ATOM 504 N LEU A 33 5.956 0.028 -1.223 1.00 0.00 N ATOM 505 CA LEU A 33 5.459 -0.686 -2.398 1.00 0.00 C ATOM 506 C LEU A 33 5.087 0.295 -3.508 1.00 0.00 C ATOM 507 O LEU A 33 5.378 0.060 -4.681 1.00 0.00 O ATOM 508 CB LEU A 33 4.233 -1.523 -2.018 1.00 0.00 C ATOM 509 CG LEU A 33 4.656 -2.656 -1.077 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.483 -3.037 -0.170 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.081 -3.878 -1.900 1.00 0.00 C ATOM 0 H LEU A 33 5.463 -0.187 -0.356 1.00 0.00 H new ATOM 0 HA LEU A 33 6.249 -1.342 -2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.486 -0.894 -1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.769 -1.935 -2.914 1.00 0.00 H new ATOM 0 HG LEU A 33 5.494 -2.320 -0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.787 -3.843 0.498 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.183 -2.171 0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.644 -3.369 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.381 -4.682 -1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.245 -4.212 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.919 -3.610 -2.543 1.00 0.00 H new ATOM 523 N ARG A 34 4.444 1.396 -3.125 1.00 0.00 N ATOM 524 CA ARG A 34 4.035 2.412 -4.090 1.00 0.00 C ATOM 525 C ARG A 34 5.251 3.000 -4.803 1.00 0.00 C ATOM 526 O ARG A 34 5.238 3.187 -6.021 1.00 0.00 O ATOM 527 CB ARG A 34 3.271 3.528 -3.370 1.00 0.00 C ATOM 528 CG ARG A 34 2.867 4.613 -4.374 1.00 0.00 C ATOM 529 CD ARG A 34 1.631 5.357 -3.861 1.00 0.00 C ATOM 530 NE ARG A 34 1.598 6.716 -4.395 1.00 0.00 N ATOM 531 CZ ARG A 34 2.358 7.681 -3.887 1.00 0.00 C ATOM 532 NH1 ARG A 34 3.160 7.431 -2.888 1.00 0.00 N ATOM 533 NH2 ARG A 34 2.302 8.884 -4.391 1.00 0.00 N ATOM 0 H ARG A 34 4.196 1.606 -2.158 1.00 0.00 H new ATOM 0 HA ARG A 34 3.389 1.945 -4.833 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.384 3.120 -2.885 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.893 3.959 -2.585 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.690 5.313 -4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.656 4.164 -5.344 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.728 4.822 -4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.643 5.388 -2.771 1.00 0.00 H new ATOM 0 HE ARG A 34 0.977 6.930 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.206 6.492 -2.493 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.741 8.175 -2.502 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.676 9.081 -5.172 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.884 9.627 -4.004 1.00 0.00 H new ATOM 547 N GLN A 35 6.297 3.287 -4.034 1.00 0.00 N ATOM 548 CA GLN A 35 7.519 3.855 -4.594 1.00 0.00 C ATOM 549 C GLN A 35 8.141 2.901 -5.609 1.00 0.00 C ATOM 550 O GLN A 35 8.596 3.323 -6.673 1.00 0.00 O ATOM 551 CB GLN A 35 8.523 4.137 -3.471 1.00 0.00 C ATOM 552 CG GLN A 35 9.652 5.029 -3.999 1.00 0.00 C ATOM 553 CD GLN A 35 10.950 4.726 -3.256 1.00 0.00 C ATOM 554 OE1 GLN A 35 11.369 3.570 -3.176 1.00 0.00 O ATOM 555 NE2 GLN A 35 11.616 5.703 -2.704 1.00 0.00 N ATOM 0 H GLN A 35 6.323 3.136 -3.026 1.00 0.00 H new ATOM 0 HA GLN A 35 7.266 4.787 -5.100 1.00 0.00 H new ATOM 0 HB2 GLN A 35 8.021 4.625 -2.636 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.933 3.200 -3.093 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.788 4.863 -5.068 1.00 0.00 H new ATOM 0 HG3 GLN A 35 9.387 6.079 -3.871 1.00 0.00 H new ATOM 0 HE21 GLN A 35 11.268 6.659 -2.771 1.00 0.00 H new ATOM 0 HE22 GLN A 35 12.485 5.510 -2.205 1.00 0.00 H new ATOM 564 N GLU A 36 8.154 1.613 -5.275 1.00 0.00 N ATOM 565 CA GLU A 36 8.722 0.607 -6.166 1.00 0.00 C ATOM 566 C GLU A 36 7.910 0.516 -7.455 1.00 0.00 C ATOM 567 O GLU A 36 8.474 0.451 -8.549 1.00 0.00 O ATOM 568 CB GLU A 36 8.743 -0.756 -5.466 1.00 0.00 C ATOM 569 CG GLU A 36 9.199 -1.847 -6.447 1.00 0.00 C ATOM 570 CD GLU A 36 10.503 -1.438 -7.133 1.00 0.00 C ATOM 571 OE1 GLU A 36 11.465 -1.181 -6.429 1.00 0.00 O ATOM 572 OE2 GLU A 36 10.519 -1.391 -8.353 1.00 0.00 O ATOM 0 H GLU A 36 7.781 1.244 -4.400 1.00 0.00 H new ATOM 0 HA GLU A 36 9.742 0.899 -6.416 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.415 -0.723 -4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.750 -0.992 -5.083 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.341 -2.787 -5.914 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.425 -2.018 -7.196 1.00 0.00 H new ATOM 579 N TYR A 37 6.586 0.516 -7.322 1.00 0.00 N ATOM 580 CA TYR A 37 5.711 0.435 -8.486 1.00 0.00 C ATOM 581 C TYR A 37 6.102 1.488 -9.519 1.00 0.00 C ATOM 582 O TYR A 37 6.277 1.178 -10.698 1.00 0.00 O ATOM 583 CB TYR A 37 4.253 0.636 -8.063 1.00 0.00 C ATOM 584 CG TYR A 37 3.354 0.486 -9.270 1.00 0.00 C ATOM 585 CD1 TYR A 37 3.196 -0.767 -9.873 1.00 0.00 C ATOM 586 CD2 TYR A 37 2.685 1.602 -9.789 1.00 0.00 C ATOM 587 CE1 TYR A 37 2.373 -0.906 -10.996 1.00 0.00 C ATOM 588 CE2 TYR A 37 1.859 1.463 -10.912 1.00 0.00 C ATOM 589 CZ TYR A 37 1.703 0.209 -11.515 1.00 0.00 C ATOM 590 OH TYR A 37 0.893 0.073 -12.624 1.00 0.00 O ATOM 0 H TYR A 37 6.100 0.571 -6.427 1.00 0.00 H new ATOM 0 HA TYR A 37 5.819 -0.553 -8.934 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.980 -0.093 -7.300 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.124 1.624 -7.620 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.710 -1.628 -9.471 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.806 2.569 -9.324 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.254 -1.873 -11.462 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.343 2.323 -11.313 1.00 0.00 H new ATOM 0 HH TYR A 37 1.080 0.798 -13.257 1.00 0.00 H new ATOM 600 N LEU A 38 6.246 2.731 -9.064 1.00 0.00 N ATOM 601 CA LEU A 38 6.629 3.826 -9.948 1.00 0.00 C ATOM 602 C LEU A 38 7.985 3.543 -10.587 1.00 0.00 C ATOM 603 O LEU A 38 8.175 3.760 -11.784 1.00 0.00 O ATOM 604 CB LEU A 38 6.690 5.139 -9.156 1.00 0.00 C ATOM 605 CG LEU A 38 5.431 5.976 -9.426 1.00 0.00 C ATOM 606 CD1 LEU A 38 5.412 6.443 -10.888 1.00 0.00 C ATOM 607 CD2 LEU A 38 4.181 5.133 -9.143 1.00 0.00 C ATOM 0 H LEU A 38 6.103 3.003 -8.091 1.00 0.00 H new ATOM 0 HA LEU A 38 5.882 3.916 -10.737 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.773 4.927 -8.090 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.579 5.703 -9.439 1.00 0.00 H new ATOM 0 HG LEU A 38 5.439 6.848 -8.772 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.515 7.036 -11.069 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.295 7.050 -11.087 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.412 5.575 -11.547 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.289 5.729 -9.335 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.179 4.257 -9.791 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.186 4.813 -8.101 1.00 0.00 H new ATOM 619 N LYS A 39 8.924 3.051 -9.778 1.00 0.00 N ATOM 620 CA LYS A 39 10.258 2.732 -10.276 1.00 0.00 C ATOM 621 C LYS A 39 10.187 1.592 -11.289 1.00 0.00 C ATOM 622 O LYS A 39 11.109 1.396 -12.084 1.00 0.00 O ATOM 623 CB LYS A 39 11.172 2.344 -9.110 1.00 0.00 C ATOM 624 CG LYS A 39 11.749 3.613 -8.477 1.00 0.00 C ATOM 625 CD LYS A 39 12.514 3.254 -7.199 1.00 0.00 C ATOM 626 CE LYS A 39 13.523 4.360 -6.866 1.00 0.00 C ATOM 627 NZ LYS A 39 12.986 5.686 -7.295 1.00 0.00 N ATOM 0 H LYS A 39 8.786 2.867 -8.784 1.00 0.00 H new ATOM 0 HA LYS A 39 10.668 3.612 -10.771 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.612 1.775 -8.367 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.978 1.701 -9.463 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.414 4.112 -9.182 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.946 4.313 -8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.816 3.125 -6.371 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.032 2.304 -7.330 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.725 4.369 -5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.471 4.162 -7.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.472 6.443 -6.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.146 5.812 -8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.966 5.728 -7.097 1.00 0.00 H new ATOM 641 N GLY A 40 9.077 0.854 -11.262 1.00 0.00 N ATOM 642 CA GLY A 40 8.875 -0.259 -12.185 1.00 0.00 C ATOM 643 C GLY A 40 8.053 0.189 -13.390 1.00 0.00 C ATOM 644 O GLY A 40 8.060 -0.462 -14.435 1.00 0.00 O ATOM 0 H GLY A 40 8.306 1.008 -10.612 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.839 -0.643 -12.518 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.366 -1.076 -11.673 1.00 0.00 H new ATOM 648 N PHE A 41 7.348 1.308 -13.233 1.00 0.00 N ATOM 649 CA PHE A 41 6.523 1.846 -14.310 1.00 0.00 C ATOM 650 C PHE A 41 7.392 2.264 -15.494 1.00 0.00 C ATOM 651 O PHE A 41 7.979 3.348 -15.497 1.00 0.00 O ATOM 652 CB PHE A 41 5.720 3.051 -13.803 1.00 0.00 C ATOM 653 CG PHE A 41 4.396 3.126 -14.531 1.00 0.00 C ATOM 654 CD1 PHE A 41 4.360 3.416 -15.902 1.00 0.00 C ATOM 655 CD2 PHE A 41 3.202 2.909 -13.832 1.00 0.00 C ATOM 656 CE1 PHE A 41 3.131 3.486 -16.571 1.00 0.00 C ATOM 657 CE2 PHE A 41 1.975 2.978 -14.501 1.00 0.00 C ATOM 658 CZ PHE A 41 1.940 3.268 -15.870 1.00 0.00 C ATOM 0 H PHE A 41 7.332 1.857 -12.373 1.00 0.00 H new ATOM 0 HA PHE A 41 5.835 1.068 -14.640 1.00 0.00 H new ATOM 0 HB2 PHE A 41 5.551 2.962 -12.730 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.285 3.969 -13.961 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.280 3.585 -16.443 1.00 0.00 H new ATOM 0 HD2 PHE A 41 3.228 2.688 -12.775 1.00 0.00 H new ATOM 0 HE1 PHE A 41 3.103 3.708 -17.628 1.00 0.00 H new ATOM 0 HE2 PHE A 41 1.055 2.808 -13.961 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.993 3.324 -16.386 1.00 0.00 H new ATOM 668 N ARG A 42 7.466 1.393 -16.497 1.00 0.00 N ATOM 669 CA ARG A 42 8.263 1.669 -17.688 1.00 0.00 C ATOM 670 C ARG A 42 7.550 2.680 -18.584 1.00 0.00 C ATOM 671 O ARG A 42 6.876 2.306 -19.546 1.00 0.00 O ATOM 672 CB ARG A 42 8.504 0.373 -18.469 1.00 0.00 C ATOM 673 CG ARG A 42 9.570 -0.469 -17.760 1.00 0.00 C ATOM 674 CD ARG A 42 9.744 -1.800 -18.497 1.00 0.00 C ATOM 675 NE ARG A 42 10.896 -2.526 -17.968 1.00 0.00 N ATOM 676 CZ ARG A 42 11.322 -3.657 -18.529 1.00 0.00 C ATOM 677 NH1 ARG A 42 10.710 -4.147 -19.574 1.00 0.00 N ATOM 678 NH2 ARG A 42 12.355 -4.278 -18.031 1.00 0.00 N ATOM 0 H ARG A 42 6.985 0.493 -16.509 1.00 0.00 H new ATOM 0 HA ARG A 42 9.220 2.086 -17.375 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.575 -0.192 -18.550 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.826 0.604 -19.484 1.00 0.00 H new ATOM 0 HG2 ARG A 42 10.517 0.071 -17.734 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.277 -0.650 -16.726 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.843 -2.404 -18.388 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.879 -1.618 -19.563 1.00 0.00 H new ATOM 0 HE ARG A 42 11.385 -2.159 -17.151 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.901 -3.663 -19.965 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.041 -5.013 -19.999 1.00 0.00 H new ATOM 0 HH21 ARG A 42 12.834 -3.898 -17.215 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.684 -5.144 -18.458 1.00 0.00 H new TER 692 ARG A 42