USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 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 Set 1.1: A 3 SER OG : rot -170:sc= -0.158 USER MOD Set 1.2: A 6 LYS NZ :NH3+ 143:sc= 0.251 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.037) USER MOD Single : A 11 ASN : amide:sc= -0.0153 K(o=-0.015,f=-0.52) USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= -0.0853 (180deg=-0.607) USER MOD Single : A 18 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.279) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.319 X(o=-0.32,f=-0.49) USER MOD Single : A 31 GLN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.406 -12.299 -13.686 1.00 0.00 N ATOM 2 CA MET A 1 6.027 -10.995 -14.054 1.00 0.00 C ATOM 3 C MET A 1 5.685 -9.955 -12.990 1.00 0.00 C ATOM 4 O MET A 1 6.574 -9.314 -12.429 1.00 0.00 O ATOM 5 CB MET A 1 5.495 -10.546 -15.419 1.00 0.00 C ATOM 6 CG MET A 1 6.434 -9.494 -16.020 1.00 0.00 C ATOM 7 SD MET A 1 7.922 -10.304 -16.655 1.00 0.00 S ATOM 8 CE MET A 1 8.863 -8.802 -17.023 1.00 0.00 C ATOM 0 H1 MET A 1 5.637 -13.010 -14.409 1.00 0.00 H new ATOM 0 H2 MET A 1 5.773 -12.611 -12.764 1.00 0.00 H new ATOM 0 H3 MET A 1 4.374 -12.188 -13.628 1.00 0.00 H new ATOM 0 HA MET A 1 7.110 -11.104 -14.112 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.417 -11.402 -16.089 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.492 -10.133 -15.311 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.929 -8.957 -16.823 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.703 -8.757 -15.263 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.836 -9.073 -17.434 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.318 -8.200 -17.750 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.003 -8.227 -16.108 1.00 0.00 H new ATOM 20 N ILE A 2 4.391 -9.799 -12.721 1.00 0.00 N ATOM 21 CA ILE A 2 3.928 -8.838 -11.722 1.00 0.00 C ATOM 22 C ILE A 2 3.527 -9.559 -10.436 1.00 0.00 C ATOM 23 O ILE A 2 3.330 -8.929 -9.396 1.00 0.00 O ATOM 24 CB ILE A 2 2.732 -8.049 -12.273 1.00 0.00 C ATOM 25 CG1 ILE A 2 2.378 -6.908 -11.309 1.00 0.00 C ATOM 26 CG2 ILE A 2 1.523 -8.978 -12.428 1.00 0.00 C ATOM 27 CD1 ILE A 2 1.618 -5.814 -12.064 1.00 0.00 C ATOM 0 H ILE A 2 3.646 -10.324 -13.179 1.00 0.00 H new ATOM 0 HA ILE A 2 4.741 -8.148 -11.497 1.00 0.00 H new ATOM 0 HB ILE A 2 2.996 -7.635 -13.246 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.769 -7.288 -10.488 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.286 -6.496 -10.868 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.677 -8.412 -12.819 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.770 -9.785 -13.118 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.260 -9.398 -11.457 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.368 -5.005 -11.378 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.242 -5.427 -12.869 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.702 -6.230 -12.483 1.00 0.00 H new ATOM 39 N SER A 3 3.407 -10.887 -10.523 1.00 0.00 N ATOM 40 CA SER A 3 3.028 -11.708 -9.373 1.00 0.00 C ATOM 41 C SER A 3 1.537 -11.569 -9.072 1.00 0.00 C ATOM 42 O SER A 3 0.892 -12.528 -8.647 1.00 0.00 O ATOM 43 CB SER A 3 3.842 -11.313 -8.135 1.00 0.00 C ATOM 44 OG SER A 3 5.172 -11.000 -8.526 1.00 0.00 O ATOM 0 H SER A 3 3.568 -11.416 -11.380 1.00 0.00 H new ATOM 0 HA SER A 3 3.241 -12.748 -9.622 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.384 -10.455 -7.643 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.846 -12.129 -7.413 1.00 0.00 H new ATOM 0 HG SER A 3 5.733 -10.902 -7.728 1.00 0.00 H new ATOM 50 N ASN A 4 1.000 -10.367 -9.294 1.00 0.00 N ATOM 51 CA ASN A 4 -0.415 -10.096 -9.048 1.00 0.00 C ATOM 52 C ASN A 4 -0.700 -10.000 -7.551 1.00 0.00 C ATOM 53 O ASN A 4 -1.631 -9.309 -7.133 1.00 0.00 O ATOM 54 CB ASN A 4 -1.288 -11.190 -9.674 1.00 0.00 C ATOM 55 CG ASN A 4 -2.627 -10.604 -10.113 1.00 0.00 C ATOM 56 OD1 ASN A 4 -3.681 -11.089 -9.702 1.00 0.00 O ATOM 57 ND2 ASN A 4 -2.647 -9.585 -10.929 1.00 0.00 N ATOM 0 H ASN A 4 1.526 -9.566 -9.644 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.658 -9.139 -9.510 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.776 -11.629 -10.530 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.451 -11.992 -8.954 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.538 -9.188 -11.228 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.772 -9.186 -11.268 1.00 0.00 H new ATOM 64 N ALA A 5 0.107 -10.692 -6.747 1.00 0.00 N ATOM 65 CA ALA A 5 -0.066 -10.670 -5.298 1.00 0.00 C ATOM 66 C ALA A 5 0.084 -9.246 -4.772 1.00 0.00 C ATOM 67 O ALA A 5 -0.370 -8.929 -3.671 1.00 0.00 O ATOM 68 CB ALA A 5 0.971 -11.578 -4.634 1.00 0.00 C ATOM 0 H ALA A 5 0.881 -11.270 -7.073 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.066 -11.033 -5.059 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.835 -11.556 -3.553 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.845 -12.599 -4.995 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.973 -11.227 -4.881 1.00 0.00 H new ATOM 74 N LYS A 6 0.716 -8.391 -5.574 1.00 0.00 N ATOM 75 CA LYS A 6 0.914 -6.997 -5.195 1.00 0.00 C ATOM 76 C LYS A 6 -0.422 -6.265 -5.188 1.00 0.00 C ATOM 77 O LYS A 6 -0.729 -5.520 -4.256 1.00 0.00 O ATOM 78 CB LYS A 6 1.863 -6.316 -6.186 1.00 0.00 C ATOM 79 CG LYS A 6 3.276 -6.882 -6.021 1.00 0.00 C ATOM 80 CD LYS A 6 4.168 -6.369 -7.154 1.00 0.00 C ATOM 81 CE LYS A 6 5.599 -6.870 -6.951 1.00 0.00 C ATOM 82 NZ LYS A 6 5.701 -8.286 -7.401 1.00 0.00 N ATOM 0 H LYS A 6 1.098 -8.640 -6.487 1.00 0.00 H new ATOM 0 HA LYS A 6 1.349 -6.963 -4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.514 -6.475 -7.206 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.870 -5.239 -6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.688 -6.584 -5.057 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.246 -7.972 -6.032 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.785 -6.712 -8.115 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.154 -5.279 -7.176 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.296 -6.248 -7.513 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.877 -6.791 -5.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.624 -8.441 -7.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.608 -8.919 -6.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.942 -8.489 -8.083 1.00 0.00 H new ATOM 96 N ILE A 7 -1.215 -6.489 -6.234 1.00 0.00 N ATOM 97 CA ILE A 7 -2.524 -5.855 -6.345 1.00 0.00 C ATOM 98 C ILE A 7 -3.374 -6.180 -5.122 1.00 0.00 C ATOM 99 O ILE A 7 -3.845 -5.281 -4.428 1.00 0.00 O ATOM 100 CB ILE A 7 -3.242 -6.342 -7.611 1.00 0.00 C ATOM 101 CG1 ILE A 7 -2.318 -6.182 -8.830 1.00 0.00 C ATOM 102 CG2 ILE A 7 -4.524 -5.527 -7.826 1.00 0.00 C ATOM 103 CD1 ILE A 7 -1.749 -4.760 -8.881 1.00 0.00 C ATOM 0 H ILE A 7 -0.974 -7.102 -7.013 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.381 -4.776 -6.405 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.499 -7.394 -7.492 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.504 -6.905 -8.776 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.872 -6.393 -9.745 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.030 -5.876 -8.726 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.183 -5.652 -6.967 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.270 -4.473 -7.938 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.097 -4.660 -9.748 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.567 -4.043 -8.957 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.178 -4.564 -7.973 1.00 0.00 H new ATOM 115 N ALA A 8 -3.561 -7.474 -4.868 1.00 0.00 N ATOM 116 CA ALA A 8 -4.358 -7.923 -3.730 1.00 0.00 C ATOM 117 C ALA A 8 -3.825 -7.339 -2.423 1.00 0.00 C ATOM 118 O ALA A 8 -4.595 -7.016 -1.519 1.00 0.00 O ATOM 119 CB ALA A 8 -4.334 -9.451 -3.651 1.00 0.00 C ATOM 0 H ALA A 8 -3.172 -8.228 -5.434 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.381 -7.576 -3.874 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.930 -9.781 -2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.748 -9.869 -4.568 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.306 -9.793 -3.528 1.00 0.00 H new ATOM 125 N ARG A 9 -2.503 -7.211 -2.332 1.00 0.00 N ATOM 126 CA ARG A 9 -1.875 -6.671 -1.130 1.00 0.00 C ATOM 127 C ARG A 9 -2.344 -5.242 -0.869 1.00 0.00 C ATOM 128 O ARG A 9 -3.166 -5.001 0.016 1.00 0.00 O ATOM 129 CB ARG A 9 -0.351 -6.697 -1.285 1.00 0.00 C ATOM 130 CG ARG A 9 0.310 -6.277 0.033 1.00 0.00 C ATOM 131 CD ARG A 9 1.803 -6.608 -0.015 1.00 0.00 C ATOM 132 NE ARG A 9 1.996 -8.034 -0.262 1.00 0.00 N ATOM 133 CZ ARG A 9 3.209 -8.546 -0.447 1.00 0.00 C ATOM 134 NH1 ARG A 9 4.260 -7.772 -0.418 1.00 0.00 N ATOM 135 NH2 ARG A 9 3.348 -9.825 -0.662 1.00 0.00 N ATOM 0 H ARG A 9 -1.850 -7.472 -3.071 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.165 -7.290 -0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.021 -7.697 -1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.046 -6.024 -2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.169 -5.209 0.198 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.161 -6.794 0.869 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.287 -6.027 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.276 -6.327 0.926 1.00 0.00 H new ATOM 0 HE ARG A 9 1.184 -8.650 -0.293 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.152 -6.771 -0.253 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.189 -8.168 -0.560 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.527 -10.430 -0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.278 -10.220 -0.804 1.00 0.00 H new ATOM 149 N ILE A 10 -1.811 -4.300 -1.643 1.00 0.00 N ATOM 150 CA ILE A 10 -2.172 -2.892 -1.493 1.00 0.00 C ATOM 151 C ILE A 10 -3.688 -2.706 -1.544 1.00 0.00 C ATOM 152 O ILE A 10 -4.235 -1.841 -0.862 1.00 0.00 O ATOM 153 CB ILE A 10 -1.507 -2.065 -2.600 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.016 -2.104 -2.410 1.00 0.00 C ATOM 155 CG2 ILE A 10 -1.995 -0.613 -2.525 1.00 0.00 C ATOM 156 CD1 ILE A 10 0.708 -1.499 -3.634 1.00 0.00 C ATOM 0 H ILE A 10 -1.129 -4.485 -2.379 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.819 -2.549 -0.520 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.768 -2.481 -3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.294 -1.550 -1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.347 -3.132 -2.265 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.520 -0.028 -3.313 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.077 -0.586 -2.654 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.735 -0.191 -1.554 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.788 -1.529 -3.493 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.442 -2.071 -4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.387 -0.465 -3.759 1.00 0.00 H new ATOM 168 N ASN A 11 -4.359 -3.523 -2.353 1.00 0.00 N ATOM 169 CA ASN A 11 -5.812 -3.437 -2.482 1.00 0.00 C ATOM 170 C ASN A 11 -6.486 -3.640 -1.127 1.00 0.00 C ATOM 171 O ASN A 11 -7.217 -2.769 -0.653 1.00 0.00 O ATOM 172 CB ASN A 11 -6.307 -4.497 -3.475 1.00 0.00 C ATOM 173 CG ASN A 11 -7.831 -4.563 -3.477 1.00 0.00 C ATOM 174 OD1 ASN A 11 -8.503 -3.539 -3.351 1.00 0.00 O ATOM 175 ND2 ASN A 11 -8.420 -5.720 -3.617 1.00 0.00 N ATOM 0 H ASN A 11 -3.924 -4.247 -2.925 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.071 -2.445 -2.851 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.947 -4.261 -4.476 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.896 -5.471 -3.210 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.438 -5.777 -3.622 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.862 -6.567 -3.721 1.00 0.00 H new ATOM 182 N GLU A 12 -6.234 -4.791 -0.512 1.00 0.00 N ATOM 183 CA GLU A 12 -6.820 -5.102 0.788 1.00 0.00 C ATOM 184 C GLU A 12 -6.409 -4.066 1.833 1.00 0.00 C ATOM 185 O GLU A 12 -7.244 -3.567 2.589 1.00 0.00 O ATOM 186 CB GLU A 12 -6.371 -6.494 1.242 1.00 0.00 C ATOM 187 CG GLU A 12 -7.209 -6.936 2.446 1.00 0.00 C ATOM 188 CD GLU A 12 -6.737 -8.300 2.945 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.544 -8.457 3.150 1.00 0.00 O ATOM 190 OE2 GLU A 12 -7.577 -9.169 3.117 1.00 0.00 O ATOM 0 H GLU A 12 -5.631 -5.521 -0.890 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.905 -5.082 0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.483 -7.208 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.314 -6.478 1.508 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.127 -6.200 3.246 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.261 -6.987 2.167 1.00 0.00 H new ATOM 197 N LEU A 13 -5.115 -3.753 1.873 1.00 0.00 N ATOM 198 CA LEU A 13 -4.598 -2.781 2.833 1.00 0.00 C ATOM 199 C LEU A 13 -5.255 -1.417 2.628 1.00 0.00 C ATOM 200 O LEU A 13 -5.775 -0.821 3.572 1.00 0.00 O ATOM 201 CB LEU A 13 -3.078 -2.651 2.681 1.00 0.00 C ATOM 202 CG LEU A 13 -2.383 -3.228 3.920 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.898 -3.446 3.619 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.523 -2.250 5.093 1.00 0.00 C ATOM 0 H LEU A 13 -4.410 -4.156 1.256 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.832 -3.133 3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.746 -3.179 1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.804 -1.604 2.553 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.847 -4.179 4.182 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.405 -3.856 4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.794 -4.143 2.787 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.437 -2.494 3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.028 -2.663 5.972 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.061 -1.298 4.830 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.579 -2.093 5.312 1.00 0.00 H new ATOM 216 N ALA A 14 -5.227 -0.932 1.389 1.00 0.00 N ATOM 217 CA ALA A 14 -5.824 0.361 1.066 1.00 0.00 C ATOM 218 C ALA A 14 -7.292 0.392 1.482 1.00 0.00 C ATOM 219 O ALA A 14 -7.798 1.422 1.930 1.00 0.00 O ATOM 220 CB ALA A 14 -5.711 0.630 -0.437 1.00 0.00 C ATOM 0 H ALA A 14 -4.800 -1.412 0.597 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.286 1.135 1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.159 1.596 -0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.660 0.638 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.233 -0.153 -0.987 1.00 0.00 H new ATOM 226 N ALA A 15 -7.969 -0.744 1.330 1.00 0.00 N ATOM 227 CA ALA A 15 -9.380 -0.843 1.691 1.00 0.00 C ATOM 228 C ALA A 15 -9.575 -0.579 3.181 1.00 0.00 C ATOM 229 O ALA A 15 -10.528 0.086 3.580 1.00 0.00 O ATOM 230 CB ALA A 15 -9.913 -2.235 1.346 1.00 0.00 C ATOM 0 H ALA A 15 -7.565 -1.605 0.961 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.931 -0.092 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.966 -2.299 1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.804 -2.411 0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.349 -2.987 1.897 1.00 0.00 H new ATOM 236 N LYS A 16 -8.660 -1.100 3.994 1.00 0.00 N ATOM 237 CA LYS A 16 -8.725 -0.913 5.441 1.00 0.00 C ATOM 238 C LYS A 16 -8.583 0.564 5.776 1.00 0.00 C ATOM 239 O LYS A 16 -9.436 1.151 6.443 1.00 0.00 O ATOM 240 CB LYS A 16 -7.612 -1.711 6.129 1.00 0.00 C ATOM 241 CG LYS A 16 -8.055 -2.104 7.543 1.00 0.00 C ATOM 242 CD LYS A 16 -8.756 -3.467 7.504 1.00 0.00 C ATOM 243 CE LYS A 16 -9.398 -3.755 8.865 1.00 0.00 C ATOM 244 NZ LYS A 16 -8.409 -3.494 9.949 1.00 0.00 N ATOM 0 H LYS A 16 -7.865 -1.655 3.676 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.689 -1.273 5.800 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.380 -2.604 5.549 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.700 -1.116 6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.191 -2.147 8.206 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.729 -1.349 7.946 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.517 -3.474 6.723 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.038 -4.249 7.256 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.278 -3.127 9.003 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.735 -4.791 8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.736 -3.936 10.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.487 -3.895 9.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.312 -2.468 10.091 1.00 0.00 H new ATOM 258 N ALA A 17 -7.497 1.158 5.290 1.00 0.00 N ATOM 259 CA ALA A 17 -7.236 2.573 5.513 1.00 0.00 C ATOM 260 C ALA A 17 -8.405 3.392 4.987 1.00 0.00 C ATOM 261 O ALA A 17 -8.689 4.483 5.483 1.00 0.00 O ATOM 262 CB ALA A 17 -5.950 2.988 4.796 1.00 0.00 C ATOM 0 H ALA A 17 -6.784 0.680 4.739 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.118 2.752 6.582 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.763 4.048 4.969 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.114 2.405 5.182 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.055 2.808 3.726 1.00 0.00 H new ATOM 268 N LYS A 18 -9.093 2.837 3.991 1.00 0.00 N ATOM 269 CA LYS A 18 -10.252 3.504 3.410 1.00 0.00 C ATOM 270 C LYS A 18 -11.484 3.190 4.248 1.00 0.00 C ATOM 271 O LYS A 18 -12.415 3.992 4.338 1.00 0.00 O ATOM 272 CB LYS A 18 -10.471 3.033 1.970 1.00 0.00 C ATOM 273 CG LYS A 18 -9.583 3.844 1.022 1.00 0.00 C ATOM 274 CD LYS A 18 -9.722 3.301 -0.403 1.00 0.00 C ATOM 275 CE LYS A 18 -8.999 4.232 -1.380 1.00 0.00 C ATOM 276 NZ LYS A 18 -7.525 4.093 -1.201 1.00 0.00 N ATOM 0 H LYS A 18 -8.869 1.934 3.573 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.078 4.580 3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.237 1.972 1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.519 3.152 1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.868 4.896 1.051 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.543 3.787 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.302 2.297 -0.463 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.775 3.222 -0.672 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.276 3.987 -2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.301 5.265 -1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.111 5.025 -0.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.331 3.447 -0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.104 3.710 -2.071 1.00 0.00 H new ATOM 290 N ALA A 19 -11.467 2.011 4.864 1.00 0.00 N ATOM 291 CA ALA A 19 -12.567 1.568 5.707 1.00 0.00 C ATOM 292 C ALA A 19 -12.548 2.311 7.039 1.00 0.00 C ATOM 293 O ALA A 19 -13.363 3.207 7.266 1.00 0.00 O ATOM 294 CB ALA A 19 -12.471 0.059 5.952 1.00 0.00 C ATOM 0 H ALA A 19 -10.698 1.344 4.793 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.504 1.786 5.195 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.300 -0.260 6.584 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.517 -0.468 4.999 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.528 -0.170 6.448 1.00 0.00 H new ATOM 300 N GLY A 20 -11.619 1.934 7.921 1.00 0.00 N ATOM 301 CA GLY A 20 -11.521 2.578 9.226 1.00 0.00 C ATOM 302 C GLY A 20 -10.388 3.595 9.254 1.00 0.00 C ATOM 303 O GLY A 20 -10.626 4.799 9.169 1.00 0.00 O ATOM 0 H GLY A 20 -10.934 1.196 7.756 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.463 3.073 9.462 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.355 1.824 9.995 1.00 0.00 H new ATOM 307 N VAL A 21 -9.159 3.090 9.366 1.00 0.00 N ATOM 308 CA VAL A 21 -7.966 3.938 9.405 1.00 0.00 C ATOM 309 C VAL A 21 -6.787 3.149 9.969 1.00 0.00 C ATOM 310 O VAL A 21 -6.634 3.027 11.186 1.00 0.00 O ATOM 311 CB VAL A 21 -8.206 5.195 10.265 1.00 0.00 C ATOM 312 CG1 VAL A 21 -8.878 4.810 11.590 1.00 0.00 C ATOM 313 CG2 VAL A 21 -6.866 5.888 10.554 1.00 0.00 C ATOM 0 H VAL A 21 -8.963 2.091 9.432 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.742 4.255 8.387 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.859 5.876 9.719 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.042 5.706 12.189 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.835 4.329 11.386 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.235 4.121 12.137 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.039 6.776 11.162 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.210 5.203 11.091 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.396 6.178 9.614 1.00 0.00 H new ATOM 323 N ILE A 22 -5.958 2.612 9.077 1.00 0.00 N ATOM 324 CA ILE A 22 -4.790 1.835 9.496 1.00 0.00 C ATOM 325 C ILE A 22 -3.866 2.677 10.380 1.00 0.00 C ATOM 326 O ILE A 22 -4.223 3.780 10.799 1.00 0.00 O ATOM 327 CB ILE A 22 -4.016 1.335 8.270 1.00 0.00 C ATOM 328 CG1 ILE A 22 -3.543 2.534 7.435 1.00 0.00 C ATOM 329 CG2 ILE A 22 -4.920 0.439 7.420 1.00 0.00 C ATOM 330 CD1 ILE A 22 -2.564 2.057 6.360 1.00 0.00 C ATOM 0 H ILE A 22 -6.070 2.698 8.067 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.142 0.979 10.072 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.150 0.761 8.600 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.397 3.026 6.970 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.062 3.271 8.078 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.367 0.085 6.550 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.248 -0.415 8.013 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.790 1.007 7.091 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.230 2.909 5.769 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.704 1.585 6.835 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.060 1.337 5.710 1.00 0.00 H new ATOM 342 N THR A 23 -2.675 2.151 10.660 1.00 0.00 N ATOM 343 CA THR A 23 -1.710 2.860 11.496 1.00 0.00 C ATOM 344 C THR A 23 -0.721 3.640 10.635 1.00 0.00 C ATOM 345 O THR A 23 -0.371 3.214 9.534 1.00 0.00 O ATOM 346 CB THR A 23 -0.947 1.860 12.374 1.00 0.00 C ATOM 347 OG1 THR A 23 -1.876 1.030 13.058 1.00 0.00 O ATOM 348 CG2 THR A 23 -0.087 2.614 13.392 1.00 0.00 C ATOM 0 H THR A 23 -2.357 1.242 10.323 1.00 0.00 H new ATOM 0 HA THR A 23 -2.253 3.562 12.129 1.00 0.00 H new ATOM 0 HB THR A 23 -0.301 1.246 11.746 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.391 0.389 13.618 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.453 1.899 14.013 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.626 3.249 12.866 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.727 3.232 14.022 1.00 0.00 H new ATOM 356 N GLU A 24 -0.274 4.784 11.152 1.00 0.00 N ATOM 357 CA GLU A 24 0.680 5.627 10.434 1.00 0.00 C ATOM 358 C GLU A 24 1.887 4.807 9.986 1.00 0.00 C ATOM 359 O GLU A 24 2.369 4.957 8.862 1.00 0.00 O ATOM 360 CB GLU A 24 1.141 6.778 11.335 1.00 0.00 C ATOM 361 CG GLU A 24 1.798 7.873 10.487 1.00 0.00 C ATOM 362 CD GLU A 24 0.789 8.447 9.492 1.00 0.00 C ATOM 363 OE1 GLU A 24 -0.285 8.836 9.922 1.00 0.00 O ATOM 364 OE2 GLU A 24 1.106 8.490 8.314 1.00 0.00 O ATOM 0 H GLU A 24 -0.556 5.147 12.062 1.00 0.00 H new ATOM 0 HA GLU A 24 0.187 6.035 9.551 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.290 7.188 11.879 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.847 6.409 12.079 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.175 8.666 11.133 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.655 7.464 9.952 1.00 0.00 H new ATOM 371 N GLU A 25 2.367 3.937 10.874 1.00 0.00 N ATOM 372 CA GLU A 25 3.514 3.089 10.566 1.00 0.00 C ATOM 373 C GLU A 25 3.223 2.237 9.334 1.00 0.00 C ATOM 374 O GLU A 25 4.009 2.209 8.386 1.00 0.00 O ATOM 375 CB GLU A 25 3.828 2.185 11.760 1.00 0.00 C ATOM 376 CG GLU A 25 5.240 1.609 11.613 1.00 0.00 C ATOM 377 CD GLU A 25 5.474 0.519 12.655 1.00 0.00 C ATOM 378 OE1 GLU A 25 5.469 0.840 13.833 1.00 0.00 O ATOM 379 OE2 GLU A 25 5.656 -0.621 12.261 1.00 0.00 O ATOM 0 H GLU A 25 1.980 3.802 11.808 1.00 0.00 H new ATOM 0 HA GLU A 25 4.376 3.724 10.360 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.751 2.752 12.688 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.099 1.377 11.818 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.371 1.199 10.611 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.979 2.402 11.733 1.00 0.00 H new ATOM 386 N GLU A 26 2.080 1.554 9.351 1.00 0.00 N ATOM 387 CA GLU A 26 1.688 0.716 8.225 1.00 0.00 C ATOM 388 C GLU A 26 1.525 1.576 6.979 1.00 0.00 C ATOM 389 O GLU A 26 1.958 1.198 5.890 1.00 0.00 O ATOM 390 CB GLU A 26 0.373 -0.006 8.539 1.00 0.00 C ATOM 391 CG GLU A 26 0.133 -1.118 7.509 1.00 0.00 C ATOM 392 CD GLU A 26 0.950 -2.368 7.854 1.00 0.00 C ATOM 393 OE1 GLU A 26 1.836 -2.276 8.690 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.677 -3.404 7.268 1.00 0.00 O ATOM 0 H GLU A 26 1.416 1.565 10.125 1.00 0.00 H new ATOM 0 HA GLU A 26 2.464 -0.029 8.048 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.410 -0.429 9.543 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.455 0.703 8.522 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.927 -1.369 7.479 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.405 -0.763 6.515 1.00 0.00 H new ATOM 401 N LYS A 27 0.913 2.746 7.155 1.00 0.00 N ATOM 402 CA LYS A 27 0.714 3.671 6.045 1.00 0.00 C ATOM 403 C LYS A 27 2.057 4.002 5.402 1.00 0.00 C ATOM 404 O LYS A 27 2.169 4.098 4.179 1.00 0.00 O ATOM 405 CB LYS A 27 0.051 4.958 6.546 1.00 0.00 C ATOM 406 CG LYS A 27 -0.516 5.742 5.358 1.00 0.00 C ATOM 407 CD LYS A 27 -1.525 6.779 5.861 1.00 0.00 C ATOM 408 CE LYS A 27 -2.905 6.131 6.000 1.00 0.00 C ATOM 409 NZ LYS A 27 -3.926 7.187 6.248 1.00 0.00 N ATOM 0 H LYS A 27 0.549 3.073 8.050 1.00 0.00 H new ATOM 0 HA LYS A 27 0.066 3.202 5.305 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.746 4.718 7.250 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.778 5.568 7.083 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.291 6.237 4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.998 5.061 4.657 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.202 7.179 6.822 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.575 7.618 5.167 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.152 5.577 5.094 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.901 5.414 6.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.864 6.748 6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.693 7.697 7.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.935 7.855 5.451 1.00 0.00 H new ATOM 423 N ALA A 28 3.077 4.162 6.243 1.00 0.00 N ATOM 424 CA ALA A 28 4.418 4.469 5.758 1.00 0.00 C ATOM 425 C ALA A 28 4.895 3.359 4.831 1.00 0.00 C ATOM 426 O ALA A 28 5.481 3.622 3.781 1.00 0.00 O ATOM 427 CB ALA A 28 5.385 4.611 6.937 1.00 0.00 C ATOM 0 H ALA A 28 3.000 4.084 7.257 1.00 0.00 H new ATOM 0 HA ALA A 28 4.390 5.410 5.209 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.383 4.840 6.563 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.048 5.417 7.589 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.413 3.677 7.499 1.00 0.00 H new ATOM 433 N GLU A 29 4.626 2.116 5.223 1.00 0.00 N ATOM 434 CA GLU A 29 5.016 0.966 4.415 1.00 0.00 C ATOM 435 C GLU A 29 4.406 1.077 3.019 1.00 0.00 C ATOM 436 O GLU A 29 5.105 0.948 2.015 1.00 0.00 O ATOM 437 CB GLU A 29 4.549 -0.329 5.086 1.00 0.00 C ATOM 438 CG GLU A 29 5.520 -1.468 4.750 1.00 0.00 C ATOM 439 CD GLU A 29 5.568 -1.692 3.241 1.00 0.00 C ATOM 440 OE1 GLU A 29 4.555 -2.082 2.686 1.00 0.00 O ATOM 441 OE2 GLU A 29 6.619 -1.468 2.661 1.00 0.00 O ATOM 0 H GLU A 29 4.143 1.881 6.090 1.00 0.00 H new ATOM 0 HA GLU A 29 6.102 0.949 4.328 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.496 -0.191 6.166 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.545 -0.583 4.747 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.516 -1.228 5.121 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.205 -2.383 5.251 1.00 0.00 H new ATOM 448 N GLN A 30 3.096 1.320 2.971 1.00 0.00 N ATOM 449 CA GLN A 30 2.390 1.453 1.699 1.00 0.00 C ATOM 450 C GLN A 30 3.101 2.450 0.786 1.00 0.00 C ATOM 451 O GLN A 30 3.185 2.241 -0.425 1.00 0.00 O ATOM 452 CB GLN A 30 0.950 1.918 1.941 1.00 0.00 C ATOM 453 CG GLN A 30 0.201 0.875 2.779 1.00 0.00 C ATOM 454 CD GLN A 30 -1.038 0.390 2.030 1.00 0.00 C ATOM 455 OE1 GLN A 30 -0.945 -0.502 1.188 1.00 0.00 O ATOM 456 NE2 GLN A 30 -2.197 0.931 2.288 1.00 0.00 N ATOM 0 H GLN A 30 2.505 1.428 3.795 1.00 0.00 H new ATOM 0 HA GLN A 30 2.380 0.477 1.213 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.950 2.879 2.455 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.441 2.066 0.989 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.857 0.032 2.996 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.090 1.307 3.737 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.270 1.670 2.987 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.030 0.614 1.791 1.00 0.00 H new ATOM 465 N GLN A 31 3.609 3.532 1.376 1.00 0.00 N ATOM 466 CA GLN A 31 4.311 4.558 0.606 1.00 0.00 C ATOM 467 C GLN A 31 5.477 3.943 -0.163 1.00 0.00 C ATOM 468 O GLN A 31 5.714 4.285 -1.323 1.00 0.00 O ATOM 469 CB GLN A 31 4.834 5.651 1.544 1.00 0.00 C ATOM 470 CG GLN A 31 5.442 6.793 0.722 1.00 0.00 C ATOM 471 CD GLN A 31 5.465 8.078 1.547 1.00 0.00 C ATOM 472 OE1 GLN A 31 5.112 9.146 1.046 1.00 0.00 O ATOM 473 NE2 GLN A 31 5.863 8.038 2.790 1.00 0.00 N ATOM 0 H GLN A 31 3.548 3.720 2.377 1.00 0.00 H new ATOM 0 HA GLN A 31 3.611 4.996 -0.105 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.022 6.030 2.165 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.584 5.237 2.218 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.454 6.531 0.414 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.861 6.946 -0.188 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.155 7.153 3.204 1.00 0.00 H new ATOM 0 HE22 GLN A 31 5.882 8.892 3.347 1.00 0.00 H new ATOM 482 N LYS A 32 6.195 3.032 0.489 1.00 0.00 N ATOM 483 CA LYS A 32 7.332 2.369 -0.141 1.00 0.00 C ATOM 484 C LYS A 32 6.885 1.616 -1.391 1.00 0.00 C ATOM 485 O LYS A 32 7.411 1.838 -2.483 1.00 0.00 O ATOM 486 CB LYS A 32 7.976 1.390 0.848 1.00 0.00 C ATOM 487 CG LYS A 32 9.241 0.787 0.231 1.00 0.00 C ATOM 488 CD LYS A 32 10.139 0.231 1.341 1.00 0.00 C ATOM 489 CE LYS A 32 11.210 -0.676 0.729 1.00 0.00 C ATOM 490 NZ LYS A 32 12.483 -0.527 1.490 1.00 0.00 N ATOM 0 H LYS A 32 6.011 2.738 1.448 1.00 0.00 H new ATOM 0 HA LYS A 32 8.061 3.126 -0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.223 1.906 1.776 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.271 0.598 1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.975 -0.007 -0.467 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.777 1.546 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.609 1.049 1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.541 -0.329 2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.879 -1.714 0.753 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.367 -0.416 -0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.210 -1.143 1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.800 0.462 1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.328 -0.796 2.483 1.00 0.00 H new ATOM 504 N LEU A 33 5.911 0.725 -1.220 1.00 0.00 N ATOM 505 CA LEU A 33 5.390 -0.062 -2.335 1.00 0.00 C ATOM 506 C LEU A 33 4.889 0.850 -3.452 1.00 0.00 C ATOM 507 O LEU A 33 5.283 0.704 -4.610 1.00 0.00 O ATOM 508 CB LEU A 33 4.241 -0.955 -1.854 1.00 0.00 C ATOM 509 CG LEU A 33 4.699 -1.801 -0.660 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.493 -2.520 -0.050 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.728 -2.837 -1.127 1.00 0.00 C ATOM 0 H LEU A 33 5.468 0.530 -0.322 1.00 0.00 H new ATOM 0 HA LEU A 33 6.198 -0.682 -2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.387 -0.341 -1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.910 -1.604 -2.665 1.00 0.00 H new ATOM 0 HG LEU A 33 5.153 -1.152 0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.819 -3.121 0.799 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.762 -1.784 0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.038 -3.167 -0.800 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.052 -3.437 -0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.276 -3.486 -1.878 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.588 -2.326 -1.559 1.00 0.00 H new ATOM 523 N ARG A 34 4.017 1.789 -3.091 1.00 0.00 N ATOM 524 CA ARG A 34 3.456 2.727 -4.060 1.00 0.00 C ATOM 525 C ARG A 34 4.563 3.402 -4.868 1.00 0.00 C ATOM 526 O ARG A 34 4.504 3.451 -6.097 1.00 0.00 O ATOM 527 CB ARG A 34 2.635 3.791 -3.325 1.00 0.00 C ATOM 528 CG ARG A 34 1.726 4.524 -4.316 1.00 0.00 C ATOM 529 CD ARG A 34 1.246 5.842 -3.696 1.00 0.00 C ATOM 530 NE ARG A 34 1.023 5.679 -2.261 1.00 0.00 N ATOM 531 CZ ARG A 34 0.919 6.730 -1.451 1.00 0.00 C ATOM 532 NH1 ARG A 34 1.006 7.942 -1.931 1.00 0.00 N ATOM 533 NH2 ARG A 34 0.727 6.549 -0.173 1.00 0.00 N ATOM 0 H ARG A 34 3.684 1.920 -2.136 1.00 0.00 H new ATOM 0 HA ARG A 34 2.815 2.174 -4.747 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.035 3.324 -2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.300 4.501 -2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.265 4.721 -5.242 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.871 3.898 -4.572 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.986 6.623 -3.869 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.324 6.164 -4.179 1.00 0.00 H new ATOM 0 HE ARG A 34 0.945 4.739 -1.872 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.154 8.086 -2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.926 8.745 -1.307 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.657 5.604 0.203 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.647 7.353 0.450 1.00 0.00 H new ATOM 547 N GLN A 35 5.566 3.922 -4.166 1.00 0.00 N ATOM 548 CA GLN A 35 6.684 4.597 -4.820 1.00 0.00 C ATOM 549 C GLN A 35 7.439 3.634 -5.734 1.00 0.00 C ATOM 550 O GLN A 35 7.900 4.017 -6.809 1.00 0.00 O ATOM 551 CB GLN A 35 7.638 5.158 -3.761 1.00 0.00 C ATOM 552 CG GLN A 35 8.707 6.024 -4.433 1.00 0.00 C ATOM 553 CD GLN A 35 9.506 6.790 -3.381 1.00 0.00 C ATOM 554 OE1 GLN A 35 9.599 6.360 -2.230 1.00 0.00 O ATOM 555 NE2 GLN A 35 10.091 7.910 -3.710 1.00 0.00 N ATOM 0 H GLN A 35 5.628 3.890 -3.148 1.00 0.00 H new ATOM 0 HA GLN A 35 6.289 5.412 -5.427 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.082 5.750 -3.034 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.109 4.342 -3.214 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.376 5.396 -5.022 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.237 6.724 -5.123 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.013 8.265 -4.663 1.00 0.00 H new ATOM 0 HE22 GLN A 35 10.626 8.430 -3.014 1.00 0.00 H new ATOM 564 N GLU A 36 7.561 2.383 -5.297 1.00 0.00 N ATOM 565 CA GLU A 36 8.262 1.371 -6.079 1.00 0.00 C ATOM 566 C GLU A 36 7.527 1.095 -7.388 1.00 0.00 C ATOM 567 O GLU A 36 8.148 0.958 -8.443 1.00 0.00 O ATOM 568 CB GLU A 36 8.377 0.076 -5.266 1.00 0.00 C ATOM 569 CG GLU A 36 9.351 -0.889 -5.956 1.00 0.00 C ATOM 570 CD GLU A 36 10.803 -0.453 -5.736 1.00 0.00 C ATOM 571 OE1 GLU A 36 11.021 0.523 -5.034 1.00 0.00 O ATOM 572 OE2 GLU A 36 11.679 -1.107 -6.278 1.00 0.00 O ATOM 0 H GLU A 36 7.185 2.048 -4.410 1.00 0.00 H new ATOM 0 HA GLU A 36 9.259 1.744 -6.314 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.726 0.299 -4.258 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.397 -0.391 -5.168 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.207 -1.897 -5.567 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.136 -0.926 -7.024 1.00 0.00 H new ATOM 579 N TYR A 37 6.201 1.015 -7.310 1.00 0.00 N ATOM 580 CA TYR A 37 5.385 0.754 -8.492 1.00 0.00 C ATOM 581 C TYR A 37 5.714 1.744 -9.610 1.00 0.00 C ATOM 582 O TYR A 37 5.853 1.354 -10.771 1.00 0.00 O ATOM 583 CB TYR A 37 3.899 0.852 -8.128 1.00 0.00 C ATOM 584 CG TYR A 37 3.060 0.774 -9.382 1.00 0.00 C ATOM 585 CD1 TYR A 37 3.074 -0.386 -10.167 1.00 0.00 C ATOM 586 CD2 TYR A 37 2.268 1.865 -9.761 1.00 0.00 C ATOM 587 CE1 TYR A 37 2.296 -0.455 -11.329 1.00 0.00 C ATOM 588 CE2 TYR A 37 1.491 1.796 -10.922 1.00 0.00 C ATOM 589 CZ TYR A 37 1.504 0.636 -11.705 1.00 0.00 C ATOM 590 OH TYR A 37 0.738 0.567 -12.851 1.00 0.00 O ATOM 0 H TYR A 37 5.671 1.127 -6.446 1.00 0.00 H new ATOM 0 HA TYR A 37 5.606 -0.252 -8.849 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.628 0.045 -7.447 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.704 1.789 -7.606 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.685 -1.227 -9.876 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.257 2.760 -9.157 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.307 -1.349 -11.935 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.881 2.638 -11.214 1.00 0.00 H new ATOM 0 HH TYR A 37 0.247 1.407 -12.968 1.00 0.00 H new ATOM 600 N LEU A 38 5.838 3.020 -9.253 1.00 0.00 N ATOM 601 CA LEU A 38 6.156 4.054 -10.236 1.00 0.00 C ATOM 602 C LEU A 38 7.484 3.743 -10.921 1.00 0.00 C ATOM 603 O LEU A 38 7.634 3.942 -12.128 1.00 0.00 O ATOM 604 CB LEU A 38 6.240 5.425 -9.553 1.00 0.00 C ATOM 605 CG LEU A 38 4.877 6.130 -9.610 1.00 0.00 C ATOM 606 CD1 LEU A 38 4.524 6.463 -11.066 1.00 0.00 C ATOM 607 CD2 LEU A 38 3.798 5.218 -9.015 1.00 0.00 C ATOM 0 H LEU A 38 5.724 3.362 -8.299 1.00 0.00 H new ATOM 0 HA LEU A 38 5.364 4.074 -10.985 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.552 5.304 -8.516 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.996 6.038 -10.044 1.00 0.00 H new ATOM 0 HG LEU A 38 4.928 7.053 -9.033 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.556 6.963 -11.100 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.287 7.120 -11.484 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.478 5.543 -11.649 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.832 5.722 -9.057 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.749 4.291 -9.587 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.044 4.992 -7.978 1.00 0.00 H new ATOM 619 N LYS A 39 8.441 3.247 -10.141 1.00 0.00 N ATOM 620 CA LYS A 39 9.755 2.901 -10.675 1.00 0.00 C ATOM 621 C LYS A 39 9.632 1.756 -11.677 1.00 0.00 C ATOM 622 O LYS A 39 10.451 1.621 -12.587 1.00 0.00 O ATOM 623 CB LYS A 39 10.689 2.490 -9.531 1.00 0.00 C ATOM 624 CG LYS A 39 12.148 2.612 -9.983 1.00 0.00 C ATOM 625 CD LYS A 39 12.652 4.033 -9.717 1.00 0.00 C ATOM 626 CE LYS A 39 14.101 4.162 -10.195 1.00 0.00 C ATOM 627 NZ LYS A 39 14.737 5.342 -9.545 1.00 0.00 N ATOM 0 H LYS A 39 8.332 3.076 -9.141 1.00 0.00 H new ATOM 0 HA LYS A 39 10.169 3.772 -11.183 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.514 3.123 -8.661 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.477 1.465 -9.227 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.766 1.890 -9.449 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.231 2.379 -11.045 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.022 4.756 -10.235 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.588 4.259 -8.653 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.657 3.256 -9.952 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.129 4.272 -11.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.721 5.429 -9.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.211 6.203 -9.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.723 5.219 -8.512 1.00 0.00 H new ATOM 641 N GLY A 40 8.596 0.939 -11.500 1.00 0.00 N ATOM 642 CA GLY A 40 8.356 -0.196 -12.385 1.00 0.00 C ATOM 643 C GLY A 40 7.658 0.238 -13.673 1.00 0.00 C ATOM 644 O GLY A 40 7.277 -0.604 -14.486 1.00 0.00 O ATOM 0 H GLY A 40 7.910 1.043 -10.752 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.304 -0.677 -12.627 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.745 -0.937 -11.870 1.00 0.00 H new ATOM 648 N PHE A 41 7.494 1.551 -13.853 1.00 0.00 N ATOM 649 CA PHE A 41 6.831 2.084 -15.047 1.00 0.00 C ATOM 650 C PHE A 41 7.053 3.591 -15.155 1.00 0.00 C ATOM 651 O PHE A 41 6.279 4.380 -14.612 1.00 0.00 O ATOM 652 CB PHE A 41 5.319 1.814 -14.981 1.00 0.00 C ATOM 653 CG PHE A 41 5.019 0.404 -15.434 1.00 0.00 C ATOM 654 CD1 PHE A 41 5.307 0.009 -16.746 1.00 0.00 C ATOM 655 CD2 PHE A 41 4.451 -0.510 -14.538 1.00 0.00 C ATOM 656 CE1 PHE A 41 5.029 -1.298 -17.161 1.00 0.00 C ATOM 657 CE2 PHE A 41 4.171 -1.817 -14.953 1.00 0.00 C ATOM 658 CZ PHE A 41 4.461 -2.210 -16.265 1.00 0.00 C ATOM 0 H PHE A 41 7.809 2.261 -13.192 1.00 0.00 H new ATOM 0 HA PHE A 41 7.259 1.588 -15.918 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.961 1.960 -13.962 1.00 0.00 H new ATOM 0 HB3 PHE A 41 4.787 2.527 -15.611 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.744 0.714 -17.438 1.00 0.00 H new ATOM 0 HD2 PHE A 41 4.229 -0.206 -13.526 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.253 -1.603 -18.173 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.732 -2.521 -14.262 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.246 -3.219 -16.586 1.00 0.00 H new ATOM 668 N ARG A 42 8.112 3.977 -15.869 1.00 0.00 N ATOM 669 CA ARG A 42 8.439 5.391 -16.065 1.00 0.00 C ATOM 670 C ARG A 42 8.469 6.138 -14.733 1.00 0.00 C ATOM 671 O ARG A 42 7.443 6.635 -14.264 1.00 0.00 O ATOM 672 CB ARG A 42 7.411 6.046 -16.999 1.00 0.00 C ATOM 673 CG ARG A 42 7.752 5.722 -18.460 1.00 0.00 C ATOM 674 CD ARG A 42 7.508 4.233 -18.739 1.00 0.00 C ATOM 675 NE ARG A 42 6.211 3.817 -18.210 1.00 0.00 N ATOM 676 CZ ARG A 42 5.084 4.026 -18.886 1.00 0.00 C ATOM 677 NH1 ARG A 42 5.114 4.616 -20.053 1.00 0.00 N ATOM 678 NH2 ARG A 42 3.941 3.643 -18.384 1.00 0.00 N ATOM 0 H ARG A 42 8.758 3.330 -16.321 1.00 0.00 H new ATOM 0 HA ARG A 42 9.430 5.448 -16.516 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.410 5.686 -16.762 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.406 7.126 -16.848 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.142 6.330 -19.128 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.793 5.972 -18.663 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.546 4.048 -19.812 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.300 3.638 -18.285 1.00 0.00 H new ATOM 0 HE ARG A 42 6.168 3.356 -17.301 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.004 4.918 -20.449 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.247 4.774 -20.567 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.912 3.184 -17.474 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.077 3.803 -18.902 1.00 0.00 H new TER 692 ARG A 42