USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 21 SER OG : rot 180:sc= -0.078 USER MOD Set 1.2: A 22 HIS : no HD1:sc= -0.0818 K(o=-0.16,f=0.44) USER MOD Single : A 10 SER OG : rot -25:sc= 0.656 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.46! C(o=-2.5!,f=-5.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.0982 (180deg=-0.783) USER MOD Single : A 32 SER OG : rot 79:sc= 0.659 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -4.36! C(o=-4.4!,f=-4.9!) USER MOD Single : A 40 LYS NZ :NH3+ 139:sc= -2.4! (180deg=-3.55!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -12.016 -1.644 0.746 1.00 0.00 N ATOM 22 CA ALA A 2 -12.273 -0.209 0.732 1.00 0.00 C ATOM 23 C ALA A 2 -11.583 0.469 1.909 1.00 0.00 C ATOM 24 O ALA A 2 -11.004 1.543 1.762 1.00 0.00 O ATOM 25 CB ALA A 2 -13.778 0.045 0.809 1.00 0.00 C ATOM 0 HA ALA A 2 -11.877 0.206 -0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.967 1.118 0.798 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.269 -0.418 -0.046 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.173 -0.384 1.730 1.00 0.00 H new ATOM 31 N GLY A 3 -11.644 -0.159 3.075 1.00 0.00 N ATOM 32 CA GLY A 3 -11.009 0.411 4.251 1.00 0.00 C ATOM 33 C GLY A 3 -9.505 0.516 4.046 1.00 0.00 C ATOM 34 O GLY A 3 -8.898 1.513 4.424 1.00 0.00 O ATOM 0 H GLY A 3 -12.119 -1.048 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.424 1.398 4.453 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.221 -0.209 5.122 1.00 0.00 H new ATOM 38 N LEU A 4 -8.927 -0.517 3.437 1.00 0.00 N ATOM 39 CA LEU A 4 -7.488 -0.561 3.173 1.00 0.00 C ATOM 40 C LEU A 4 -7.088 0.612 2.270 1.00 0.00 C ATOM 41 O LEU A 4 -6.096 1.309 2.524 1.00 0.00 O ATOM 42 CB LEU A 4 -7.190 -1.917 2.492 1.00 0.00 C ATOM 43 CG LEU A 4 -5.684 -2.186 2.231 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.293 -1.704 0.829 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.786 -1.524 3.282 1.00 0.00 C ATOM 0 H LEU A 4 -9.436 -1.340 3.115 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.913 -0.472 4.095 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.587 -2.718 3.116 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.724 -1.958 1.543 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.532 -3.263 2.302 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.234 -1.899 0.659 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.884 -2.236 0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.483 -0.634 0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.742 -1.741 3.057 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.944 -0.446 3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.033 -1.914 4.269 1.00 0.00 H new ATOM 57 N LEU A 5 -7.883 0.837 1.225 1.00 0.00 N ATOM 58 CA LEU A 5 -7.617 1.925 0.291 1.00 0.00 C ATOM 59 C LEU A 5 -7.721 3.279 1.002 1.00 0.00 C ATOM 60 O LEU A 5 -6.883 4.159 0.810 1.00 0.00 O ATOM 61 CB LEU A 5 -8.622 1.870 -0.866 1.00 0.00 C ATOM 62 CG LEU A 5 -8.377 0.613 -1.717 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.526 0.441 -2.717 1.00 0.00 C ATOM 64 CD2 LEU A 5 -7.046 0.736 -2.477 1.00 0.00 C ATOM 0 H LEU A 5 -8.711 0.283 1.006 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.606 1.812 -0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.639 1.861 -0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.526 2.762 -1.485 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.329 -0.256 -1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.353 -0.450 -3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.466 0.336 -2.176 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.577 1.315 -3.366 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.885 -0.161 -3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.079 1.608 -3.131 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.229 0.848 -1.764 1.00 0.00 H new ATOM 76 N ARG A 6 -8.754 3.437 1.829 1.00 0.00 N ATOM 77 CA ARG A 6 -8.947 4.686 2.559 1.00 0.00 C ATOM 78 C ARG A 6 -7.756 4.960 3.473 1.00 0.00 C ATOM 79 O ARG A 6 -7.267 6.084 3.543 1.00 0.00 O ATOM 80 CB ARG A 6 -10.237 4.608 3.390 1.00 0.00 C ATOM 81 CG ARG A 6 -10.529 5.965 4.073 1.00 0.00 C ATOM 82 CD ARG A 6 -10.058 5.942 5.532 1.00 0.00 C ATOM 83 NE ARG A 6 -10.344 7.216 6.179 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.770 7.536 7.333 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.023 8.685 7.899 1.00 0.00 N ATOM 86 NH2 ARG A 6 -8.955 6.696 7.905 1.00 0.00 N ATOM 0 H ARG A 6 -9.461 2.724 2.008 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.029 5.502 1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.073 4.331 2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.143 3.828 4.145 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.024 6.767 3.534 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.597 6.177 4.032 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.556 5.135 6.069 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.988 5.739 5.572 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.993 7.870 5.740 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.664 9.342 7.455 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.579 8.926 8.785 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.760 5.796 7.466 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.512 6.938 8.791 1.00 0.00 H new ATOM 100 N PHE A 7 -7.300 3.930 4.176 1.00 0.00 N ATOM 101 CA PHE A 7 -6.173 4.072 5.082 1.00 0.00 C ATOM 102 C PHE A 7 -4.921 4.521 4.335 1.00 0.00 C ATOM 103 O PHE A 7 -4.200 5.422 4.786 1.00 0.00 O ATOM 104 CB PHE A 7 -5.903 2.727 5.764 1.00 0.00 C ATOM 105 CG PHE A 7 -4.766 2.869 6.745 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.472 2.481 6.377 1.00 0.00 C ATOM 107 CD2 PHE A 7 -5.009 3.377 8.027 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.419 2.602 7.292 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.955 3.499 8.942 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.660 3.110 8.574 1.00 0.00 C ATOM 0 H PHE A 7 -7.694 2.990 4.134 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.419 4.830 5.825 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.800 2.384 6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.658 1.973 5.016 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.286 2.089 5.388 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.008 3.674 8.310 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.421 2.303 7.009 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.140 3.893 9.930 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.848 3.202 9.280 1.00 0.00 H new ATOM 120 N LEU A 8 -4.658 3.895 3.200 1.00 0.00 N ATOM 121 CA LEU A 8 -3.478 4.256 2.430 1.00 0.00 C ATOM 122 C LEU A 8 -3.584 5.705 1.963 1.00 0.00 C ATOM 123 O LEU A 8 -2.607 6.442 1.997 1.00 0.00 O ATOM 124 CB LEU A 8 -3.320 3.328 1.225 1.00 0.00 C ATOM 125 CG LEU A 8 -2.668 2.005 1.662 1.00 0.00 C ATOM 126 CD1 LEU A 8 -3.057 0.904 0.679 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.139 2.140 1.671 1.00 0.00 C ATOM 0 H LEU A 8 -5.229 3.152 2.798 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.600 4.149 3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.294 3.132 0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.708 3.810 0.462 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.014 1.758 2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.597 -0.036 0.985 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.141 0.791 0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.711 1.169 -0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.692 1.196 1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.790 2.394 0.670 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.847 2.926 2.367 1.00 0.00 H new ATOM 139 N LEU A 9 -4.770 6.097 1.510 1.00 0.00 N ATOM 140 CA LEU A 9 -4.977 7.456 1.032 1.00 0.00 C ATOM 141 C LEU A 9 -4.759 8.456 2.163 1.00 0.00 C ATOM 142 O LEU A 9 -4.116 9.486 1.970 1.00 0.00 O ATOM 143 CB LEU A 9 -6.395 7.581 0.474 1.00 0.00 C ATOM 144 CG LEU A 9 -6.470 8.703 -0.566 1.00 0.00 C ATOM 145 CD1 LEU A 9 -7.865 8.697 -1.194 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.203 10.063 0.094 1.00 0.00 C ATOM 0 H LEU A 9 -5.595 5.498 1.464 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.258 7.676 0.243 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.697 6.637 0.020 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.094 7.783 1.285 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.713 8.539 -1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.933 9.492 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.044 7.735 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.614 8.860 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.260 10.850 -0.658 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.950 10.245 0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.210 10.061 0.543 1.00 0.00 H new ATOM 158 N SER A 10 -5.295 8.154 3.346 1.00 0.00 N ATOM 159 CA SER A 10 -5.137 9.053 4.485 1.00 0.00 C ATOM 160 C SER A 10 -3.662 9.231 4.848 1.00 0.00 C ATOM 161 O SER A 10 -3.232 10.338 5.176 1.00 0.00 O ATOM 162 CB SER A 10 -5.890 8.492 5.689 1.00 0.00 C ATOM 163 OG SER A 10 -5.376 7.203 6.002 1.00 0.00 O ATOM 0 H SER A 10 -5.833 7.309 3.537 1.00 0.00 H new ATOM 0 HA SER A 10 -5.544 10.026 4.209 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.780 9.158 6.545 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.956 8.428 5.469 1.00 0.00 H new ATOM 0 HG SER A 10 -4.982 6.804 5.198 1.00 0.00 H new ATOM 169 N LYS A 11 -2.886 8.148 4.792 1.00 0.00 N ATOM 170 CA LYS A 11 -1.458 8.241 5.126 1.00 0.00 C ATOM 171 C LYS A 11 -0.676 8.985 4.041 1.00 0.00 C ATOM 172 O LYS A 11 0.215 9.779 4.347 1.00 0.00 O ATOM 173 CB LYS A 11 -0.847 6.847 5.312 1.00 0.00 C ATOM 174 CG LYS A 11 -1.444 6.144 6.540 1.00 0.00 C ATOM 175 CD LYS A 11 -1.041 6.876 7.827 1.00 0.00 C ATOM 176 CE LYS A 11 -1.161 5.918 9.012 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.768 6.629 10.261 1.00 0.00 N ATOM 0 H LYS A 11 -3.208 7.217 4.526 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.387 8.798 6.060 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.027 6.245 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.234 6.932 5.427 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.530 6.114 6.457 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.098 5.111 6.579 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.018 7.244 7.745 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.681 7.745 7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.184 5.551 9.095 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.522 5.049 8.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.848 5.980 11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.215 6.959 10.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.396 7.445 10.408 1.00 0.00 H new ATOM 191 N GLY A 12 -0.995 8.717 2.778 1.00 0.00 N ATOM 192 CA GLY A 12 -0.299 9.370 1.676 1.00 0.00 C ATOM 193 C GLY A 12 -1.016 9.143 0.346 1.00 0.00 C ATOM 194 O GLY A 12 -1.849 8.246 0.222 1.00 0.00 O ATOM 0 H GLY A 12 -1.722 8.060 2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.227 10.440 1.873 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.720 8.988 1.611 1.00 0.00 H new ATOM 198 N ARG A 13 -0.676 9.965 -0.649 1.00 0.00 N ATOM 199 CA ARG A 13 -1.281 9.856 -1.976 1.00 0.00 C ATOM 200 C ARG A 13 -0.480 8.870 -2.831 1.00 0.00 C ATOM 201 O ARG A 13 -1.032 8.122 -3.635 1.00 0.00 O ATOM 202 CB ARG A 13 -1.306 11.249 -2.646 1.00 0.00 C ATOM 203 CG ARG A 13 -2.604 11.451 -3.450 1.00 0.00 C ATOM 204 CD ARG A 13 -2.598 10.542 -4.679 1.00 0.00 C ATOM 205 NE ARG A 13 -3.707 10.867 -5.569 1.00 0.00 N ATOM 206 CZ ARG A 13 -4.085 10.012 -6.514 1.00 0.00 C ATOM 207 NH1 ARG A 13 -5.065 10.309 -7.321 1.00 0.00 N ATOM 208 NH2 ARG A 13 -3.461 8.873 -6.636 1.00 0.00 N ATOM 0 H ARG A 13 0.013 10.711 -0.560 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.303 9.488 -1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.221 12.024 -1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.445 11.355 -3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.468 11.227 -2.825 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.694 12.493 -3.757 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.654 10.651 -5.213 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.670 9.500 -4.367 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.196 11.756 -5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.548 11.203 -7.230 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.349 9.647 -8.044 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.690 8.644 -6.009 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.744 8.211 -7.358 1.00 0.00 H new ATOM 222 N ALA A 14 0.836 8.882 -2.649 1.00 0.00 N ATOM 223 CA ALA A 14 1.707 7.997 -3.411 1.00 0.00 C ATOM 224 C ALA A 14 1.378 6.534 -3.119 1.00 0.00 C ATOM 225 O ALA A 14 1.327 5.706 -4.024 1.00 0.00 O ATOM 226 CB ALA A 14 3.166 8.278 -3.051 1.00 0.00 C ATOM 0 H ALA A 14 1.319 9.489 -1.987 1.00 0.00 H new ATOM 0 HA ALA A 14 1.549 8.183 -4.473 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.816 7.615 -3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.406 9.314 -3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.318 8.105 -1.985 1.00 0.00 H new ATOM 232 N LEU A 15 1.153 6.222 -1.849 1.00 0.00 N ATOM 233 CA LEU A 15 0.837 4.855 -1.452 1.00 0.00 C ATOM 234 C LEU A 15 -0.458 4.397 -2.123 1.00 0.00 C ATOM 235 O LEU A 15 -0.562 3.273 -2.615 1.00 0.00 O ATOM 236 CB LEU A 15 0.648 4.797 0.063 1.00 0.00 C ATOM 237 CG LEU A 15 1.805 5.497 0.783 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.422 5.703 2.251 1.00 0.00 C ATOM 239 CD2 LEU A 15 3.079 4.642 0.694 1.00 0.00 C ATOM 0 H LEU A 15 1.183 6.892 -1.080 1.00 0.00 H new ATOM 0 HA LEU A 15 1.656 4.203 -1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.295 5.271 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.588 3.758 0.387 1.00 0.00 H new ATOM 0 HG LEU A 15 1.998 6.460 0.311 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.239 6.201 2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.525 6.319 2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.230 4.736 2.716 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.895 5.150 1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.901 3.674 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.346 4.495 -0.352 1.00 0.00 H new ATOM 251 N TYR A 16 -1.445 5.284 -2.136 1.00 0.00 N ATOM 252 CA TYR A 16 -2.739 4.988 -2.745 1.00 0.00 C ATOM 253 C TYR A 16 -2.580 4.714 -4.232 1.00 0.00 C ATOM 254 O TYR A 16 -3.152 3.756 -4.759 1.00 0.00 O ATOM 255 CB TYR A 16 -3.681 6.165 -2.522 1.00 0.00 C ATOM 256 CG TYR A 16 -4.971 5.948 -3.266 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.310 6.785 -4.333 1.00 0.00 C ATOM 258 CD2 TYR A 16 -5.834 4.918 -2.878 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.515 6.594 -5.012 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.039 4.724 -3.561 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.381 5.562 -4.627 1.00 0.00 C ATOM 262 OH TYR A 16 -8.571 5.372 -5.297 1.00 0.00 O ATOM 0 H TYR A 16 -1.375 6.217 -1.731 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.157 4.096 -2.279 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.882 6.282 -1.457 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.209 7.087 -2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.641 7.578 -4.632 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.570 4.274 -2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.780 7.242 -5.834 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.705 3.927 -3.265 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.051 4.614 -4.903 1.00 0.00 H new ATOM 272 N ASN A 17 -1.798 5.554 -4.901 1.00 0.00 N ATOM 273 CA ASN A 17 -1.563 5.388 -6.328 1.00 0.00 C ATOM 274 C ASN A 17 -0.895 4.042 -6.591 1.00 0.00 C ATOM 275 O ASN A 17 -1.283 3.336 -7.518 1.00 0.00 O ATOM 276 CB ASN A 17 -0.675 6.522 -6.847 1.00 0.00 C ATOM 277 CG ASN A 17 -0.391 6.326 -8.334 1.00 0.00 C ATOM 278 OD1 ASN A 17 -0.554 5.223 -8.858 1.00 0.00 O ATOM 279 ND2 ASN A 17 0.023 7.336 -9.051 1.00 0.00 N ATOM 0 H ASN A 17 -1.320 6.351 -4.481 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.519 5.419 -6.851 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.166 7.482 -6.686 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.261 6.545 -6.290 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.212 7.212 -10.046 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.158 8.249 -8.616 1.00 0.00 H new ATOM 286 N TRP A 18 0.097 3.701 -5.771 1.00 0.00 N ATOM 287 CA TRP A 18 0.807 2.435 -5.920 1.00 0.00 C ATOM 288 C TRP A 18 -0.158 1.251 -5.803 1.00 0.00 C ATOM 289 O TRP A 18 -0.102 0.319 -6.605 1.00 0.00 O ATOM 290 CB TRP A 18 1.892 2.318 -4.840 1.00 0.00 C ATOM 291 CG TRP A 18 2.461 0.938 -4.851 1.00 0.00 C ATOM 292 CD1 TRP A 18 2.097 -0.052 -4.006 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.480 0.378 -5.726 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.829 -1.185 -4.305 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.695 -0.972 -5.358 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.232 0.901 -6.794 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.624 -1.773 -6.023 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.167 0.097 -7.465 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.363 -1.238 -7.081 1.00 0.00 C ATOM 0 H TRP A 18 0.426 4.282 -5.000 1.00 0.00 H new ATOM 0 HA TRP A 18 1.266 2.414 -6.908 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.680 3.049 -5.021 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.470 2.541 -3.860 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.355 0.029 -3.225 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.740 -2.071 -3.808 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.089 1.927 -7.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.771 -2.800 -5.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.740 0.509 -8.283 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.084 -1.851 -7.602 1.00 0.00 H new ATOM 310 N ALA A 19 -1.025 1.290 -4.796 1.00 0.00 N ATOM 311 CA ALA A 19 -1.984 0.209 -4.584 1.00 0.00 C ATOM 312 C ALA A 19 -2.917 0.068 -5.781 1.00 0.00 C ATOM 313 O ALA A 19 -3.209 -1.044 -6.226 1.00 0.00 O ATOM 314 CB ALA A 19 -2.805 0.481 -3.319 1.00 0.00 C ATOM 0 H ALA A 19 -1.084 2.051 -4.119 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.430 -0.722 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.518 -0.329 -3.167 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.138 0.544 -2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.343 1.422 -3.430 1.00 0.00 H new ATOM 320 N LYS A 20 -3.383 1.198 -6.299 1.00 0.00 N ATOM 321 CA LYS A 20 -4.287 1.191 -7.441 1.00 0.00 C ATOM 322 C LYS A 20 -3.599 0.613 -8.680 1.00 0.00 C ATOM 323 O LYS A 20 -4.183 -0.188 -9.411 1.00 0.00 O ATOM 324 CB LYS A 20 -4.746 2.620 -7.733 1.00 0.00 C ATOM 325 CG LYS A 20 -5.788 2.587 -8.853 1.00 0.00 C ATOM 326 CD LYS A 20 -6.280 4.003 -9.167 1.00 0.00 C ATOM 327 CE LYS A 20 -7.341 3.931 -10.270 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.830 5.302 -10.584 1.00 0.00 N ATOM 0 H LYS A 20 -3.151 2.127 -5.948 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.146 0.565 -7.200 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.171 3.070 -6.836 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.896 3.236 -8.027 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.356 2.139 -9.748 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.629 1.960 -8.557 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.699 4.463 -8.272 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.447 4.629 -9.487 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.920 3.471 -11.164 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.172 3.303 -9.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.550 5.251 -11.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.247 5.726 -9.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.035 5.889 -10.908 1.00 0.00 H new ATOM 342 N SER A 21 -2.360 1.033 -8.909 1.00 0.00 N ATOM 343 CA SER A 21 -1.595 0.566 -10.059 1.00 0.00 C ATOM 344 C SER A 21 -1.379 -0.940 -10.009 1.00 0.00 C ATOM 345 O SER A 21 -1.483 -1.622 -11.028 1.00 0.00 O ATOM 346 CB SER A 21 -0.244 1.272 -10.095 1.00 0.00 C ATOM 347 OG SER A 21 0.634 0.560 -10.957 1.00 0.00 O ATOM 0 H SER A 21 -1.864 1.696 -8.314 1.00 0.00 H new ATOM 0 HA SER A 21 -2.163 0.799 -10.960 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.365 2.297 -10.446 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.178 1.327 -9.091 1.00 0.00 H new ATOM 0 HG SER A 21 1.503 1.012 -10.984 1.00 0.00 H new ATOM 353 N HIS A 22 -1.063 -1.458 -8.821 1.00 0.00 N ATOM 354 CA HIS A 22 -0.816 -2.888 -8.657 1.00 0.00 C ATOM 355 C HIS A 22 -1.680 -3.454 -7.542 1.00 0.00 C ATOM 356 O HIS A 22 -1.277 -3.478 -6.379 1.00 0.00 O ATOM 357 CB HIS A 22 0.655 -3.124 -8.324 1.00 0.00 C ATOM 358 CG HIS A 22 1.509 -2.680 -9.478 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.611 -3.418 -10.647 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.310 -1.581 -9.653 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.451 -2.758 -11.468 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.904 -1.633 -10.910 1.00 0.00 N ATOM 0 H HIS A 22 -0.973 -0.911 -7.965 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.067 -3.391 -9.591 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.928 -2.574 -7.424 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.827 -4.180 -8.116 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.457 -0.796 -8.927 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.724 -3.097 -12.456 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.548 -0.956 -11.318 1.00 0.00 H new ATOM 371 N VAL A 23 -2.862 -3.923 -7.912 1.00 0.00 N ATOM 372 CA VAL A 23 -3.780 -4.507 -6.950 1.00 0.00 C ATOM 373 C VAL A 23 -3.222 -5.828 -6.437 1.00 0.00 C ATOM 374 O VAL A 23 -3.574 -6.312 -5.358 1.00 0.00 O ATOM 375 CB VAL A 23 -5.151 -4.735 -7.585 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.748 -3.395 -8.013 1.00 0.00 C ATOM 377 CG2 VAL A 23 -4.994 -5.638 -8.809 1.00 0.00 C ATOM 0 H VAL A 23 -3.207 -3.910 -8.872 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.894 -3.815 -6.115 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.814 -5.209 -6.861 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.726 -3.560 -8.466 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.856 -2.750 -7.141 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.089 -2.918 -8.738 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.969 -5.804 -9.266 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.332 -5.160 -9.531 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.569 -6.594 -8.504 1.00 0.00 H new ATOM 387 N GLY A 24 -2.351 -6.430 -7.235 1.00 0.00 N ATOM 388 CA GLY A 24 -1.753 -7.695 -6.857 1.00 0.00 C ATOM 389 C GLY A 24 -0.912 -7.531 -5.594 1.00 0.00 C ATOM 390 O GLY A 24 -0.922 -8.394 -4.731 1.00 0.00 O ATOM 0 H GLY A 24 -2.048 -6.065 -8.138 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.533 -8.437 -6.688 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.130 -8.067 -7.670 1.00 0.00 H new ATOM 394 N LYS A 25 -0.210 -6.410 -5.470 1.00 0.00 N ATOM 395 CA LYS A 25 0.613 -6.165 -4.285 1.00 0.00 C ATOM 396 C LYS A 25 -0.271 -6.088 -3.042 1.00 0.00 C ATOM 397 O LYS A 25 0.097 -6.592 -1.970 1.00 0.00 O ATOM 398 CB LYS A 25 1.407 -4.859 -4.457 1.00 0.00 C ATOM 399 CG LYS A 25 2.336 -4.948 -5.684 1.00 0.00 C ATOM 400 CD LYS A 25 3.595 -5.780 -5.378 1.00 0.00 C ATOM 401 CE LYS A 25 4.498 -5.804 -6.615 1.00 0.00 C ATOM 402 NZ LYS A 25 5.743 -6.561 -6.305 1.00 0.00 N ATOM 0 H LYS A 25 -0.192 -5.663 -6.164 1.00 0.00 H new ATOM 0 HA LYS A 25 1.316 -6.989 -4.164 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.719 -4.021 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.996 -4.664 -3.561 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.797 -5.396 -6.519 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.628 -3.945 -5.994 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.131 -5.352 -4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.315 -6.796 -5.098 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.976 -6.269 -7.451 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.744 -4.787 -6.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.357 -6.578 -7.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.244 -6.099 -5.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.499 -7.535 -6.035 1.00 0.00 H new ATOM 416 N VAL A 26 -1.428 -5.448 -3.208 1.00 0.00 N ATOM 417 CA VAL A 26 -2.393 -5.292 -2.125 1.00 0.00 C ATOM 418 C VAL A 26 -2.876 -6.660 -1.654 1.00 0.00 C ATOM 419 O VAL A 26 -2.920 -6.951 -0.452 1.00 0.00 O ATOM 420 CB VAL A 26 -3.577 -4.457 -2.622 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.701 -4.496 -1.588 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.123 -3.010 -2.820 1.00 0.00 C ATOM 0 H VAL A 26 -1.719 -5.027 -4.090 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.919 -4.784 -1.285 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.939 -4.864 -3.566 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.543 -3.901 -1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.022 -5.527 -1.439 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.341 -4.088 -0.644 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.962 -2.411 -3.174 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.764 -2.608 -1.872 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.319 -2.978 -3.555 1.00 0.00 H new ATOM 432 N TRP A 27 -3.212 -7.500 -2.624 1.00 0.00 N ATOM 433 CA TRP A 27 -3.670 -8.848 -2.336 1.00 0.00 C ATOM 434 C TRP A 27 -2.575 -9.645 -1.629 1.00 0.00 C ATOM 435 O TRP A 27 -2.855 -10.366 -0.676 1.00 0.00 O ATOM 436 CB TRP A 27 -4.069 -9.553 -3.635 1.00 0.00 C ATOM 437 CG TRP A 27 -5.375 -9.006 -4.132 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.554 -8.356 -5.309 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.688 -9.052 -3.492 1.00 0.00 C ATOM 440 NE1 TRP A 27 -6.886 -7.993 -5.424 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.624 -8.403 -4.333 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.152 -9.587 -2.277 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.970 -8.286 -3.980 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.507 -9.473 -1.920 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.414 -8.823 -2.769 1.00 0.00 C ATOM 0 H TRP A 27 -3.175 -7.269 -3.617 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.538 -8.787 -1.679 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.295 -9.411 -4.389 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.155 -10.626 -3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.783 -8.154 -6.038 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.274 -7.484 -6.219 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.463 -10.089 -1.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.663 -7.784 -4.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.852 -9.889 -0.985 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.453 -8.738 -2.488 1.00 0.00 H new ATOM 456 N GLU A 28 -1.344 -9.530 -2.124 1.00 0.00 N ATOM 457 CA GLU A 28 -0.224 -10.251 -1.544 1.00 0.00 C ATOM 458 C GLU A 28 -0.053 -9.925 -0.067 1.00 0.00 C ATOM 459 O GLU A 28 0.138 -10.831 0.745 1.00 0.00 O ATOM 460 CB GLU A 28 1.074 -9.888 -2.271 1.00 0.00 C ATOM 461 CG GLU A 28 1.115 -10.549 -3.648 1.00 0.00 C ATOM 462 CD GLU A 28 1.175 -12.067 -3.510 1.00 0.00 C ATOM 463 OE1 GLU A 28 0.785 -12.741 -4.450 1.00 0.00 O ATOM 464 OE2 GLU A 28 1.624 -12.532 -2.478 1.00 0.00 O ATOM 0 H GLU A 28 -1.102 -8.945 -2.924 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.436 -11.315 -1.652 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.148 -8.806 -2.378 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.932 -10.210 -1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.232 -10.265 -4.221 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.983 -10.194 -4.203 1.00 0.00 H new ATOM 471 N TRP A 29 -0.099 -8.633 0.292 1.00 0.00 N ATOM 472 CA TRP A 29 0.084 -8.275 1.699 1.00 0.00 C ATOM 473 C TRP A 29 -1.077 -8.775 2.542 1.00 0.00 C ATOM 474 O TRP A 29 -0.885 -9.223 3.674 1.00 0.00 O ATOM 475 CB TRP A 29 0.225 -6.763 1.911 1.00 0.00 C ATOM 476 CG TRP A 29 0.975 -6.112 0.800 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.541 -5.023 0.135 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.271 -6.448 0.236 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.471 -4.680 -0.825 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.559 -5.527 -0.802 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.213 -7.453 0.506 1.00 0.00 C ATOM 482 CZ2 TRP A 29 3.734 -5.602 -1.540 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.398 -7.526 -0.234 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.658 -6.606 -1.255 1.00 0.00 C ATOM 0 H TRP A 29 -0.255 -7.851 -0.344 1.00 0.00 H new ATOM 0 HA TRP A 29 1.012 -8.755 2.011 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.765 -6.314 1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.738 -6.575 2.854 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.386 -4.502 0.323 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.367 -3.898 -1.471 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.022 -8.173 1.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 3.930 -4.889 -2.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.119 -8.300 -0.015 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.574 -6.674 -1.822 1.00 0.00 H new ATOM 495 N LEU A 30 -2.291 -8.690 1.999 1.00 0.00 N ATOM 496 CA LEU A 30 -3.462 -9.141 2.746 1.00 0.00 C ATOM 497 C LEU A 30 -3.375 -10.638 3.032 1.00 0.00 C ATOM 498 O LEU A 30 -3.671 -11.085 4.140 1.00 0.00 O ATOM 499 CB LEU A 30 -4.754 -8.797 1.992 1.00 0.00 C ATOM 500 CG LEU A 30 -5.096 -7.310 2.219 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.263 -6.891 1.309 1.00 0.00 C ATOM 502 CD2 LEU A 30 -5.478 -7.074 3.698 1.00 0.00 C ATOM 0 H LEU A 30 -2.487 -8.322 1.068 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.482 -8.616 3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.631 -8.995 0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.572 -9.428 2.341 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.220 -6.708 1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.496 -5.840 1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.982 -7.038 0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.139 -7.498 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.718 -6.021 3.848 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.345 -7.684 3.951 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.641 -7.350 4.339 1.00 0.00 H new ATOM 514 N LYS A 31 -2.948 -11.409 2.041 1.00 0.00 N ATOM 515 CA LYS A 31 -2.804 -12.848 2.221 1.00 0.00 C ATOM 516 C LYS A 31 -1.746 -13.138 3.279 1.00 0.00 C ATOM 517 O LYS A 31 -1.939 -13.988 4.150 1.00 0.00 O ATOM 518 CB LYS A 31 -2.391 -13.507 0.901 1.00 0.00 C ATOM 519 CG LYS A 31 -2.362 -15.026 1.071 1.00 0.00 C ATOM 520 CD LYS A 31 -2.002 -15.684 -0.261 1.00 0.00 C ATOM 521 CE LYS A 31 -1.994 -17.200 -0.083 1.00 0.00 C ATOM 522 NZ LYS A 31 -3.358 -17.653 0.305 1.00 0.00 N ATOM 0 H LYS A 31 -2.697 -11.067 1.113 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.763 -13.255 2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.091 -13.233 0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.409 -13.147 0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.634 -15.303 1.833 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.333 -15.382 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.722 -15.399 -1.028 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.024 -15.340 -0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.686 -17.686 -1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.272 -17.485 0.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.475 -18.656 0.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.485 -17.534 1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.069 -17.086 -0.200 1.00 0.00 H new ATOM 536 N SER A 32 -0.628 -12.420 3.199 1.00 0.00 N ATOM 537 CA SER A 32 0.461 -12.599 4.153 1.00 0.00 C ATOM 538 C SER A 32 -0.005 -12.250 5.561 1.00 0.00 C ATOM 539 O SER A 32 0.374 -12.905 6.532 1.00 0.00 O ATOM 540 CB SER A 32 1.644 -11.715 3.761 1.00 0.00 C ATOM 541 OG SER A 32 2.110 -12.108 2.474 1.00 0.00 O ATOM 0 H SER A 32 -0.454 -11.712 2.486 1.00 0.00 H new ATOM 0 HA SER A 32 0.773 -13.643 4.138 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.343 -10.667 3.749 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.444 -11.809 4.496 1.00 0.00 H new ATOM 0 HG SER A 32 1.520 -11.737 1.785 1.00 0.00 H new ATOM 547 N GLY A 33 -0.828 -11.212 5.658 1.00 0.00 N ATOM 548 CA GLY A 33 -1.344 -10.773 6.949 1.00 0.00 C ATOM 549 C GLY A 33 -0.450 -9.695 7.548 1.00 0.00 C ATOM 550 O GLY A 33 -0.365 -9.550 8.768 1.00 0.00 O ATOM 0 H GLY A 33 -1.151 -10.661 4.862 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.357 -10.388 6.829 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.404 -11.622 7.630 1.00 0.00 H new ATOM 554 N ALA A 34 0.218 -8.944 6.677 1.00 0.00 N ATOM 555 CA ALA A 34 1.114 -7.880 7.120 1.00 0.00 C ATOM 556 C ALA A 34 0.322 -6.677 7.637 1.00 0.00 C ATOM 557 O ALA A 34 -0.897 -6.606 7.482 1.00 0.00 O ATOM 558 CB ALA A 34 2.008 -7.444 5.955 1.00 0.00 C ATOM 0 H ALA A 34 0.157 -9.052 5.665 1.00 0.00 H new ATOM 0 HA ALA A 34 1.728 -8.264 7.935 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.676 -6.650 6.287 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.597 -8.294 5.611 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.387 -7.078 5.137 1.00 0.00 H new ATOM 564 N THR A 35 1.036 -5.734 8.249 1.00 0.00 N ATOM 565 CA THR A 35 0.408 -4.532 8.788 1.00 0.00 C ATOM 566 C THR A 35 0.327 -3.435 7.734 1.00 0.00 C ATOM 567 O THR A 35 1.186 -3.345 6.864 1.00 0.00 O ATOM 568 CB THR A 35 1.203 -4.023 9.990 1.00 0.00 C ATOM 569 OG1 THR A 35 2.594 -4.055 9.692 1.00 0.00 O ATOM 570 CG2 THR A 35 0.914 -4.919 11.187 1.00 0.00 C ATOM 0 H THR A 35 2.046 -5.780 8.383 1.00 0.00 H new ATOM 0 HA THR A 35 -0.604 -4.791 9.098 1.00 0.00 H new ATOM 0 HB THR A 35 0.912 -2.998 10.218 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.101 -3.727 10.463 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.476 -4.565 12.051 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.152 -4.892 11.412 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.211 -5.942 10.956 1.00 0.00 H new ATOM 578 N TYR A 36 -0.706 -2.600 7.838 1.00 0.00 N ATOM 579 CA TYR A 36 -0.905 -1.504 6.895 1.00 0.00 C ATOM 580 C TYR A 36 0.302 -0.574 6.906 1.00 0.00 C ATOM 581 O TYR A 36 0.758 -0.111 5.852 1.00 0.00 O ATOM 582 CB TYR A 36 -2.177 -0.731 7.267 1.00 0.00 C ATOM 583 CG TYR A 36 -3.336 -1.702 7.385 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.715 -2.485 6.286 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.029 -1.824 8.598 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.782 -3.388 6.401 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.095 -2.726 8.712 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.471 -3.508 7.614 1.00 0.00 C ATOM 589 OH TYR A 36 -6.520 -4.400 7.728 1.00 0.00 O ATOM 0 H TYR A 36 -1.417 -2.663 8.566 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.016 -1.911 5.890 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.033 -0.202 8.209 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.394 0.022 6.509 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.185 -2.393 5.350 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.740 -1.221 9.446 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.072 -3.991 5.553 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.627 -2.818 9.648 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.887 -4.359 8.636 1.00 0.00 H new ATOM 599 N GLU A 37 0.809 -0.297 8.107 1.00 0.00 N ATOM 600 CA GLU A 37 1.965 0.582 8.266 1.00 0.00 C ATOM 601 C GLU A 37 3.201 -0.010 7.606 1.00 0.00 C ATOM 602 O GLU A 37 3.888 0.646 6.836 1.00 0.00 O ATOM 603 CB GLU A 37 2.255 0.806 9.758 1.00 0.00 C ATOM 604 CG GLU A 37 3.382 1.840 9.922 1.00 0.00 C ATOM 605 CD GLU A 37 3.617 2.133 11.406 1.00 0.00 C ATOM 606 OE1 GLU A 37 4.316 3.091 11.699 1.00 0.00 O ATOM 607 OE2 GLU A 37 3.094 1.396 12.223 1.00 0.00 O ATOM 0 H GLU A 37 0.438 -0.668 8.982 1.00 0.00 H new ATOM 0 HA GLU A 37 1.729 1.531 7.785 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.354 1.153 10.264 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.542 -0.135 10.227 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.299 1.465 9.468 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.121 2.760 9.399 1.00 0.00 H new ATOM 614 N GLN A 38 3.493 -1.256 7.911 1.00 0.00 N ATOM 615 CA GLN A 38 4.667 -1.894 7.338 1.00 0.00 C ATOM 616 C GLN A 38 4.596 -1.902 5.817 1.00 0.00 C ATOM 617 O GLN A 38 5.614 -1.716 5.139 1.00 0.00 O ATOM 618 CB GLN A 38 4.772 -3.319 7.858 1.00 0.00 C ATOM 619 CG GLN A 38 6.034 -3.981 7.313 1.00 0.00 C ATOM 620 CD GLN A 38 6.118 -5.417 7.816 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.135 -6.156 7.745 1.00 0.00 O ATOM 622 NE2 GLN A 38 7.235 -5.856 8.330 1.00 0.00 N ATOM 0 H GLN A 38 2.946 -1.843 8.541 1.00 0.00 H new ATOM 0 HA GLN A 38 5.550 -1.328 7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.794 -3.317 8.948 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.893 -3.890 7.558 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.022 -3.967 6.223 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.915 -3.422 7.629 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.047 -5.241 8.387 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.296 -6.814 8.675 1.00 0.00 H new ATOM 631 N ILE A 39 3.404 -2.157 5.289 1.00 0.00 N ATOM 632 CA ILE A 39 3.216 -2.223 3.856 1.00 0.00 C ATOM 633 C ILE A 39 3.477 -0.862 3.200 1.00 0.00 C ATOM 634 O ILE A 39 4.182 -0.798 2.187 1.00 0.00 O ATOM 635 CB ILE A 39 1.802 -2.724 3.563 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.675 -4.165 4.073 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.557 -2.733 2.051 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.195 -4.511 4.240 1.00 0.00 C ATOM 0 H ILE A 39 2.559 -2.320 5.836 1.00 0.00 H new ATOM 0 HA ILE A 39 3.936 -2.921 3.429 1.00 0.00 H new ATOM 0 HB ILE A 39 1.080 -2.071 4.053 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.145 -4.854 3.372 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.196 -4.274 5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.548 -3.091 1.848 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.669 -1.722 1.658 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.279 -3.392 1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.099 -5.535 4.602 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.260 -3.828 4.958 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.311 -4.417 3.279 1.00 0.00 H new ATOM 650 N LYS A 40 2.971 0.252 3.768 1.00 0.00 N ATOM 651 CA LYS A 40 3.282 1.533 3.136 1.00 0.00 C ATOM 652 C LYS A 40 4.751 1.810 3.281 1.00 0.00 C ATOM 653 O LYS A 40 5.299 2.458 2.416 1.00 0.00 O ATOM 654 CB LYS A 40 2.525 2.754 3.651 1.00 0.00 C ATOM 655 CG LYS A 40 2.666 2.882 5.161 1.00 0.00 C ATOM 656 CD LYS A 40 2.093 4.235 5.581 1.00 0.00 C ATOM 657 CE LYS A 40 2.323 4.478 7.071 1.00 0.00 C ATOM 658 NZ LYS A 40 1.910 5.868 7.394 1.00 0.00 N ATOM 0 H LYS A 40 2.387 0.288 4.603 1.00 0.00 H new ATOM 0 HA LYS A 40 2.961 1.404 2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.906 3.654 3.168 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.471 2.672 3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.136 2.072 5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.713 2.806 5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.562 5.030 5.001 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.026 4.267 5.362 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.749 3.766 7.663 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.373 4.328 7.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.404 5.878 8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.753 6.474 7.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.284 6.227 6.645 1.00 0.00 H new ATOM 672 N GLU A 41 5.346 1.379 4.397 1.00 0.00 N ATOM 673 CA GLU A 41 6.759 1.619 4.629 1.00 0.00 C ATOM 674 C GLU A 41 7.566 1.035 3.488 1.00 0.00 C ATOM 675 O GLU A 41 8.399 1.718 2.923 1.00 0.00 O ATOM 676 CB GLU A 41 7.204 0.978 5.935 1.00 0.00 C ATOM 677 CG GLU A 41 8.668 1.332 6.193 1.00 0.00 C ATOM 678 CD GLU A 41 9.125 0.745 7.523 1.00 0.00 C ATOM 679 OE1 GLU A 41 10.188 1.127 7.980 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.406 -0.080 8.065 1.00 0.00 O ATOM 0 H GLU A 41 4.871 0.869 5.142 1.00 0.00 H new ATOM 0 HA GLU A 41 6.923 2.695 4.689 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.582 1.330 6.758 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.082 -0.104 5.883 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.290 0.948 5.385 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.791 2.415 6.204 1.00 0.00 H new ATOM 687 N TRP A 42 7.302 -0.216 3.145 1.00 0.00 N ATOM 688 CA TRP A 42 8.023 -0.848 2.053 1.00 0.00 C ATOM 689 C TRP A 42 7.784 -0.080 0.764 1.00 0.00 C ATOM 690 O TRP A 42 8.704 0.154 -0.019 1.00 0.00 O ATOM 691 CB TRP A 42 7.525 -2.283 1.831 1.00 0.00 C ATOM 692 CG TRP A 42 7.826 -3.183 2.995 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.920 -3.136 3.807 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.023 -4.304 3.462 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.826 -4.163 4.734 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.675 -4.907 4.562 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.796 -4.846 3.035 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.128 -6.016 5.213 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.238 -5.956 3.687 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.906 -6.541 4.776 1.00 0.00 C ATOM 0 H TRP A 42 6.605 -0.806 3.599 1.00 0.00 H new ATOM 0 HA TRP A 42 9.081 -0.854 2.314 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.449 -2.268 1.656 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.988 -2.690 0.932 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.725 -2.419 3.740 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.523 -4.347 5.456 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.279 -4.403 2.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.645 -6.465 6.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.295 -6.361 3.352 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.476 -7.396 5.276 1.00 0.00 H new ATOM 711 N ILE A 43 6.537 0.305 0.544 1.00 0.00 N ATOM 712 CA ILE A 43 6.182 1.018 -0.676 1.00 0.00 C ATOM 713 C ILE A 43 6.902 2.360 -0.792 1.00 0.00 C ATOM 714 O ILE A 43 7.440 2.695 -1.842 1.00 0.00 O ATOM 715 CB ILE A 43 4.670 1.251 -0.709 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.945 -0.093 -0.874 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.312 2.177 -1.875 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.444 0.111 -0.662 1.00 0.00 C ATOM 0 H ILE A 43 5.761 0.139 1.185 1.00 0.00 H new ATOM 0 HA ILE A 43 6.493 0.401 -1.519 1.00 0.00 H new ATOM 0 HB ILE A 43 4.359 1.717 0.226 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.131 -0.500 -1.868 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.330 -0.817 -0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.234 2.339 -1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.821 3.133 -1.750 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.626 1.719 -2.813 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.927 -0.842 -0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.268 0.499 0.341 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.066 0.821 -1.397 1.00 0.00 H new ATOM 730 N GLU A 44 6.922 3.135 0.276 1.00 0.00 N ATOM 731 CA GLU A 44 7.563 4.425 0.224 1.00 0.00 C ATOM 732 C GLU A 44 9.079 4.279 0.094 1.00 0.00 C ATOM 733 O GLU A 44 9.695 5.064 -0.626 1.00 0.00 O ATOM 734 CB GLU A 44 7.108 5.312 1.413 1.00 0.00 C ATOM 735 CG GLU A 44 7.638 4.797 2.771 1.00 0.00 C ATOM 736 CD GLU A 44 8.449 5.872 3.500 1.00 0.00 C ATOM 737 OE1 GLU A 44 7.852 6.642 4.233 1.00 0.00 O ATOM 738 OE2 GLU A 44 9.655 5.900 3.319 1.00 0.00 O ATOM 0 H GLU A 44 6.507 2.894 1.176 1.00 0.00 H new ATOM 0 HA GLU A 44 7.244 4.951 -0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.455 6.333 1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.019 5.346 1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.801 4.485 3.395 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.260 3.917 2.610 1.00 0.00 H new ATOM 745 N ASN A 45 9.676 3.259 0.738 1.00 0.00 N ATOM 746 CA ASN A 45 11.111 3.036 0.619 1.00 0.00 C ATOM 747 C ASN A 45 11.469 2.713 -0.831 1.00 0.00 C ATOM 748 O ASN A 45 12.461 3.219 -1.359 1.00 0.00 O ATOM 749 CB ASN A 45 11.531 1.877 1.523 1.00 0.00 C ATOM 750 CG ASN A 45 13.025 1.619 1.371 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.828 2.546 1.467 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.447 0.407 1.135 1.00 0.00 N ATOM 0 H ASN A 45 9.188 2.591 1.335 1.00 0.00 H new ATOM 0 HA ASN A 45 11.638 3.940 0.924 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.297 2.111 2.562 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.969 0.980 1.264 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.445 0.226 1.030 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.779 -0.359 1.056 1.00 0.00 H new