USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 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 Single : A 10 SER OG : rot 180:sc= 0 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= -0.0164 K(o=-0.016,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= -0.0745 (180deg=-0.49) USER MOD Single : A 21 SER OG : rot 75:sc= 0.519 USER MOD Single : A 22 HIS : no HD1:sc=-0.000519 X(o=-0.00052,f=-0.36) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0827) USER MOD Single : A 32 SER OG : rot 79:sc= 0.95 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0215 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -7.84! C(o=-7.8!,f=-10!) USER MOD Single : A 40 LYS NZ :NH3+ -111:sc= -0.889 (180deg=-2.41!) USER MOD Single : A 45 ASN : amide:sc= -0.0894 K(o=-0.089,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.980 -1.770 0.881 1.00 0.00 N ATOM 22 CA ALA A 2 -12.217 -0.336 0.821 1.00 0.00 C ATOM 23 C ALA A 2 -11.554 0.362 2.006 1.00 0.00 C ATOM 24 O ALA A 2 -10.956 1.426 1.858 1.00 0.00 O ATOM 25 CB ALA A 2 -13.721 -0.057 0.829 1.00 0.00 C ATOM 0 HA ALA A 2 -11.784 0.052 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.892 1.019 0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.184 -0.534 -0.034 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.160 -0.456 1.743 1.00 0.00 H new ATOM 31 N GLY A 3 -11.646 -0.243 3.178 1.00 0.00 N ATOM 32 CA GLY A 3 -11.034 0.348 4.362 1.00 0.00 C ATOM 33 C GLY A 3 -9.523 0.449 4.179 1.00 0.00 C ATOM 34 O GLY A 3 -8.913 1.460 4.520 1.00 0.00 O ATOM 0 H GLY A 3 -12.129 -1.127 3.337 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.453 1.338 4.541 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.262 -0.258 5.239 1.00 0.00 H new ATOM 38 N LEU A 4 -8.944 -0.600 3.624 1.00 0.00 N ATOM 39 CA LEU A 4 -7.506 -0.651 3.378 1.00 0.00 C ATOM 40 C LEU A 4 -7.095 0.497 2.446 1.00 0.00 C ATOM 41 O LEU A 4 -6.100 1.198 2.694 1.00 0.00 O ATOM 42 CB LEU A 4 -7.206 -2.033 2.737 1.00 0.00 C ATOM 43 CG LEU A 4 -5.702 -2.306 2.484 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.309 -1.855 1.071 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.818 -1.620 3.534 1.00 0.00 C ATOM 0 H LEU A 4 -9.448 -1.437 3.331 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.938 -0.535 4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.601 -2.815 3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.741 -2.105 1.790 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.540 -3.380 2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.250 -2.053 0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.898 -2.404 0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.499 -0.787 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.770 -1.834 3.324 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.982 -0.543 3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.073 -1.995 4.525 1.00 0.00 H new ATOM 57 N LEU A 5 -7.870 0.693 1.377 1.00 0.00 N ATOM 58 CA LEU A 5 -7.582 1.755 0.425 1.00 0.00 C ATOM 59 C LEU A 5 -7.706 3.123 1.097 1.00 0.00 C ATOM 60 O LEU A 5 -6.877 4.006 0.880 1.00 0.00 O ATOM 61 CB LEU A 5 -8.541 1.671 -0.761 1.00 0.00 C ATOM 62 CG LEU A 5 -8.248 0.409 -1.581 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.348 0.223 -2.634 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.880 0.532 -2.274 1.00 0.00 C ATOM 0 H LEU A 5 -8.693 0.133 1.155 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.560 1.631 0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.571 1.653 -0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.435 2.556 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.227 -0.454 -0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.143 -0.673 -3.219 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.313 0.120 -2.138 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.370 1.090 -3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.683 -0.370 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.885 1.396 -2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.101 0.657 -1.522 1.00 0.00 H new ATOM 76 N ARG A 6 -8.747 3.300 1.909 1.00 0.00 N ATOM 77 CA ARG A 6 -8.953 4.570 2.600 1.00 0.00 C ATOM 78 C ARG A 6 -7.762 4.876 3.505 1.00 0.00 C ATOM 79 O ARG A 6 -7.292 6.007 3.554 1.00 0.00 O ATOM 80 CB ARG A 6 -10.235 4.513 3.443 1.00 0.00 C ATOM 81 CG ARG A 6 -10.478 5.870 4.145 1.00 0.00 C ATOM 82 CD ARG A 6 -10.026 5.813 5.611 1.00 0.00 C ATOM 83 NE ARG A 6 -10.290 7.092 6.263 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.790 7.382 7.462 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.059 8.527 8.019 1.00 0.00 N ATOM 86 NH2 ARG A 6 -9.034 6.525 8.089 1.00 0.00 N ATOM 0 H ARG A 6 -9.453 2.589 2.103 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.049 5.358 1.854 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.086 4.268 2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.154 3.721 4.187 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.935 6.657 3.622 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.536 6.126 4.096 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.553 5.014 6.132 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.962 5.581 5.664 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.873 7.781 5.788 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.653 9.202 7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.676 8.750 8.938 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.821 5.624 7.661 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.655 6.756 9.008 1.00 0.00 H new ATOM 100 N PHE A 7 -7.299 3.869 4.227 1.00 0.00 N ATOM 101 CA PHE A 7 -6.178 4.037 5.130 1.00 0.00 C ATOM 102 C PHE A 7 -4.932 4.486 4.378 1.00 0.00 C ATOM 103 O PHE A 7 -4.227 5.408 4.800 1.00 0.00 O ATOM 104 CB PHE A 7 -5.902 2.704 5.819 1.00 0.00 C ATOM 105 CG PHE A 7 -4.776 2.860 6.812 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.481 2.453 6.472 1.00 0.00 C ATOM 107 CD2 PHE A 7 -5.030 3.402 8.074 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.441 2.588 7.396 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.988 3.540 9.000 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.692 3.132 8.660 1.00 0.00 C ATOM 0 H PHE A 7 -7.685 2.925 4.203 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.427 4.804 5.864 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.801 2.355 6.328 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.642 1.949 5.077 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.285 2.035 5.496 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.030 3.715 8.336 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.442 2.272 7.134 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.184 3.961 9.975 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.888 3.237 9.373 1.00 0.00 H new ATOM 120 N LEU A 8 -4.664 3.841 3.254 1.00 0.00 N ATOM 121 CA LEU A 8 -3.490 4.197 2.475 1.00 0.00 C ATOM 122 C LEU A 8 -3.600 5.634 1.985 1.00 0.00 C ATOM 123 O LEU A 8 -2.616 6.369 2.009 1.00 0.00 O ATOM 124 CB LEU A 8 -3.325 3.251 1.286 1.00 0.00 C ATOM 125 CG LEU A 8 -2.704 1.925 1.750 1.00 0.00 C ATOM 126 CD1 LEU A 8 -3.106 0.810 0.777 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.175 2.039 1.762 1.00 0.00 C ATOM 0 H LEU A 8 -5.229 3.085 2.867 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.613 4.106 3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.294 3.065 0.822 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.692 3.713 0.529 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.062 1.697 2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.667 -0.133 1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.192 0.718 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.745 1.052 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.742 1.095 2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.819 2.270 0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.875 2.834 2.445 1.00 0.00 H new ATOM 139 N LEU A 9 -4.784 6.012 1.529 1.00 0.00 N ATOM 140 CA LEU A 9 -5.003 7.357 1.027 1.00 0.00 C ATOM 141 C LEU A 9 -4.800 8.388 2.138 1.00 0.00 C ATOM 142 O LEU A 9 -4.168 9.423 1.924 1.00 0.00 O ATOM 143 CB LEU A 9 -6.425 7.457 0.466 1.00 0.00 C ATOM 144 CG LEU A 9 -6.496 8.545 -0.606 1.00 0.00 C ATOM 145 CD1 LEU A 9 -7.867 8.486 -1.284 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.282 9.928 0.026 1.00 0.00 C ATOM 0 H LEU A 9 -5.605 5.408 1.497 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.282 7.566 0.237 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.724 6.499 0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.126 7.682 1.270 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.712 8.379 -1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.927 9.259 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.004 7.507 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.648 8.650 -0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.335 10.694 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.056 10.111 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.303 9.962 0.504 1.00 0.00 H new ATOM 158 N SER A 10 -5.345 8.105 3.321 1.00 0.00 N ATOM 159 CA SER A 10 -5.216 9.021 4.443 1.00 0.00 C ATOM 160 C SER A 10 -3.747 9.215 4.821 1.00 0.00 C ATOM 161 O SER A 10 -3.330 10.328 5.146 1.00 0.00 O ATOM 162 CB SER A 10 -5.988 8.479 5.647 1.00 0.00 C ATOM 163 OG SER A 10 -5.883 9.399 6.726 1.00 0.00 O ATOM 0 H SER A 10 -5.874 7.256 3.522 1.00 0.00 H new ATOM 0 HA SER A 10 -5.629 9.985 4.147 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.035 8.327 5.384 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.590 7.508 5.942 1.00 0.00 H new ATOM 0 HG SER A 10 -6.378 9.055 7.499 1.00 0.00 H new ATOM 169 N LYS A 11 -2.966 8.132 4.793 1.00 0.00 N ATOM 170 CA LYS A 11 -1.552 8.226 5.149 1.00 0.00 C ATOM 171 C LYS A 11 -0.759 8.954 4.063 1.00 0.00 C ATOM 172 O LYS A 11 0.102 9.777 4.371 1.00 0.00 O ATOM 173 CB LYS A 11 -0.959 6.827 5.364 1.00 0.00 C ATOM 174 CG LYS A 11 -1.548 6.150 6.614 1.00 0.00 C ATOM 175 CD LYS A 11 -1.088 6.866 7.895 1.00 0.00 C ATOM 176 CE LYS A 11 -1.242 5.922 9.097 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.861 6.631 10.352 1.00 0.00 N ATOM 0 H LYS A 11 -3.283 7.198 4.533 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.481 8.795 6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.155 6.209 4.488 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.124 6.901 5.465 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.637 6.159 6.558 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.239 5.105 6.646 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.048 7.178 7.796 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.678 7.769 8.051 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.272 5.572 9.165 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.614 5.041 8.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.968 5.986 11.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.129 6.944 10.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.478 7.458 10.485 1.00 0.00 H new ATOM 191 N GLY A 12 -1.038 8.659 2.798 1.00 0.00 N ATOM 192 CA GLY A 12 -0.324 9.320 1.712 1.00 0.00 C ATOM 193 C GLY A 12 -1.013 9.102 0.366 1.00 0.00 C ATOM 194 O GLY A 12 -1.808 8.173 0.205 1.00 0.00 O ATOM 0 H GLY A 12 -1.739 7.980 2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.258 10.388 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.697 8.941 1.664 1.00 0.00 H new ATOM 198 N ARG A 13 -0.690 9.962 -0.597 1.00 0.00 N ATOM 199 CA ARG A 13 -1.261 9.860 -1.936 1.00 0.00 C ATOM 200 C ARG A 13 -0.424 8.910 -2.780 1.00 0.00 C ATOM 201 O ARG A 13 -0.937 8.204 -3.646 1.00 0.00 O ATOM 202 CB ARG A 13 -1.320 11.240 -2.609 1.00 0.00 C ATOM 203 CG ARG A 13 -2.349 12.115 -1.895 1.00 0.00 C ATOM 204 CD ARG A 13 -2.381 13.493 -2.552 1.00 0.00 C ATOM 205 NE ARG A 13 -1.124 14.190 -2.306 1.00 0.00 N ATOM 206 CZ ARG A 13 -0.901 15.397 -2.813 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.242 15.996 -2.610 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.827 15.981 -3.517 1.00 0.00 N ATOM 0 H ARG A 13 -0.037 10.736 -0.475 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.277 9.473 -1.852 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.339 11.714 -2.576 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.587 11.132 -3.660 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.335 11.652 -1.945 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.094 12.208 -0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.546 13.390 -3.625 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.213 14.075 -2.156 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.405 13.744 -1.736 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.968 15.537 -2.060 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.409 16.923 -3.001 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.718 15.512 -3.677 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.661 16.908 -3.909 1.00 0.00 H new ATOM 222 N ALA A 14 0.874 8.890 -2.518 1.00 0.00 N ATOM 223 CA ALA A 14 1.766 8.015 -3.258 1.00 0.00 C ATOM 224 C ALA A 14 1.409 6.561 -2.992 1.00 0.00 C ATOM 225 O ALA A 14 1.395 5.733 -3.903 1.00 0.00 O ATOM 226 CB ALA A 14 3.211 8.282 -2.837 1.00 0.00 C ATOM 0 H ALA A 14 1.328 9.463 -1.807 1.00 0.00 H new ATOM 0 HA ALA A 14 1.659 8.214 -4.324 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.879 7.625 -3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.465 9.321 -3.048 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.320 8.091 -1.769 1.00 0.00 H new ATOM 232 N LEU A 15 1.108 6.254 -1.741 1.00 0.00 N ATOM 233 CA LEU A 15 0.750 4.896 -1.374 1.00 0.00 C ATOM 234 C LEU A 15 -0.511 4.467 -2.125 1.00 0.00 C ATOM 235 O LEU A 15 -0.600 3.347 -2.625 1.00 0.00 O ATOM 236 CB LEU A 15 0.502 4.820 0.130 1.00 0.00 C ATOM 237 CG LEU A 15 1.661 5.485 0.880 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.309 5.615 2.358 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.930 4.641 0.741 1.00 0.00 C ATOM 0 H LEU A 15 1.104 6.921 -0.969 1.00 0.00 H new ATOM 0 HA LEU A 15 1.568 4.227 -1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.436 5.315 0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.405 3.780 0.440 1.00 0.00 H new ATOM 0 HG LEU A 15 1.834 6.473 0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.135 6.088 2.889 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.412 6.224 2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.128 4.625 2.777 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.748 5.122 1.278 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.755 3.650 1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.192 4.549 -0.313 1.00 0.00 H new ATOM 251 N TYR A 16 -1.478 5.381 -2.212 1.00 0.00 N ATOM 252 CA TYR A 16 -2.731 5.113 -2.914 1.00 0.00 C ATOM 253 C TYR A 16 -2.465 4.833 -4.390 1.00 0.00 C ATOM 254 O TYR A 16 -3.022 3.900 -4.973 1.00 0.00 O ATOM 255 CB TYR A 16 -3.644 6.327 -2.771 1.00 0.00 C ATOM 256 CG TYR A 16 -4.942 6.106 -3.500 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.276 6.923 -4.582 1.00 0.00 C ATOM 258 CD2 TYR A 16 -5.822 5.102 -3.078 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.492 6.740 -5.246 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.038 4.913 -3.746 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.374 5.734 -4.829 1.00 0.00 C ATOM 262 OH TYR A 16 -8.573 5.552 -5.483 1.00 0.00 O ATOM 0 H TYR A 16 -1.416 6.314 -1.804 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.209 4.235 -2.480 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.842 6.517 -1.716 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.145 7.212 -3.166 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.595 7.696 -4.906 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.563 4.474 -2.238 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.752 7.374 -6.081 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.716 4.135 -3.426 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.063 4.812 -5.067 1.00 0.00 H new ATOM 272 N ASN A 17 -1.614 5.657 -4.994 1.00 0.00 N ATOM 273 CA ASN A 17 -1.290 5.488 -6.401 1.00 0.00 C ATOM 274 C ASN A 17 -0.634 4.125 -6.625 1.00 0.00 C ATOM 275 O ASN A 17 -0.962 3.416 -7.576 1.00 0.00 O ATOM 276 CB ASN A 17 -0.352 6.607 -6.863 1.00 0.00 C ATOM 277 CG ASN A 17 0.002 6.407 -8.327 1.00 0.00 C ATOM 278 OD1 ASN A 17 -0.780 5.834 -9.084 1.00 0.00 O ATOM 279 ND2 ASN A 17 1.146 6.845 -8.772 1.00 0.00 N ATOM 0 H ASN A 17 -1.143 6.438 -4.536 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.209 5.538 -6.985 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.831 7.576 -6.724 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.554 6.609 -6.257 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.396 6.713 -9.752 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.791 7.320 -8.140 1.00 0.00 H new ATOM 286 N TRP A 18 0.283 3.759 -5.735 1.00 0.00 N ATOM 287 CA TRP A 18 0.971 2.473 -5.838 1.00 0.00 C ATOM 288 C TRP A 18 -0.027 1.324 -5.799 1.00 0.00 C ATOM 289 O TRP A 18 0.066 0.387 -6.593 1.00 0.00 O ATOM 290 CB TRP A 18 1.958 2.325 -4.670 1.00 0.00 C ATOM 291 CG TRP A 18 2.465 0.918 -4.605 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.941 -0.055 -3.828 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.579 0.317 -5.319 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.654 -1.224 -4.033 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.675 -1.047 -4.944 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.500 0.816 -6.252 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.653 -1.887 -5.479 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.490 -0.020 -6.792 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.567 -1.370 -6.409 1.00 0.00 C ATOM 0 H TRP A 18 0.567 4.329 -4.938 1.00 0.00 H new ATOM 0 HA TRP A 18 1.507 2.441 -6.787 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.792 3.015 -4.798 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.467 2.587 -3.733 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.103 0.060 -3.157 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.449 -2.108 -3.567 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.447 1.851 -6.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.705 -2.924 -5.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.197 0.377 -7.506 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.329 -2.009 -6.830 1.00 0.00 H new ATOM 310 N ALA A 19 -0.957 1.386 -4.858 1.00 0.00 N ATOM 311 CA ALA A 19 -1.939 0.324 -4.716 1.00 0.00 C ATOM 312 C ALA A 19 -2.783 0.194 -5.976 1.00 0.00 C ATOM 313 O ALA A 19 -3.080 -0.915 -6.423 1.00 0.00 O ATOM 314 CB ALA A 19 -2.851 0.606 -3.526 1.00 0.00 C ATOM 0 H ALA A 19 -1.052 2.151 -4.189 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.402 -0.611 -4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.582 -0.196 -3.430 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.254 0.664 -2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.369 1.552 -3.681 1.00 0.00 H new ATOM 320 N LYS A 20 -3.168 1.330 -6.545 1.00 0.00 N ATOM 321 CA LYS A 20 -3.985 1.329 -7.756 1.00 0.00 C ATOM 322 C LYS A 20 -3.224 0.710 -8.917 1.00 0.00 C ATOM 323 O LYS A 20 -3.771 -0.075 -9.691 1.00 0.00 O ATOM 324 CB LYS A 20 -4.368 2.762 -8.127 1.00 0.00 C ATOM 325 CG LYS A 20 -5.331 2.735 -9.317 1.00 0.00 C ATOM 326 CD LYS A 20 -5.769 4.160 -9.662 1.00 0.00 C ATOM 327 CE LYS A 20 -6.721 4.120 -10.860 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.952 3.362 -10.497 1.00 0.00 N ATOM 0 H LYS A 20 -2.931 2.257 -6.192 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.882 0.741 -7.559 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.836 3.258 -7.276 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.476 3.336 -8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.846 2.275 -10.178 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.202 2.125 -9.078 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.263 4.618 -8.805 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.899 4.774 -9.894 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.982 5.134 -11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.230 3.649 -11.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.715 3.598 -11.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.757 2.341 -10.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.245 3.617 -9.532 1.00 0.00 H new ATOM 342 N SER A 21 -1.958 1.094 -9.041 1.00 0.00 N ATOM 343 CA SER A 21 -1.111 0.600 -10.123 1.00 0.00 C ATOM 344 C SER A 21 -0.913 -0.909 -10.041 1.00 0.00 C ATOM 345 O SER A 21 -0.933 -1.599 -11.060 1.00 0.00 O ATOM 346 CB SER A 21 0.257 1.282 -10.084 1.00 0.00 C ATOM 347 OG SER A 21 0.094 2.683 -10.248 1.00 0.00 O ATOM 0 H SER A 21 -1.495 1.745 -8.407 1.00 0.00 H new ATOM 0 HA SER A 21 -1.618 0.835 -11.059 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.753 1.072 -9.136 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.896 0.885 -10.873 1.00 0.00 H new ATOM 0 HG SER A 21 -0.260 3.070 -9.420 1.00 0.00 H new ATOM 353 N HIS A 22 -0.705 -1.414 -8.827 1.00 0.00 N ATOM 354 CA HIS A 22 -0.489 -2.849 -8.625 1.00 0.00 C ATOM 355 C HIS A 22 -1.345 -3.362 -7.476 1.00 0.00 C ATOM 356 O HIS A 22 -0.890 -3.430 -6.335 1.00 0.00 O ATOM 357 CB HIS A 22 0.985 -3.120 -8.316 1.00 0.00 C ATOM 358 CG HIS A 22 1.793 -2.970 -9.574 1.00 0.00 C ATOM 359 ND1 HIS A 22 2.221 -1.736 -10.031 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.254 -3.889 -10.486 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.907 -1.939 -11.171 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.956 -3.234 -11.494 1.00 0.00 N ATOM 0 H HIS A 22 -0.681 -0.857 -7.973 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.772 -3.369 -9.540 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.343 -2.425 -7.556 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.105 -4.125 -7.911 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.096 -4.956 -10.429 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.362 -1.151 -11.753 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.410 -3.653 -12.305 1.00 0.00 H new ATOM 371 N VAL A 23 -2.581 -3.728 -7.785 1.00 0.00 N ATOM 372 CA VAL A 23 -3.488 -4.243 -6.766 1.00 0.00 C ATOM 373 C VAL A 23 -3.017 -5.607 -6.277 1.00 0.00 C ATOM 374 O VAL A 23 -3.302 -6.009 -5.153 1.00 0.00 O ATOM 375 CB VAL A 23 -4.902 -4.356 -7.330 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.405 -2.956 -7.683 1.00 0.00 C ATOM 377 CG2 VAL A 23 -4.878 -5.230 -8.585 1.00 0.00 C ATOM 0 H VAL A 23 -2.977 -3.679 -8.724 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.493 -3.550 -5.925 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.565 -4.808 -6.592 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.415 -3.023 -8.087 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.414 -2.336 -6.787 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.745 -2.509 -8.427 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.887 -5.313 -8.990 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.223 -4.778 -9.330 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.507 -6.223 -8.330 1.00 0.00 H new ATOM 387 N GLY A 24 -2.306 -6.324 -7.132 1.00 0.00 N ATOM 388 CA GLY A 24 -1.818 -7.645 -6.765 1.00 0.00 C ATOM 389 C GLY A 24 -0.898 -7.593 -5.550 1.00 0.00 C ATOM 390 O GLY A 24 -1.038 -8.366 -4.619 1.00 0.00 O ATOM 0 H GLY A 24 -2.056 -6.020 -8.073 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.664 -8.299 -6.552 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.282 -8.081 -7.608 1.00 0.00 H new ATOM 394 N LYS A 25 0.059 -6.698 -5.565 1.00 0.00 N ATOM 395 CA LYS A 25 0.987 -6.602 -4.457 1.00 0.00 C ATOM 396 C LYS A 25 0.246 -6.269 -3.146 1.00 0.00 C ATOM 397 O LYS A 25 0.622 -6.759 -2.064 1.00 0.00 O ATOM 398 CB LYS A 25 2.055 -5.558 -4.801 1.00 0.00 C ATOM 399 CG LYS A 25 2.886 -6.009 -6.012 1.00 0.00 C ATOM 400 CD LYS A 25 3.820 -7.173 -5.623 1.00 0.00 C ATOM 401 CE LYS A 25 4.935 -7.295 -6.665 1.00 0.00 C ATOM 402 NZ LYS A 25 5.841 -8.422 -6.295 1.00 0.00 N ATOM 0 H LYS A 25 0.218 -6.032 -6.321 1.00 0.00 H new ATOM 0 HA LYS A 25 1.477 -7.562 -4.296 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.579 -4.601 -5.016 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.709 -5.403 -3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.223 -6.321 -6.819 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.475 -5.173 -6.388 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.247 -6.998 -4.635 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.256 -8.104 -5.566 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.507 -7.468 -7.653 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.499 -6.364 -6.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.599 -8.505 -7.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.259 -8.239 -5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.298 -9.308 -6.264 1.00 0.00 H new ATOM 416 N VAL A 26 -0.783 -5.437 -3.242 1.00 0.00 N ATOM 417 CA VAL A 26 -1.562 -5.068 -2.065 1.00 0.00 C ATOM 418 C VAL A 26 -2.278 -6.310 -1.527 1.00 0.00 C ATOM 419 O VAL A 26 -2.290 -6.579 -0.325 1.00 0.00 O ATOM 420 CB VAL A 26 -2.592 -4.005 -2.436 1.00 0.00 C ATOM 421 CG1 VAL A 26 -3.522 -3.759 -1.245 1.00 0.00 C ATOM 422 CG2 VAL A 26 -1.861 -2.712 -2.777 1.00 0.00 C ATOM 0 H VAL A 26 -1.096 -5.008 -4.113 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.896 -4.666 -1.301 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.179 -4.340 -3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.258 -3.000 -1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.034 -4.686 -0.985 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.937 -3.416 -0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.586 -1.944 -3.044 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.284 -2.382 -1.913 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.189 -2.885 -3.618 1.00 0.00 H new ATOM 432 N TRP A 27 -2.873 -7.065 -2.450 1.00 0.00 N ATOM 433 CA TRP A 27 -3.580 -8.295 -2.091 1.00 0.00 C ATOM 434 C TRP A 27 -2.611 -9.258 -1.418 1.00 0.00 C ATOM 435 O TRP A 27 -2.973 -9.920 -0.448 1.00 0.00 O ATOM 436 CB TRP A 27 -4.183 -8.964 -3.334 1.00 0.00 C ATOM 437 CG TRP A 27 -5.427 -8.245 -3.739 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.624 -6.913 -3.634 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.648 -8.797 -4.310 1.00 0.00 C ATOM 440 NE1 TRP A 27 -6.890 -6.609 -4.102 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.565 -7.740 -4.529 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.046 -10.101 -4.651 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.833 -7.973 -5.070 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.318 -10.341 -5.196 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.211 -9.280 -5.403 1.00 0.00 C ATOM 0 H TRP A 27 -2.880 -6.849 -3.447 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.390 -8.041 -1.407 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.462 -8.952 -4.151 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.408 -10.009 -3.123 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.910 -6.201 -3.248 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.279 -5.666 -4.129 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.367 -10.926 -4.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.516 -7.152 -5.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.610 -11.348 -5.457 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.189 -9.470 -5.819 1.00 0.00 H new ATOM 456 N GLU A 28 -1.411 -9.344 -1.993 1.00 0.00 N ATOM 457 CA GLU A 28 -0.356 -10.223 -1.499 1.00 0.00 C ATOM 458 C GLU A 28 -0.091 -9.972 -0.020 1.00 0.00 C ATOM 459 O GLU A 28 -0.064 -10.911 0.773 1.00 0.00 O ATOM 460 CB GLU A 28 0.939 -9.982 -2.323 1.00 0.00 C ATOM 461 CG GLU A 28 2.177 -10.646 -1.680 1.00 0.00 C ATOM 462 CD GLU A 28 2.035 -12.168 -1.697 1.00 0.00 C ATOM 463 OE1 GLU A 28 2.882 -12.830 -1.111 1.00 0.00 O ATOM 464 OE2 GLU A 28 1.086 -12.649 -2.291 1.00 0.00 O ATOM 0 H GLU A 28 -1.145 -8.804 -2.816 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.676 -11.259 -1.614 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.803 -10.373 -3.331 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.113 -8.910 -2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.077 -10.352 -2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.293 -10.297 -0.654 1.00 0.00 H new ATOM 471 N TRP A 29 0.108 -8.719 0.392 1.00 0.00 N ATOM 472 CA TRP A 29 0.377 -8.510 1.828 1.00 0.00 C ATOM 473 C TRP A 29 -0.874 -8.695 2.668 1.00 0.00 C ATOM 474 O TRP A 29 -0.799 -9.177 3.797 1.00 0.00 O ATOM 475 CB TRP A 29 1.039 -7.172 2.119 1.00 0.00 C ATOM 476 CG TRP A 29 2.367 -7.186 1.469 1.00 0.00 C ATOM 477 CD1 TRP A 29 3.421 -7.953 1.830 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.779 -6.437 0.326 1.00 0.00 C ATOM 479 NE1 TRP A 29 4.465 -7.700 0.958 1.00 0.00 N ATOM 480 CE2 TRP A 29 4.111 -6.772 0.010 1.00 0.00 C ATOM 481 CE3 TRP A 29 2.119 -5.501 -0.459 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.765 -6.192 -1.065 1.00 0.00 C ATOM 483 CZ3 TRP A 29 2.763 -4.918 -1.536 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.089 -5.262 -1.846 1.00 0.00 C ATOM 0 H TRP A 29 0.092 -7.884 -0.193 1.00 0.00 H new ATOM 0 HA TRP A 29 1.092 -9.282 2.114 1.00 0.00 H new ATOM 0 HB2 TRP A 29 0.432 -6.352 1.735 1.00 0.00 H new ATOM 0 HB3 TRP A 29 1.139 -7.019 3.194 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.444 -8.645 2.658 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.381 -8.146 1.012 1.00 0.00 H new ATOM 0 HE3 TRP A 29 1.100 -5.227 -0.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.786 -6.459 -1.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 2.242 -4.193 -2.143 1.00 0.00 H new ATOM 0 HH2 TRP A 29 4.583 -4.804 -2.690 1.00 0.00 H new ATOM 495 N LEU A 30 -2.026 -8.331 2.123 1.00 0.00 N ATOM 496 CA LEU A 30 -3.272 -8.496 2.873 1.00 0.00 C ATOM 497 C LEU A 30 -3.477 -9.976 3.212 1.00 0.00 C ATOM 498 O LEU A 30 -3.827 -10.316 4.339 1.00 0.00 O ATOM 499 CB LEU A 30 -4.470 -7.960 2.062 1.00 0.00 C ATOM 500 CG LEU A 30 -4.744 -6.474 2.373 1.00 0.00 C ATOM 501 CD1 LEU A 30 -5.539 -6.357 3.680 1.00 0.00 C ATOM 502 CD2 LEU A 30 -3.436 -5.674 2.498 1.00 0.00 C ATOM 0 H LEU A 30 -2.129 -7.930 1.191 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.205 -7.923 3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.272 -8.079 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.358 -8.550 2.289 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.320 -6.059 1.546 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.731 -5.306 3.896 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.487 -6.885 3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.965 -6.797 4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.667 -4.631 2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.831 -6.089 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.882 -5.734 1.561 1.00 0.00 H new ATOM 514 N LYS A 31 -3.239 -10.855 2.244 1.00 0.00 N ATOM 515 CA LYS A 31 -3.383 -12.293 2.483 1.00 0.00 C ATOM 516 C LYS A 31 -2.340 -12.773 3.488 1.00 0.00 C ATOM 517 O LYS A 31 -2.639 -13.560 4.385 1.00 0.00 O ATOM 518 CB LYS A 31 -3.207 -13.060 1.176 1.00 0.00 C ATOM 519 CG LYS A 31 -4.327 -12.702 0.190 1.00 0.00 C ATOM 520 CD LYS A 31 -5.659 -13.322 0.633 1.00 0.00 C ATOM 521 CE LYS A 31 -6.624 -13.353 -0.554 1.00 0.00 C ATOM 522 NZ LYS A 31 -6.948 -11.959 -0.978 1.00 0.00 N ATOM 0 H LYS A 31 -2.949 -10.606 1.298 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.380 -12.476 2.884 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.238 -12.824 0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.216 -14.132 1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.428 -11.619 0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.068 -13.058 -0.807 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.496 -14.332 1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.089 -12.743 1.450 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.177 -13.901 -1.384 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.537 -13.881 -0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.738 -11.977 -1.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.216 -11.396 -0.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.115 -11.531 -1.431 1.00 0.00 H new ATOM 536 N SER A 32 -1.111 -12.295 3.320 1.00 0.00 N ATOM 537 CA SER A 32 -0.025 -12.683 4.211 1.00 0.00 C ATOM 538 C SER A 32 -0.372 -12.310 5.648 1.00 0.00 C ATOM 539 O SER A 32 -0.094 -13.063 6.582 1.00 0.00 O ATOM 540 CB SER A 32 1.262 -11.975 3.794 1.00 0.00 C ATOM 541 OG SER A 32 1.633 -12.400 2.487 1.00 0.00 O ATOM 0 H SER A 32 -0.844 -11.644 2.582 1.00 0.00 H new ATOM 0 HA SER A 32 0.119 -13.762 4.147 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.117 -10.895 3.810 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.060 -12.200 4.502 1.00 0.00 H new ATOM 0 HG SER A 32 1.087 -11.930 1.823 1.00 0.00 H new ATOM 547 N GLY A 33 -0.993 -11.145 5.808 1.00 0.00 N ATOM 548 CA GLY A 33 -1.397 -10.662 7.126 1.00 0.00 C ATOM 549 C GLY A 33 -0.472 -9.553 7.623 1.00 0.00 C ATOM 550 O GLY A 33 -0.476 -9.217 8.807 1.00 0.00 O ATOM 0 H GLY A 33 -1.228 -10.516 5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.421 -10.290 7.080 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.389 -11.489 7.836 1.00 0.00 H new ATOM 554 N ALA A 34 0.316 -8.979 6.715 1.00 0.00 N ATOM 555 CA ALA A 34 1.231 -7.901 7.089 1.00 0.00 C ATOM 556 C ALA A 34 0.443 -6.673 7.547 1.00 0.00 C ATOM 557 O ALA A 34 -0.704 -6.476 7.141 1.00 0.00 O ATOM 558 CB ALA A 34 2.143 -7.527 5.908 1.00 0.00 C ATOM 0 H ALA A 34 0.340 -9.237 5.729 1.00 0.00 H new ATOM 0 HA ALA A 34 1.854 -8.252 7.912 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.816 -6.723 6.208 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.728 -8.397 5.610 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.533 -7.195 5.068 1.00 0.00 H new ATOM 564 N THR A 35 1.062 -5.859 8.396 1.00 0.00 N ATOM 565 CA THR A 35 0.402 -4.661 8.901 1.00 0.00 C ATOM 566 C THR A 35 0.297 -3.602 7.807 1.00 0.00 C ATOM 567 O THR A 35 1.116 -3.539 6.894 1.00 0.00 O ATOM 568 CB THR A 35 1.177 -4.092 10.096 1.00 0.00 C ATOM 569 OG1 THR A 35 2.561 -4.065 9.795 1.00 0.00 O ATOM 570 CG2 THR A 35 0.942 -4.980 11.310 1.00 0.00 C ATOM 0 H THR A 35 2.009 -6.005 8.746 1.00 0.00 H new ATOM 0 HA THR A 35 -0.603 -4.936 9.222 1.00 0.00 H new ATOM 0 HB THR A 35 0.833 -3.079 10.306 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.055 -3.700 10.559 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.490 -4.582 12.164 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.123 -5.005 11.542 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.290 -5.990 11.095 1.00 0.00 H new ATOM 578 N TYR A 36 -0.723 -2.761 7.914 1.00 0.00 N ATOM 579 CA TYR A 36 -0.930 -1.706 6.932 1.00 0.00 C ATOM 580 C TYR A 36 0.273 -0.774 6.929 1.00 0.00 C ATOM 581 O TYR A 36 0.685 -0.272 5.874 1.00 0.00 O ATOM 582 CB TYR A 36 -2.198 -0.911 7.276 1.00 0.00 C ATOM 583 CG TYR A 36 -3.339 -1.873 7.490 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.736 -2.730 6.459 1.00 0.00 C ATOM 585 CD2 TYR A 36 -3.998 -1.903 8.722 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.799 -3.618 6.663 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.056 -2.790 8.925 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.458 -3.646 7.899 1.00 0.00 C ATOM 589 OH TYR A 36 -6.508 -4.515 8.106 1.00 0.00 O ATOM 0 H TYR A 36 -1.414 -2.788 8.664 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.048 -2.153 5.945 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.036 -0.314 8.173 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.437 -0.217 6.470 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.224 -2.707 5.508 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.689 -1.240 9.517 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.110 -4.280 5.869 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.564 -2.814 9.878 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.849 -4.404 9.018 1.00 0.00 H new ATOM 599 N GLU A 37 0.827 -0.547 8.120 1.00 0.00 N ATOM 600 CA GLU A 37 1.975 0.327 8.265 1.00 0.00 C ATOM 601 C GLU A 37 3.185 -0.253 7.549 1.00 0.00 C ATOM 602 O GLU A 37 3.867 0.433 6.798 1.00 0.00 O ATOM 603 CB GLU A 37 2.293 0.508 9.746 1.00 0.00 C ATOM 604 CG GLU A 37 3.464 1.476 9.900 1.00 0.00 C ATOM 605 CD GLU A 37 3.769 1.686 11.380 1.00 0.00 C ATOM 606 OE1 GLU A 37 2.924 1.347 12.191 1.00 0.00 O ATOM 607 OE2 GLU A 37 4.842 2.182 11.678 1.00 0.00 O ATOM 0 H GLU A 37 0.495 -0.958 8.992 1.00 0.00 H new ATOM 0 HA GLU A 37 1.738 1.293 7.819 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.419 0.891 10.273 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.540 -0.453 10.196 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.343 1.082 9.390 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.224 2.430 9.430 1.00 0.00 H new ATOM 614 N GLN A 38 3.440 -1.525 7.770 1.00 0.00 N ATOM 615 CA GLN A 38 4.572 -2.166 7.131 1.00 0.00 C ATOM 616 C GLN A 38 4.422 -2.110 5.610 1.00 0.00 C ATOM 617 O GLN A 38 5.410 -1.905 4.887 1.00 0.00 O ATOM 618 CB GLN A 38 4.677 -3.608 7.627 1.00 0.00 C ATOM 619 CG GLN A 38 5.870 -4.298 6.966 1.00 0.00 C ATOM 620 CD GLN A 38 6.050 -5.703 7.540 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.144 -6.533 7.449 1.00 0.00 O ATOM 622 NE2 GLN A 38 7.175 -6.021 8.123 1.00 0.00 N ATOM 0 H GLN A 38 2.888 -2.130 8.378 1.00 0.00 H new ATOM 0 HA GLN A 38 5.490 -1.640 7.391 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.792 -3.622 8.711 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.759 -4.149 7.397 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.716 -4.354 5.888 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.775 -3.712 7.129 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.924 -5.332 8.197 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.305 -6.958 8.504 1.00 0.00 H new ATOM 631 N ILE A 39 3.192 -2.307 5.132 1.00 0.00 N ATOM 632 CA ILE A 39 2.928 -2.283 3.694 1.00 0.00 C ATOM 633 C ILE A 39 3.251 -0.919 3.099 1.00 0.00 C ATOM 634 O ILE A 39 3.949 -0.845 2.079 1.00 0.00 O ATOM 635 CB ILE A 39 1.462 -2.622 3.422 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.221 -4.088 3.775 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.128 -2.382 1.944 1.00 0.00 C ATOM 638 CD1 ILE A 39 -0.280 -4.357 3.857 1.00 0.00 C ATOM 0 H ILE A 39 2.372 -2.483 5.713 1.00 0.00 H new ATOM 0 HA ILE A 39 3.570 -3.028 3.224 1.00 0.00 H new ATOM 0 HB ILE A 39 0.822 -1.983 4.030 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.675 -4.733 3.023 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.696 -4.326 4.727 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.081 -2.627 1.763 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.304 -1.335 1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.761 -3.013 1.321 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.449 -5.404 4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.722 -3.723 4.626 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.742 -4.136 2.895 1.00 0.00 H new ATOM 650 N LYS A 40 2.791 0.176 3.722 1.00 0.00 N ATOM 651 CA LYS A 40 3.133 1.472 3.141 1.00 0.00 C ATOM 652 C LYS A 40 4.604 1.714 3.249 1.00 0.00 C ATOM 653 O LYS A 40 5.136 2.366 2.381 1.00 0.00 O ATOM 654 CB LYS A 40 2.415 2.689 3.721 1.00 0.00 C ATOM 655 CG LYS A 40 2.627 2.787 5.230 1.00 0.00 C ATOM 656 CD LYS A 40 2.064 4.125 5.720 1.00 0.00 C ATOM 657 CE LYS A 40 2.342 4.310 7.213 1.00 0.00 C ATOM 658 NZ LYS A 40 1.916 5.681 7.615 1.00 0.00 N ATOM 0 H LYS A 40 2.222 0.193 4.568 1.00 0.00 H new ATOM 0 HA LYS A 40 2.793 1.385 2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.783 3.595 3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.349 2.623 3.504 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.129 1.960 5.736 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.688 2.714 5.468 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.513 4.943 5.157 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.990 4.163 5.537 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.802 3.562 7.793 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.403 4.169 7.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.755 6.252 7.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.396 6.127 6.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.299 5.622 8.450 1.00 0.00 H new ATOM 672 N GLU A 41 5.220 1.240 4.334 1.00 0.00 N ATOM 673 CA GLU A 41 6.636 1.451 4.538 1.00 0.00 C ATOM 674 C GLU A 41 7.417 0.880 3.384 1.00 0.00 C ATOM 675 O GLU A 41 8.266 1.560 2.833 1.00 0.00 O ATOM 676 CB GLU A 41 7.091 0.790 5.831 1.00 0.00 C ATOM 677 CG GLU A 41 8.575 1.079 6.060 1.00 0.00 C ATOM 678 CD GLU A 41 9.023 0.473 7.384 1.00 0.00 C ATOM 679 OE1 GLU A 41 8.161 0.139 8.180 1.00 0.00 O ATOM 680 OE2 GLU A 41 10.222 0.350 7.583 1.00 0.00 O ATOM 0 H GLU A 41 4.756 0.713 5.074 1.00 0.00 H new ATOM 0 HA GLU A 41 6.817 2.524 4.603 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.504 1.165 6.669 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.923 -0.286 5.780 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.165 0.665 5.242 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.748 2.155 6.065 1.00 0.00 H new ATOM 687 N TRP A 42 7.130 -0.358 3.012 1.00 0.00 N ATOM 688 CA TRP A 42 7.856 -0.953 1.905 1.00 0.00 C ATOM 689 C TRP A 42 7.585 -0.186 0.628 1.00 0.00 C ATOM 690 O TRP A 42 8.495 0.045 -0.169 1.00 0.00 O ATOM 691 CB TRP A 42 7.458 -2.418 1.695 1.00 0.00 C ATOM 692 CG TRP A 42 7.897 -3.300 2.838 1.00 0.00 C ATOM 693 CD1 TRP A 42 9.077 -3.217 3.516 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.179 -4.432 3.423 1.00 0.00 C ATOM 695 NE1 TRP A 42 9.120 -4.225 4.463 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.975 -4.999 4.447 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.924 -5.016 3.161 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.543 -6.108 5.184 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.486 -6.130 3.900 1.00 0.00 C ATOM 700 CH2 TRP A 42 6.296 -6.676 4.907 1.00 0.00 C ATOM 0 H TRP A 42 6.423 -0.953 3.445 1.00 0.00 H new ATOM 0 HA TRP A 42 8.917 -0.908 2.151 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.376 -2.486 1.582 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.899 -2.783 0.767 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.851 -2.484 3.342 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.904 -4.379 5.098 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.293 -4.605 2.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 8.169 -6.522 5.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.521 -6.567 3.691 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.956 -7.534 5.468 1.00 0.00 H new ATOM 711 N ILE A 43 6.332 0.210 0.442 1.00 0.00 N ATOM 712 CA ILE A 43 5.957 0.936 -0.760 1.00 0.00 C ATOM 713 C ILE A 43 6.682 2.278 -0.872 1.00 0.00 C ATOM 714 O ILE A 43 7.217 2.619 -1.925 1.00 0.00 O ATOM 715 CB ILE A 43 4.445 1.184 -0.759 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.698 -0.145 -0.931 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.081 2.126 -1.905 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.205 0.066 -0.658 1.00 0.00 C ATOM 0 H ILE A 43 5.570 0.043 1.099 1.00 0.00 H new ATOM 0 HA ILE A 43 6.246 0.324 -1.615 1.00 0.00 H new ATOM 0 HB ILE A 43 4.157 1.636 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.843 -0.527 -1.941 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.101 -0.892 -0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.005 2.302 -1.904 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.604 3.074 -1.777 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.374 1.675 -2.853 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.676 -0.879 -0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.069 0.429 0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.807 0.799 -1.360 1.00 0.00 H new ATOM 730 N GLU A 44 6.718 3.039 0.205 1.00 0.00 N ATOM 731 CA GLU A 44 7.367 4.326 0.159 1.00 0.00 C ATOM 732 C GLU A 44 8.879 4.163 -0.003 1.00 0.00 C ATOM 733 O GLU A 44 9.480 4.950 -0.727 1.00 0.00 O ATOM 734 CB GLU A 44 6.941 5.197 1.368 1.00 0.00 C ATOM 735 CG GLU A 44 7.510 4.656 2.702 1.00 0.00 C ATOM 736 CD GLU A 44 8.342 5.721 3.417 1.00 0.00 C ATOM 737 OE1 GLU A 44 7.748 6.626 3.978 1.00 0.00 O ATOM 738 OE2 GLU A 44 9.555 5.611 3.391 1.00 0.00 O ATOM 0 H GLU A 44 6.311 2.790 1.107 1.00 0.00 H new ATOM 0 HA GLU A 44 7.037 4.873 -0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.284 6.220 1.216 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.853 5.231 1.425 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.692 4.336 3.347 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.126 3.778 2.509 1.00 0.00 H new ATOM 745 N ASN A 45 9.490 3.129 0.615 1.00 0.00 N ATOM 746 CA ASN A 45 10.917 2.911 0.441 1.00 0.00 C ATOM 747 C ASN A 45 11.237 2.618 -1.029 1.00 0.00 C ATOM 748 O ASN A 45 12.211 3.138 -1.571 1.00 0.00 O ATOM 749 CB ASN A 45 11.374 1.725 1.305 1.00 0.00 C ATOM 750 CG ASN A 45 11.503 2.173 2.759 1.00 0.00 C ATOM 751 OD1 ASN A 45 11.614 3.369 3.021 1.00 0.00 O ATOM 752 ND2 ASN A 45 11.507 1.294 3.727 1.00 0.00 N ATOM 0 H ASN A 45 9.021 2.456 1.221 1.00 0.00 H new ATOM 0 HA ASN A 45 11.445 3.814 0.749 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.657 0.908 1.228 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.330 1.346 0.944 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.602 1.602 4.695 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.415 0.301 3.514 1.00 0.00 H new