USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 310 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 54:sc= 1.04 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 38:sc= 0.938 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 48:sc= 0.245 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 138:sc= -0.0844 (180deg=-0.653) USER MOD Single : A 21 CYS SG : rot 180:sc= -1.14 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.51 K(o=-1.5,f=-4.6!) USER MOD Single : A 33 ASN : amide:sc= -3.22! C(o=-3.2!,f=-4.3!) USER MOD Single : A 39 LYS NZ :NH3+ 165:sc= -0.0249 (180deg=-0.197) USER MOD Single : A 41 SER OG : rot -103:sc= 0.257 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -72:sc= 0.076 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.726 19.923 -27.105 1.00 0.00 N ATOM 2 CA GLY A 1 -18.356 19.924 -26.626 1.00 0.00 C ATOM 3 C GLY A 1 -18.033 18.702 -25.790 1.00 0.00 C ATOM 4 O GLY A 1 -18.292 18.679 -24.587 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.897 20.779 -27.671 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.887 19.081 -27.693 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.377 19.909 -26.294 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.677 19.968 -27.477 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.182 20.822 -26.033 1.00 0.00 H new ATOM 8 N SER A 2 -17.468 17.682 -26.428 1.00 0.00 N ATOM 9 CA SER A 2 -17.115 16.448 -25.736 1.00 0.00 C ATOM 10 C SER A 2 -15.702 16.531 -25.164 1.00 0.00 C ATOM 11 O SER A 2 -14.756 15.994 -25.739 1.00 0.00 O ATOM 12 CB SER A 2 -17.223 15.256 -26.688 1.00 0.00 C ATOM 13 OG SER A 2 -16.284 15.360 -27.744 1.00 0.00 O ATOM 0 H SER A 2 -17.245 17.686 -27.423 1.00 0.00 H new ATOM 0 HA SER A 2 -17.814 16.310 -24.912 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.055 14.330 -26.137 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.232 15.204 -27.098 1.00 0.00 H new ATOM 0 HG SER A 2 -15.386 15.484 -27.372 1.00 0.00 H new ATOM 19 N SER A 3 -15.569 17.209 -24.029 1.00 0.00 N ATOM 20 CA SER A 3 -14.273 17.366 -23.380 1.00 0.00 C ATOM 21 C SER A 3 -14.206 16.548 -22.094 1.00 0.00 C ATOM 22 O SER A 3 -15.223 16.068 -21.596 1.00 0.00 O ATOM 23 CB SER A 3 -14.008 18.841 -23.073 1.00 0.00 C ATOM 24 OG SER A 3 -12.618 19.116 -23.050 1.00 0.00 O ATOM 0 H SER A 3 -16.343 17.658 -23.540 1.00 0.00 H new ATOM 0 HA SER A 3 -13.506 17.000 -24.063 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.493 19.465 -23.824 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.449 19.100 -22.111 1.00 0.00 H new ATOM 0 HG SER A 3 -12.476 20.065 -22.853 1.00 0.00 H new ATOM 30 N GLY A 4 -12.997 16.392 -21.561 1.00 0.00 N ATOM 31 CA GLY A 4 -12.818 15.631 -20.339 1.00 0.00 C ATOM 32 C GLY A 4 -12.524 16.516 -19.143 1.00 0.00 C ATOM 33 O GLY A 4 -13.316 17.395 -18.803 1.00 0.00 O ATOM 0 H GLY A 4 -12.139 16.779 -21.954 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.717 15.047 -20.143 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.001 14.922 -20.472 1.00 0.00 H new ATOM 37 N SER A 5 -11.383 16.283 -18.503 1.00 0.00 N ATOM 38 CA SER A 5 -10.989 17.062 -17.335 1.00 0.00 C ATOM 39 C SER A 5 -10.513 18.452 -17.745 1.00 0.00 C ATOM 40 O SER A 5 -9.383 18.624 -18.202 1.00 0.00 O ATOM 41 CB SER A 5 -9.883 16.339 -16.563 1.00 0.00 C ATOM 42 OG SER A 5 -8.730 16.165 -17.368 1.00 0.00 O ATOM 0 H SER A 5 -10.715 15.561 -18.773 1.00 0.00 H new ATOM 0 HA SER A 5 -11.861 17.171 -16.690 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.625 16.910 -15.671 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.245 15.368 -16.226 1.00 0.00 H new ATOM 0 HG SER A 5 -8.599 16.958 -17.928 1.00 0.00 H new ATOM 48 N SER A 6 -11.384 19.442 -17.577 1.00 0.00 N ATOM 49 CA SER A 6 -11.055 20.818 -17.933 1.00 0.00 C ATOM 50 C SER A 6 -10.287 21.502 -16.806 1.00 0.00 C ATOM 51 O SER A 6 -9.436 22.356 -17.049 1.00 0.00 O ATOM 52 CB SER A 6 -12.330 21.604 -18.247 1.00 0.00 C ATOM 53 OG SER A 6 -13.172 21.685 -17.110 1.00 0.00 O ATOM 0 H SER A 6 -12.322 19.317 -17.197 1.00 0.00 H new ATOM 0 HA SER A 6 -10.422 20.797 -18.820 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.069 22.608 -18.582 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.865 21.123 -19.066 1.00 0.00 H new ATOM 0 HG SER A 6 -13.979 22.193 -17.336 1.00 0.00 H new ATOM 59 N GLY A 7 -10.595 21.118 -15.570 1.00 0.00 N ATOM 60 CA GLY A 7 -9.926 21.704 -14.424 1.00 0.00 C ATOM 61 C GLY A 7 -8.851 20.799 -13.856 1.00 0.00 C ATOM 62 O GLY A 7 -7.972 20.336 -14.582 1.00 0.00 O ATOM 0 H GLY A 7 -11.295 20.412 -15.343 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.480 22.655 -14.715 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.661 21.920 -13.649 1.00 0.00 H new ATOM 66 N MET A 8 -8.919 20.547 -12.552 1.00 0.00 N ATOM 67 CA MET A 8 -7.943 19.692 -11.888 1.00 0.00 C ATOM 68 C MET A 8 -8.086 18.244 -12.347 1.00 0.00 C ATOM 69 O MET A 8 -9.133 17.845 -12.856 1.00 0.00 O ATOM 70 CB MET A 8 -8.109 19.776 -10.369 1.00 0.00 C ATOM 71 CG MET A 8 -7.316 20.907 -9.733 1.00 0.00 C ATOM 72 SD MET A 8 -5.539 20.733 -9.979 1.00 0.00 S ATOM 73 CE MET A 8 -4.924 22.082 -8.974 1.00 0.00 C ATOM 0 H MET A 8 -9.639 20.923 -11.936 1.00 0.00 H new ATOM 0 HA MET A 8 -6.947 20.043 -12.158 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.165 19.907 -10.134 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.798 18.830 -9.925 1.00 0.00 H new ATOM 0 HG2 MET A 8 -7.646 21.857 -10.153 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.530 20.939 -8.665 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.835 22.106 -9.024 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.325 23.025 -9.346 1.00 0.00 H new ATOM 0 HE3 MET A 8 -5.237 21.937 -7.940 1.00 0.00 H new ATOM 83 N GLY A 9 -7.027 17.462 -12.163 1.00 0.00 N ATOM 84 CA GLY A 9 -7.056 16.068 -12.565 1.00 0.00 C ATOM 85 C GLY A 9 -7.905 15.216 -11.642 1.00 0.00 C ATOM 86 O GLY A 9 -9.054 15.554 -11.359 1.00 0.00 O ATOM 0 H GLY A 9 -6.150 17.769 -11.743 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.443 15.994 -13.581 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.039 15.677 -12.582 1.00 0.00 H new ATOM 90 N GLU A 10 -7.339 14.109 -11.173 1.00 0.00 N ATOM 91 CA GLU A 10 -8.054 13.206 -10.279 1.00 0.00 C ATOM 92 C GLU A 10 -7.138 12.089 -9.786 1.00 0.00 C ATOM 93 O GLU A 10 -6.512 11.387 -10.581 1.00 0.00 O ATOM 94 CB GLU A 10 -9.270 12.606 -10.989 1.00 0.00 C ATOM 95 CG GLU A 10 -8.909 11.685 -12.141 1.00 0.00 C ATOM 96 CD GLU A 10 -8.130 12.393 -13.233 1.00 0.00 C ATOM 97 OE1 GLU A 10 -8.767 12.946 -14.153 1.00 0.00 O ATOM 98 OE2 GLU A 10 -6.883 12.393 -13.166 1.00 0.00 O ATOM 0 H GLU A 10 -6.388 13.816 -11.397 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.392 13.782 -9.418 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.866 12.051 -10.264 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.897 13.415 -11.364 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.319 10.850 -11.762 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.821 11.265 -12.565 1.00 0.00 H new ATOM 105 N LYS A 11 -7.062 11.932 -8.469 1.00 0.00 N ATOM 106 CA LYS A 11 -6.224 10.901 -7.868 1.00 0.00 C ATOM 107 C LYS A 11 -7.058 9.692 -7.458 1.00 0.00 C ATOM 108 O LYS A 11 -7.495 9.586 -6.311 1.00 0.00 O ATOM 109 CB LYS A 11 -5.486 11.462 -6.650 1.00 0.00 C ATOM 110 CG LYS A 11 -6.411 11.969 -5.558 1.00 0.00 C ATOM 111 CD LYS A 11 -5.757 13.070 -4.740 1.00 0.00 C ATOM 112 CE LYS A 11 -5.716 14.384 -5.505 1.00 0.00 C ATOM 113 NZ LYS A 11 -6.968 15.170 -5.324 1.00 0.00 N ATOM 0 H LYS A 11 -7.571 12.506 -7.797 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.495 10.581 -8.612 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.842 10.686 -6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.838 12.277 -6.972 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.332 12.344 -6.005 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.688 11.143 -4.903 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.306 13.207 -3.808 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.743 12.772 -4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.864 14.975 -5.167 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.564 14.182 -6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.901 16.058 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.778 14.617 -5.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.100 15.384 -4.315 1.00 0.00 H new ATOM 127 N THR A 12 -7.274 8.780 -8.401 1.00 0.00 N ATOM 128 CA THR A 12 -8.055 7.578 -8.137 1.00 0.00 C ATOM 129 C THR A 12 -7.358 6.338 -8.684 1.00 0.00 C ATOM 130 O THR A 12 -7.440 6.044 -9.877 1.00 0.00 O ATOM 131 CB THR A 12 -9.463 7.676 -8.755 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.373 8.134 -10.109 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.342 8.623 -7.952 1.00 0.00 C ATOM 0 H THR A 12 -6.919 8.851 -9.355 1.00 0.00 H new ATOM 0 HA THR A 12 -8.146 7.492 -7.054 1.00 0.00 H new ATOM 0 HB THR A 12 -9.913 6.684 -8.736 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.686 7.620 -10.583 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.331 8.676 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.433 8.256 -6.930 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.893 9.616 -7.943 1.00 0.00 H new ATOM 141 N TRP A 13 -6.672 5.615 -7.806 1.00 0.00 N ATOM 142 CA TRP A 13 -5.960 4.405 -8.202 1.00 0.00 C ATOM 143 C TRP A 13 -6.689 3.159 -7.711 1.00 0.00 C ATOM 144 O TRP A 13 -6.293 2.547 -6.719 1.00 0.00 O ATOM 145 CB TRP A 13 -4.533 4.426 -7.653 1.00 0.00 C ATOM 146 CG TRP A 13 -3.843 5.743 -7.842 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.394 6.581 -6.861 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.526 6.374 -9.087 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.817 7.694 -7.421 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.884 7.591 -8.786 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.719 6.028 -10.427 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.438 8.462 -9.776 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.276 6.894 -11.409 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.640 8.098 -11.080 1.00 0.00 C ATOM 0 H TRP A 13 -6.594 5.845 -6.815 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.922 4.375 -9.291 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.557 4.186 -6.590 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.951 3.645 -8.143 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.480 6.395 -5.801 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.405 8.471 -6.905 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.206 5.101 -10.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.950 9.392 -9.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.423 6.638 -12.448 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.302 8.752 -11.871 1.00 0.00 H new ATOM 165 N LYS A 14 -7.756 2.789 -8.411 1.00 0.00 N ATOM 166 CA LYS A 14 -8.541 1.615 -8.047 1.00 0.00 C ATOM 167 C LYS A 14 -7.889 0.341 -8.574 1.00 0.00 C ATOM 168 O LYS A 14 -7.127 0.375 -9.541 1.00 0.00 O ATOM 169 CB LYS A 14 -9.964 1.737 -8.596 1.00 0.00 C ATOM 170 CG LYS A 14 -10.683 2.996 -8.146 1.00 0.00 C ATOM 171 CD LYS A 14 -12.107 3.044 -8.674 1.00 0.00 C ATOM 172 CE LYS A 14 -12.160 3.606 -10.086 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.536 4.033 -10.463 1.00 0.00 N ATOM 0 H LYS A 14 -8.097 3.285 -9.234 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.582 1.559 -6.959 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.927 1.719 -9.685 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.541 0.867 -8.283 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.696 3.039 -7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.136 3.872 -8.493 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.534 2.041 -8.664 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.720 3.658 -8.014 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.482 4.456 -10.164 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.808 2.852 -10.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.529 4.410 -11.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.179 3.217 -10.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.863 4.771 -9.807 1.00 0.00 H new ATOM 187 N CYS A 15 -8.193 -0.783 -7.934 1.00 0.00 N ATOM 188 CA CYS A 15 -7.638 -2.069 -8.339 1.00 0.00 C ATOM 189 C CYS A 15 -8.323 -2.584 -9.602 1.00 0.00 C ATOM 190 O CYS A 15 -9.200 -1.923 -10.158 1.00 0.00 O ATOM 191 CB CYS A 15 -7.790 -3.091 -7.210 1.00 0.00 C ATOM 192 SG CYS A 15 -6.484 -4.362 -7.178 1.00 0.00 S ATOM 0 H CYS A 15 -8.821 -0.829 -7.132 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.579 -1.928 -8.553 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.794 -2.565 -6.256 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.758 -3.582 -7.307 1.00 0.00 H new ATOM 197 N ARG A 16 -7.916 -3.768 -10.048 1.00 0.00 N ATOM 198 CA ARG A 16 -8.489 -4.371 -11.245 1.00 0.00 C ATOM 199 C ARG A 16 -9.625 -5.324 -10.883 1.00 0.00 C ATOM 200 O ARG A 16 -10.773 -5.111 -11.271 1.00 0.00 O ATOM 201 CB ARG A 16 -7.411 -5.121 -12.030 1.00 0.00 C ATOM 202 CG ARG A 16 -7.664 -5.158 -13.528 1.00 0.00 C ATOM 203 CD ARG A 16 -7.455 -3.792 -14.162 1.00 0.00 C ATOM 204 NE ARG A 16 -8.141 -3.674 -15.446 1.00 0.00 N ATOM 205 CZ ARG A 16 -8.238 -2.537 -16.126 1.00 0.00 C ATOM 206 NH1 ARG A 16 -7.695 -1.426 -15.647 1.00 0.00 N ATOM 207 NH2 ARG A 16 -8.878 -2.509 -17.288 1.00 0.00 N ATOM 0 H ARG A 16 -7.192 -4.328 -9.598 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.892 -3.572 -11.867 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.445 -4.651 -11.845 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.345 -6.143 -11.656 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.995 -5.882 -13.993 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.683 -5.496 -13.718 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.818 -3.019 -13.485 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.388 -3.617 -14.303 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.569 -4.511 -15.842 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.201 -1.443 -14.755 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.771 -0.554 -16.171 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.296 -3.361 -17.660 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.952 -1.635 -17.809 1.00 0.00 H new ATOM 221 N GLU A 17 -9.295 -6.375 -10.138 1.00 0.00 N ATOM 222 CA GLU A 17 -10.288 -7.360 -9.726 1.00 0.00 C ATOM 223 C GLU A 17 -11.192 -6.797 -8.633 1.00 0.00 C ATOM 224 O GLU A 17 -12.377 -6.551 -8.858 1.00 0.00 O ATOM 225 CB GLU A 17 -9.600 -8.633 -9.229 1.00 0.00 C ATOM 226 CG GLU A 17 -8.681 -9.270 -10.258 1.00 0.00 C ATOM 227 CD GLU A 17 -9.387 -9.563 -11.568 1.00 0.00 C ATOM 228 OE1 GLU A 17 -10.374 -10.329 -11.550 1.00 0.00 O ATOM 229 OE2 GLU A 17 -8.953 -9.028 -12.609 1.00 0.00 O ATOM 0 H GLU A 17 -8.349 -6.566 -9.808 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.903 -7.603 -10.593 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.023 -8.398 -8.335 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.361 -9.357 -8.937 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.836 -8.607 -10.445 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.275 -10.197 -9.853 1.00 0.00 H new ATOM 236 N CYS A 18 -10.623 -6.596 -7.449 1.00 0.00 N ATOM 237 CA CYS A 18 -11.376 -6.063 -6.320 1.00 0.00 C ATOM 238 C CYS A 18 -11.765 -4.608 -6.563 1.00 0.00 C ATOM 239 O CYS A 18 -12.680 -4.085 -5.927 1.00 0.00 O ATOM 240 CB CYS A 18 -10.554 -6.174 -5.034 1.00 0.00 C ATOM 241 SG CYS A 18 -9.300 -4.867 -4.838 1.00 0.00 S ATOM 0 H CYS A 18 -9.643 -6.794 -7.247 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.287 -6.651 -6.214 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.230 -6.145 -4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.058 -7.144 -5.015 1.00 0.00 H new ATOM 246 N ASP A 19 -11.065 -3.961 -7.488 1.00 0.00 N ATOM 247 CA ASP A 19 -11.338 -2.567 -7.817 1.00 0.00 C ATOM 248 C ASP A 19 -11.428 -1.718 -6.553 1.00 0.00 C ATOM 249 O ASP A 19 -12.379 -0.958 -6.371 1.00 0.00 O ATOM 250 CB ASP A 19 -12.637 -2.454 -8.616 1.00 0.00 C ATOM 251 CG ASP A 19 -13.858 -2.805 -7.789 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.230 -3.996 -7.755 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.441 -1.887 -7.174 1.00 0.00 O ATOM 0 H ASP A 19 -10.304 -4.380 -8.023 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.513 -2.195 -8.425 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -12.739 -1.437 -8.996 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.586 -3.114 -9.482 1.00 0.00 H new ATOM 258 N MET A 20 -10.433 -1.853 -5.683 1.00 0.00 N ATOM 259 CA MET A 20 -10.400 -1.098 -4.436 1.00 0.00 C ATOM 260 C MET A 20 -9.675 0.231 -4.624 1.00 0.00 C ATOM 261 O MET A 20 -8.559 0.271 -5.144 1.00 0.00 O ATOM 262 CB MET A 20 -9.717 -1.915 -3.338 1.00 0.00 C ATOM 263 CG MET A 20 -10.658 -2.863 -2.611 1.00 0.00 C ATOM 264 SD MET A 20 -9.795 -3.954 -1.464 1.00 0.00 S ATOM 265 CE MET A 20 -9.088 -2.762 -0.330 1.00 0.00 C ATOM 0 H MET A 20 -9.639 -2.478 -5.818 1.00 0.00 H new ATOM 0 HA MET A 20 -11.428 -0.891 -4.138 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.903 -2.491 -3.778 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.270 -1.234 -2.614 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.401 -2.283 -2.065 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.198 -3.465 -3.342 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.195 -3.125 0.692 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.031 -2.626 -0.558 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.607 -1.809 -0.433 1.00 0.00 H new ATOM 275 N CYS A 21 -10.314 1.314 -4.197 1.00 0.00 N ATOM 276 CA CYS A 21 -9.729 2.645 -4.320 1.00 0.00 C ATOM 277 C CYS A 21 -8.539 2.804 -3.380 1.00 0.00 C ATOM 278 O CYS A 21 -8.608 2.439 -2.206 1.00 0.00 O ATOM 279 CB CYS A 21 -10.779 3.716 -4.018 1.00 0.00 C ATOM 280 SG CYS A 21 -12.274 3.588 -5.027 1.00 0.00 S ATOM 0 H CYS A 21 -11.237 1.297 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.379 2.768 -5.345 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.057 3.651 -2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.334 4.699 -4.170 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.102 4.534 -4.697 1.00 0.00 H new ATOM 286 N PHE A 22 -7.446 3.350 -3.904 1.00 0.00 N ATOM 287 CA PHE A 22 -6.239 3.555 -3.112 1.00 0.00 C ATOM 288 C PHE A 22 -5.683 4.960 -3.323 1.00 0.00 C ATOM 289 O PHE A 22 -4.969 5.218 -4.292 1.00 0.00 O ATOM 290 CB PHE A 22 -5.179 2.514 -3.481 1.00 0.00 C ATOM 291 CG PHE A 22 -5.600 1.102 -3.191 1.00 0.00 C ATOM 292 CD1 PHE A 22 -5.480 0.577 -1.914 1.00 0.00 C ATOM 293 CD2 PHE A 22 -6.117 0.299 -4.195 1.00 0.00 C ATOM 294 CE1 PHE A 22 -5.866 -0.722 -1.645 1.00 0.00 C ATOM 295 CE2 PHE A 22 -6.505 -1.001 -3.932 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.380 -1.512 -2.655 1.00 0.00 C ATOM 0 H PHE A 22 -7.372 3.658 -4.873 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.500 3.441 -2.060 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.946 2.605 -4.542 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.262 2.731 -2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.080 1.190 -1.120 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.218 0.694 -5.195 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.766 -1.120 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.905 -1.617 -4.724 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.684 -2.527 -2.446 1.00 0.00 H new ATOM 306 N SER A 23 -6.016 5.865 -2.409 1.00 0.00 N ATOM 307 CA SER A 23 -5.554 7.246 -2.496 1.00 0.00 C ATOM 308 C SER A 23 -4.152 7.313 -3.093 1.00 0.00 C ATOM 309 O SER A 23 -3.857 8.181 -3.914 1.00 0.00 O ATOM 310 CB SER A 23 -5.562 7.897 -1.111 1.00 0.00 C ATOM 311 OG SER A 23 -4.880 7.092 -0.165 1.00 0.00 O ATOM 0 H SER A 23 -6.604 5.667 -1.599 1.00 0.00 H new ATOM 0 HA SER A 23 -6.235 7.790 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.091 8.879 -1.164 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.590 8.054 -0.785 1.00 0.00 H new ATOM 0 HG SER A 23 -4.898 7.531 0.711 1.00 0.00 H new ATOM 317 N GLN A 24 -3.292 6.390 -2.674 1.00 0.00 N ATOM 318 CA GLN A 24 -1.921 6.344 -3.167 1.00 0.00 C ATOM 319 C GLN A 24 -1.769 5.289 -4.259 1.00 0.00 C ATOM 320 O GLN A 24 -2.107 4.123 -4.059 1.00 0.00 O ATOM 321 CB GLN A 24 -0.953 6.050 -2.019 1.00 0.00 C ATOM 322 CG GLN A 24 -0.911 7.144 -0.965 1.00 0.00 C ATOM 323 CD GLN A 24 -0.093 8.344 -1.401 1.00 0.00 C ATOM 324 OE1 GLN A 24 -0.585 9.218 -2.114 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.163 8.391 -0.974 1.00 0.00 N ATOM 0 H GLN A 24 -3.521 5.664 -1.995 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.683 7.318 -3.593 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.239 5.111 -1.545 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.049 5.910 -2.426 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.928 7.465 -0.739 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.493 6.739 -0.043 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.529 7.644 -0.384 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.762 9.174 -1.236 1.00 0.00 H new ATOM 334 N ALA A 25 -1.259 5.708 -5.412 1.00 0.00 N ATOM 335 CA ALA A 25 -1.062 4.799 -6.534 1.00 0.00 C ATOM 336 C ALA A 25 -0.064 3.701 -6.182 1.00 0.00 C ATOM 337 O ALA A 25 -0.278 2.530 -6.498 1.00 0.00 O ATOM 338 CB ALA A 25 -0.592 5.568 -7.760 1.00 0.00 C ATOM 0 H ALA A 25 -0.975 6.671 -5.594 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.018 4.327 -6.759 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.449 4.877 -8.590 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.341 6.312 -8.032 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.351 6.067 -7.537 1.00 0.00 H new ATOM 344 N SER A 26 1.027 4.086 -5.527 1.00 0.00 N ATOM 345 CA SER A 26 2.060 3.135 -5.136 1.00 0.00 C ATOM 346 C SER A 26 1.476 2.024 -4.268 1.00 0.00 C ATOM 347 O SER A 26 1.593 0.842 -4.591 1.00 0.00 O ATOM 348 CB SER A 26 3.183 3.850 -4.383 1.00 0.00 C ATOM 349 OG SER A 26 3.997 4.597 -5.269 1.00 0.00 O ATOM 0 H SER A 26 1.218 5.051 -5.256 1.00 0.00 H new ATOM 0 HA SER A 26 2.468 2.687 -6.042 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.756 4.513 -3.631 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.793 3.118 -3.853 1.00 0.00 H new ATOM 0 HG SER A 26 4.706 5.046 -4.762 1.00 0.00 H new ATOM 355 N SER A 27 0.846 2.415 -3.164 1.00 0.00 N ATOM 356 CA SER A 27 0.246 1.454 -2.246 1.00 0.00 C ATOM 357 C SER A 27 -0.501 0.365 -3.011 1.00 0.00 C ATOM 358 O SER A 27 -0.395 -0.820 -2.691 1.00 0.00 O ATOM 359 CB SER A 27 -0.709 2.163 -1.284 1.00 0.00 C ATOM 360 OG SER A 27 0.004 2.819 -0.250 1.00 0.00 O ATOM 0 H SER A 27 0.738 3.390 -2.884 1.00 0.00 H new ATOM 0 HA SER A 27 1.047 0.987 -1.673 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.311 2.888 -1.832 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.399 1.438 -0.851 1.00 0.00 H new ATOM 0 HG SER A 27 -0.628 3.266 0.351 1.00 0.00 H new ATOM 366 N LEU A 28 -1.257 0.775 -4.024 1.00 0.00 N ATOM 367 CA LEU A 28 -2.022 -0.164 -4.836 1.00 0.00 C ATOM 368 C LEU A 28 -1.096 -1.112 -5.591 1.00 0.00 C ATOM 369 O LEU A 28 -1.314 -2.324 -5.612 1.00 0.00 O ATOM 370 CB LEU A 28 -2.912 0.593 -5.824 1.00 0.00 C ATOM 371 CG LEU A 28 -3.510 -0.237 -6.961 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.667 -1.083 -6.453 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.965 0.666 -8.098 1.00 0.00 C ATOM 0 H LEU A 28 -1.356 1.751 -4.302 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.650 -0.755 -4.169 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.729 1.052 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.328 1.403 -6.261 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.738 -0.906 -7.342 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.080 -1.667 -7.276 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.311 -1.756 -5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.441 -0.433 -6.045 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.388 0.059 -8.898 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.721 1.360 -7.731 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.112 1.227 -8.480 1.00 0.00 H new ATOM 385 N ARG A 29 -0.061 -0.552 -6.209 1.00 0.00 N ATOM 386 CA ARG A 29 0.899 -1.348 -6.965 1.00 0.00 C ATOM 387 C ARG A 29 1.307 -2.594 -6.184 1.00 0.00 C ATOM 388 O ARG A 29 1.377 -3.692 -6.738 1.00 0.00 O ATOM 389 CB ARG A 29 2.137 -0.513 -7.296 1.00 0.00 C ATOM 390 CG ARG A 29 1.862 0.627 -8.263 1.00 0.00 C ATOM 391 CD ARG A 29 1.680 0.119 -9.685 1.00 0.00 C ATOM 392 NE ARG A 29 2.860 -0.594 -10.167 1.00 0.00 N ATOM 393 CZ ARG A 29 2.887 -1.293 -11.295 1.00 0.00 C ATOM 394 NH1 ARG A 29 1.803 -1.373 -12.055 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.999 -1.915 -11.666 1.00 0.00 N ATOM 0 H ARG A 29 0.134 0.449 -6.201 1.00 0.00 H new ATOM 0 HA ARG A 29 0.422 -1.662 -7.893 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.546 -0.104 -6.372 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.900 -1.164 -7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.966 1.163 -7.950 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.687 1.339 -8.232 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.815 -0.543 -9.725 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.469 0.960 -10.346 1.00 0.00 H new ATOM 0 HE ARG A 29 3.711 -0.552 -9.606 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.946 -0.897 -11.773 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.826 -1.911 -12.921 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.835 -1.856 -11.084 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.018 -2.452 -12.533 1.00 0.00 H new ATOM 409 N LEU A 30 1.575 -2.416 -4.895 1.00 0.00 N ATOM 410 CA LEU A 30 1.977 -3.526 -4.037 1.00 0.00 C ATOM 411 C LEU A 30 0.774 -4.385 -3.660 1.00 0.00 C ATOM 412 O LEU A 30 0.858 -5.613 -3.639 1.00 0.00 O ATOM 413 CB LEU A 30 2.658 -2.998 -2.773 1.00 0.00 C ATOM 414 CG LEU A 30 4.104 -2.528 -2.937 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.990 -3.676 -3.396 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.180 -1.368 -3.918 1.00 0.00 C ATOM 0 H LEU A 30 1.521 -1.514 -4.421 1.00 0.00 H new ATOM 0 HA LEU A 30 2.683 -4.145 -4.591 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.068 -2.167 -2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.636 -3.783 -2.017 1.00 0.00 H new ATOM 0 HG LEU A 30 4.465 -2.182 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.015 -3.322 -3.507 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.960 -4.476 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.630 -4.053 -4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.216 -1.047 -4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.800 -1.687 -4.888 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.578 -0.538 -3.547 1.00 0.00 H new ATOM 428 N HIS A 31 -0.344 -3.731 -3.364 1.00 0.00 N ATOM 429 CA HIS A 31 -1.565 -4.435 -2.989 1.00 0.00 C ATOM 430 C HIS A 31 -1.934 -5.480 -4.039 1.00 0.00 C ATOM 431 O HIS A 31 -2.211 -6.632 -3.709 1.00 0.00 O ATOM 432 CB HIS A 31 -2.717 -3.445 -2.813 1.00 0.00 C ATOM 433 CG HIS A 31 -4.069 -4.058 -3.007 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.862 -4.480 -1.961 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.770 -4.318 -4.136 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.990 -4.975 -2.437 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.960 -4.887 -3.755 1.00 0.00 N ATOM 0 H HIS A 31 -0.430 -2.715 -3.376 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.385 -4.944 -2.042 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.664 -3.012 -1.814 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.593 -2.627 -3.522 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.616 -4.419 -0.973 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.452 -4.115 -5.148 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.799 -5.382 -1.849 1.00 0.00 H new ATOM 445 N GLN A 32 -1.934 -5.067 -5.303 1.00 0.00 N ATOM 446 CA GLN A 32 -2.270 -5.967 -6.399 1.00 0.00 C ATOM 447 C GLN A 32 -1.715 -7.365 -6.145 1.00 0.00 C ATOM 448 O GLN A 32 -2.263 -8.357 -6.624 1.00 0.00 O ATOM 449 CB GLN A 32 -1.724 -5.422 -7.720 1.00 0.00 C ATOM 450 CG GLN A 32 -2.439 -4.170 -8.203 1.00 0.00 C ATOM 451 CD GLN A 32 -1.544 -3.270 -9.032 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.319 -3.396 -9.004 1.00 0.00 O ATOM 453 NE2 GLN A 32 -2.152 -2.356 -9.779 1.00 0.00 N ATOM 0 H GLN A 32 -1.705 -4.116 -5.592 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.356 -6.032 -6.462 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.663 -5.202 -7.602 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.806 -6.195 -8.484 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.307 -4.458 -8.796 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.811 -3.614 -7.343 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.170 -2.286 -9.772 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.601 -1.724 -10.360 1.00 0.00 H new ATOM 462 N ASN A 33 -0.624 -7.435 -5.389 1.00 0.00 N ATOM 463 CA ASN A 33 0.005 -8.712 -5.072 1.00 0.00 C ATOM 464 C ASN A 33 -1.010 -9.688 -4.485 1.00 0.00 C ATOM 465 O ASN A 33 -1.094 -10.842 -4.907 1.00 0.00 O ATOM 466 CB ASN A 33 1.158 -8.506 -4.088 1.00 0.00 C ATOM 467 CG ASN A 33 2.207 -7.548 -4.619 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.176 -7.161 -5.788 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.143 -7.160 -3.760 1.00 0.00 N ATOM 0 H ASN A 33 -0.157 -6.623 -4.985 1.00 0.00 H new ATOM 0 HA ASN A 33 0.396 -9.135 -5.997 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.764 -8.124 -3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.624 -9.467 -3.872 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.875 -6.516 -4.060 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.130 -7.506 -2.801 1.00 0.00 H new ATOM 476 N VAL A 34 -1.781 -9.218 -3.510 1.00 0.00 N ATOM 477 CA VAL A 34 -2.792 -10.047 -2.866 1.00 0.00 C ATOM 478 C VAL A 34 -3.515 -10.921 -3.884 1.00 0.00 C ATOM 479 O VAL A 34 -4.005 -12.002 -3.555 1.00 0.00 O ATOM 480 CB VAL A 34 -3.827 -9.189 -2.115 1.00 0.00 C ATOM 481 CG1 VAL A 34 -3.133 -8.230 -1.160 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.706 -8.433 -3.099 1.00 0.00 C ATOM 0 H VAL A 34 -1.724 -8.266 -3.148 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.271 -10.683 -2.150 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.465 -9.850 -1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.880 -7.632 -0.638 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.551 -8.797 -0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.470 -7.572 -1.723 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.432 -7.832 -2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.086 -7.781 -3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.231 -9.143 -3.738 1.00 0.00 H new ATOM 492 N HIS A 35 -3.579 -10.447 -5.124 1.00 0.00 N ATOM 493 CA HIS A 35 -4.242 -11.186 -6.193 1.00 0.00 C ATOM 494 C HIS A 35 -3.268 -12.137 -6.881 1.00 0.00 C ATOM 495 O HIS A 35 -3.362 -12.374 -8.085 1.00 0.00 O ATOM 496 CB HIS A 35 -4.838 -10.219 -7.217 1.00 0.00 C ATOM 497 CG HIS A 35 -5.844 -9.275 -6.634 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.095 -9.674 -6.214 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.778 -7.943 -6.402 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.756 -8.629 -5.749 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.978 -7.566 -5.852 1.00 0.00 N ATOM 0 H HIS A 35 -3.180 -9.554 -5.414 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.045 -11.775 -5.750 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.032 -9.643 -7.672 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.310 -10.793 -8.015 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.454 -10.628 -6.256 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.938 -7.297 -6.611 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.760 -8.641 -5.352 1.00 0.00 H new ATOM 509 N VAL A 36 -2.333 -12.680 -6.108 1.00 0.00 N ATOM 510 CA VAL A 36 -1.341 -13.606 -6.643 1.00 0.00 C ATOM 511 C VAL A 36 -1.171 -14.816 -5.731 1.00 0.00 C ATOM 512 O VAL A 36 -0.213 -14.898 -4.963 1.00 0.00 O ATOM 513 CB VAL A 36 0.025 -12.920 -6.828 1.00 0.00 C ATOM 514 CG1 VAL A 36 1.056 -13.913 -7.342 1.00 0.00 C ATOM 515 CG2 VAL A 36 -0.099 -11.732 -7.771 1.00 0.00 C ATOM 0 H VAL A 36 -2.241 -12.495 -5.109 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.708 -13.936 -7.615 1.00 0.00 H new ATOM 0 HB VAL A 36 0.362 -12.552 -5.859 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.015 -13.410 -7.467 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.164 -14.728 -6.627 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.729 -14.313 -8.302 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.876 -11.259 -7.890 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.458 -12.074 -8.742 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.804 -11.011 -7.357 1.00 0.00 H new ATOM 525 N GLY A 37 -2.108 -15.755 -5.821 1.00 0.00 N ATOM 526 CA GLY A 37 -2.044 -16.949 -4.999 1.00 0.00 C ATOM 527 C GLY A 37 -3.392 -17.626 -4.853 1.00 0.00 C ATOM 528 O GLY A 37 -3.867 -18.282 -5.779 1.00 0.00 O ATOM 0 H GLY A 37 -2.911 -15.710 -6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.334 -17.651 -5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.664 -16.687 -4.012 1.00 0.00 H new ATOM 532 N GLU A 38 -4.009 -17.467 -3.686 1.00 0.00 N ATOM 533 CA GLU A 38 -5.309 -18.071 -3.422 1.00 0.00 C ATOM 534 C GLU A 38 -6.439 -17.154 -3.882 1.00 0.00 C ATOM 535 O GLU A 38 -6.363 -15.934 -3.734 1.00 0.00 O ATOM 536 CB GLU A 38 -5.461 -18.376 -1.930 1.00 0.00 C ATOM 537 CG GLU A 38 -4.723 -19.628 -1.486 1.00 0.00 C ATOM 538 CD GLU A 38 -3.242 -19.387 -1.274 1.00 0.00 C ATOM 539 OE1 GLU A 38 -2.895 -18.494 -0.472 1.00 0.00 O ATOM 540 OE2 GLU A 38 -2.428 -20.091 -1.908 1.00 0.00 O ATOM 0 H GLU A 38 -3.630 -16.925 -2.909 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.369 -19.003 -3.984 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.095 -17.526 -1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.520 -18.487 -1.696 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.164 -19.996 -0.559 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.857 -20.409 -2.235 1.00 0.00 H new ATOM 547 N LYS A 39 -7.486 -17.750 -4.442 1.00 0.00 N ATOM 548 CA LYS A 39 -8.633 -16.989 -4.924 1.00 0.00 C ATOM 549 C LYS A 39 -8.193 -15.640 -5.485 1.00 0.00 C ATOM 550 O LYS A 39 -8.700 -14.586 -5.100 1.00 0.00 O ATOM 551 CB LYS A 39 -9.643 -16.779 -3.794 1.00 0.00 C ATOM 552 CG LYS A 39 -10.275 -18.067 -3.296 1.00 0.00 C ATOM 553 CD LYS A 39 -11.256 -17.806 -2.165 1.00 0.00 C ATOM 554 CE LYS A 39 -12.508 -17.102 -2.665 1.00 0.00 C ATOM 555 NZ LYS A 39 -13.325 -17.982 -3.546 1.00 0.00 N ATOM 0 H LYS A 39 -7.564 -18.758 -4.573 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.106 -17.559 -5.724 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.145 -16.283 -2.961 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -10.429 -16.109 -4.141 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -10.790 -18.562 -4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.495 -18.747 -2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -11.531 -18.750 -1.695 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -10.776 -17.197 -1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -13.109 -16.782 -1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -12.225 -16.203 -3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -14.275 -17.574 -3.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -12.869 -18.061 -4.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -13.403 -18.926 -3.117 1.00 0.00 H new ATOM 569 N PRO A 40 -7.230 -15.671 -6.417 1.00 0.00 N ATOM 570 CA PRO A 40 -6.703 -14.460 -7.052 1.00 0.00 C ATOM 571 C PRO A 40 -7.718 -13.805 -7.983 1.00 0.00 C ATOM 572 O PRO A 40 -7.474 -12.726 -8.522 1.00 0.00 O ATOM 573 CB PRO A 40 -5.500 -14.971 -7.848 1.00 0.00 C ATOM 574 CG PRO A 40 -5.803 -16.405 -8.115 1.00 0.00 C ATOM 575 CD PRO A 40 -6.580 -16.892 -6.924 1.00 0.00 C ATOM 0 HA PRO A 40 -6.452 -13.693 -6.320 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -5.374 -14.414 -8.776 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.575 -14.861 -7.282 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.382 -16.517 -9.031 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.886 -16.980 -8.245 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.312 -17.650 -7.204 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -5.928 -17.340 -6.175 1.00 0.00 H new ATOM 583 N SER A 41 -8.857 -14.465 -8.167 1.00 0.00 N ATOM 584 CA SER A 41 -9.908 -13.948 -9.036 1.00 0.00 C ATOM 585 C SER A 41 -9.489 -14.025 -10.501 1.00 0.00 C ATOM 586 O SER A 41 -9.796 -13.136 -11.293 1.00 0.00 O ATOM 587 CB SER A 41 -10.242 -12.502 -8.664 1.00 0.00 C ATOM 588 OG SER A 41 -11.456 -12.088 -9.265 1.00 0.00 O ATOM 0 H SER A 41 -9.076 -15.358 -7.726 1.00 0.00 H new ATOM 0 HA SER A 41 -10.796 -14.565 -8.897 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.319 -12.411 -7.581 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.433 -11.845 -8.982 1.00 0.00 H new ATOM 0 HG SER A 41 -11.261 -11.517 -10.037 1.00 0.00 H new ATOM 594 N GLY A 42 -8.783 -15.095 -10.853 1.00 0.00 N ATOM 595 CA GLY A 42 -8.332 -15.270 -12.221 1.00 0.00 C ATOM 596 C GLY A 42 -9.319 -16.056 -13.061 1.00 0.00 C ATOM 597 O GLY A 42 -9.982 -15.515 -13.947 1.00 0.00 O ATOM 0 H GLY A 42 -8.515 -15.844 -10.215 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.171 -14.292 -12.675 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.370 -15.783 -12.220 1.00 0.00 H new ATOM 601 N PRO A 43 -9.426 -17.364 -12.786 1.00 0.00 N ATOM 602 CA PRO A 43 -10.336 -18.254 -13.514 1.00 0.00 C ATOM 603 C PRO A 43 -11.800 -17.969 -13.199 1.00 0.00 C ATOM 604 O PRO A 43 -12.184 -17.855 -12.035 1.00 0.00 O ATOM 605 CB PRO A 43 -9.943 -19.647 -13.015 1.00 0.00 C ATOM 606 CG PRO A 43 -9.348 -19.414 -11.669 1.00 0.00 C ATOM 607 CD PRO A 43 -8.666 -18.075 -11.744 1.00 0.00 C ATOM 0 HA PRO A 43 -10.249 -18.132 -14.594 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.810 -20.305 -12.956 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.228 -20.121 -13.687 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -10.117 -19.418 -10.896 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.637 -20.200 -11.415 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -8.705 -17.550 -10.789 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.614 -18.174 -12.011 1.00 0.00 H new ATOM 615 N SER A 44 -12.614 -17.854 -14.244 1.00 0.00 N ATOM 616 CA SER A 44 -14.036 -17.579 -14.078 1.00 0.00 C ATOM 617 C SER A 44 -14.690 -18.622 -13.177 1.00 0.00 C ATOM 618 O SER A 44 -14.662 -19.817 -13.470 1.00 0.00 O ATOM 619 CB SER A 44 -14.734 -17.555 -15.440 1.00 0.00 C ATOM 620 OG SER A 44 -16.137 -17.423 -15.291 1.00 0.00 O ATOM 0 H SER A 44 -12.313 -17.947 -15.214 1.00 0.00 H new ATOM 0 HA SER A 44 -14.139 -16.602 -13.607 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.349 -16.727 -16.035 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.507 -18.472 -15.985 1.00 0.00 H new ATOM 0 HG SER A 44 -16.560 -17.409 -16.175 1.00 0.00 H new ATOM 626 N SER A 45 -15.279 -18.160 -12.079 1.00 0.00 N ATOM 627 CA SER A 45 -15.938 -19.052 -11.132 1.00 0.00 C ATOM 628 C SER A 45 -16.654 -18.256 -10.044 1.00 0.00 C ATOM 629 O SER A 45 -16.493 -17.041 -9.940 1.00 0.00 O ATOM 630 CB SER A 45 -14.918 -20.000 -10.498 1.00 0.00 C ATOM 631 OG SER A 45 -13.949 -19.283 -9.753 1.00 0.00 O ATOM 0 H SER A 45 -15.313 -17.173 -11.823 1.00 0.00 H new ATOM 0 HA SER A 45 -16.679 -19.638 -11.677 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.431 -20.708 -9.847 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.425 -20.582 -11.277 1.00 0.00 H new ATOM 0 HG SER A 45 -13.351 -18.807 -10.366 1.00 0.00 H new ATOM 637 N GLY A 46 -17.446 -18.953 -9.235 1.00 0.00 N ATOM 638 CA GLY A 46 -18.176 -18.297 -8.166 1.00 0.00 C ATOM 639 C GLY A 46 -19.629 -18.054 -8.520 1.00 0.00 C ATOM 640 O GLY A 46 -20.453 -18.943 -8.311 1.00 0.00 O ATOM 0 H GLY A 46 -17.595 -19.960 -9.301 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -18.122 -18.908 -7.265 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -17.698 -17.345 -7.934 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -7.114 -5.599 -5.294 1.00 0.00 ZN