USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl -172:sc= -1.04 (180deg=-1.42) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -2.66 X(o=-3.7,f=-4) USER MOD Single : A 1 MET N :NH3+ 163:sc= 0.02 (180deg=0.00315) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0117 USER MOD Single : A 16 THR OG1 : rot -70:sc= 0.0523 USER MOD Single : A 18 SER OG : rot 180:sc= -1.23 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.054 X(o=0.054,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.981 X(o=-0.98,f=-0.48) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.319 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 120:sc= -1.42 USER MOD Single : A 37 LYS NZ :NH3+ 151:sc= -0.145 (180deg=-0.927) USER MOD Single : A 39 MET CE :methyl -150:sc= -6.11! (180deg=-8.75!) USER MOD Single : A 46 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.27) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.628 X(o=-0.63,f=-0.24) USER MOD Single : A 50 ASN : amide:sc= -0.0426 X(o=-0.043,f=-0.21) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.153 12.225 1.824 1.00 0.00 N ATOM 2 CA MET A 1 -1.845 11.554 2.078 1.00 0.00 C ATOM 3 C MET A 1 -1.345 10.890 0.783 1.00 0.00 C ATOM 4 O MET A 1 -1.585 9.720 0.547 1.00 0.00 O ATOM 5 CB MET A 1 -2.008 10.534 3.219 1.00 0.00 C ATOM 6 CG MET A 1 -0.650 10.241 3.864 1.00 0.00 C ATOM 7 SD MET A 1 -0.410 11.308 5.305 1.00 0.00 S ATOM 8 CE MET A 1 1.344 10.934 5.556 1.00 0.00 C ATOM 0 H1 MET A 1 -3.625 12.419 2.730 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.992 13.120 1.319 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.755 11.605 1.246 1.00 0.00 H new ATOM 0 HA MET A 1 -1.098 12.286 2.385 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.698 10.922 3.968 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.442 9.612 2.833 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.598 9.194 4.163 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.149 10.406 3.141 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.681 11.379 6.492 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.483 9.854 5.597 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.925 11.343 4.730 1.00 0.00 H new ATOM 20 N LYS A 2 -0.657 11.644 -0.048 1.00 0.00 N ATOM 21 CA LYS A 2 -0.103 11.143 -1.353 1.00 0.00 C ATOM 22 C LYS A 2 0.809 9.919 -1.172 1.00 0.00 C ATOM 23 O LYS A 2 1.228 9.593 -0.075 1.00 0.00 O ATOM 24 CB LYS A 2 0.733 12.241 -2.025 1.00 0.00 C ATOM 25 CG LYS A 2 -0.173 13.317 -2.629 1.00 0.00 C ATOM 26 CD LYS A 2 0.482 13.899 -3.888 1.00 0.00 C ATOM 27 CE LYS A 2 0.249 12.968 -5.084 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.867 13.478 -5.932 1.00 0.00 N ATOM 0 H LYS A 2 -0.449 12.626 0.134 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.961 10.862 -1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.405 12.692 -1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.357 11.804 -2.805 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.145 12.890 -2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.349 14.108 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.068 14.885 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.551 14.030 -3.723 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.160 12.894 -5.678 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.016 11.964 -4.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.012 12.836 -6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.739 13.526 -5.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.630 14.427 -6.284 1.00 0.00 H new ATOM 42 N LEU A 3 1.119 9.248 -2.257 1.00 0.00 N ATOM 43 CA LEU A 3 2.005 8.039 -2.231 1.00 0.00 C ATOM 44 C LEU A 3 3.435 8.429 -1.818 1.00 0.00 C ATOM 45 O LEU A 3 4.107 7.663 -1.145 1.00 0.00 O ATOM 46 CB LEU A 3 2.036 7.417 -3.631 1.00 0.00 C ATOM 47 CG LEU A 3 1.438 6.008 -3.607 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.425 5.435 -5.024 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.277 5.101 -2.700 1.00 0.00 C ATOM 0 H LEU A 3 0.784 9.497 -3.188 1.00 0.00 H new ATOM 0 HA LEU A 3 1.613 7.324 -1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.477 8.044 -4.326 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.063 7.376 -3.994 1.00 0.00 H new ATOM 0 HG LEU A 3 0.419 6.059 -3.222 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.999 4.432 -5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.822 6.074 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.444 5.390 -5.408 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.846 4.100 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.298 5.052 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.285 5.505 -1.688 1.00 0.00 H new ATOM 61 N ASP A 4 3.874 9.603 -2.224 1.00 0.00 N ATOM 62 CA ASP A 4 5.243 10.123 -1.904 1.00 0.00 C ATOM 63 C ASP A 4 5.474 10.197 -0.387 1.00 0.00 C ATOM 64 O ASP A 4 6.453 9.664 0.102 1.00 0.00 O ATOM 65 CB ASP A 4 5.412 11.519 -2.518 1.00 0.00 C ATOM 66 CG ASP A 4 6.885 11.943 -2.491 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.658 11.395 -3.261 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.219 12.810 -1.700 1.00 0.00 O ATOM 0 H ASP A 4 3.314 10.244 -2.786 1.00 0.00 H new ATOM 0 HA ASP A 4 5.977 9.436 -2.324 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.047 11.518 -3.545 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.810 12.241 -1.966 1.00 0.00 H new ATOM 73 N GLU A 5 4.598 10.847 0.345 1.00 0.00 N ATOM 74 CA GLU A 5 4.734 10.976 1.824 1.00 0.00 C ATOM 75 C GLU A 5 4.617 9.612 2.517 1.00 0.00 C ATOM 76 O GLU A 5 5.421 9.299 3.379 1.00 0.00 O ATOM 77 CB GLU A 5 3.696 11.976 2.325 1.00 0.00 C ATOM 78 CG GLU A 5 2.255 11.595 1.990 1.00 0.00 C ATOM 79 CD GLU A 5 1.400 12.866 1.984 1.00 0.00 C ATOM 80 OE1 GLU A 5 0.887 13.227 3.030 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.267 13.466 0.930 1.00 0.00 O ATOM 0 H GLU A 5 3.771 11.305 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 5 5.727 11.351 2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.793 12.074 3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.912 12.954 1.895 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.210 11.105 1.018 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.872 10.885 2.723 1.00 0.00 H new ATOM 88 N ILE A 6 3.641 8.819 2.133 1.00 0.00 N ATOM 89 CA ILE A 6 3.423 7.458 2.717 1.00 0.00 C ATOM 90 C ILE A 6 4.662 6.588 2.441 1.00 0.00 C ATOM 91 O ILE A 6 5.001 5.753 3.260 1.00 0.00 O ATOM 92 CB ILE A 6 2.179 6.838 2.059 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.958 7.702 2.386 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.937 5.412 2.566 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.306 7.086 1.786 1.00 0.00 C ATOM 0 H ILE A 6 2.964 9.072 1.413 1.00 0.00 H new ATOM 0 HA ILE A 6 3.270 7.522 3.794 1.00 0.00 H new ATOM 0 HB ILE A 6 2.341 6.797 0.982 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.848 7.794 3.467 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.101 8.709 1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.051 5.000 2.083 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.801 4.791 2.331 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.787 5.430 3.645 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.165 7.712 2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.199 7.018 0.703 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.456 6.089 2.199 1.00 0.00 H new ATOM 107 N ALA A 7 5.316 6.788 1.316 1.00 0.00 N ATOM 108 CA ALA A 7 6.534 5.999 0.955 1.00 0.00 C ATOM 109 C ALA A 7 7.693 6.429 1.860 1.00 0.00 C ATOM 110 O ALA A 7 8.396 5.583 2.376 1.00 0.00 O ATOM 111 CB ALA A 7 6.906 6.239 -0.512 1.00 0.00 C ATOM 0 H ALA A 7 5.046 7.483 0.620 1.00 0.00 H new ATOM 0 HA ALA A 7 6.331 4.937 1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.794 5.659 -0.762 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.079 5.931 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.109 7.299 -0.667 1.00 0.00 H new ATOM 117 N ARG A 8 7.874 7.720 2.044 1.00 0.00 N ATOM 118 CA ARG A 8 8.970 8.261 2.910 1.00 0.00 C ATOM 119 C ARG A 8 8.680 7.916 4.378 1.00 0.00 C ATOM 120 O ARG A 8 9.543 7.396 5.066 1.00 0.00 O ATOM 121 CB ARG A 8 9.069 9.784 2.739 1.00 0.00 C ATOM 122 CG ARG A 8 9.742 10.123 1.404 1.00 0.00 C ATOM 123 CD ARG A 8 9.913 11.640 1.257 1.00 0.00 C ATOM 124 NE ARG A 8 8.587 12.290 1.029 1.00 0.00 N ATOM 125 CZ ARG A 8 8.346 13.505 1.453 1.00 0.00 C ATOM 126 NH1 ARG A 8 8.486 13.804 2.723 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.960 14.411 0.591 1.00 0.00 N ATOM 0 H ARG A 8 7.289 8.438 1.616 1.00 0.00 H new ATOM 0 HA ARG A 8 9.918 7.811 2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.074 10.227 2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.640 10.214 3.562 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.715 9.634 1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.142 9.737 0.580 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.377 12.049 2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.581 11.859 0.424 1.00 0.00 H new ATOM 0 HE ARG A 8 7.857 11.778 0.534 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.784 13.088 3.386 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.297 14.752 3.048 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.851 14.165 -0.393 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.768 15.363 0.903 1.00 0.00 H new ATOM 141 N LEU A 9 7.480 8.198 4.838 1.00 0.00 N ATOM 142 CA LEU A 9 7.060 7.912 6.241 1.00 0.00 C ATOM 143 C LEU A 9 7.124 6.401 6.506 1.00 0.00 C ATOM 144 O LEU A 9 7.511 5.988 7.585 1.00 0.00 O ATOM 145 CB LEU A 9 5.632 8.438 6.424 1.00 0.00 C ATOM 146 CG LEU A 9 5.668 9.845 7.026 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.372 10.592 6.702 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.827 9.736 8.542 1.00 0.00 C ATOM 0 H LEU A 9 6.751 8.631 4.271 1.00 0.00 H new ATOM 0 HA LEU A 9 7.726 8.404 6.950 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.116 8.457 5.464 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.069 7.769 7.075 1.00 0.00 H new ATOM 0 HG LEU A 9 6.508 10.396 6.602 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.410 11.591 7.136 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.257 10.670 5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.524 10.048 7.119 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.853 10.735 8.978 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.986 9.181 8.957 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.756 9.214 8.774 1.00 0.00 H new ATOM 160 N ALA A 10 6.758 5.591 5.535 1.00 0.00 N ATOM 161 CA ALA A 10 6.794 4.103 5.688 1.00 0.00 C ATOM 162 C ALA A 10 8.252 3.630 5.612 1.00 0.00 C ATOM 163 O ALA A 10 8.677 2.806 6.401 1.00 0.00 O ATOM 164 CB ALA A 10 6.004 3.444 4.556 1.00 0.00 C ATOM 0 H ALA A 10 6.429 5.910 4.624 1.00 0.00 H new ATOM 0 HA ALA A 10 6.354 3.828 6.647 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.034 2.361 4.674 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.969 3.784 4.589 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.445 3.717 3.597 1.00 0.00 H new ATOM 170 N GLY A 11 8.996 4.159 4.666 1.00 0.00 N ATOM 171 CA GLY A 11 10.432 3.804 4.466 1.00 0.00 C ATOM 172 C GLY A 11 10.652 2.977 3.195 1.00 0.00 C ATOM 173 O GLY A 11 11.462 2.066 3.209 1.00 0.00 O ATOM 0 H GLY A 11 8.647 4.849 4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.026 4.716 4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.789 3.243 5.329 1.00 0.00 H new ATOM 177 N VAL A 12 9.957 3.289 2.125 1.00 0.00 N ATOM 178 CA VAL A 12 10.107 2.547 0.827 1.00 0.00 C ATOM 179 C VAL A 12 10.040 3.528 -0.360 1.00 0.00 C ATOM 180 O VAL A 12 10.323 4.703 -0.194 1.00 0.00 O ATOM 181 CB VAL A 12 9.067 1.414 0.681 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.047 0.512 1.908 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.642 1.929 0.459 1.00 0.00 C ATOM 0 H VAL A 12 9.274 4.046 2.096 1.00 0.00 H new ATOM 0 HA VAL A 12 11.087 2.071 0.828 1.00 0.00 H new ATOM 0 HB VAL A 12 9.383 0.857 -0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.304 -0.273 1.770 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.030 0.062 2.044 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.793 1.102 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.960 1.084 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.341 2.545 1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.609 2.526 -0.452 1.00 0.00 H new ATOM 193 N SER A 13 9.671 3.067 -1.538 1.00 0.00 N ATOM 194 CA SER A 13 9.571 3.940 -2.747 1.00 0.00 C ATOM 195 C SER A 13 8.094 4.201 -3.077 1.00 0.00 C ATOM 196 O SER A 13 7.189 3.662 -2.456 1.00 0.00 O ATOM 197 CB SER A 13 10.270 3.266 -3.936 1.00 0.00 C ATOM 198 OG SER A 13 11.531 3.885 -4.158 1.00 0.00 O ATOM 0 H SER A 13 9.429 2.091 -1.710 1.00 0.00 H new ATOM 0 HA SER A 13 10.062 4.892 -2.546 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.405 2.203 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.651 3.347 -4.829 1.00 0.00 H new ATOM 0 HG SER A 13 11.978 3.454 -4.916 1.00 0.00 H new ATOM 204 N ARG A 14 7.872 5.044 -4.060 1.00 0.00 N ATOM 205 CA ARG A 14 6.497 5.425 -4.517 1.00 0.00 C ATOM 206 C ARG A 14 5.604 4.201 -4.773 1.00 0.00 C ATOM 207 O ARG A 14 4.466 4.204 -4.349 1.00 0.00 O ATOM 208 CB ARG A 14 6.586 6.270 -5.794 1.00 0.00 C ATOM 209 CG ARG A 14 5.583 7.427 -5.728 1.00 0.00 C ATOM 210 CD ARG A 14 5.979 8.516 -6.732 1.00 0.00 C ATOM 211 NE ARG A 14 4.762 9.092 -7.377 1.00 0.00 N ATOM 212 CZ ARG A 14 4.880 10.019 -8.292 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.161 11.251 -7.946 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.719 9.704 -9.552 1.00 0.00 N ATOM 0 H ARG A 14 8.619 5.500 -4.583 1.00 0.00 H new ATOM 0 HA ARG A 14 6.040 6.003 -3.714 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.597 6.660 -5.912 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.381 5.649 -6.666 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.579 7.063 -5.949 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.557 7.841 -4.720 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.537 9.303 -6.224 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.638 8.097 -7.492 1.00 0.00 H new ATOM 0 HE ARG A 14 3.836 8.762 -7.103 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.288 11.488 -6.962 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.253 11.973 -8.661 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.503 8.742 -9.814 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.809 10.420 -10.272 1.00 0.00 H new ATOM 228 N THR A 15 6.087 3.180 -5.447 1.00 0.00 N ATOM 229 CA THR A 15 5.245 1.974 -5.718 1.00 0.00 C ATOM 230 C THR A 15 5.369 0.922 -4.619 1.00 0.00 C ATOM 231 O THR A 15 4.384 0.274 -4.324 1.00 0.00 O ATOM 232 CB THR A 15 5.555 1.297 -7.054 1.00 0.00 C ATOM 233 OG1 THR A 15 6.602 1.947 -7.768 1.00 0.00 O ATOM 234 CG2 THR A 15 4.283 1.257 -7.897 1.00 0.00 C ATOM 0 H THR A 15 7.035 3.134 -5.822 1.00 0.00 H new ATOM 0 HA THR A 15 4.228 2.365 -5.751 1.00 0.00 H new ATOM 0 HB THR A 15 5.904 0.286 -6.845 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.763 1.476 -8.612 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.494 0.776 -8.852 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.514 0.693 -7.369 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.931 2.273 -8.073 1.00 0.00 H new ATOM 242 N THR A 16 6.524 0.755 -4.021 1.00 0.00 N ATOM 243 CA THR A 16 6.697 -0.256 -2.930 1.00 0.00 C ATOM 244 C THR A 16 5.690 0.072 -1.832 1.00 0.00 C ATOM 245 O THR A 16 5.087 -0.809 -1.247 1.00 0.00 O ATOM 246 CB THR A 16 8.090 -0.262 -2.292 1.00 0.00 C ATOM 247 OG1 THR A 16 8.950 0.729 -2.848 1.00 0.00 O ATOM 248 CG2 THR A 16 8.716 -1.655 -2.411 1.00 0.00 C ATOM 0 H THR A 16 7.366 1.284 -4.246 1.00 0.00 H new ATOM 0 HA THR A 16 6.549 -1.237 -3.381 1.00 0.00 H new ATOM 0 HB THR A 16 7.967 -0.012 -1.238 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.188 0.479 -3.765 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.706 -1.649 -1.955 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.085 -2.382 -1.900 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.803 -1.926 -3.463 1.00 0.00 H new ATOM 256 N ALA A 17 5.518 1.345 -1.582 1.00 0.00 N ATOM 257 CA ALA A 17 4.557 1.813 -0.549 1.00 0.00 C ATOM 258 C ALA A 17 3.155 1.563 -1.116 1.00 0.00 C ATOM 259 O ALA A 17 2.284 1.148 -0.379 1.00 0.00 O ATOM 260 CB ALA A 17 4.831 3.285 -0.229 1.00 0.00 C ATOM 0 H ALA A 17 6.017 2.093 -2.064 1.00 0.00 H new ATOM 0 HA ALA A 17 4.656 1.279 0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.127 3.630 0.528 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.849 3.392 0.146 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.712 3.882 -1.133 1.00 0.00 H new ATOM 266 N SER A 18 2.972 1.791 -2.403 1.00 0.00 N ATOM 267 CA SER A 18 1.678 1.577 -3.126 1.00 0.00 C ATOM 268 C SER A 18 1.222 0.121 -2.950 1.00 0.00 C ATOM 269 O SER A 18 0.035 -0.145 -2.851 1.00 0.00 O ATOM 270 CB SER A 18 1.905 1.838 -4.619 1.00 0.00 C ATOM 271 OG SER A 18 0.688 2.269 -5.213 1.00 0.00 O ATOM 0 H SER A 18 3.716 2.137 -3.009 1.00 0.00 H new ATOM 0 HA SER A 18 0.920 2.250 -2.726 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.677 2.596 -4.754 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.260 0.931 -5.108 1.00 0.00 H new ATOM 0 HG SER A 18 0.832 2.438 -6.168 1.00 0.00 H new ATOM 277 N TYR A 19 2.170 -0.797 -2.900 1.00 0.00 N ATOM 278 CA TYR A 19 1.891 -2.253 -2.722 1.00 0.00 C ATOM 279 C TYR A 19 1.071 -2.387 -1.442 1.00 0.00 C ATOM 280 O TYR A 19 0.041 -3.036 -1.400 1.00 0.00 O ATOM 281 CB TYR A 19 3.214 -2.986 -2.486 1.00 0.00 C ATOM 282 CG TYR A 19 4.151 -2.958 -3.680 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.755 -2.438 -4.923 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.443 -3.471 -3.530 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.640 -2.432 -6.004 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.330 -3.468 -4.612 1.00 0.00 C ATOM 287 CZ TYR A 19 5.930 -2.949 -5.850 1.00 0.00 C ATOM 288 OH TYR A 19 6.806 -2.953 -6.916 1.00 0.00 O ATOM 0 H TYR A 19 3.163 -0.578 -2.979 1.00 0.00 H new ATOM 0 HA TYR A 19 1.379 -2.660 -3.593 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.719 -2.539 -1.629 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.003 -4.023 -2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.759 -2.040 -5.044 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.757 -3.870 -2.577 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.328 -2.029 -6.956 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.326 -3.867 -4.492 1.00 0.00 H new ATOM 0 HH TYR A 19 7.659 -3.346 -6.637 1.00 0.00 H new ATOM 298 N VAL A 20 1.579 -1.743 -0.421 1.00 0.00 N ATOM 299 CA VAL A 20 0.948 -1.733 0.917 1.00 0.00 C ATOM 300 C VAL A 20 -0.375 -0.946 0.923 1.00 0.00 C ATOM 301 O VAL A 20 -1.324 -1.396 1.540 1.00 0.00 O ATOM 302 CB VAL A 20 1.955 -1.157 1.912 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.299 -0.868 3.262 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.094 -2.164 2.104 1.00 0.00 C ATOM 0 H VAL A 20 2.443 -1.203 -0.473 1.00 0.00 H new ATOM 0 HA VAL A 20 0.687 -2.751 1.205 1.00 0.00 H new ATOM 0 HB VAL A 20 2.338 -0.217 1.514 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.042 -0.459 3.947 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.493 -0.146 3.128 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.894 -1.792 3.675 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.819 -1.763 2.813 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.691 -3.101 2.489 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.584 -2.346 1.147 1.00 0.00 H new ATOM 314 N ILE A 21 -0.439 0.193 0.259 1.00 0.00 N ATOM 315 CA ILE A 21 -1.679 1.026 0.209 1.00 0.00 C ATOM 316 C ILE A 21 -2.810 0.222 -0.441 1.00 0.00 C ATOM 317 O ILE A 21 -3.927 0.209 0.049 1.00 0.00 O ATOM 318 CB ILE A 21 -1.461 2.307 -0.603 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.156 2.976 -0.166 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.638 3.253 -0.348 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.117 4.467 -0.510 1.00 0.00 C ATOM 0 H ILE A 21 0.345 0.585 -0.263 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.939 1.299 1.232 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.398 2.070 -1.665 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.030 2.851 0.910 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.684 2.474 -0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.498 4.171 -0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.566 2.771 -0.657 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.690 3.492 0.714 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.830 4.892 -0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.214 4.594 -1.588 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.939 4.978 -0.009 1.00 0.00 H new ATOM 333 N ASN A 22 -2.500 -0.439 -1.533 1.00 0.00 N ATOM 334 CA ASN A 22 -3.490 -1.271 -2.279 1.00 0.00 C ATOM 335 C ASN A 22 -3.707 -2.636 -1.603 1.00 0.00 C ATOM 336 O ASN A 22 -4.630 -3.338 -1.979 1.00 0.00 O ATOM 337 CB ASN A 22 -2.959 -1.453 -3.704 1.00 0.00 C ATOM 338 CG ASN A 22 -3.333 -0.226 -4.541 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.353 -0.211 -5.202 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.544 0.815 -4.544 1.00 0.00 N ATOM 0 H ASN A 22 -1.568 -0.433 -1.948 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.458 -0.771 -2.289 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.877 -1.581 -3.688 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.380 -2.354 -4.150 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.785 1.636 -5.099 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.687 0.807 -3.991 1.00 0.00 H new ATOM 347 N GLY A 23 -2.893 -3.014 -0.638 1.00 0.00 N ATOM 348 CA GLY A 23 -3.029 -4.323 0.073 1.00 0.00 C ATOM 349 C GLY A 23 -2.523 -5.466 -0.813 1.00 0.00 C ATOM 350 O GLY A 23 -2.985 -6.583 -0.676 1.00 0.00 O ATOM 0 H GLY A 23 -2.114 -2.444 -0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.464 -4.299 1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.072 -4.494 0.338 1.00 0.00 H new ATOM 354 N LYS A 24 -1.595 -5.189 -1.702 1.00 0.00 N ATOM 355 CA LYS A 24 -1.018 -6.206 -2.631 1.00 0.00 C ATOM 356 C LYS A 24 0.456 -6.525 -2.325 1.00 0.00 C ATOM 357 O LYS A 24 1.143 -7.075 -3.166 1.00 0.00 O ATOM 358 CB LYS A 24 -1.111 -5.586 -4.012 1.00 0.00 C ATOM 359 CG LYS A 24 -2.392 -6.020 -4.728 1.00 0.00 C ATOM 360 CD LYS A 24 -2.753 -4.987 -5.799 1.00 0.00 C ATOM 361 CE LYS A 24 -3.802 -5.564 -6.754 1.00 0.00 C ATOM 362 NZ LYS A 24 -5.173 -5.153 -6.331 1.00 0.00 N ATOM 0 H LYS A 24 -1.200 -4.256 -1.822 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.561 -7.146 -2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.088 -4.499 -3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.244 -5.878 -4.604 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.252 -7.000 -5.185 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.207 -6.116 -4.011 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.137 -4.082 -5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.860 -4.702 -6.356 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.609 -5.217 -7.769 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.730 -6.652 -6.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.873 -5.552 -6.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.360 -5.505 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.242 -4.115 -6.339 1.00 0.00 H new ATOM 376 N ALA A 25 0.928 -6.184 -1.148 1.00 0.00 N ATOM 377 CA ALA A 25 2.343 -6.425 -0.709 1.00 0.00 C ATOM 378 C ALA A 25 2.886 -7.802 -1.133 1.00 0.00 C ATOM 379 O ALA A 25 3.894 -7.860 -1.818 1.00 0.00 O ATOM 380 CB ALA A 25 2.421 -6.282 0.814 1.00 0.00 C ATOM 0 H ALA A 25 0.358 -5.724 -0.438 1.00 0.00 H new ATOM 0 HA ALA A 25 2.968 -5.682 -1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.445 -6.455 1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.112 -5.277 1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.761 -7.012 1.282 1.00 0.00 H new ATOM 386 N LYS A 26 2.231 -8.873 -0.735 1.00 0.00 N ATOM 387 CA LYS A 26 2.651 -10.267 -1.078 1.00 0.00 C ATOM 388 C LYS A 26 2.707 -10.456 -2.605 1.00 0.00 C ATOM 389 O LYS A 26 3.595 -11.122 -3.104 1.00 0.00 O ATOM 390 CB LYS A 26 1.658 -11.261 -0.462 1.00 0.00 C ATOM 391 CG LYS A 26 2.334 -12.127 0.609 1.00 0.00 C ATOM 392 CD LYS A 26 1.758 -11.796 1.990 1.00 0.00 C ATOM 393 CE LYS A 26 2.098 -12.910 2.988 1.00 0.00 C ATOM 394 NZ LYS A 26 0.991 -13.088 3.977 1.00 0.00 N ATOM 0 H LYS A 26 1.388 -8.829 -0.163 1.00 0.00 H new ATOM 0 HA LYS A 26 3.647 -10.447 -0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.822 -10.718 -0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.246 -11.900 -1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.180 -13.183 0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.410 -11.953 0.603 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.162 -10.847 2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.677 -11.677 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.269 -13.844 2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.024 -12.668 3.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.240 -13.846 4.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.847 -12.201 4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.115 -13.341 3.476 1.00 0.00 H new ATOM 408 N GLN A 27 1.774 -9.871 -3.327 1.00 0.00 N ATOM 409 CA GLN A 27 1.718 -9.972 -4.823 1.00 0.00 C ATOM 410 C GLN A 27 2.999 -9.421 -5.458 1.00 0.00 C ATOM 411 O GLN A 27 3.504 -9.969 -6.422 1.00 0.00 O ATOM 412 CB GLN A 27 0.610 -9.078 -5.388 1.00 0.00 C ATOM 413 CG GLN A 27 -0.733 -9.349 -4.710 1.00 0.00 C ATOM 414 CD GLN A 27 -1.828 -9.574 -5.758 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.609 -10.494 -5.630 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.939 -8.788 -6.797 1.00 0.00 N ATOM 0 H GLN A 27 1.024 -9.309 -2.924 1.00 0.00 H new ATOM 0 HA GLN A 27 1.561 -11.027 -5.046 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.882 -8.031 -5.252 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.517 -9.247 -6.461 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.652 -10.225 -4.067 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.001 -8.508 -4.071 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.291 -8.010 -6.920 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.674 -8.953 -7.485 1.00 0.00 H new ATOM 425 N TYR A 28 3.486 -8.333 -4.915 1.00 0.00 N ATOM 426 CA TYR A 28 4.704 -7.654 -5.416 1.00 0.00 C ATOM 427 C TYR A 28 5.967 -8.284 -4.811 1.00 0.00 C ATOM 428 O TYR A 28 6.432 -9.280 -5.339 1.00 0.00 O ATOM 429 CB TYR A 28 4.475 -6.179 -5.063 1.00 0.00 C ATOM 430 CG TYR A 28 3.263 -5.648 -5.802 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.177 -5.763 -7.195 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.220 -5.034 -5.098 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.063 -5.269 -7.878 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.107 -4.541 -5.781 1.00 0.00 C ATOM 435 CZ TYR A 28 1.024 -4.656 -7.172 1.00 0.00 C ATOM 436 OH TYR A 28 -0.078 -4.169 -7.844 1.00 0.00 O ATOM 0 H TYR A 28 3.063 -7.874 -4.108 1.00 0.00 H new ATOM 0 HA TYR A 28 4.870 -7.758 -6.488 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.330 -6.073 -3.988 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.356 -5.593 -5.326 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.977 -6.237 -7.745 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.277 -4.942 -4.023 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.005 -5.361 -8.952 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.306 -4.068 -5.232 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.232 -4.704 -8.651 1.00 0.00 H new ATOM 446 N ARG A 29 6.513 -7.738 -3.746 1.00 0.00 N ATOM 447 CA ARG A 29 7.740 -8.301 -3.105 1.00 0.00 C ATOM 448 C ARG A 29 7.950 -7.754 -1.686 1.00 0.00 C ATOM 449 O ARG A 29 9.057 -7.449 -1.273 1.00 0.00 O ATOM 450 CB ARG A 29 8.951 -8.072 -4.020 1.00 0.00 C ATOM 451 CG ARG A 29 9.194 -6.574 -4.254 1.00 0.00 C ATOM 452 CD ARG A 29 10.600 -6.359 -4.822 1.00 0.00 C ATOM 453 NE ARG A 29 10.856 -4.899 -4.995 1.00 0.00 N ATOM 454 CZ ARG A 29 11.921 -4.346 -4.474 1.00 0.00 C ATOM 455 NH1 ARG A 29 11.953 -4.079 -3.194 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.938 -4.064 -5.247 1.00 0.00 N ATOM 0 H ARG A 29 6.146 -6.905 -3.286 1.00 0.00 H new ATOM 0 HA ARG A 29 7.612 -9.377 -2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.838 -8.522 -3.573 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.788 -8.570 -4.976 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.449 -6.179 -4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.083 -6.028 -3.317 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.343 -6.791 -4.152 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.698 -6.871 -5.779 1.00 0.00 H new ATOM 0 HE ARG A 29 10.196 -4.328 -5.523 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.150 -4.302 -2.606 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.781 -3.648 -2.784 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.895 -4.275 -6.244 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.774 -3.633 -4.853 1.00 0.00 H new ATOM 470 N VAL A 30 6.880 -7.640 -0.941 1.00 0.00 N ATOM 471 CA VAL A 30 6.944 -7.128 0.458 1.00 0.00 C ATOM 472 C VAL A 30 6.028 -8.022 1.321 1.00 0.00 C ATOM 473 O VAL A 30 5.173 -7.573 2.054 1.00 0.00 O ATOM 474 CB VAL A 30 6.600 -5.622 0.470 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.126 -4.888 -0.766 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.103 -5.352 0.475 1.00 0.00 C ATOM 0 H VAL A 30 5.941 -7.887 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 30 7.943 -7.189 0.890 1.00 0.00 H new ATOM 0 HB VAL A 30 7.071 -5.264 1.385 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.856 -3.834 -0.705 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.211 -4.983 -0.811 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.686 -5.324 -1.663 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.927 -4.276 0.483 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.652 -5.786 -0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.656 -5.800 1.362 1.00 0.00 H new ATOM 486 N SER A 31 6.238 -9.315 1.196 1.00 0.00 N ATOM 487 CA SER A 31 5.485 -10.401 1.911 1.00 0.00 C ATOM 488 C SER A 31 5.144 -10.080 3.381 1.00 0.00 C ATOM 489 O SER A 31 4.101 -10.487 3.866 1.00 0.00 O ATOM 490 CB SER A 31 6.301 -11.693 1.740 1.00 0.00 C ATOM 491 OG SER A 31 5.908 -12.712 2.655 1.00 0.00 O ATOM 0 H SER A 31 6.959 -9.685 0.577 1.00 0.00 H new ATOM 0 HA SER A 31 4.497 -10.511 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.184 -12.060 0.720 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.359 -11.472 1.880 1.00 0.00 H new ATOM 0 HG SER A 31 6.453 -13.513 2.507 1.00 0.00 H new ATOM 497 N ASP A 32 6.002 -9.362 4.064 1.00 0.00 N ATOM 498 CA ASP A 32 5.776 -8.979 5.498 1.00 0.00 C ATOM 499 C ASP A 32 6.708 -7.851 5.952 1.00 0.00 C ATOM 500 O ASP A 32 6.275 -6.960 6.660 1.00 0.00 O ATOM 501 CB ASP A 32 5.951 -10.181 6.430 1.00 0.00 C ATOM 502 CG ASP A 32 4.669 -10.387 7.246 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.455 -9.622 8.176 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.921 -11.298 6.931 1.00 0.00 O ATOM 0 H ASP A 32 6.878 -9.014 3.676 1.00 0.00 H new ATOM 0 HA ASP A 32 4.748 -8.621 5.557 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.172 -11.076 5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.797 -10.017 7.097 1.00 0.00 H new ATOM 509 N LYS A 33 7.953 -7.915 5.537 1.00 0.00 N ATOM 510 CA LYS A 33 9.014 -6.912 5.867 1.00 0.00 C ATOM 511 C LYS A 33 8.458 -5.483 5.796 1.00 0.00 C ATOM 512 O LYS A 33 8.565 -4.736 6.755 1.00 0.00 O ATOM 513 CB LYS A 33 10.139 -7.050 4.841 1.00 0.00 C ATOM 514 CG LYS A 33 10.866 -8.394 4.984 1.00 0.00 C ATOM 515 CD LYS A 33 10.611 -9.255 3.741 1.00 0.00 C ATOM 516 CE LYS A 33 11.924 -9.518 2.991 1.00 0.00 C ATOM 517 NZ LYS A 33 12.256 -10.973 3.031 1.00 0.00 N ATOM 0 H LYS A 33 8.293 -8.673 4.945 1.00 0.00 H new ATOM 0 HA LYS A 33 9.376 -7.096 6.879 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.729 -6.962 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.851 -6.234 4.968 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.936 -8.228 5.110 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.517 -8.914 5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.157 -10.202 4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.903 -8.752 3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.834 -9.186 1.957 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.731 -8.940 3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.147 -11.140 2.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.361 -11.278 4.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.492 -11.516 2.581 1.00 0.00 H new ATOM 531 N THR A 34 7.871 -5.123 4.675 1.00 0.00 N ATOM 532 CA THR A 34 7.287 -3.759 4.506 1.00 0.00 C ATOM 533 C THR A 34 5.817 -3.751 4.933 1.00 0.00 C ATOM 534 O THR A 34 5.316 -2.679 5.194 1.00 0.00 O ATOM 535 CB THR A 34 7.476 -3.240 3.072 1.00 0.00 C ATOM 536 OG1 THR A 34 8.227 -2.036 3.136 1.00 0.00 O ATOM 537 CG2 THR A 34 6.147 -2.956 2.358 1.00 0.00 C ATOM 0 H THR A 34 7.773 -5.729 3.861 1.00 0.00 H new ATOM 0 HA THR A 34 7.825 -3.071 5.158 1.00 0.00 H new ATOM 0 HB THR A 34 7.988 -4.014 2.500 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.059 -2.142 2.630 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.346 -2.592 1.350 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.560 -3.873 2.304 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.590 -2.201 2.913 1.00 0.00 H new ATOM 545 N VAL A 35 5.135 -4.878 5.007 1.00 0.00 N ATOM 546 CA VAL A 35 3.701 -4.894 5.425 1.00 0.00 C ATOM 547 C VAL A 35 3.641 -4.154 6.765 1.00 0.00 C ATOM 548 O VAL A 35 3.125 -3.062 6.824 1.00 0.00 O ATOM 549 CB VAL A 35 3.214 -6.347 5.548 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.745 -6.412 5.954 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.335 -7.031 4.193 1.00 0.00 C ATOM 0 H VAL A 35 5.523 -5.796 4.791 1.00 0.00 H new ATOM 0 HA VAL A 35 3.050 -4.408 4.698 1.00 0.00 H new ATOM 0 HB VAL A 35 3.825 -6.836 6.307 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.435 -7.454 6.031 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.612 -5.921 6.918 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.137 -5.907 5.203 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.991 -8.062 4.274 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.724 -6.501 3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.377 -7.020 3.872 1.00 0.00 H new ATOM 561 N GLU A 36 4.167 -4.716 7.821 1.00 0.00 N ATOM 562 CA GLU A 36 4.140 -4.018 9.150 1.00 0.00 C ATOM 563 C GLU A 36 4.818 -2.630 9.100 1.00 0.00 C ATOM 564 O GLU A 36 4.436 -1.744 9.843 1.00 0.00 O ATOM 565 CB GLU A 36 4.790 -4.901 10.226 1.00 0.00 C ATOM 566 CG GLU A 36 6.154 -5.427 9.747 1.00 0.00 C ATOM 567 CD GLU A 36 7.227 -5.223 10.824 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.346 -6.079 11.685 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.916 -4.215 10.767 1.00 0.00 O ATOM 0 H GLU A 36 4.617 -5.631 7.825 1.00 0.00 H new ATOM 0 HA GLU A 36 3.094 -3.850 9.408 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.918 -4.329 11.145 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.134 -5.739 10.461 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.075 -6.486 9.503 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.447 -4.910 8.833 1.00 0.00 H new ATOM 576 N LYS A 37 5.802 -2.446 8.246 1.00 0.00 N ATOM 577 CA LYS A 37 6.549 -1.150 8.094 1.00 0.00 C ATOM 578 C LYS A 37 5.701 -0.063 7.399 1.00 0.00 C ATOM 579 O LYS A 37 5.399 0.977 7.960 1.00 0.00 O ATOM 580 CB LYS A 37 7.781 -1.459 7.232 1.00 0.00 C ATOM 581 CG LYS A 37 8.773 -0.296 7.225 1.00 0.00 C ATOM 582 CD LYS A 37 9.508 -0.287 5.880 1.00 0.00 C ATOM 583 CE LYS A 37 10.913 0.303 6.035 1.00 0.00 C ATOM 584 NZ LYS A 37 11.739 -0.538 6.954 1.00 0.00 N ATOM 0 H LYS A 37 6.133 -3.179 7.618 1.00 0.00 H new ATOM 0 HA LYS A 37 6.812 -0.762 9.078 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.274 -2.355 7.609 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.466 -1.675 6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.250 0.648 7.376 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.485 -0.401 8.044 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.576 -1.303 5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.941 0.296 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.396 0.367 5.060 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.846 1.319 6.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.742 -0.457 6.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.610 -0.212 7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.441 -1.531 6.878 1.00 0.00 H new ATOM 598 N VAL A 38 5.346 -0.337 6.170 1.00 0.00 N ATOM 599 CA VAL A 38 4.538 0.557 5.292 1.00 0.00 C ATOM 600 C VAL A 38 3.046 0.519 5.651 1.00 0.00 C ATOM 601 O VAL A 38 2.416 1.558 5.547 1.00 0.00 O ATOM 602 CB VAL A 38 4.777 0.109 3.838 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.955 0.911 2.831 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.251 0.262 3.457 1.00 0.00 C ATOM 0 H VAL A 38 5.606 -1.210 5.712 1.00 0.00 H new ATOM 0 HA VAL A 38 4.849 1.593 5.429 1.00 0.00 H new ATOM 0 HB VAL A 38 4.469 -0.936 3.797 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.164 0.552 1.823 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.894 0.788 3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.220 1.966 2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.396 -0.060 2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.546 1.307 3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.863 -0.351 4.118 1.00 0.00 H new ATOM 614 N MET A 39 2.484 -0.609 6.056 1.00 0.00 N ATOM 615 CA MET A 39 1.023 -0.661 6.407 1.00 0.00 C ATOM 616 C MET A 39 0.749 0.222 7.624 1.00 0.00 C ATOM 617 O MET A 39 -0.260 0.902 7.664 1.00 0.00 O ATOM 618 CB MET A 39 0.522 -2.075 6.727 1.00 0.00 C ATOM 619 CG MET A 39 0.766 -3.073 5.587 1.00 0.00 C ATOM 620 SD MET A 39 -0.752 -3.316 4.628 1.00 0.00 S ATOM 621 CE MET A 39 0.020 -4.017 3.148 1.00 0.00 C ATOM 0 H MET A 39 2.980 -1.495 6.157 1.00 0.00 H new ATOM 0 HA MET A 39 0.490 -0.307 5.525 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.018 -2.434 7.629 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.545 -2.035 6.945 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.560 -2.706 4.937 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.103 -4.026 5.995 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.576 -3.762 2.271 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.025 -3.610 3.034 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.076 -5.101 3.246 1.00 0.00 H new ATOM 631 N ALA A 40 1.648 0.204 8.584 1.00 0.00 N ATOM 632 CA ALA A 40 1.511 1.028 9.826 1.00 0.00 C ATOM 633 C ALA A 40 1.310 2.507 9.453 1.00 0.00 C ATOM 634 O ALA A 40 0.625 3.211 10.164 1.00 0.00 O ATOM 635 CB ALA A 40 2.780 0.894 10.674 1.00 0.00 C ATOM 0 H ALA A 40 2.494 -0.365 8.554 1.00 0.00 H new ATOM 0 HA ALA A 40 0.649 0.675 10.392 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.679 1.495 11.578 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.926 -0.151 10.947 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.639 1.243 10.101 1.00 0.00 H new ATOM 641 N VAL A 41 1.891 2.951 8.357 1.00 0.00 N ATOM 642 CA VAL A 41 1.768 4.360 7.886 1.00 0.00 C ATOM 643 C VAL A 41 0.453 4.505 7.103 1.00 0.00 C ATOM 644 O VAL A 41 -0.344 5.370 7.407 1.00 0.00 O ATOM 645 CB VAL A 41 3.046 4.668 7.073 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.776 5.059 5.622 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.826 5.790 7.760 1.00 0.00 C ATOM 0 H VAL A 41 2.466 2.364 7.752 1.00 0.00 H new ATOM 0 HA VAL A 41 1.708 5.091 8.693 1.00 0.00 H new ATOM 0 HB VAL A 41 3.623 3.744 7.044 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.721 5.260 5.117 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.260 4.243 5.115 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.154 5.954 5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.728 6.009 7.188 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.205 6.684 7.815 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.102 5.478 8.767 1.00 0.00 H new ATOM 657 N VAL A 42 0.223 3.670 6.117 1.00 0.00 N ATOM 658 CA VAL A 42 -1.028 3.724 5.292 1.00 0.00 C ATOM 659 C VAL A 42 -2.266 3.720 6.198 1.00 0.00 C ATOM 660 O VAL A 42 -3.164 4.516 5.983 1.00 0.00 O ATOM 661 CB VAL A 42 -1.045 2.535 4.315 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.347 2.482 3.509 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.132 2.655 3.342 1.00 0.00 C ATOM 0 H VAL A 42 0.870 2.931 5.842 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.047 4.649 4.715 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.966 1.621 4.904 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.321 1.629 2.831 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.192 2.378 4.189 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.456 3.401 2.933 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.120 1.813 2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.047 3.586 2.782 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.068 2.652 3.901 1.00 0.00 H new ATOM 673 N ARG A 43 -2.309 2.850 7.181 1.00 0.00 N ATOM 674 CA ARG A 43 -3.471 2.780 8.100 1.00 0.00 C ATOM 675 C ARG A 43 -3.407 3.840 9.207 1.00 0.00 C ATOM 676 O ARG A 43 -4.457 4.264 9.654 1.00 0.00 O ATOM 677 CB ARG A 43 -3.583 1.362 8.664 1.00 0.00 C ATOM 678 CG ARG A 43 -4.399 0.475 7.718 1.00 0.00 C ATOM 679 CD ARG A 43 -5.181 -0.580 8.509 1.00 0.00 C ATOM 680 NE ARG A 43 -6.604 -0.150 8.662 1.00 0.00 N ATOM 681 CZ ARG A 43 -7.506 -0.508 7.786 1.00 0.00 C ATOM 682 NH1 ARG A 43 -7.944 -1.742 7.777 1.00 0.00 N ATOM 683 NH2 ARG A 43 -7.964 0.371 6.930 1.00 0.00 N ATOM 0 H ARG A 43 -1.569 2.177 7.381 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.375 3.007 7.534 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.588 0.939 8.802 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.056 1.390 9.645 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.089 1.089 7.139 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.735 -0.015 7.006 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.135 -1.540 7.995 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.727 -0.722 9.490 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.874 0.428 9.458 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.582 -2.417 8.451 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.648 -2.028 7.096 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.617 1.330 6.949 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.668 0.097 6.245 1.00 0.00 H new ATOM 697 N GLU A 44 -2.239 4.273 9.639 1.00 0.00 N ATOM 698 CA GLU A 44 -2.174 5.319 10.713 1.00 0.00 C ATOM 699 C GLU A 44 -2.649 6.649 10.116 1.00 0.00 C ATOM 700 O GLU A 44 -3.299 7.428 10.790 1.00 0.00 O ATOM 701 CB GLU A 44 -0.794 5.438 11.381 1.00 0.00 C ATOM 702 CG GLU A 44 0.259 6.124 10.500 1.00 0.00 C ATOM 703 CD GLU A 44 0.855 7.339 11.216 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.156 8.331 11.359 1.00 0.00 O ATOM 705 OE2 GLU A 44 2.006 7.258 11.612 1.00 0.00 O ATOM 0 H GLU A 44 -1.335 3.948 9.295 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.834 5.018 11.527 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.897 5.997 12.311 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.441 4.441 11.645 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.051 5.417 10.253 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.194 6.436 9.559 1.00 0.00 H new ATOM 712 N HIS A 45 -2.342 6.883 8.860 1.00 0.00 N ATOM 713 CA HIS A 45 -2.757 8.119 8.146 1.00 0.00 C ATOM 714 C HIS A 45 -4.159 7.899 7.538 1.00 0.00 C ATOM 715 O HIS A 45 -4.806 8.858 7.156 1.00 0.00 O ATOM 716 CB HIS A 45 -1.704 8.371 7.068 1.00 0.00 C ATOM 717 CG HIS A 45 -0.395 8.740 7.717 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.153 9.962 8.326 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.765 8.023 7.863 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.107 9.932 8.800 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.713 8.773 8.545 1.00 0.00 N ATOM 0 H HIS A 45 -1.800 6.238 8.286 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.821 8.983 8.807 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.578 7.480 6.453 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.032 9.172 6.405 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.808 10.740 8.401 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.919 7.018 7.499 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.573 10.752 9.326 1.00 0.00 H new ATOM 729 N ASN A 46 -4.608 6.654 7.456 1.00 0.00 N ATOM 730 CA ASN A 46 -5.939 6.238 6.903 1.00 0.00 C ATOM 731 C ASN A 46 -6.007 6.384 5.376 1.00 0.00 C ATOM 732 O ASN A 46 -7.086 6.439 4.806 1.00 0.00 O ATOM 733 CB ASN A 46 -7.040 7.062 7.570 1.00 0.00 C ATOM 734 CG ASN A 46 -8.410 6.389 7.418 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.593 5.248 7.794 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.402 7.046 6.877 1.00 0.00 N ATOM 0 H ASN A 46 -4.054 5.860 7.778 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.081 5.180 7.123 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.811 7.190 8.628 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.071 8.058 7.128 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.314 6.600 6.775 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.264 8.004 6.556 1.00 0.00 H new ATOM 743 N TYR A 47 -4.875 6.444 4.718 1.00 0.00 N ATOM 744 CA TYR A 47 -4.850 6.585 3.231 1.00 0.00 C ATOM 745 C TYR A 47 -5.290 5.284 2.546 1.00 0.00 C ATOM 746 O TYR A 47 -4.747 4.223 2.800 1.00 0.00 O ATOM 747 CB TYR A 47 -3.454 6.997 2.750 1.00 0.00 C ATOM 748 CG TYR A 47 -3.600 7.602 1.376 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.297 8.805 1.222 1.00 0.00 C ATOM 750 CD2 TYR A 47 -3.049 6.959 0.263 1.00 0.00 C ATOM 751 CE1 TYR A 47 -4.445 9.369 -0.051 1.00 0.00 C ATOM 752 CE2 TYR A 47 -3.196 7.521 -1.009 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.893 8.726 -1.166 1.00 0.00 C ATOM 754 OH TYR A 47 -4.040 9.285 -2.420 1.00 0.00 O ATOM 0 H TYR A 47 -3.955 6.400 5.156 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.557 7.368 2.957 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.009 7.716 3.439 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.790 6.133 2.718 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.721 9.298 2.084 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.511 6.030 0.386 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.983 10.297 -0.173 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.772 7.026 -1.870 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.599 8.717 -3.085 1.00 0.00 H new ATOM 764 N HIS A 48 -6.275 5.386 1.681 1.00 0.00 N ATOM 765 CA HIS A 48 -6.818 4.209 0.932 1.00 0.00 C ATOM 766 C HIS A 48 -6.902 4.523 -0.574 1.00 0.00 C ATOM 767 O HIS A 48 -7.373 5.586 -0.943 1.00 0.00 O ATOM 768 CB HIS A 48 -8.213 3.882 1.476 1.00 0.00 C ATOM 769 CG HIS A 48 -8.504 2.420 1.282 1.00 0.00 C ATOM 770 ND1 HIS A 48 -8.111 1.464 2.204 1.00 0.00 N ATOM 771 CD2 HIS A 48 -9.143 1.735 0.277 1.00 0.00 C ATOM 772 CE1 HIS A 48 -8.514 0.268 1.742 1.00 0.00 C ATOM 773 NE2 HIS A 48 -9.148 0.374 0.572 1.00 0.00 N ATOM 0 H HIS A 48 -6.738 6.267 1.458 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.155 3.354 1.067 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.270 4.136 2.534 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.964 4.483 0.963 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.575 2.183 -0.606 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -8.345 -0.667 2.256 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -9.550 -0.380 0.014 1.00 0.00 H new ATOM 781 N PRO A 49 -6.451 3.602 -1.403 1.00 0.00 N ATOM 782 CA PRO A 49 -6.468 3.769 -2.881 1.00 0.00 C ATOM 783 C PRO A 49 -7.856 3.436 -3.445 1.00 0.00 C ATOM 784 O PRO A 49 -8.532 2.540 -2.962 1.00 0.00 O ATOM 785 CB PRO A 49 -5.415 2.775 -3.373 1.00 0.00 C ATOM 786 CG PRO A 49 -5.308 1.695 -2.289 1.00 0.00 C ATOM 787 CD PRO A 49 -5.872 2.292 -0.993 1.00 0.00 C ATOM 0 HA PRO A 49 -6.255 4.790 -3.198 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.707 2.340 -4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -4.455 3.269 -3.527 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.867 0.805 -2.577 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.271 1.390 -2.152 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.630 1.643 -0.555 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -5.091 2.421 -0.243 1.00 0.00 H new ATOM 795 N ASN A 50 -8.266 4.159 -4.464 1.00 0.00 N ATOM 796 CA ASN A 50 -9.600 3.934 -5.110 1.00 0.00 C ATOM 797 C ASN A 50 -9.587 2.652 -5.959 1.00 0.00 C ATOM 798 O ASN A 50 -8.537 2.202 -6.391 1.00 0.00 O ATOM 799 CB ASN A 50 -9.971 5.145 -5.983 1.00 0.00 C ATOM 800 CG ASN A 50 -9.149 5.185 -7.280 1.00 0.00 C ATOM 801 OD1 ASN A 50 -8.073 5.746 -7.314 1.00 0.00 O ATOM 802 ND2 ASN A 50 -9.606 4.612 -8.361 1.00 0.00 N ATOM 0 H ASN A 50 -7.719 4.911 -4.883 1.00 0.00 H new ATOM 0 HA ASN A 50 -10.348 3.816 -4.326 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.033 5.106 -6.226 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -9.806 6.064 -5.420 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -9.060 4.639 -9.222 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -10.509 4.138 -8.344 1.00 0.00 H new ATOM 809 N ALA A 51 -10.747 2.077 -6.196 1.00 0.00 N ATOM 810 CA ALA A 51 -10.857 0.837 -7.009 1.00 0.00 C ATOM 811 C ALA A 51 -10.522 1.154 -8.470 1.00 0.00 C ATOM 812 O ALA A 51 -11.118 2.024 -9.080 1.00 0.00 O ATOM 813 CB ALA A 51 -12.256 0.226 -6.925 1.00 0.00 C ATOM 0 H ALA A 51 -11.638 2.431 -5.848 1.00 0.00 H new ATOM 0 HA ALA A 51 -10.151 0.109 -6.610 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -12.295 -0.678 -7.533 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -12.483 -0.023 -5.888 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -12.989 0.943 -7.294 1.00 0.00 H new ATOM 819 N VAL A 52 -9.564 0.424 -8.982 1.00 0.00 N ATOM 820 CA VAL A 52 -9.054 0.540 -10.387 1.00 0.00 C ATOM 821 C VAL A 52 -8.488 1.947 -10.660 1.00 0.00 C ATOM 822 O VAL A 52 -9.218 2.921 -10.759 1.00 0.00 O ATOM 823 CB VAL A 52 -10.168 0.200 -11.387 1.00 0.00 C ATOM 824 CG1 VAL A 52 -9.607 0.088 -12.809 1.00 0.00 C ATOM 825 CG2 VAL A 52 -10.841 -1.127 -11.018 1.00 0.00 C ATOM 0 H VAL A 52 -9.083 -0.297 -8.444 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.241 -0.175 -10.513 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.901 1.006 -11.347 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.414 -0.154 -13.501 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.154 1.037 -13.097 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.853 -0.699 -12.842 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.627 -1.349 -11.739 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.100 -1.927 -11.031 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.275 -1.050 -10.021 1.00 0.00 H new ATOM 835 N ALA A 53 -7.183 2.039 -10.783 1.00 0.00 N ATOM 836 CA ALA A 53 -6.488 3.338 -11.052 1.00 0.00 C ATOM 837 C ALA A 53 -5.325 3.108 -12.038 1.00 0.00 C ATOM 838 O ALA A 53 -4.161 3.305 -11.727 1.00 0.00 O ATOM 839 CB ALA A 53 -6.008 3.930 -9.719 1.00 0.00 C ATOM 0 H ALA A 53 -6.553 1.241 -10.705 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.170 4.052 -11.514 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.500 4.877 -9.903 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.865 4.099 -9.066 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -5.318 3.235 -9.240 1.00 0.00 H new ATOM 845 N ALA A 54 -5.661 2.682 -13.237 1.00 0.00 N ATOM 846 CA ALA A 54 -4.658 2.407 -14.308 1.00 0.00 C ATOM 847 C ALA A 54 -4.402 3.654 -15.169 1.00 0.00 C ATOM 848 O ALA A 54 -5.329 4.360 -15.527 1.00 0.00 O ATOM 849 CB ALA A 54 -5.140 1.252 -15.194 1.00 0.00 C ATOM 0 H ALA A 54 -6.625 2.509 -13.521 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.720 2.130 -13.827 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.402 1.058 -15.973 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.270 0.357 -14.586 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.091 1.519 -15.654 1.00 0.00 H new ATOM 855 N GLY A 55 -3.153 3.910 -15.493 1.00 0.00 N ATOM 856 CA GLY A 55 -2.772 5.090 -16.330 1.00 0.00 C ATOM 857 C GLY A 55 -2.340 6.263 -15.443 1.00 0.00 C ATOM 858 O GLY A 55 -3.040 7.256 -15.363 1.00 0.00 O ATOM 0 H GLY A 55 -2.364 3.333 -15.202 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -1.959 4.818 -17.004 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.615 5.389 -16.952 1.00 0.00 H new ATOM 862 N LEU A 56 -1.202 6.144 -14.793 1.00 0.00 N ATOM 863 CA LEU A 56 -0.670 7.220 -13.898 1.00 0.00 C ATOM 864 C LEU A 56 0.395 8.069 -14.628 1.00 0.00 C ATOM 865 O LEU A 56 1.365 8.501 -14.025 1.00 0.00 O ATOM 866 CB LEU A 56 -0.097 6.535 -12.644 1.00 0.00 C ATOM 867 CG LEU A 56 -0.827 7.029 -11.393 1.00 0.00 C ATOM 868 CD1 LEU A 56 -0.521 6.104 -10.211 1.00 0.00 C ATOM 869 CD2 LEU A 56 -0.381 8.454 -11.047 1.00 0.00 C ATOM 0 H LEU A 56 -0.605 5.319 -14.850 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.463 7.910 -13.611 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.201 5.454 -12.732 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.969 6.747 -12.560 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.899 7.026 -11.592 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.044 6.462 -9.324 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.853 5.093 -10.445 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.552 6.098 -10.022 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.908 8.794 -10.155 1.00 0.00 H new ATOM 0 HD22 LEU A 56 0.693 8.464 -10.860 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.610 9.119 -11.879 1.00 0.00 H new ATOM 881 N ARG A 57 0.225 8.316 -15.910 1.00 0.00 N ATOM 882 CA ARG A 57 1.200 9.131 -16.706 1.00 0.00 C ATOM 883 C ARG A 57 1.048 10.631 -16.403 1.00 0.00 C ATOM 884 O ARG A 57 2.044 11.322 -16.273 1.00 0.00 O ATOM 885 CB ARG A 57 0.978 8.875 -18.201 1.00 0.00 C ATOM 886 CG ARG A 57 1.200 7.389 -18.505 1.00 0.00 C ATOM 887 CD ARG A 57 0.066 6.842 -19.379 1.00 0.00 C ATOM 888 NE ARG A 57 0.301 7.201 -20.809 1.00 0.00 N ATOM 889 CZ ARG A 57 -0.590 6.905 -21.718 1.00 0.00 C ATOM 890 NH1 ARG A 57 -0.635 5.694 -22.213 1.00 0.00 N ATOM 891 NH2 ARG A 57 -1.428 7.826 -22.123 1.00 0.00 N ATOM 0 H ARG A 57 -0.571 7.976 -16.449 1.00 0.00 H new ATOM 0 HA ARG A 57 2.210 8.832 -16.426 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -0.033 9.168 -18.485 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.663 9.484 -18.791 1.00 0.00 H new ATOM 0 HG2 ARG A 57 2.155 7.255 -19.013 1.00 0.00 H new ATOM 0 HG3 ARG A 57 1.253 6.826 -17.573 1.00 0.00 H new ATOM 0 HD2 ARG A 57 0.005 5.759 -19.273 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -0.889 7.249 -19.046 1.00 0.00 H new ATOM 0 HE ARG A 57 1.161 7.679 -21.078 1.00 0.00 H new ATOM 0 HH11 ARG A 57 0.024 4.986 -21.889 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.329 5.459 -22.923 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -1.382 8.766 -21.729 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -2.127 7.604 -22.832 1.00 0.00 H new ATOM 905 N LEU A 58 -0.174 11.117 -16.295 1.00 0.00 N ATOM 906 CA LEU A 58 -0.470 12.558 -16.002 1.00 0.00 C ATOM 907 C LEU A 58 0.156 13.482 -17.067 1.00 0.00 C ATOM 908 O LEU A 58 0.700 14.529 -16.753 1.00 0.00 O ATOM 909 CB LEU A 58 0.027 12.878 -14.584 1.00 0.00 C ATOM 910 CG LEU A 58 -1.128 12.776 -13.584 1.00 0.00 C ATOM 911 CD1 LEU A 58 -0.602 12.237 -12.253 1.00 0.00 C ATOM 912 CD2 LEU A 58 -1.745 14.161 -13.364 1.00 0.00 C ATOM 0 H LEU A 58 -1.011 10.544 -16.404 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.545 12.736 -16.045 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.822 12.186 -14.305 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.453 13.881 -14.558 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.888 12.101 -13.978 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -1.423 12.164 -11.540 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.166 11.250 -12.407 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.159 12.913 -11.862 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.567 14.084 -12.652 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.987 14.839 -12.972 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.121 14.546 -14.312 1.00 0.00 H new ATOM 924 N GLN A 59 0.063 13.075 -18.318 1.00 0.00 N ATOM 925 CA GLN A 59 0.602 13.821 -19.502 1.00 0.00 C ATOM 926 C GLN A 59 2.134 13.688 -19.597 1.00 0.00 C ATOM 927 O GLN A 59 2.585 13.203 -20.621 1.00 0.00 O ATOM 928 CB GLN A 59 0.166 15.294 -19.462 1.00 0.00 C ATOM 929 CG GLN A 59 0.298 15.930 -20.850 1.00 0.00 C ATOM 930 CD GLN A 59 -0.876 16.880 -21.109 1.00 0.00 C ATOM 931 OE1 GLN A 59 -0.833 18.033 -20.730 1.00 0.00 O ATOM 932 NE2 GLN A 59 -1.936 16.451 -21.740 1.00 0.00 N ATOM 0 H GLN A 59 -0.395 12.200 -18.574 1.00 0.00 H new ATOM 0 HA GLN A 59 0.182 13.373 -20.403 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -0.866 15.365 -19.120 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.778 15.841 -18.745 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.239 16.475 -20.920 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.322 15.153 -21.614 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -1.981 15.484 -22.062 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -2.718 17.083 -21.911 1.00 0.00 H new TER 941 GLN A 59