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 162:sc= -4.19! (180deg=-4.28) USER MOD Set 1.2: A 45 HIS : no HD1:sc= -2.9! C(o=-7.1!,f=-6.9!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 150:sc= 1.21 (180deg=0) USER MOD Set 2.2: A 31 SER OG : rot 180:sc= 1.07 USER MOD Single : A 1 MET N :NH3+ 166:sc= 0.67 (180deg=0.535) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0181 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00977 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0286 USER MOD Single : A 18 SER OG : rot 180:sc= -4.06! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.15 X(o=0.15,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.873 K(o=-0.87,f=-6.1!) USER MOD Single : A 28 TYR OH : 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= -0.878 USER MOD Single : A 37 LYS NZ :NH3+ 164:sc= -0.018 (180deg=-0.201) USER MOD Single : A 39 MET CE :methyl -147:sc= -5.04! (180deg=-6.96!) USER MOD Single : A 46 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.1) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc=-0.000594 X(o=-0.00059,f=-0.42) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.0229 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.346 13.363 2.541 1.00 0.00 N ATOM 2 CA MET A 1 -1.083 11.899 2.695 1.00 0.00 C ATOM 3 C MET A 1 -0.818 11.201 1.343 1.00 0.00 C ATOM 4 O MET A 1 -0.992 10.000 1.243 1.00 0.00 O ATOM 5 CB MET A 1 -2.272 11.265 3.432 1.00 0.00 C ATOM 6 CG MET A 1 -1.800 10.731 4.785 1.00 0.00 C ATOM 7 SD MET A 1 -0.776 9.261 4.521 1.00 0.00 S ATOM 8 CE MET A 1 0.802 9.921 5.114 1.00 0.00 C ATOM 0 H1 MET A 1 -1.746 13.739 3.424 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.455 13.855 2.328 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.020 13.515 1.763 1.00 0.00 H new ATOM 0 HA MET A 1 -0.172 11.765 3.278 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.062 12.003 3.574 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.695 10.456 2.836 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.230 11.496 5.312 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.657 10.484 5.411 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.481 9.097 5.334 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.241 10.558 4.347 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.635 10.505 6.019 1.00 0.00 H new ATOM 20 N LYS A 2 -0.401 11.916 0.313 1.00 0.00 N ATOM 21 CA LYS A 2 -0.126 11.299 -1.029 1.00 0.00 C ATOM 22 C LYS A 2 0.878 10.136 -0.952 1.00 0.00 C ATOM 23 O LYS A 2 1.685 10.036 -0.045 1.00 0.00 O ATOM 24 CB LYS A 2 0.394 12.349 -2.021 1.00 0.00 C ATOM 25 CG LYS A 2 -0.733 13.308 -2.427 1.00 0.00 C ATOM 26 CD LYS A 2 -0.538 13.766 -3.877 1.00 0.00 C ATOM 27 CE LYS A 2 -1.626 14.774 -4.265 1.00 0.00 C ATOM 28 NZ LYS A 2 -1.265 15.451 -5.545 1.00 0.00 N ATOM 0 H LYS A 2 -0.238 12.922 0.352 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.078 10.900 -1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.212 12.910 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.796 11.855 -2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.698 12.813 -2.320 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.743 14.172 -1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.446 14.220 -3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.574 12.906 -4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.584 14.264 -4.372 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.745 15.514 -3.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.009 16.132 -5.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.361 15.952 -5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.173 14.741 -6.299 1.00 0.00 H new ATOM 42 N LEU A 3 0.799 9.267 -1.933 1.00 0.00 N ATOM 43 CA LEU A 3 1.678 8.056 -2.061 1.00 0.00 C ATOM 44 C LEU A 3 3.158 8.378 -1.804 1.00 0.00 C ATOM 45 O LEU A 3 3.824 7.651 -1.087 1.00 0.00 O ATOM 46 CB LEU A 3 1.562 7.518 -3.492 1.00 0.00 C ATOM 47 CG LEU A 3 1.298 6.010 -3.537 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.496 5.533 -4.976 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.268 5.241 -2.631 1.00 0.00 C ATOM 0 H LEU A 3 0.123 9.354 -2.692 1.00 0.00 H new ATOM 0 HA LEU A 3 1.348 7.330 -1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.755 8.039 -4.008 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.482 7.738 -4.034 1.00 0.00 H new ATOM 0 HG LEU A 3 0.282 5.824 -3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.313 4.460 -5.032 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.799 6.055 -5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.518 5.744 -5.292 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.051 4.174 -2.688 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.292 5.421 -2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.151 5.580 -1.602 1.00 0.00 H new ATOM 61 N ASP A 4 3.641 9.451 -2.394 1.00 0.00 N ATOM 62 CA ASP A 4 5.064 9.892 -2.245 1.00 0.00 C ATOM 63 C ASP A 4 5.458 10.038 -0.767 1.00 0.00 C ATOM 64 O ASP A 4 6.480 9.507 -0.361 1.00 0.00 O ATOM 65 CB ASP A 4 5.261 11.230 -2.973 1.00 0.00 C ATOM 66 CG ASP A 4 6.549 11.221 -3.805 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.625 11.109 -3.229 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.439 11.331 -5.017 1.00 0.00 O ATOM 0 H ASP A 4 3.083 10.059 -2.994 1.00 0.00 H new ATOM 0 HA ASP A 4 5.706 9.130 -2.686 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.407 11.424 -3.622 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.300 12.041 -2.246 1.00 0.00 H new ATOM 73 N GLU A 5 4.669 10.739 0.020 1.00 0.00 N ATOM 74 CA GLU A 5 4.973 10.934 1.468 1.00 0.00 C ATOM 75 C GLU A 5 4.886 9.613 2.240 1.00 0.00 C ATOM 76 O GLU A 5 5.750 9.340 3.052 1.00 0.00 O ATOM 77 CB GLU A 5 4.059 12.034 2.006 1.00 0.00 C ATOM 78 CG GLU A 5 2.709 11.560 2.545 1.00 0.00 C ATOM 79 CD GLU A 5 1.878 12.784 2.946 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.448 13.511 2.062 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.673 12.982 4.133 1.00 0.00 O ATOM 0 H GLU A 5 3.810 11.191 -0.293 1.00 0.00 H new ATOM 0 HA GLU A 5 6.004 11.261 1.605 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.584 12.562 2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.880 12.756 1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.183 10.979 1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.855 10.905 3.404 1.00 0.00 H new ATOM 88 N ILE A 6 3.874 8.816 1.980 1.00 0.00 N ATOM 89 CA ILE A 6 3.674 7.490 2.649 1.00 0.00 C ATOM 90 C ILE A 6 4.894 6.593 2.383 1.00 0.00 C ATOM 91 O ILE A 6 5.242 5.785 3.226 1.00 0.00 O ATOM 92 CB ILE A 6 2.397 6.853 2.084 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.217 7.761 2.432 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.144 5.456 2.667 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.080 7.137 1.931 1.00 0.00 C ATOM 0 H ILE A 6 3.148 9.043 1.301 1.00 0.00 H new ATOM 0 HA ILE A 6 3.570 7.614 3.727 1.00 0.00 H new ATOM 0 HB ILE A 6 2.513 6.744 1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.167 7.910 3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.357 8.743 1.981 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.230 5.043 2.239 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.984 4.804 2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.038 5.527 3.749 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.918 7.788 2.182 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.029 7.011 0.849 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.222 6.165 2.403 1.00 0.00 H new ATOM 107 N ALA A 7 5.531 6.741 1.239 1.00 0.00 N ATOM 108 CA ALA A 7 6.731 5.917 0.905 1.00 0.00 C ATOM 109 C ALA A 7 7.860 6.336 1.856 1.00 0.00 C ATOM 110 O ALA A 7 8.536 5.485 2.401 1.00 0.00 O ATOM 111 CB ALA A 7 7.141 6.140 -0.556 1.00 0.00 C ATOM 0 H ALA A 7 5.261 7.409 0.517 1.00 0.00 H new ATOM 0 HA ALA A 7 6.513 4.856 1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.017 5.533 -0.785 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.319 5.853 -1.212 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.379 7.192 -0.711 1.00 0.00 H new ATOM 117 N ARG A 8 8.041 7.623 2.060 1.00 0.00 N ATOM 118 CA ARG A 8 9.104 8.141 2.980 1.00 0.00 C ATOM 119 C ARG A 8 8.697 7.823 4.426 1.00 0.00 C ATOM 120 O ARG A 8 9.501 7.329 5.195 1.00 0.00 O ATOM 121 CB ARG A 8 9.269 9.660 2.830 1.00 0.00 C ATOM 122 CG ARG A 8 9.451 10.044 1.359 1.00 0.00 C ATOM 123 CD ARG A 8 10.591 11.053 1.220 1.00 0.00 C ATOM 124 NE ARG A 8 10.786 11.367 -0.222 1.00 0.00 N ATOM 125 CZ ARG A 8 11.743 10.797 -0.905 1.00 0.00 C ATOM 126 NH1 ARG A 8 11.539 9.621 -1.441 1.00 0.00 N ATOM 127 NH2 ARG A 8 12.887 11.409 -1.048 1.00 0.00 N ATOM 0 H ARG A 8 7.482 8.351 1.615 1.00 0.00 H new ATOM 0 HA ARG A 8 10.051 7.664 2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.395 10.167 3.238 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.130 9.996 3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.667 9.155 0.766 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.527 10.471 0.969 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.359 11.962 1.775 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.509 10.645 1.644 1.00 0.00 H new ATOM 0 HE ARG A 8 10.166 12.034 -0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.638 9.157 -1.324 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.281 9.169 -1.976 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.030 12.327 -0.628 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.638 10.969 -1.580 1.00 0.00 H new ATOM 141 N LEU A 9 7.458 8.104 4.770 1.00 0.00 N ATOM 142 CA LEU A 9 6.892 7.852 6.133 1.00 0.00 C ATOM 143 C LEU A 9 7.023 6.360 6.476 1.00 0.00 C ATOM 144 O LEU A 9 7.361 6.006 7.591 1.00 0.00 O ATOM 145 CB LEU A 9 5.406 8.238 6.105 1.00 0.00 C ATOM 146 CG LEU A 9 5.113 9.452 6.991 1.00 0.00 C ATOM 147 CD1 LEU A 9 5.812 10.702 6.447 1.00 0.00 C ATOM 148 CD2 LEU A 9 3.605 9.700 6.991 1.00 0.00 C ATOM 0 H LEU A 9 6.786 8.519 4.124 1.00 0.00 H new ATOM 0 HA LEU A 9 7.427 8.437 6.881 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.107 8.457 5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.805 7.392 6.439 1.00 0.00 H new ATOM 0 HG LEU A 9 5.479 9.252 7.998 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.590 11.552 7.092 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.889 10.535 6.424 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.455 10.909 5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.378 10.562 7.618 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.268 9.893 5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.092 8.822 7.382 1.00 0.00 H new ATOM 160 N ALA A 10 6.758 5.505 5.516 1.00 0.00 N ATOM 161 CA ALA A 10 6.846 4.026 5.705 1.00 0.00 C ATOM 162 C ALA A 10 8.311 3.571 5.643 1.00 0.00 C ATOM 163 O ALA A 10 8.737 2.756 6.443 1.00 0.00 O ATOM 164 CB ALA A 10 6.070 3.348 4.579 1.00 0.00 C ATOM 0 H ALA A 10 6.475 5.785 4.577 1.00 0.00 H new ATOM 0 HA ALA A 10 6.431 3.758 6.676 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.123 2.266 4.701 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.028 3.666 4.612 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.504 3.627 3.619 1.00 0.00 H new ATOM 170 N GLY A 11 9.058 4.100 4.701 1.00 0.00 N ATOM 171 CA GLY A 11 10.498 3.756 4.515 1.00 0.00 C ATOM 172 C GLY A 11 10.757 3.008 3.200 1.00 0.00 C ATOM 173 O GLY A 11 11.672 2.205 3.147 1.00 0.00 O ATOM 0 H GLY A 11 8.709 4.783 4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.092 4.670 4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.833 3.142 5.351 1.00 0.00 H new ATOM 177 N VAL A 12 9.986 3.262 2.169 1.00 0.00 N ATOM 178 CA VAL A 12 10.169 2.586 0.840 1.00 0.00 C ATOM 179 C VAL A 12 10.068 3.612 -0.308 1.00 0.00 C ATOM 180 O VAL A 12 10.287 4.795 -0.103 1.00 0.00 O ATOM 181 CB VAL A 12 9.186 1.407 0.646 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.173 0.474 1.850 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.743 1.858 0.393 1.00 0.00 C ATOM 0 H VAL A 12 9.215 3.929 2.193 1.00 0.00 H new ATOM 0 HA VAL A 12 11.171 2.156 0.821 1.00 0.00 H new ATOM 0 HB VAL A 12 9.556 0.885 -0.237 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.470 -0.340 1.672 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.171 0.064 2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.869 1.029 2.737 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.105 0.983 0.266 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.391 2.443 1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.706 2.469 -0.509 1.00 0.00 H new ATOM 193 N SER A 13 9.739 3.163 -1.501 1.00 0.00 N ATOM 194 CA SER A 13 9.603 4.052 -2.693 1.00 0.00 C ATOM 195 C SER A 13 8.119 4.272 -3.017 1.00 0.00 C ATOM 196 O SER A 13 7.237 3.601 -2.501 1.00 0.00 O ATOM 197 CB SER A 13 10.316 3.420 -3.896 1.00 0.00 C ATOM 198 OG SER A 13 10.455 4.381 -4.937 1.00 0.00 O ATOM 0 H SER A 13 9.554 2.179 -1.698 1.00 0.00 H new ATOM 0 HA SER A 13 10.062 5.016 -2.473 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.297 3.052 -3.596 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.749 2.561 -4.255 1.00 0.00 H new ATOM 0 HG SER A 13 10.912 3.972 -5.701 1.00 0.00 H new ATOM 204 N ARG A 14 7.878 5.230 -3.884 1.00 0.00 N ATOM 205 CA ARG A 14 6.506 5.615 -4.341 1.00 0.00 C ATOM 206 C ARG A 14 5.654 4.395 -4.722 1.00 0.00 C ATOM 207 O ARG A 14 4.482 4.374 -4.399 1.00 0.00 O ATOM 208 CB ARG A 14 6.641 6.539 -5.557 1.00 0.00 C ATOM 209 CG ARG A 14 5.524 7.583 -5.573 1.00 0.00 C ATOM 210 CD ARG A 14 5.801 8.580 -6.702 1.00 0.00 C ATOM 211 NE ARG A 14 4.527 8.969 -7.369 1.00 0.00 N ATOM 212 CZ ARG A 14 4.545 9.437 -8.587 1.00 0.00 C ATOM 213 NH1 ARG A 14 4.664 8.611 -9.594 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.449 10.726 -8.795 1.00 0.00 N ATOM 0 H ARG A 14 8.618 5.786 -4.313 1.00 0.00 H new ATOM 0 HA ARG A 14 6.001 6.118 -3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.610 7.037 -5.535 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.607 5.949 -6.473 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.558 7.101 -5.723 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.477 8.101 -4.615 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.296 9.465 -6.302 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.480 8.137 -7.430 1.00 0.00 H new ATOM 0 HE ARG A 14 3.641 8.870 -6.874 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.742 7.608 -9.425 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.679 8.970 -10.549 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.360 11.365 -8.005 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.463 11.091 -9.747 1.00 0.00 H new ATOM 228 N THR A 15 6.212 3.409 -5.390 1.00 0.00 N ATOM 229 CA THR A 15 5.425 2.204 -5.788 1.00 0.00 C ATOM 230 C THR A 15 5.472 1.111 -4.720 1.00 0.00 C ATOM 231 O THR A 15 4.448 0.518 -4.453 1.00 0.00 O ATOM 232 CB THR A 15 5.879 1.591 -7.115 1.00 0.00 C ATOM 233 OG1 THR A 15 7.003 2.265 -7.674 1.00 0.00 O ATOM 234 CG2 THR A 15 4.716 1.636 -8.102 1.00 0.00 C ATOM 0 H THR A 15 7.191 3.392 -5.677 1.00 0.00 H new ATOM 0 HA THR A 15 4.406 2.572 -5.905 1.00 0.00 H new ATOM 0 HB THR A 15 6.186 0.564 -6.919 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.255 1.836 -8.518 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.028 1.202 -9.052 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.877 1.068 -7.701 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.412 2.671 -8.259 1.00 0.00 H new ATOM 242 N THR A 16 6.606 0.841 -4.118 1.00 0.00 N ATOM 243 CA THR A 16 6.690 -0.222 -3.064 1.00 0.00 C ATOM 244 C THR A 16 5.687 0.091 -1.956 1.00 0.00 C ATOM 245 O THR A 16 5.028 -0.795 -1.447 1.00 0.00 O ATOM 246 CB THR A 16 8.078 -0.368 -2.440 1.00 0.00 C ATOM 247 OG1 THR A 16 9.109 0.052 -3.327 1.00 0.00 O ATOM 248 CG2 THR A 16 8.310 -1.831 -2.083 1.00 0.00 C ATOM 0 H THR A 16 7.487 1.317 -4.314 1.00 0.00 H new ATOM 0 HA THR A 16 6.465 -1.166 -3.561 1.00 0.00 H new ATOM 0 HB THR A 16 8.113 0.265 -1.554 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.980 -0.055 -2.891 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.298 -1.944 -1.637 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.551 -2.157 -1.371 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.247 -2.440 -2.985 1.00 0.00 H new ATOM 256 N ALA A 17 5.575 1.348 -1.611 1.00 0.00 N ATOM 257 CA ALA A 17 4.614 1.772 -0.554 1.00 0.00 C ATOM 258 C ALA A 17 3.223 1.567 -1.165 1.00 0.00 C ATOM 259 O ALA A 17 2.332 1.096 -0.488 1.00 0.00 O ATOM 260 CB ALA A 17 4.897 3.221 -0.150 1.00 0.00 C ATOM 0 H ALA A 17 6.117 2.107 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 17 4.699 1.195 0.367 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.192 3.527 0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.914 3.300 0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.787 3.869 -1.019 1.00 0.00 H new ATOM 266 N SER A 18 3.083 1.895 -2.435 1.00 0.00 N ATOM 267 CA SER A 18 1.817 1.743 -3.221 1.00 0.00 C ATOM 268 C SER A 18 1.327 0.288 -3.131 1.00 0.00 C ATOM 269 O SER A 18 0.132 0.043 -3.110 1.00 0.00 O ATOM 270 CB SER A 18 2.147 2.061 -4.683 1.00 0.00 C ATOM 271 OG SER A 18 1.038 2.664 -5.322 1.00 0.00 O ATOM 0 H SER A 18 3.848 2.286 -2.985 1.00 0.00 H new ATOM 0 HA SER A 18 1.044 2.407 -2.834 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.008 2.727 -4.731 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.423 1.146 -5.207 1.00 0.00 H new ATOM 0 HG SER A 18 1.266 2.862 -6.254 1.00 0.00 H new ATOM 277 N TYR A 19 2.256 -0.649 -3.069 1.00 0.00 N ATOM 278 CA TYR A 19 1.952 -2.105 -2.966 1.00 0.00 C ATOM 279 C TYR A 19 1.122 -2.284 -1.698 1.00 0.00 C ATOM 280 O TYR A 19 0.047 -2.854 -1.713 1.00 0.00 O ATOM 281 CB TYR A 19 3.246 -2.902 -2.758 1.00 0.00 C ATOM 282 CG TYR A 19 4.227 -2.816 -3.913 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.904 -2.170 -5.115 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.489 -3.405 -3.767 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.830 -2.111 -6.160 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.416 -3.346 -4.812 1.00 0.00 C ATOM 287 CZ TYR A 19 6.091 -2.700 -6.011 1.00 0.00 C ATOM 288 OH TYR A 19 7.010 -2.647 -7.038 1.00 0.00 O ATOM 0 H TYR A 19 3.255 -0.442 -3.087 1.00 0.00 H new ATOM 0 HA TYR A 19 1.445 -2.447 -3.869 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.737 -2.545 -1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.991 -3.948 -2.591 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.932 -1.715 -5.234 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.747 -3.906 -2.845 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.573 -1.611 -7.082 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.388 -3.801 -4.694 1.00 0.00 H new ATOM 0 HH TYR A 19 7.832 -3.105 -6.765 1.00 0.00 H new ATOM 298 N VAL A 20 1.675 -1.773 -0.624 1.00 0.00 N ATOM 299 CA VAL A 20 1.048 -1.834 0.721 1.00 0.00 C ATOM 300 C VAL A 20 -0.292 -1.082 0.810 1.00 0.00 C ATOM 301 O VAL A 20 -1.224 -1.605 1.393 1.00 0.00 O ATOM 302 CB VAL A 20 2.052 -1.284 1.739 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.378 -0.925 3.064 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.140 -2.333 1.994 1.00 0.00 C ATOM 0 H VAL A 20 2.577 -1.296 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 20 0.806 -2.875 0.936 1.00 0.00 H new ATOM 0 HB VAL A 20 2.487 -0.374 1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.124 -0.539 3.759 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.616 -0.165 2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.913 -1.815 3.489 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.857 -1.945 2.718 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.684 -3.242 2.386 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.654 -2.558 1.060 1.00 0.00 H new ATOM 314 N ILE A 21 -0.382 0.112 0.259 1.00 0.00 N ATOM 315 CA ILE A 21 -1.628 0.946 0.290 1.00 0.00 C ATOM 316 C ILE A 21 -2.839 0.172 -0.248 1.00 0.00 C ATOM 317 O ILE A 21 -3.915 0.220 0.321 1.00 0.00 O ATOM 318 CB ILE A 21 -1.441 2.220 -0.541 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.091 2.861 -0.199 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.574 3.195 -0.223 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.054 4.376 -0.417 1.00 0.00 C ATOM 0 H ILE A 21 0.394 0.557 -0.231 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.815 1.207 1.332 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.460 1.975 -1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.149 2.647 0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.686 2.397 -0.807 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.447 4.104 -0.811 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.531 2.734 -0.469 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.553 3.443 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.933 4.757 -0.154 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.262 4.598 -1.464 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.807 4.852 0.211 1.00 0.00 H new ATOM 333 N ASN A 22 -2.641 -0.528 -1.338 1.00 0.00 N ATOM 334 CA ASN A 22 -3.714 -1.336 -1.990 1.00 0.00 C ATOM 335 C ASN A 22 -3.834 -2.750 -1.389 1.00 0.00 C ATOM 336 O ASN A 22 -4.712 -3.489 -1.797 1.00 0.00 O ATOM 337 CB ASN A 22 -3.344 -1.463 -3.470 1.00 0.00 C ATOM 338 CG ASN A 22 -3.652 -0.167 -4.224 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.779 0.071 -4.608 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.691 0.686 -4.462 1.00 0.00 N ATOM 0 H ASN A 22 -1.743 -0.572 -1.819 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.671 -0.838 -1.838 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.284 -1.700 -3.565 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.897 -2.289 -3.918 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.889 1.549 -4.969 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.743 0.489 -4.141 1.00 0.00 H new ATOM 347 N GLY A 23 -2.982 -3.134 -0.460 1.00 0.00 N ATOM 348 CA GLY A 23 -3.033 -4.500 0.155 1.00 0.00 C ATOM 349 C GLY A 23 -2.403 -5.507 -0.820 1.00 0.00 C ATOM 350 O GLY A 23 -2.777 -6.664 -0.836 1.00 0.00 O ATOM 0 H GLY A 23 -2.237 -2.540 -0.096 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.496 -4.507 1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.065 -4.778 0.371 1.00 0.00 H new ATOM 354 N LYS A 24 -1.461 -5.061 -1.623 1.00 0.00 N ATOM 355 CA LYS A 24 -0.756 -5.909 -2.626 1.00 0.00 C ATOM 356 C LYS A 24 0.657 -6.315 -2.187 1.00 0.00 C ATOM 357 O LYS A 24 1.365 -6.916 -2.977 1.00 0.00 O ATOM 358 CB LYS A 24 -0.639 -5.081 -3.896 1.00 0.00 C ATOM 359 CG LYS A 24 -1.709 -5.477 -4.914 1.00 0.00 C ATOM 360 CD LYS A 24 -2.617 -4.276 -5.176 1.00 0.00 C ATOM 361 CE LYS A 24 -3.469 -4.516 -6.425 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.751 -3.215 -7.101 1.00 0.00 N ATOM 0 H LYS A 24 -1.142 -4.092 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.325 -6.829 -2.760 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.737 -4.023 -3.654 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.350 -5.217 -4.333 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.242 -5.805 -5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.294 -6.316 -4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.263 -4.105 -4.315 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.014 -3.377 -5.306 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.948 -5.186 -7.109 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.404 -5.004 -6.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.330 -3.383 -7.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.265 -2.589 -6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.855 -2.766 -7.377 1.00 0.00 H new ATOM 376 N ALA A 25 1.065 -6.004 -0.977 1.00 0.00 N ATOM 377 CA ALA A 25 2.429 -6.361 -0.469 1.00 0.00 C ATOM 378 C ALA A 25 2.790 -7.815 -0.808 1.00 0.00 C ATOM 379 O ALA A 25 3.880 -8.073 -1.290 1.00 0.00 O ATOM 380 CB ALA A 25 2.484 -6.145 1.045 1.00 0.00 C ATOM 0 H ALA A 25 0.489 -5.502 -0.301 1.00 0.00 H new ATOM 0 HA ALA A 25 3.157 -5.715 -0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.476 -6.405 1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.275 -5.099 1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.740 -6.777 1.530 1.00 0.00 H new ATOM 386 N LYS A 26 1.885 -8.737 -0.565 1.00 0.00 N ATOM 387 CA LYS A 26 2.101 -10.178 -0.853 1.00 0.00 C ATOM 388 C LYS A 26 2.194 -10.392 -2.373 1.00 0.00 C ATOM 389 O LYS A 26 3.004 -11.182 -2.821 1.00 0.00 O ATOM 390 CB LYS A 26 0.923 -10.988 -0.295 1.00 0.00 C ATOM 391 CG LYS A 26 0.755 -10.805 1.219 1.00 0.00 C ATOM 392 CD LYS A 26 2.025 -11.228 1.964 1.00 0.00 C ATOM 393 CE LYS A 26 1.703 -12.278 3.035 1.00 0.00 C ATOM 394 NZ LYS A 26 2.795 -13.294 3.121 1.00 0.00 N ATOM 0 H LYS A 26 0.971 -8.531 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 26 3.028 -10.508 -0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.005 -10.685 -0.799 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.074 -12.045 -0.516 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.529 -9.762 1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.091 -11.396 1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.749 -11.633 1.257 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.487 -10.357 2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.575 -11.791 4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.759 -12.770 2.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.853 -13.660 4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.593 -14.077 2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.701 -12.853 2.863 1.00 0.00 H new ATOM 408 N GLN A 27 1.384 -9.698 -3.149 1.00 0.00 N ATOM 409 CA GLN A 27 1.386 -9.820 -4.646 1.00 0.00 C ATOM 410 C GLN A 27 2.755 -9.479 -5.244 1.00 0.00 C ATOM 411 O GLN A 27 3.211 -10.145 -6.155 1.00 0.00 O ATOM 412 CB GLN A 27 0.434 -8.803 -5.288 1.00 0.00 C ATOM 413 CG GLN A 27 -0.967 -8.876 -4.687 1.00 0.00 C ATOM 414 CD GLN A 27 -2.022 -8.927 -5.796 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.822 -8.024 -5.942 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.068 -9.956 -6.597 1.00 0.00 N ATOM 0 H GLN A 27 0.700 -9.031 -2.791 1.00 0.00 H new ATOM 0 HA GLN A 27 1.096 -10.852 -4.846 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.834 -7.798 -5.155 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.378 -8.985 -6.361 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.052 -9.759 -4.054 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.142 -8.009 -4.050 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.402 -10.720 -6.484 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.770 -9.996 -7.336 1.00 0.00 H new ATOM 425 N TYR A 28 3.374 -8.439 -4.738 1.00 0.00 N ATOM 426 CA TYR A 28 4.693 -7.975 -5.233 1.00 0.00 C ATOM 427 C TYR A 28 5.843 -8.747 -4.572 1.00 0.00 C ATOM 428 O TYR A 28 6.137 -9.848 -5.002 1.00 0.00 O ATOM 429 CB TYR A 28 4.690 -6.460 -4.982 1.00 0.00 C ATOM 430 CG TYR A 28 3.644 -5.816 -5.867 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.793 -5.841 -7.258 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.522 -5.194 -5.306 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.833 -5.251 -8.086 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.562 -4.602 -6.136 1.00 0.00 C ATOM 435 CZ TYR A 28 1.715 -4.629 -7.525 1.00 0.00 C ATOM 436 OH TYR A 28 0.763 -4.045 -8.336 1.00 0.00 O ATOM 0 H TYR A 28 2.998 -7.878 -3.974 1.00 0.00 H new ATOM 0 HA TYR A 28 4.855 -8.170 -6.293 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.476 -6.252 -3.934 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.673 -6.041 -5.195 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.656 -6.320 -7.696 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.397 -5.171 -4.234 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.956 -5.276 -9.159 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.698 -4.122 -5.700 1.00 0.00 H new ATOM 0 HH TYR A 28 0.053 -3.660 -7.782 1.00 0.00 H new ATOM 446 N ARG A 29 6.480 -8.196 -3.564 1.00 0.00 N ATOM 447 CA ARG A 29 7.611 -8.880 -2.869 1.00 0.00 C ATOM 448 C ARG A 29 7.910 -8.243 -1.506 1.00 0.00 C ATOM 449 O ARG A 29 9.053 -8.050 -1.122 1.00 0.00 O ATOM 450 CB ARG A 29 8.833 -8.916 -3.797 1.00 0.00 C ATOM 451 CG ARG A 29 9.231 -7.501 -4.244 1.00 0.00 C ATOM 452 CD ARG A 29 9.892 -7.551 -5.624 1.00 0.00 C ATOM 453 NE ARG A 29 11.272 -8.108 -5.504 1.00 0.00 N ATOM 454 CZ ARG A 29 12.304 -7.309 -5.442 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.709 -6.861 -4.281 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.921 -6.965 -6.544 1.00 0.00 N ATOM 0 H ARG A 29 6.254 -7.276 -3.187 1.00 0.00 H new ATOM 0 HA ARG A 29 7.328 -9.909 -2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.670 -9.387 -3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.611 -9.528 -4.671 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.350 -6.861 -4.277 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.917 -7.062 -3.519 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.299 -8.167 -6.299 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.930 -6.551 -6.056 1.00 0.00 H new ATOM 0 HE ARG A 29 11.410 -9.118 -5.470 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.220 -7.136 -3.429 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.514 -6.237 -4.228 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.595 -7.320 -7.443 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.727 -6.342 -6.504 1.00 0.00 H new ATOM 470 N VAL A 30 6.868 -7.933 -0.776 1.00 0.00 N ATOM 471 CA VAL A 30 6.994 -7.320 0.576 1.00 0.00 C ATOM 472 C VAL A 30 6.060 -8.125 1.507 1.00 0.00 C ATOM 473 O VAL A 30 5.252 -7.592 2.238 1.00 0.00 O ATOM 474 CB VAL A 30 6.708 -5.799 0.496 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.152 -5.166 -0.825 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.229 -5.465 0.598 1.00 0.00 C ATOM 0 H VAL A 30 5.905 -8.086 -1.075 1.00 0.00 H new ATOM 0 HA VAL A 30 8.002 -7.377 0.987 1.00 0.00 H new ATOM 0 HB VAL A 30 7.273 -5.404 1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.922 -4.101 -0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.226 -5.304 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.625 -5.642 -1.652 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.095 -4.385 0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.690 -5.946 -0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.840 -5.824 1.551 1.00 0.00 H new ATOM 486 N SER A 31 6.196 -9.433 1.444 1.00 0.00 N ATOM 487 CA SER A 31 5.412 -10.443 2.231 1.00 0.00 C ATOM 488 C SER A 31 5.068 -10.024 3.674 1.00 0.00 C ATOM 489 O SER A 31 3.979 -10.303 4.143 1.00 0.00 O ATOM 490 CB SER A 31 6.186 -11.767 2.189 1.00 0.00 C ATOM 491 OG SER A 31 5.474 -12.798 2.866 1.00 0.00 O ATOM 0 H SER A 31 6.878 -9.871 0.825 1.00 0.00 H new ATOM 0 HA SER A 31 4.433 -10.542 1.762 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.358 -12.059 1.153 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.165 -11.634 2.649 1.00 0.00 H new ATOM 0 HG SER A 31 5.987 -13.632 2.824 1.00 0.00 H new ATOM 497 N ASP A 32 5.979 -9.367 4.348 1.00 0.00 N ATOM 498 CA ASP A 32 5.764 -8.902 5.758 1.00 0.00 C ATOM 499 C ASP A 32 6.722 -7.769 6.142 1.00 0.00 C ATOM 500 O ASP A 32 6.301 -6.832 6.796 1.00 0.00 O ATOM 501 CB ASP A 32 5.904 -10.064 6.747 1.00 0.00 C ATOM 502 CG ASP A 32 4.548 -10.376 7.396 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.099 -9.591 8.219 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.972 -11.400 7.061 1.00 0.00 O ATOM 0 H ASP A 32 6.894 -9.125 3.968 1.00 0.00 H new ATOM 0 HA ASP A 32 4.747 -8.513 5.810 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.280 -10.947 6.230 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.633 -9.810 7.516 1.00 0.00 H new ATOM 509 N LYS A 33 7.971 -7.862 5.740 1.00 0.00 N ATOM 510 CA LYS A 33 9.047 -6.854 6.014 1.00 0.00 C ATOM 511 C LYS A 33 8.513 -5.417 5.918 1.00 0.00 C ATOM 512 O LYS A 33 8.687 -4.628 6.830 1.00 0.00 O ATOM 513 CB LYS A 33 10.143 -7.026 4.960 1.00 0.00 C ATOM 514 CG LYS A 33 10.874 -8.366 5.107 1.00 0.00 C ATOM 515 CD LYS A 33 10.648 -9.219 3.851 1.00 0.00 C ATOM 516 CE LYS A 33 11.917 -9.250 2.990 1.00 0.00 C ATOM 517 NZ LYS A 33 11.583 -9.690 1.602 1.00 0.00 N ATOM 0 H LYS A 33 8.306 -8.656 5.194 1.00 0.00 H new ATOM 0 HA LYS A 33 9.424 -7.017 7.024 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.703 -6.960 3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.860 -6.210 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.940 -8.195 5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.510 -8.895 5.988 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.371 -10.233 4.138 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.818 -8.813 3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.374 -8.261 2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.648 -9.929 3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.449 -9.708 1.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.166 -10.642 1.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.901 -9.026 1.182 1.00 0.00 H new ATOM 531 N THR A 34 7.870 -5.103 4.817 1.00 0.00 N ATOM 532 CA THR A 34 7.292 -3.747 4.592 1.00 0.00 C ATOM 533 C THR A 34 5.814 -3.731 4.999 1.00 0.00 C ATOM 534 O THR A 34 5.300 -2.659 5.221 1.00 0.00 O ATOM 535 CB THR A 34 7.504 -3.311 3.133 1.00 0.00 C ATOM 536 OG1 THR A 34 8.271 -2.118 3.107 1.00 0.00 O ATOM 537 CG2 THR A 34 6.188 -3.076 2.380 1.00 0.00 C ATOM 0 H THR A 34 7.720 -5.753 4.045 1.00 0.00 H new ATOM 0 HA THR A 34 7.809 -3.021 5.220 1.00 0.00 H new ATOM 0 HB THR A 34 8.025 -4.125 2.629 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.101 -2.273 2.609 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.404 -2.771 1.356 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.606 -3.997 2.369 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.618 -2.293 2.880 1.00 0.00 H new ATOM 545 N VAL A 35 5.135 -4.857 5.101 1.00 0.00 N ATOM 546 CA VAL A 35 3.695 -4.865 5.501 1.00 0.00 C ATOM 547 C VAL A 35 3.593 -4.110 6.829 1.00 0.00 C ATOM 548 O VAL A 35 3.055 -3.023 6.862 1.00 0.00 O ATOM 549 CB VAL A 35 3.207 -6.315 5.632 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.755 -6.372 6.097 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.280 -6.984 4.267 1.00 0.00 C ATOM 0 H VAL A 35 5.529 -5.780 4.920 1.00 0.00 H new ATOM 0 HA VAL A 35 3.065 -4.380 4.756 1.00 0.00 H new ATOM 0 HB VAL A 35 3.839 -6.819 6.363 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.440 -7.412 6.180 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.665 -5.887 7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.121 -5.857 5.375 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.936 -8.015 4.348 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.647 -6.444 3.563 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.310 -6.973 3.911 1.00 0.00 H new ATOM 561 N GLU A 36 4.106 -4.653 7.903 1.00 0.00 N ATOM 562 CA GLU A 36 4.033 -3.937 9.219 1.00 0.00 C ATOM 563 C GLU A 36 4.833 -2.610 9.240 1.00 0.00 C ATOM 564 O GLU A 36 4.704 -1.843 10.180 1.00 0.00 O ATOM 565 CB GLU A 36 4.457 -4.878 10.353 1.00 0.00 C ATOM 566 CG GLU A 36 5.883 -5.415 10.145 1.00 0.00 C ATOM 567 CD GLU A 36 5.970 -6.901 10.528 1.00 0.00 C ATOM 568 OE1 GLU A 36 5.690 -7.230 11.673 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.321 -7.697 9.671 1.00 0.00 O ATOM 0 H GLU A 36 4.572 -5.560 7.929 1.00 0.00 H new ATOM 0 HA GLU A 36 2.994 -3.647 9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.403 -4.349 11.304 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.759 -5.713 10.413 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.176 -5.286 9.103 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.585 -4.838 10.747 1.00 0.00 H new ATOM 576 N LYS A 37 5.635 -2.340 8.232 1.00 0.00 N ATOM 577 CA LYS A 37 6.459 -1.092 8.127 1.00 0.00 C ATOM 578 C LYS A 37 5.665 0.007 7.394 1.00 0.00 C ATOM 579 O LYS A 37 5.466 1.103 7.885 1.00 0.00 O ATOM 580 CB LYS A 37 7.698 -1.441 7.291 1.00 0.00 C ATOM 581 CG LYS A 37 8.776 -0.368 7.436 1.00 0.00 C ATOM 582 CD LYS A 37 9.891 -0.613 6.416 1.00 0.00 C ATOM 583 CE LYS A 37 11.065 0.334 6.695 1.00 0.00 C ATOM 584 NZ LYS A 37 11.790 -0.073 7.939 1.00 0.00 N ATOM 0 H LYS A 37 5.755 -2.970 7.439 1.00 0.00 H new ATOM 0 HA LYS A 37 6.728 -0.730 9.119 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.095 -2.406 7.608 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.417 -1.540 6.242 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.342 0.620 7.284 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.185 -0.384 8.446 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.226 -1.649 6.471 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.514 -0.453 5.406 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.752 0.328 5.849 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.698 1.355 6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.719 0.393 7.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.235 0.209 8.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.920 -1.105 7.943 1.00 0.00 H new ATOM 598 N VAL A 38 5.236 -0.331 6.203 1.00 0.00 N ATOM 599 CA VAL A 38 4.457 0.544 5.282 1.00 0.00 C ATOM 600 C VAL A 38 2.958 0.526 5.603 1.00 0.00 C ATOM 601 O VAL A 38 2.345 1.577 5.521 1.00 0.00 O ATOM 602 CB VAL A 38 4.730 0.038 3.855 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.000 0.846 2.786 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.229 0.071 3.547 1.00 0.00 C ATOM 0 H VAL A 38 5.413 -1.255 5.808 1.00 0.00 H new ATOM 0 HA VAL A 38 4.768 1.583 5.394 1.00 0.00 H new ATOM 0 HB VAL A 38 4.354 -0.985 3.825 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.233 0.441 1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.925 0.789 2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.320 1.887 2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.400 -0.291 2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.596 1.094 3.634 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.760 -0.566 4.254 1.00 0.00 H new ATOM 614 N MET A 39 2.377 -0.608 5.957 1.00 0.00 N ATOM 615 CA MET A 39 0.910 -0.655 6.275 1.00 0.00 C ATOM 616 C MET A 39 0.654 0.208 7.509 1.00 0.00 C ATOM 617 O MET A 39 -0.302 0.965 7.537 1.00 0.00 O ATOM 618 CB MET A 39 0.395 -2.071 6.564 1.00 0.00 C ATOM 619 CG MET A 39 0.735 -3.069 5.450 1.00 0.00 C ATOM 620 SD MET A 39 -0.738 -3.390 4.444 1.00 0.00 S ATOM 621 CE MET A 39 0.100 -4.160 3.037 1.00 0.00 C ATOM 0 H MET A 39 2.861 -1.502 6.038 1.00 0.00 H new ATOM 0 HA MET A 39 0.379 -0.289 5.396 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.822 -2.423 7.503 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.686 -2.039 6.698 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.534 -2.672 4.825 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.101 -4.000 5.882 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.435 -3.919 2.118 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.121 -3.784 2.972 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.119 -5.241 3.172 1.00 0.00 H new ATOM 631 N ALA A 40 1.517 0.084 8.495 1.00 0.00 N ATOM 632 CA ALA A 40 1.420 0.865 9.767 1.00 0.00 C ATOM 633 C ALA A 40 1.268 2.366 9.479 1.00 0.00 C ATOM 634 O ALA A 40 0.643 3.048 10.262 1.00 0.00 O ATOM 635 CB ALA A 40 2.692 0.650 10.592 1.00 0.00 C ATOM 0 H ALA A 40 2.313 -0.553 8.464 1.00 0.00 H new ATOM 0 HA ALA A 40 0.544 0.519 10.316 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.624 1.218 11.520 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.801 -0.410 10.822 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.557 0.988 10.022 1.00 0.00 H new ATOM 641 N VAL A 41 1.818 2.862 8.388 1.00 0.00 N ATOM 642 CA VAL A 41 1.731 4.304 8.009 1.00 0.00 C ATOM 643 C VAL A 41 0.444 4.523 7.196 1.00 0.00 C ATOM 644 O VAL A 41 -0.290 5.454 7.462 1.00 0.00 O ATOM 645 CB VAL A 41 3.032 4.655 7.251 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.805 5.097 5.804 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.791 5.752 8.001 1.00 0.00 C ATOM 0 H VAL A 41 2.344 2.296 7.722 1.00 0.00 H new ATOM 0 HA VAL A 41 1.660 4.972 8.867 1.00 0.00 H new ATOM 0 HB VAL A 41 3.615 3.735 7.210 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.764 5.326 5.339 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.316 4.295 5.251 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.174 5.985 5.790 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.707 5.995 7.462 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.166 6.642 8.074 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.042 5.402 9.002 1.00 0.00 H new ATOM 657 N VAL A 42 0.160 3.686 6.225 1.00 0.00 N ATOM 658 CA VAL A 42 -1.078 3.834 5.392 1.00 0.00 C ATOM 659 C VAL A 42 -2.320 3.800 6.294 1.00 0.00 C ATOM 660 O VAL A 42 -3.203 4.624 6.133 1.00 0.00 O ATOM 661 CB VAL A 42 -1.114 2.718 4.333 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.400 2.771 3.502 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.087 2.862 3.393 1.00 0.00 C ATOM 0 H VAL A 42 0.746 2.891 5.970 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.070 4.794 4.876 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.078 1.763 4.857 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.390 1.968 2.765 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.262 2.651 4.158 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.464 3.732 2.991 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.060 2.071 2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.047 3.832 2.898 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.010 2.786 3.968 1.00 0.00 H new ATOM 673 N ARG A 43 -2.378 2.872 7.220 1.00 0.00 N ATOM 674 CA ARG A 43 -3.534 2.756 8.143 1.00 0.00 C ATOM 675 C ARG A 43 -3.434 3.739 9.323 1.00 0.00 C ATOM 676 O ARG A 43 -4.445 4.024 9.939 1.00 0.00 O ATOM 677 CB ARG A 43 -3.634 1.306 8.622 1.00 0.00 C ATOM 678 CG ARG A 43 -4.178 0.404 7.509 1.00 0.00 C ATOM 679 CD ARG A 43 -4.912 -0.804 8.105 1.00 0.00 C ATOM 680 NE ARG A 43 -6.271 -0.401 8.580 1.00 0.00 N ATOM 681 CZ ARG A 43 -7.245 -0.210 7.729 1.00 0.00 C ATOM 682 NH1 ARG A 43 -8.005 -1.212 7.366 1.00 0.00 N ATOM 683 NH2 ARG A 43 -7.443 0.991 7.248 1.00 0.00 N ATOM 0 H ARG A 43 -1.649 2.175 7.372 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.445 3.026 7.608 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.652 0.953 8.936 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.286 1.250 9.494 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.857 0.971 6.873 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.358 0.063 6.876 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.999 -1.591 7.356 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.336 -1.215 8.934 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.440 -0.274 9.578 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.838 -2.143 7.747 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.765 -1.062 6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.841 1.762 7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.199 1.156 6.583 1.00 0.00 H new ATOM 697 N GLU A 44 -2.262 4.255 9.627 1.00 0.00 N ATOM 698 CA GLU A 44 -2.074 5.230 10.747 1.00 0.00 C ATOM 699 C GLU A 44 -2.691 6.548 10.273 1.00 0.00 C ATOM 700 O GLU A 44 -3.448 7.185 10.981 1.00 0.00 O ATOM 701 CB GLU A 44 -0.568 5.377 11.042 1.00 0.00 C ATOM 702 CG GLU A 44 -0.134 6.798 11.429 1.00 0.00 C ATOM 703 CD GLU A 44 -0.523 7.142 12.874 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.066 6.571 13.778 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.400 7.972 13.054 1.00 0.00 O ATOM 0 H GLU A 44 -1.402 4.030 9.126 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.552 4.905 11.671 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.300 4.696 11.849 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.006 5.065 10.162 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.945 6.893 11.311 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.593 7.516 10.749 1.00 0.00 H new ATOM 712 N HIS A 45 -2.348 6.925 9.066 1.00 0.00 N ATOM 713 CA HIS A 45 -2.846 8.174 8.434 1.00 0.00 C ATOM 714 C HIS A 45 -4.212 7.949 7.761 1.00 0.00 C ATOM 715 O HIS A 45 -4.896 8.908 7.456 1.00 0.00 O ATOM 716 CB HIS A 45 -1.758 8.580 7.444 1.00 0.00 C ATOM 717 CG HIS A 45 -0.469 8.809 8.195 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.266 9.881 9.050 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.692 8.080 8.240 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.972 9.759 9.564 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.600 8.679 9.104 1.00 0.00 N ATOM 0 H HIS A 45 -1.715 6.389 8.472 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.023 8.967 9.161 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.623 7.801 6.693 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.051 9.486 6.914 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.874 7.172 7.684 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.405 10.455 10.267 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.541 8.361 9.335 1.00 0.00 H new ATOM 729 N ASN A 46 -4.594 6.705 7.543 1.00 0.00 N ATOM 730 CA ASN A 46 -5.893 6.305 6.907 1.00 0.00 C ATOM 731 C ASN A 46 -5.929 6.613 5.403 1.00 0.00 C ATOM 732 O ASN A 46 -6.981 6.840 4.822 1.00 0.00 O ATOM 733 CB ASN A 46 -7.036 7.006 7.639 1.00 0.00 C ATOM 734 CG ASN A 46 -8.376 6.299 7.400 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.557 5.156 7.774 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.343 6.928 6.787 1.00 0.00 N ATOM 0 H ASN A 46 -4.016 5.905 7.799 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.003 5.224 6.996 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.823 7.032 8.708 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.104 8.040 7.302 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.235 6.460 6.628 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.206 7.887 6.468 1.00 0.00 H new ATOM 743 N TYR A 47 -4.778 6.612 4.777 1.00 0.00 N ATOM 744 CA TYR A 47 -4.690 6.889 3.314 1.00 0.00 C ATOM 745 C TYR A 47 -5.240 5.673 2.561 1.00 0.00 C ATOM 746 O TYR A 47 -4.731 4.572 2.683 1.00 0.00 O ATOM 747 CB TYR A 47 -3.238 7.147 2.908 1.00 0.00 C ATOM 748 CG TYR A 47 -3.181 7.702 1.505 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.683 8.976 1.225 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.610 6.933 0.487 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.615 9.484 -0.078 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.538 7.437 -0.816 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.040 8.713 -1.098 1.00 0.00 C ATOM 754 OH TYR A 47 -2.964 9.211 -2.383 1.00 0.00 O ATOM 0 H TYR A 47 -3.882 6.427 5.228 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.272 7.777 3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.777 7.848 3.604 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.667 6.220 2.964 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.123 9.568 2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.224 5.949 0.707 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.005 10.467 -0.297 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.096 6.843 -1.602 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.536 8.549 -2.966 1.00 0.00 H new ATOM 764 N HIS A 48 -6.279 5.894 1.796 1.00 0.00 N ATOM 765 CA HIS A 48 -6.935 4.810 1.001 1.00 0.00 C ATOM 766 C HIS A 48 -7.007 5.173 -0.491 1.00 0.00 C ATOM 767 O HIS A 48 -7.153 6.337 -0.828 1.00 0.00 O ATOM 768 CB HIS A 48 -8.349 4.538 1.542 1.00 0.00 C ATOM 769 CG HIS A 48 -9.151 5.807 1.700 1.00 0.00 C ATOM 770 ND1 HIS A 48 -9.763 6.435 0.627 1.00 0.00 N ATOM 771 CD2 HIS A 48 -9.446 6.575 2.800 1.00 0.00 C ATOM 772 CE1 HIS A 48 -10.388 7.527 1.097 1.00 0.00 C ATOM 773 NE2 HIS A 48 -10.227 7.663 2.415 1.00 0.00 N ATOM 0 H HIS A 48 -6.713 6.810 1.686 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.329 3.910 1.101 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.871 3.862 0.866 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.277 4.033 2.505 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.122 6.367 3.809 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -10.953 8.212 0.483 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.596 8.403 3.012 1.00 0.00 H new ATOM 781 N PRO A 49 -6.910 4.170 -1.340 1.00 0.00 N ATOM 782 CA PRO A 49 -6.968 4.355 -2.817 1.00 0.00 C ATOM 783 C PRO A 49 -8.415 4.640 -3.257 1.00 0.00 C ATOM 784 O PRO A 49 -9.339 3.978 -2.815 1.00 0.00 O ATOM 785 CB PRO A 49 -6.415 3.036 -3.366 1.00 0.00 C ATOM 786 CG PRO A 49 -6.648 1.982 -2.275 1.00 0.00 C ATOM 787 CD PRO A 49 -6.733 2.744 -0.947 1.00 0.00 C ATOM 0 HA PRO A 49 -6.394 5.205 -3.186 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.921 2.757 -4.290 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -5.354 3.126 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.566 1.425 -2.463 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.834 1.257 -2.255 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -7.569 2.393 -0.342 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -5.830 2.606 -0.353 1.00 0.00 H new ATOM 795 N ASN A 50 -8.587 5.624 -4.116 1.00 0.00 N ATOM 796 CA ASN A 50 -9.922 6.055 -4.656 1.00 0.00 C ATOM 797 C ASN A 50 -10.673 6.917 -3.628 1.00 0.00 C ATOM 798 O ASN A 50 -10.906 6.504 -2.503 1.00 0.00 O ATOM 799 CB ASN A 50 -10.796 4.861 -5.073 1.00 0.00 C ATOM 800 CG ASN A 50 -11.689 5.253 -6.256 1.00 0.00 C ATOM 801 OD1 ASN A 50 -11.342 5.018 -7.395 1.00 0.00 O ATOM 802 ND2 ASN A 50 -12.835 5.846 -6.042 1.00 0.00 N ATOM 0 H ASN A 50 -7.810 6.174 -4.483 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.723 6.648 -5.549 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -10.165 4.016 -5.348 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.412 4.539 -4.233 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -13.429 6.107 -6.829 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -13.135 6.047 -5.088 1.00 0.00 H new ATOM 809 N ALA A 51 -11.044 8.112 -4.032 1.00 0.00 N ATOM 810 CA ALA A 51 -11.778 9.069 -3.160 1.00 0.00 C ATOM 811 C ALA A 51 -13.261 8.691 -3.051 1.00 0.00 C ATOM 812 O ALA A 51 -13.892 8.302 -4.020 1.00 0.00 O ATOM 813 CB ALA A 51 -11.652 10.496 -3.702 1.00 0.00 C ATOM 0 H ALA A 51 -10.857 8.469 -4.969 1.00 0.00 H new ATOM 0 HA ALA A 51 -11.331 9.021 -2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -12.195 11.182 -3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -10.601 10.782 -3.734 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -12.071 10.542 -4.707 1.00 0.00 H new ATOM 819 N VAL A 52 -13.773 8.826 -1.851 1.00 0.00 N ATOM 820 CA VAL A 52 -15.193 8.528 -1.478 1.00 0.00 C ATOM 821 C VAL A 52 -15.455 7.015 -1.494 1.00 0.00 C ATOM 822 O VAL A 52 -15.344 6.360 -2.519 1.00 0.00 O ATOM 823 CB VAL A 52 -16.169 9.257 -2.411 1.00 0.00 C ATOM 824 CG1 VAL A 52 -17.612 9.081 -1.925 1.00 0.00 C ATOM 825 CG2 VAL A 52 -15.844 10.754 -2.467 1.00 0.00 C ATOM 0 H VAL A 52 -13.220 9.155 -1.060 1.00 0.00 H new ATOM 0 HA VAL A 52 -15.358 8.892 -0.464 1.00 0.00 H new ATOM 0 HB VAL A 52 -16.064 8.824 -3.406 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -18.289 9.605 -2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -17.864 8.021 -1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -17.710 9.492 -0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -16.547 11.254 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -15.925 11.181 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -14.829 10.892 -2.840 1.00 0.00 H new ATOM 835 N ALA A 53 -15.806 6.478 -0.349 1.00 0.00 N ATOM 836 CA ALA A 53 -16.099 5.017 -0.199 1.00 0.00 C ATOM 837 C ALA A 53 -17.330 4.807 0.696 1.00 0.00 C ATOM 838 O ALA A 53 -17.533 5.539 1.651 1.00 0.00 O ATOM 839 CB ALA A 53 -14.883 4.319 0.416 1.00 0.00 C ATOM 0 H ALA A 53 -15.904 7.011 0.515 1.00 0.00 H new ATOM 0 HA ALA A 53 -16.308 4.592 -1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -15.092 3.255 0.527 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -14.019 4.453 -0.235 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -14.671 4.751 1.394 1.00 0.00 H new ATOM 845 N ALA A 54 -18.137 3.816 0.382 1.00 0.00 N ATOM 846 CA ALA A 54 -19.370 3.500 1.164 1.00 0.00 C ATOM 847 C ALA A 54 -19.028 3.169 2.626 1.00 0.00 C ATOM 848 O ALA A 54 -18.272 2.248 2.895 1.00 0.00 O ATOM 849 CB ALA A 54 -20.114 2.326 0.516 1.00 0.00 C ATOM 0 H ALA A 54 -17.981 3.195 -0.412 1.00 0.00 H new ATOM 0 HA ALA A 54 -20.013 4.380 1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -21.012 2.102 1.092 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -20.394 2.591 -0.504 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -19.466 1.450 0.498 1.00 0.00 H new ATOM 855 N GLY A 55 -19.583 3.918 3.555 1.00 0.00 N ATOM 856 CA GLY A 55 -19.328 3.697 5.015 1.00 0.00 C ATOM 857 C GLY A 55 -20.303 2.684 5.636 1.00 0.00 C ATOM 858 O GLY A 55 -20.611 2.801 6.809 1.00 0.00 O ATOM 0 H GLY A 55 -20.217 4.691 3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -18.306 3.344 5.153 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -19.411 4.647 5.543 1.00 0.00 H new ATOM 862 N LEU A 56 -20.778 1.712 4.884 1.00 0.00 N ATOM 863 CA LEU A 56 -21.726 0.685 5.409 1.00 0.00 C ATOM 864 C LEU A 56 -21.022 -0.678 5.570 1.00 0.00 C ATOM 865 O LEU A 56 -21.620 -1.721 5.353 1.00 0.00 O ATOM 866 CB LEU A 56 -22.912 0.610 4.437 1.00 0.00 C ATOM 867 CG LEU A 56 -24.186 1.079 5.142 1.00 0.00 C ATOM 868 CD1 LEU A 56 -25.309 1.271 4.119 1.00 0.00 C ATOM 869 CD2 LEU A 56 -24.619 0.044 6.187 1.00 0.00 C ATOM 0 H LEU A 56 -20.537 1.591 3.900 1.00 0.00 H new ATOM 0 HA LEU A 56 -22.085 0.961 6.401 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -22.718 1.232 3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -23.038 -0.412 4.079 1.00 0.00 H new ATOM 0 HG LEU A 56 -23.983 2.028 5.638 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -26.213 1.605 4.629 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -25.009 2.019 3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -25.506 0.326 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -25.527 0.386 6.684 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -24.812 -0.910 5.696 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -23.827 -0.081 6.925 1.00 0.00 H new ATOM 881 N ARG A 57 -19.761 -0.673 5.949 1.00 0.00 N ATOM 882 CA ARG A 57 -18.978 -1.938 6.140 1.00 0.00 C ATOM 883 C ARG A 57 -19.289 -2.574 7.501 1.00 0.00 C ATOM 884 O ARG A 57 -19.382 -3.788 7.577 1.00 0.00 O ATOM 885 CB ARG A 57 -17.473 -1.648 6.058 1.00 0.00 C ATOM 886 CG ARG A 57 -16.950 -1.975 4.656 1.00 0.00 C ATOM 887 CD ARG A 57 -15.635 -2.759 4.742 1.00 0.00 C ATOM 888 NE ARG A 57 -15.861 -4.112 5.339 1.00 0.00 N ATOM 889 CZ ARG A 57 -16.472 -5.054 4.665 1.00 0.00 C ATOM 890 NH1 ARG A 57 -15.957 -5.504 3.548 1.00 0.00 N ATOM 891 NH2 ARG A 57 -17.600 -5.534 5.123 1.00 0.00 N ATOM 0 H ARG A 57 -19.231 0.178 6.138 1.00 0.00 H new ATOM 0 HA ARG A 57 -19.265 -2.630 5.348 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -17.283 -0.600 6.290 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -16.939 -2.241 6.801 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -17.693 -2.558 4.111 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -16.795 -1.053 4.095 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -15.203 -2.863 3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -14.915 -2.206 5.346 1.00 0.00 H new ATOM 0 HE ARG A 57 -15.534 -4.304 6.286 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -15.078 -5.121 3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -16.435 -6.238 3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -17.991 -5.174 5.994 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -18.088 -6.268 4.609 1.00 0.00 H new ATOM 905 N LEU A 58 -19.438 -1.774 8.542 1.00 0.00 N ATOM 906 CA LEU A 58 -19.736 -2.263 9.929 1.00 0.00 C ATOM 907 C LEU A 58 -18.683 -3.302 10.366 1.00 0.00 C ATOM 908 O LEU A 58 -18.994 -4.282 11.024 1.00 0.00 O ATOM 909 CB LEU A 58 -21.165 -2.831 9.941 1.00 0.00 C ATOM 910 CG LEU A 58 -22.109 -1.867 10.669 1.00 0.00 C ATOM 911 CD1 LEU A 58 -22.891 -1.035 9.649 1.00 0.00 C ATOM 912 CD2 LEU A 58 -23.092 -2.668 11.528 1.00 0.00 C ATOM 0 H LEU A 58 -19.361 -0.759 8.477 1.00 0.00 H new ATOM 0 HA LEU A 58 -19.681 -1.447 10.650 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -21.511 -2.989 8.919 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -21.174 -3.803 10.434 1.00 0.00 H new ATOM 0 HG LEU A 58 -21.522 -1.202 11.303 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -23.560 -0.352 10.173 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -22.195 -0.462 9.036 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -23.476 -1.697 9.011 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -23.764 -1.984 12.046 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -23.673 -3.334 10.890 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -22.539 -3.257 12.260 1.00 0.00 H new ATOM 924 N GLN A 59 -17.441 -3.063 9.985 1.00 0.00 N ATOM 925 CA GLN A 59 -16.265 -3.931 10.288 1.00 0.00 C ATOM 926 C GLN A 59 -16.337 -5.209 9.433 1.00 0.00 C ATOM 927 O GLN A 59 -17.005 -6.167 9.801 1.00 0.00 O ATOM 928 CB GLN A 59 -16.157 -4.228 11.792 1.00 0.00 C ATOM 929 CG GLN A 59 -16.140 -2.931 12.611 1.00 0.00 C ATOM 930 CD GLN A 59 -16.194 -3.251 14.108 1.00 0.00 C ATOM 931 OE1 GLN A 59 -15.321 -2.857 14.857 1.00 0.00 O ATOM 932 NE2 GLN A 59 -17.185 -3.952 14.591 1.00 0.00 N ATOM 0 H GLN A 59 -17.191 -2.239 9.438 1.00 0.00 H new ATOM 0 HA GLN A 59 -15.349 -3.402 10.024 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -16.997 -4.848 12.105 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -15.249 -4.798 11.989 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -15.238 -2.362 12.386 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -16.989 -2.306 12.334 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -17.922 -4.287 13.971 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -17.221 -4.164 15.588 1.00 0.00 H new TER 941 GLN A 59