USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 65:sc= 1.09 USER MOD Single : A 13 HIS : no HD1:sc= -0.0439 X(o=-0.044,f=-0.22) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.15) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.77) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.0158 K(o=-0.016,f=-0.62) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 20:sc= 0.366! USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.719 -32.542 -12.967 1.00 0.00 N ATOM 2 CA GLY A 1 -3.662 -31.635 -13.373 1.00 0.00 C ATOM 3 C GLY A 1 -4.154 -30.213 -13.550 1.00 0.00 C ATOM 4 O GLY A 1 -3.847 -29.562 -14.549 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.331 -33.501 -12.860 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.118 -32.226 -12.060 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.467 -32.550 -13.690 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.867 -31.651 -12.627 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.227 -31.985 -14.309 1.00 0.00 H new ATOM 8 N SER A 2 -4.923 -29.728 -12.580 1.00 0.00 N ATOM 9 CA SER A 2 -5.464 -28.376 -12.636 1.00 0.00 C ATOM 10 C SER A 2 -5.899 -27.906 -11.251 1.00 0.00 C ATOM 11 O SER A 2 -6.180 -28.717 -10.369 1.00 0.00 O ATOM 12 CB SER A 2 -6.649 -28.318 -13.602 1.00 0.00 C ATOM 13 OG SER A 2 -7.089 -26.984 -13.791 1.00 0.00 O ATOM 0 H SER A 2 -5.185 -30.252 -11.745 1.00 0.00 H new ATOM 0 HA SER A 2 -4.678 -27.712 -12.995 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.362 -28.749 -14.561 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.468 -28.923 -13.214 1.00 0.00 H new ATOM 0 HG SER A 2 -7.846 -26.974 -14.414 1.00 0.00 H new ATOM 19 N SER A 3 -5.953 -26.591 -11.069 1.00 0.00 N ATOM 20 CA SER A 3 -6.350 -26.012 -9.791 1.00 0.00 C ATOM 21 C SER A 3 -7.559 -25.098 -9.961 1.00 0.00 C ATOM 22 O SER A 3 -7.749 -24.490 -11.014 1.00 0.00 O ATOM 23 CB SER A 3 -5.187 -25.229 -9.179 1.00 0.00 C ATOM 24 OG SER A 3 -4.197 -26.104 -8.666 1.00 0.00 O ATOM 0 H SER A 3 -5.727 -25.906 -11.790 1.00 0.00 H new ATOM 0 HA SER A 3 -6.624 -26.827 -9.120 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.746 -24.578 -9.934 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.558 -24.586 -8.381 1.00 0.00 H new ATOM 0 HG SER A 3 -3.464 -25.579 -8.282 1.00 0.00 H new ATOM 30 N GLY A 4 -8.375 -25.006 -8.915 1.00 0.00 N ATOM 31 CA GLY A 4 -9.557 -24.165 -8.968 1.00 0.00 C ATOM 32 C GLY A 4 -10.836 -24.969 -9.088 1.00 0.00 C ATOM 33 O GLY A 4 -11.079 -25.612 -10.109 1.00 0.00 O ATOM 0 H GLY A 4 -8.239 -25.499 -8.032 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.602 -23.549 -8.070 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.478 -23.485 -9.817 1.00 0.00 H new ATOM 37 N SER A 5 -11.656 -24.934 -8.042 1.00 0.00 N ATOM 38 CA SER A 5 -12.915 -25.670 -8.033 1.00 0.00 C ATOM 39 C SER A 5 -14.095 -24.730 -8.258 1.00 0.00 C ATOM 40 O SER A 5 -14.828 -24.859 -9.239 1.00 0.00 O ATOM 41 CB SER A 5 -13.086 -26.413 -6.706 1.00 0.00 C ATOM 42 OG SER A 5 -12.218 -27.531 -6.633 1.00 0.00 O ATOM 0 H SER A 5 -11.471 -24.404 -7.190 1.00 0.00 H new ATOM 0 HA SER A 5 -12.890 -26.395 -8.847 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.882 -25.735 -5.877 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.119 -26.743 -6.601 1.00 0.00 H new ATOM 0 HG SER A 5 -12.345 -27.988 -5.775 1.00 0.00 H new ATOM 48 N SER A 6 -14.272 -23.783 -7.342 1.00 0.00 N ATOM 49 CA SER A 6 -15.365 -22.823 -7.437 1.00 0.00 C ATOM 50 C SER A 6 -15.064 -21.573 -6.616 1.00 0.00 C ATOM 51 O SER A 6 -14.331 -21.627 -5.629 1.00 0.00 O ATOM 52 CB SER A 6 -16.673 -23.457 -6.960 1.00 0.00 C ATOM 53 OG SER A 6 -17.742 -22.529 -7.020 1.00 0.00 O ATOM 0 H SER A 6 -13.673 -23.660 -6.526 1.00 0.00 H new ATOM 0 HA SER A 6 -15.470 -22.533 -8.483 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.906 -24.325 -7.577 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.555 -23.815 -5.937 1.00 0.00 H new ATOM 0 HG SER A 6 -18.567 -22.959 -6.712 1.00 0.00 H new ATOM 59 N GLY A 7 -15.636 -20.447 -7.031 1.00 0.00 N ATOM 60 CA GLY A 7 -15.417 -19.199 -6.323 1.00 0.00 C ATOM 61 C GLY A 7 -14.008 -18.669 -6.505 1.00 0.00 C ATOM 62 O GLY A 7 -13.034 -19.390 -6.291 1.00 0.00 O ATOM 0 H GLY A 7 -16.247 -20.377 -7.845 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.130 -18.454 -6.676 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.611 -19.348 -5.261 1.00 0.00 H new ATOM 66 N SER A 8 -13.900 -17.405 -6.902 1.00 0.00 N ATOM 67 CA SER A 8 -12.600 -16.780 -7.118 1.00 0.00 C ATOM 68 C SER A 8 -12.308 -15.746 -6.035 1.00 0.00 C ATOM 69 O SER A 8 -12.488 -14.546 -6.243 1.00 0.00 O ATOM 70 CB SER A 8 -12.551 -16.119 -8.497 1.00 0.00 C ATOM 71 OG SER A 8 -12.591 -17.090 -9.529 1.00 0.00 O ATOM 0 H SER A 8 -14.697 -16.794 -7.081 1.00 0.00 H new ATOM 0 HA SER A 8 -11.838 -17.558 -7.069 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.391 -15.433 -8.605 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.642 -15.525 -8.587 1.00 0.00 H new ATOM 0 HG SER A 8 -12.560 -16.643 -10.400 1.00 0.00 H new ATOM 77 N ARG A 9 -11.856 -16.220 -4.879 1.00 0.00 N ATOM 78 CA ARG A 9 -11.540 -15.338 -3.762 1.00 0.00 C ATOM 79 C ARG A 9 -10.083 -14.887 -3.821 1.00 0.00 C ATOM 80 O ARG A 9 -9.404 -14.817 -2.798 1.00 0.00 O ATOM 81 CB ARG A 9 -11.812 -16.045 -2.433 1.00 0.00 C ATOM 82 CG ARG A 9 -13.220 -16.607 -2.319 1.00 0.00 C ATOM 83 CD ARG A 9 -13.600 -16.870 -0.871 1.00 0.00 C ATOM 84 NE ARG A 9 -15.044 -16.818 -0.665 1.00 0.00 N ATOM 85 CZ ARG A 9 -15.720 -15.689 -0.480 1.00 0.00 C ATOM 86 NH1 ARG A 9 -15.084 -14.526 -0.476 1.00 0.00 N ATOM 87 NH2 ARG A 9 -17.034 -15.723 -0.300 1.00 0.00 N ATOM 0 H ARG A 9 -11.700 -17.210 -4.691 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.179 -14.458 -3.835 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.095 -16.857 -2.309 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.643 -15.343 -1.616 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.929 -15.907 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.290 -17.534 -2.889 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.226 -17.849 -0.570 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.116 -16.133 -0.230 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.563 -17.696 -0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.074 -14.497 -0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.605 -13.660 -0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.526 -16.616 -0.304 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.552 -14.856 -0.158 1.00 0.00 H new ATOM 101 N GLU A 10 -9.612 -14.583 -5.026 1.00 0.00 N ATOM 102 CA GLU A 10 -8.235 -14.140 -5.218 1.00 0.00 C ATOM 103 C GLU A 10 -8.175 -12.632 -5.442 1.00 0.00 C ATOM 104 O GLU A 10 -7.279 -11.953 -4.941 1.00 0.00 O ATOM 105 CB GLU A 10 -7.602 -14.869 -6.405 1.00 0.00 C ATOM 106 CG GLU A 10 -7.291 -16.330 -6.126 1.00 0.00 C ATOM 107 CD GLU A 10 -6.113 -16.507 -5.188 1.00 0.00 C ATOM 108 OE1 GLU A 10 -4.963 -16.513 -5.675 1.00 0.00 O ATOM 109 OE2 GLU A 10 -6.341 -16.639 -3.967 1.00 0.00 O ATOM 0 H GLU A 10 -10.162 -14.635 -5.883 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.674 -14.378 -4.314 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.275 -14.806 -7.260 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.681 -14.357 -6.686 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.170 -16.808 -5.694 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.081 -16.839 -7.067 1.00 0.00 H new ATOM 116 N LYS A 11 -9.136 -12.114 -6.200 1.00 0.00 N ATOM 117 CA LYS A 11 -9.195 -10.687 -6.492 1.00 0.00 C ATOM 118 C LYS A 11 -8.788 -9.865 -5.274 1.00 0.00 C ATOM 119 O LYS A 11 -9.520 -9.797 -4.286 1.00 0.00 O ATOM 120 CB LYS A 11 -10.605 -10.294 -6.938 1.00 0.00 C ATOM 121 CG LYS A 11 -10.800 -8.796 -7.091 1.00 0.00 C ATOM 122 CD LYS A 11 -10.423 -8.324 -8.486 1.00 0.00 C ATOM 123 CE LYS A 11 -10.815 -6.872 -8.708 1.00 0.00 C ATOM 124 NZ LYS A 11 -9.840 -5.933 -8.089 1.00 0.00 N ATOM 0 H LYS A 11 -9.885 -12.662 -6.623 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.494 -10.478 -7.300 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.824 -10.779 -7.889 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.325 -10.673 -6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.840 -8.541 -6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.194 -8.272 -6.352 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.349 -8.438 -8.632 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.914 -8.952 -9.229 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.881 -6.673 -9.778 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.806 -6.695 -8.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.143 -4.953 -8.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.795 -6.105 -7.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.900 -6.084 -8.507 1.00 0.00 H new ATOM 138 N SER A 12 -7.616 -9.241 -5.350 1.00 0.00 N ATOM 139 CA SER A 12 -7.111 -8.425 -4.252 1.00 0.00 C ATOM 140 C SER A 12 -6.353 -7.212 -4.781 1.00 0.00 C ATOM 141 O SER A 12 -6.076 -7.111 -5.977 1.00 0.00 O ATOM 142 CB SER A 12 -6.199 -9.257 -3.349 1.00 0.00 C ATOM 143 OG SER A 12 -6.837 -10.457 -2.945 1.00 0.00 O ATOM 0 H SER A 12 -6.999 -9.285 -6.161 1.00 0.00 H new ATOM 0 HA SER A 12 -7.963 -8.073 -3.671 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.276 -9.493 -3.878 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.923 -8.675 -2.470 1.00 0.00 H new ATOM 0 HG SER A 12 -7.001 -11.021 -3.730 1.00 0.00 H new ATOM 149 N HIS A 13 -6.019 -6.292 -3.881 1.00 0.00 N ATOM 150 CA HIS A 13 -5.291 -5.085 -4.256 1.00 0.00 C ATOM 151 C HIS A 13 -3.916 -5.052 -3.596 1.00 0.00 C ATOM 152 O HIS A 13 -3.522 -4.043 -3.012 1.00 0.00 O ATOM 153 CB HIS A 13 -6.088 -3.841 -3.862 1.00 0.00 C ATOM 154 CG HIS A 13 -7.216 -3.532 -4.798 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.064 -3.472 -6.167 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.521 -3.266 -4.554 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.226 -3.181 -6.725 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.127 -3.051 -5.768 1.00 0.00 N ATOM 0 H HIS A 13 -6.241 -6.359 -2.888 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.155 -5.094 -5.337 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.488 -3.979 -2.857 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.414 -2.985 -3.823 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.997 -3.230 -3.585 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.408 -3.069 -7.784 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.112 -2.827 -5.908 1.00 0.00 H new ATOM 166 N GLN A 14 -3.192 -6.163 -3.692 1.00 0.00 N ATOM 167 CA GLN A 14 -1.862 -6.261 -3.103 1.00 0.00 C ATOM 168 C GLN A 14 -0.900 -5.280 -3.764 1.00 0.00 C ATOM 169 O GLN A 14 -0.986 -5.024 -4.966 1.00 0.00 O ATOM 170 CB GLN A 14 -1.326 -7.687 -3.236 1.00 0.00 C ATOM 171 CG GLN A 14 -0.059 -7.938 -2.434 1.00 0.00 C ATOM 172 CD GLN A 14 0.653 -9.210 -2.851 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.770 -9.169 -3.368 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.009 -10.350 -2.628 1.00 0.00 N ATOM 0 H GLN A 14 -3.504 -7.007 -4.172 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.941 -6.007 -2.046 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.096 -8.387 -2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.128 -7.895 -4.287 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.617 -7.091 -2.555 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.310 -7.997 -1.375 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.915 -10.338 -2.197 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.439 -11.238 -2.888 1.00 0.00 H new ATOM 183 N CYS A 15 0.016 -4.732 -2.973 1.00 0.00 N ATOM 184 CA CYS A 15 0.995 -3.778 -3.480 1.00 0.00 C ATOM 185 C CYS A 15 2.276 -4.488 -3.908 1.00 0.00 C ATOM 186 O CYS A 15 2.595 -5.568 -3.409 1.00 0.00 O ATOM 187 CB CYS A 15 1.312 -2.726 -2.416 1.00 0.00 C ATOM 188 SG CYS A 15 2.807 -1.745 -2.763 1.00 0.00 S ATOM 0 H CYS A 15 0.101 -4.933 -1.977 1.00 0.00 H new ATOM 0 HA CYS A 15 0.566 -3.284 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.461 -2.051 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.432 -3.223 -1.453 1.00 0.00 H new ATOM 193 N ARG A 16 3.006 -3.874 -4.833 1.00 0.00 N ATOM 194 CA ARG A 16 4.251 -4.448 -5.328 1.00 0.00 C ATOM 195 C ARG A 16 5.452 -3.637 -4.849 1.00 0.00 C ATOM 196 O ARG A 16 6.550 -4.169 -4.695 1.00 0.00 O ATOM 197 CB ARG A 16 4.239 -4.505 -6.857 1.00 0.00 C ATOM 198 CG ARG A 16 3.477 -5.695 -7.416 1.00 0.00 C ATOM 199 CD ARG A 16 3.266 -5.567 -8.916 1.00 0.00 C ATOM 200 NE ARG A 16 2.511 -4.365 -9.262 1.00 0.00 N ATOM 201 CZ ARG A 16 1.193 -4.263 -9.134 1.00 0.00 C ATOM 202 NH1 ARG A 16 0.487 -5.286 -8.670 1.00 0.00 N ATOM 203 NH2 ARG A 16 0.577 -3.137 -9.469 1.00 0.00 N ATOM 0 H ARG A 16 2.757 -2.979 -5.255 1.00 0.00 H new ATOM 0 HA ARG A 16 4.337 -5.461 -4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.796 -3.587 -7.243 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.267 -4.540 -7.219 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.025 -6.612 -7.202 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.511 -5.777 -6.917 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.233 -5.544 -9.418 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.737 -6.446 -9.284 1.00 0.00 H new ATOM 0 HE ARG A 16 3.024 -3.560 -9.622 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.956 -6.154 -8.411 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.525 -5.205 -8.573 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.116 -2.348 -9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.435 -3.061 -9.370 1.00 0.00 H new ATOM 217 N GLU A 17 5.232 -2.347 -4.614 1.00 0.00 N ATOM 218 CA GLU A 17 6.297 -1.463 -4.154 1.00 0.00 C ATOM 219 C GLU A 17 6.972 -2.028 -2.907 1.00 0.00 C ATOM 220 O GLU A 17 8.182 -1.894 -2.727 1.00 0.00 O ATOM 221 CB GLU A 17 5.740 -0.069 -3.858 1.00 0.00 C ATOM 222 CG GLU A 17 5.441 0.744 -5.107 1.00 0.00 C ATOM 223 CD GLU A 17 4.367 1.790 -4.878 1.00 0.00 C ATOM 224 OE1 GLU A 17 3.187 1.406 -4.739 1.00 0.00 O ATOM 225 OE2 GLU A 17 4.705 2.991 -4.840 1.00 0.00 O ATOM 0 H GLU A 17 4.327 -1.891 -4.734 1.00 0.00 H new ATOM 0 HA GLU A 17 7.041 -1.389 -4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.826 -0.169 -3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.456 0.476 -3.242 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.354 1.234 -5.444 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.125 0.073 -5.906 1.00 0.00 H new ATOM 232 N CYS A 18 6.179 -2.660 -2.048 1.00 0.00 N ATOM 233 CA CYS A 18 6.697 -3.245 -0.817 1.00 0.00 C ATOM 234 C CYS A 18 6.208 -4.681 -0.649 1.00 0.00 C ATOM 235 O CYS A 18 6.978 -5.573 -0.296 1.00 0.00 O ATOM 236 CB CYS A 18 6.273 -2.406 0.390 1.00 0.00 C ATOM 237 SG CYS A 18 4.482 -2.088 0.481 1.00 0.00 S ATOM 0 H CYS A 18 5.175 -2.780 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 18 7.785 -3.255 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.588 -2.915 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.800 -1.452 0.359 1.00 0.00 H new ATOM 242 N GLY A 19 4.921 -4.895 -0.905 1.00 0.00 N ATOM 243 CA GLY A 19 4.350 -6.224 -0.777 1.00 0.00 C ATOM 244 C GLY A 19 3.399 -6.335 0.398 1.00 0.00 C ATOM 245 O GLY A 19 3.770 -6.838 1.459 1.00 0.00 O ATOM 0 H GLY A 19 4.264 -4.172 -1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.820 -6.478 -1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.153 -6.952 -0.661 1.00 0.00 H new ATOM 249 N GLU A 20 2.171 -5.864 0.210 1.00 0.00 N ATOM 250 CA GLU A 20 1.165 -5.912 1.265 1.00 0.00 C ATOM 251 C GLU A 20 -0.227 -6.136 0.681 1.00 0.00 C ATOM 252 O GLU A 20 -0.560 -5.602 -0.378 1.00 0.00 O ATOM 253 CB GLU A 20 1.186 -4.616 2.079 1.00 0.00 C ATOM 254 CG GLU A 20 0.721 -4.792 3.515 1.00 0.00 C ATOM 255 CD GLU A 20 1.284 -3.734 4.444 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.671 -2.655 3.949 1.00 0.00 O ATOM 257 OE2 GLU A 20 1.339 -3.985 5.666 1.00 0.00 O ATOM 0 H GLU A 20 1.848 -5.445 -0.662 1.00 0.00 H new ATOM 0 HA GLU A 20 1.403 -6.749 1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.199 -4.214 2.081 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.551 -3.878 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.368 -4.756 3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.018 -5.778 3.871 1.00 0.00 H new ATOM 264 N ILE A 21 -1.034 -6.928 1.378 1.00 0.00 N ATOM 265 CA ILE A 21 -2.389 -7.222 0.929 1.00 0.00 C ATOM 266 C ILE A 21 -3.392 -6.244 1.530 1.00 0.00 C ATOM 267 O ILE A 21 -3.324 -5.919 2.716 1.00 0.00 O ATOM 268 CB ILE A 21 -2.805 -8.658 1.298 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.800 -9.665 0.734 1.00 0.00 C ATOM 270 CG2 ILE A 21 -4.206 -8.954 0.781 1.00 0.00 C ATOM 271 CD1 ILE A 21 -2.004 -11.074 1.246 1.00 0.00 C ATOM 0 H ILE A 21 -0.773 -7.378 2.256 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.391 -7.119 -0.156 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.813 -8.750 2.384 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.873 -9.668 -0.354 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.791 -9.338 0.985 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.485 -9.973 1.050 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.913 -8.254 1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.224 -8.847 -0.304 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.257 -11.733 0.805 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.902 -11.085 2.331 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.001 -11.420 0.972 1.00 0.00 H new ATOM 283 N PHE A 22 -4.324 -5.778 0.705 1.00 0.00 N ATOM 284 CA PHE A 22 -5.342 -4.837 1.156 1.00 0.00 C ATOM 285 C PHE A 22 -6.742 -5.375 0.875 1.00 0.00 C ATOM 286 O PHE A 22 -6.908 -6.363 0.159 1.00 0.00 O ATOM 287 CB PHE A 22 -5.156 -3.483 0.467 1.00 0.00 C ATOM 288 CG PHE A 22 -3.778 -2.910 0.635 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.719 -3.386 -0.120 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.543 -1.894 1.548 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.449 -2.861 0.032 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.276 -1.364 1.703 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.228 -1.849 0.945 1.00 0.00 C ATOM 0 H PHE A 22 -4.395 -6.037 -0.279 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.231 -4.708 2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.368 -3.593 -0.597 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.885 -2.778 0.866 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.887 -4.177 -0.836 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.358 -1.512 2.145 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.631 -3.242 -0.562 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.105 -0.571 2.416 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.237 -1.437 1.066 1.00 0.00 H new ATOM 303 N PHE A 23 -7.747 -4.718 1.444 1.00 0.00 N ATOM 304 CA PHE A 23 -9.134 -5.130 1.257 1.00 0.00 C ATOM 305 C PHE A 23 -9.939 -4.034 0.566 1.00 0.00 C ATOM 306 O PHE A 23 -10.505 -4.248 -0.506 1.00 0.00 O ATOM 307 CB PHE A 23 -9.772 -5.474 2.605 1.00 0.00 C ATOM 308 CG PHE A 23 -8.835 -6.166 3.553 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.643 -7.536 3.482 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.145 -5.445 4.514 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.782 -8.175 4.354 1.00 0.00 C ATOM 312 CE2 PHE A 23 -7.282 -6.078 5.389 1.00 0.00 C ATOM 313 CZ PHE A 23 -7.099 -7.445 5.308 1.00 0.00 C ATOM 0 H PHE A 23 -7.627 -3.898 2.039 1.00 0.00 H new ATOM 0 HA PHE A 23 -9.141 -6.016 0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.135 -4.558 3.070 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.640 -6.111 2.435 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.172 -8.111 2.737 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.283 -4.376 4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.643 -9.244 4.290 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.752 -5.505 6.135 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.424 -7.942 5.989 1.00 0.00 H new ATOM 323 N GLN A 24 -9.984 -2.860 1.187 1.00 0.00 N ATOM 324 CA GLN A 24 -10.720 -1.730 0.632 1.00 0.00 C ATOM 325 C GLN A 24 -9.865 -0.962 -0.369 1.00 0.00 C ATOM 326 O GLN A 24 -8.656 -0.817 -0.186 1.00 0.00 O ATOM 327 CB GLN A 24 -11.180 -0.795 1.752 1.00 0.00 C ATOM 328 CG GLN A 24 -12.355 0.088 1.363 1.00 0.00 C ATOM 329 CD GLN A 24 -13.632 -0.701 1.149 1.00 0.00 C ATOM 330 OE1 GLN A 24 -14.018 -0.984 0.015 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.296 -1.061 2.242 1.00 0.00 N ATOM 0 H GLN A 24 -9.520 -2.666 2.074 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.595 -2.119 0.111 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.457 -1.391 2.621 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.345 -0.163 2.052 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.519 0.833 2.142 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.110 0.631 0.450 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.940 -0.805 3.163 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.162 -1.593 2.160 1.00 0.00 H new ATOM 340 N TYR A 25 -10.499 -0.472 -1.428 1.00 0.00 N ATOM 341 CA TYR A 25 -9.795 0.280 -2.461 1.00 0.00 C ATOM 342 C TYR A 25 -9.198 1.562 -1.890 1.00 0.00 C ATOM 343 O TYR A 25 -8.160 2.036 -2.352 1.00 0.00 O ATOM 344 CB TYR A 25 -10.744 0.615 -3.613 1.00 0.00 C ATOM 345 CG TYR A 25 -10.188 1.639 -4.577 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.858 1.594 -4.977 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.992 2.652 -5.086 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.345 2.528 -5.857 1.00 0.00 C ATOM 349 CE2 TYR A 25 -10.488 3.589 -5.967 1.00 0.00 C ATOM 350 CZ TYR A 25 -9.164 3.523 -6.349 1.00 0.00 C ATOM 351 OH TYR A 25 -8.658 4.455 -7.226 1.00 0.00 O ATOM 0 H TYR A 25 -11.499 -0.582 -1.594 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.982 -0.341 -2.837 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.975 -0.299 -4.160 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.683 0.987 -3.203 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.214 0.816 -4.594 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.028 2.708 -4.788 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.309 2.479 -6.158 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.127 4.369 -6.355 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.365 5.085 -7.478 1.00 0.00 H new ATOM 361 N VAL A 26 -9.861 2.118 -0.881 1.00 0.00 N ATOM 362 CA VAL A 26 -9.395 3.344 -0.243 1.00 0.00 C ATOM 363 C VAL A 26 -8.122 3.098 0.558 1.00 0.00 C ATOM 364 O VAL A 26 -7.393 4.033 0.887 1.00 0.00 O ATOM 365 CB VAL A 26 -10.470 3.934 0.689 1.00 0.00 C ATOM 366 CG1 VAL A 26 -10.063 5.322 1.161 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.819 3.975 -0.012 1.00 0.00 C ATOM 0 H VAL A 26 -10.722 1.739 -0.488 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.185 4.056 -1.041 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.561 3.290 1.564 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.834 5.723 1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.120 5.260 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.943 5.979 0.299 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.566 4.395 0.661 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.746 4.595 -0.905 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.113 2.964 -0.295 1.00 0.00 H new ATOM 377 N SER A 27 -7.860 1.832 0.869 1.00 0.00 N ATOM 378 CA SER A 27 -6.676 1.463 1.635 1.00 0.00 C ATOM 379 C SER A 27 -5.454 1.353 0.728 1.00 0.00 C ATOM 380 O SER A 27 -4.322 1.572 1.162 1.00 0.00 O ATOM 381 CB SER A 27 -6.906 0.136 2.361 1.00 0.00 C ATOM 382 OG SER A 27 -8.000 0.228 3.257 1.00 0.00 O ATOM 0 H SER A 27 -8.452 1.045 0.602 1.00 0.00 H new ATOM 0 HA SER A 27 -6.492 2.246 2.371 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.094 -0.653 1.633 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.006 -0.143 2.909 1.00 0.00 H new ATOM 0 HG SER A 27 -8.127 -0.633 3.707 1.00 0.00 H new ATOM 388 N LEU A 28 -5.691 1.014 -0.534 1.00 0.00 N ATOM 389 CA LEU A 28 -4.611 0.875 -1.505 1.00 0.00 C ATOM 390 C LEU A 28 -4.143 2.241 -1.998 1.00 0.00 C ATOM 391 O LEU A 28 -2.953 2.553 -1.952 1.00 0.00 O ATOM 392 CB LEU A 28 -5.069 0.022 -2.690 1.00 0.00 C ATOM 393 CG LEU A 28 -4.139 0.003 -3.903 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.864 -0.763 -3.586 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.844 -0.605 -5.106 1.00 0.00 C ATOM 0 H LEU A 28 -6.621 0.830 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.774 0.380 -1.012 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.203 -1.003 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.047 0.380 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.870 1.031 -4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.214 -0.766 -4.461 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.349 -0.284 -2.753 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.114 -1.789 -3.316 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.167 -0.610 -5.960 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.144 -1.627 -4.874 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.728 -0.014 -5.347 1.00 0.00 H new ATOM 407 N ILE A 29 -5.086 3.050 -2.466 1.00 0.00 N ATOM 408 CA ILE A 29 -4.771 4.383 -2.964 1.00 0.00 C ATOM 409 C ILE A 29 -4.067 5.216 -1.897 1.00 0.00 C ATOM 410 O ILE A 29 -3.147 5.976 -2.197 1.00 0.00 O ATOM 411 CB ILE A 29 -6.038 5.126 -3.426 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.666 6.290 -4.347 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.827 5.626 -2.225 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.847 6.874 -5.090 1.00 0.00 C ATOM 0 H ILE A 29 -6.075 2.806 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.106 4.252 -3.817 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.665 4.431 -3.984 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.195 7.075 -3.755 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.925 5.948 -5.070 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.720 6.149 -2.568 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.119 4.780 -1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.209 6.308 -1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.509 7.694 -5.723 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.305 6.103 -5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.579 7.247 -4.374 1.00 0.00 H new ATOM 426 N GLU A 30 -4.507 5.065 -0.652 1.00 0.00 N ATOM 427 CA GLU A 30 -3.918 5.803 0.460 1.00 0.00 C ATOM 428 C GLU A 30 -2.509 5.299 0.762 1.00 0.00 C ATOM 429 O GLU A 30 -1.610 6.083 1.069 1.00 0.00 O ATOM 430 CB GLU A 30 -4.795 5.676 1.707 1.00 0.00 C ATOM 431 CG GLU A 30 -4.438 4.488 2.584 1.00 0.00 C ATOM 432 CD GLU A 30 -3.249 4.764 3.485 1.00 0.00 C ATOM 433 OE1 GLU A 30 -3.202 5.856 4.088 1.00 0.00 O ATOM 434 OE2 GLU A 30 -2.366 3.887 3.586 1.00 0.00 O ATOM 0 H GLU A 30 -5.268 4.439 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.856 6.853 0.174 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.710 6.590 2.295 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.837 5.590 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.299 4.222 3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.218 3.628 1.952 1.00 0.00 H new ATOM 441 N HIS A 31 -2.325 3.986 0.673 1.00 0.00 N ATOM 442 CA HIS A 31 -1.027 3.376 0.937 1.00 0.00 C ATOM 443 C HIS A 31 0.004 3.827 -0.094 1.00 0.00 C ATOM 444 O HIS A 31 1.144 4.137 0.250 1.00 0.00 O ATOM 445 CB HIS A 31 -1.144 1.852 0.926 1.00 0.00 C ATOM 446 CG HIS A 31 0.169 1.152 0.754 1.00 0.00 C ATOM 447 ND1 HIS A 31 0.895 0.644 1.810 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.885 0.875 -0.361 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.002 0.086 1.353 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.020 0.212 0.038 1.00 0.00 N ATOM 0 H HIS A 31 -3.058 3.324 0.420 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.695 3.699 1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.602 1.524 1.859 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.814 1.553 0.120 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.620 0.691 2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.614 1.128 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.763 -0.392 1.952 1.00 0.00 H new ATOM 458 N GLN A 32 -0.405 3.859 -1.358 1.00 0.00 N ATOM 459 CA GLN A 32 0.484 4.269 -2.439 1.00 0.00 C ATOM 460 C GLN A 32 1.325 5.472 -2.023 1.00 0.00 C ATOM 461 O GLN A 32 2.513 5.550 -2.339 1.00 0.00 O ATOM 462 CB GLN A 32 -0.324 4.606 -3.693 1.00 0.00 C ATOM 463 CG GLN A 32 -0.914 3.387 -4.382 1.00 0.00 C ATOM 464 CD GLN A 32 -1.672 3.740 -5.647 1.00 0.00 C ATOM 465 OE1 GLN A 32 -1.386 4.748 -6.294 1.00 0.00 O ATOM 466 NE2 GLN A 32 -2.644 2.911 -6.006 1.00 0.00 N ATOM 0 H GLN A 32 -1.346 3.606 -1.659 1.00 0.00 H new ATOM 0 HA GLN A 32 1.154 3.438 -2.660 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.131 5.287 -3.423 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.318 5.136 -4.397 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.113 2.689 -4.626 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.585 2.874 -3.693 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.847 2.087 -5.440 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.188 3.098 -6.848 1.00 0.00 H new ATOM 475 N VAL A 33 0.702 6.407 -1.314 1.00 0.00 N ATOM 476 CA VAL A 33 1.394 7.606 -0.855 1.00 0.00 C ATOM 477 C VAL A 33 2.661 7.249 -0.085 1.00 0.00 C ATOM 478 O VAL A 33 3.704 7.882 -0.256 1.00 0.00 O ATOM 479 CB VAL A 33 0.487 8.468 0.044 1.00 0.00 C ATOM 480 CG1 VAL A 33 1.249 9.675 0.570 1.00 0.00 C ATOM 481 CG2 VAL A 33 -0.757 8.902 -0.717 1.00 0.00 C ATOM 0 H VAL A 33 -0.281 6.358 -1.045 1.00 0.00 H new ATOM 0 HA VAL A 33 1.661 8.177 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 33 0.172 7.867 0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.593 10.272 1.203 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.107 9.338 1.152 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.594 10.281 -0.268 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.387 9.510 -0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.464 9.486 -1.589 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.312 8.021 -1.040 1.00 0.00 H new ATOM 491 N LEU A 34 2.564 6.230 0.762 1.00 0.00 N ATOM 492 CA LEU A 34 3.703 5.787 1.558 1.00 0.00 C ATOM 493 C LEU A 34 4.979 5.771 0.723 1.00 0.00 C ATOM 494 O LEU A 34 6.061 6.092 1.216 1.00 0.00 O ATOM 495 CB LEU A 34 3.438 4.394 2.132 1.00 0.00 C ATOM 496 CG LEU A 34 2.280 4.285 3.124 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.840 2.837 3.276 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.677 4.868 4.473 1.00 0.00 C ATOM 0 H LEU A 34 1.709 5.695 0.915 1.00 0.00 H new ATOM 0 HA LEU A 34 3.837 6.492 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.245 3.712 1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.346 4.048 2.625 1.00 0.00 H new ATOM 0 HG LEU A 34 1.439 4.859 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.015 2.780 3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.514 2.452 2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.675 2.239 3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.841 4.782 5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.534 4.322 4.868 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.941 5.918 4.352 1.00 0.00 H new ATOM 510 N HIS A 35 4.845 5.397 -0.546 1.00 0.00 N ATOM 511 CA HIS A 35 5.987 5.342 -1.452 1.00 0.00 C ATOM 512 C HIS A 35 6.142 6.657 -2.210 1.00 0.00 C ATOM 513 O HIS A 35 6.519 6.667 -3.382 1.00 0.00 O ATOM 514 CB HIS A 35 5.826 4.186 -2.439 1.00 0.00 C ATOM 515 CG HIS A 35 5.550 2.869 -1.781 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.371 2.324 -0.815 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.537 1.989 -1.952 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.875 1.165 -0.423 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.762 0.938 -1.096 1.00 0.00 N ATOM 0 H HIS A 35 3.957 5.128 -0.970 1.00 0.00 H new ATOM 0 HA HIS A 35 6.885 5.178 -0.857 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.012 4.417 -3.126 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.733 4.101 -3.037 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.227 2.750 -0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.706 2.093 -2.634 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.307 0.513 0.322 1.00 0.00 H new ATOM 527 N MET A 36 5.848 7.763 -1.535 1.00 0.00 N ATOM 528 CA MET A 36 5.955 9.082 -2.146 1.00 0.00 C ATOM 529 C MET A 36 7.302 9.723 -1.823 1.00 0.00 C ATOM 530 O MET A 36 7.896 10.398 -2.662 1.00 0.00 O ATOM 531 CB MET A 36 4.819 9.986 -1.663 1.00 0.00 C ATOM 532 CG MET A 36 4.887 10.307 -0.179 1.00 0.00 C ATOM 533 SD MET A 36 5.875 11.775 0.169 1.00 0.00 S ATOM 534 CE MET A 36 5.088 12.365 1.666 1.00 0.00 C ATOM 0 H MET A 36 5.534 7.772 -0.565 1.00 0.00 H new ATOM 0 HA MET A 36 5.879 8.961 -3.227 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.841 10.917 -2.229 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.865 9.504 -1.879 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.877 10.454 0.204 1.00 0.00 H new ATOM 0 HG3 MET A 36 5.309 9.455 0.354 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.588 13.272 2.007 1.00 0.00 H new ATOM 0 HE2 MET A 36 4.039 12.583 1.464 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.157 11.600 2.439 1.00 0.00 H new ATOM 544 N GLY A 37 7.777 9.506 -0.600 1.00 0.00 N ATOM 545 CA GLY A 37 9.050 10.069 -0.189 1.00 0.00 C ATOM 546 C GLY A 37 9.273 9.967 1.307 1.00 0.00 C ATOM 547 O GLY A 37 9.711 10.926 1.942 1.00 0.00 O ATOM 0 H GLY A 37 7.303 8.951 0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.857 9.553 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.095 11.116 -0.489 1.00 0.00 H new ATOM 551 N GLN A 38 8.968 8.803 1.871 1.00 0.00 N ATOM 552 CA GLN A 38 9.136 8.580 3.302 1.00 0.00 C ATOM 553 C GLN A 38 10.426 9.220 3.805 1.00 0.00 C ATOM 554 O GLN A 38 10.451 9.843 4.867 1.00 0.00 O ATOM 555 CB GLN A 38 9.142 7.082 3.610 1.00 0.00 C ATOM 556 CG GLN A 38 9.094 6.766 5.096 1.00 0.00 C ATOM 557 CD GLN A 38 7.727 7.017 5.702 1.00 0.00 C ATOM 558 OE1 GLN A 38 6.700 6.730 5.087 1.00 0.00 O ATOM 559 NE2 GLN A 38 7.708 7.557 6.916 1.00 0.00 N ATOM 0 H GLN A 38 8.603 8.000 1.359 1.00 0.00 H new ATOM 0 HA GLN A 38 8.296 9.046 3.817 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.287 6.615 3.120 1.00 0.00 H new ATOM 0 HB3 GLN A 38 10.039 6.635 3.181 1.00 0.00 H new ATOM 0 HG2 GLN A 38 9.370 5.723 5.251 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.835 7.372 5.617 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.584 7.779 7.389 1.00 0.00 H new ATOM 0 HE22 GLN A 38 6.818 7.750 7.375 1.00 0.00 H new ATOM 568 N LYS A 39 11.498 9.061 3.036 1.00 0.00 N ATOM 569 CA LYS A 39 12.793 9.623 3.402 1.00 0.00 C ATOM 570 C LYS A 39 12.626 10.982 4.073 1.00 0.00 C ATOM 571 O LYS A 39 12.266 11.965 3.426 1.00 0.00 O ATOM 572 CB LYS A 39 13.681 9.760 2.163 1.00 0.00 C ATOM 573 CG LYS A 39 14.415 8.481 1.796 1.00 0.00 C ATOM 574 CD LYS A 39 13.501 7.497 1.087 1.00 0.00 C ATOM 575 CE LYS A 39 14.290 6.364 0.449 1.00 0.00 C ATOM 576 NZ LYS A 39 14.591 5.280 1.425 1.00 0.00 N ATOM 0 H LYS A 39 11.496 8.547 2.155 1.00 0.00 H new ATOM 0 HA LYS A 39 13.269 8.944 4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.066 10.071 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.411 10.551 2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.263 8.719 1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.818 8.020 2.698 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.784 7.087 1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.927 8.019 0.321 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.724 5.953 -0.387 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.222 6.755 0.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.130 4.527 0.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.153 5.666 2.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.701 4.889 1.795 1.00 0.00 H new ATOM 590 N ASN A 40 12.892 11.031 5.374 1.00 0.00 N ATOM 591 CA ASN A 40 12.772 12.271 6.133 1.00 0.00 C ATOM 592 C ASN A 40 14.086 13.046 6.120 1.00 0.00 C ATOM 593 O ASN A 40 15.091 12.593 6.668 1.00 0.00 O ATOM 594 CB ASN A 40 12.356 11.973 7.575 1.00 0.00 C ATOM 595 CG ASN A 40 11.157 11.047 7.652 1.00 0.00 C ATOM 596 OD1 ASN A 40 10.064 11.391 7.201 1.00 0.00 O ATOM 597 ND2 ASN A 40 11.357 9.867 8.225 1.00 0.00 N ATOM 0 H ASN A 40 13.192 10.227 5.925 1.00 0.00 H new ATOM 0 HA ASN A 40 12.005 12.884 5.660 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.194 11.522 8.106 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.122 12.908 8.083 1.00 0.00 H new ATOM 0 HD21 ASN A 40 10.588 9.202 8.306 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.280 9.625 8.585 1.00 0.00 H new ATOM 604 N SER A 41 14.070 14.217 5.492 1.00 0.00 N ATOM 605 CA SER A 41 15.261 15.054 5.405 1.00 0.00 C ATOM 606 C SER A 41 15.958 15.149 6.758 1.00 0.00 C ATOM 607 O SER A 41 17.059 14.632 6.939 1.00 0.00 O ATOM 608 CB SER A 41 14.891 16.454 4.910 1.00 0.00 C ATOM 609 OG SER A 41 14.196 16.391 3.676 1.00 0.00 O ATOM 0 H SER A 41 13.246 14.608 5.036 1.00 0.00 H new ATOM 0 HA SER A 41 15.947 14.594 4.694 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.272 16.955 5.655 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.795 17.052 4.792 1.00 0.00 H new ATOM 0 HG SER A 41 13.969 17.298 3.382 1.00 0.00 H new ATOM 615 N GLY A 42 15.307 15.815 7.708 1.00 0.00 N ATOM 616 CA GLY A 42 15.878 15.966 9.033 1.00 0.00 C ATOM 617 C GLY A 42 15.715 17.371 9.578 1.00 0.00 C ATOM 618 O GLY A 42 16.635 18.189 9.533 1.00 0.00 O ATOM 0 H GLY A 42 14.394 16.252 7.583 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.403 15.259 9.713 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.938 15.713 9.000 1.00 0.00 H new ATOM 622 N PRO A 43 14.518 17.670 10.105 1.00 0.00 N ATOM 623 CA PRO A 43 14.209 18.987 10.670 1.00 0.00 C ATOM 624 C PRO A 43 14.958 19.250 11.972 1.00 0.00 C ATOM 625 O PRO A 43 14.797 20.302 12.590 1.00 0.00 O ATOM 626 CB PRO A 43 12.701 18.917 10.926 1.00 0.00 C ATOM 627 CG PRO A 43 12.411 17.465 11.093 1.00 0.00 C ATOM 628 CD PRO A 43 13.376 16.745 10.192 1.00 0.00 C ATOM 0 HA PRO A 43 14.506 19.797 10.003 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.424 19.481 11.817 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.138 19.340 10.094 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.542 17.158 12.131 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.380 17.239 10.821 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.671 15.781 10.607 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.941 16.550 9.212 1.00 0.00 H new ATOM 636 N SER A 44 15.778 18.288 12.383 1.00 0.00 N ATOM 637 CA SER A 44 16.550 18.414 13.613 1.00 0.00 C ATOM 638 C SER A 44 17.644 19.466 13.462 1.00 0.00 C ATOM 639 O SER A 44 18.447 19.414 12.529 1.00 0.00 O ATOM 640 CB SER A 44 17.169 17.068 13.993 1.00 0.00 C ATOM 641 OG SER A 44 18.282 16.768 13.168 1.00 0.00 O ATOM 0 H SER A 44 15.925 17.412 11.881 1.00 0.00 H new ATOM 0 HA SER A 44 15.873 18.730 14.407 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.481 17.090 15.037 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.421 16.281 13.900 1.00 0.00 H new ATOM 0 HG SER A 44 18.619 17.593 12.761 1.00 0.00 H new ATOM 647 N SER A 45 17.670 20.422 14.386 1.00 0.00 N ATOM 648 CA SER A 45 18.664 21.489 14.354 1.00 0.00 C ATOM 649 C SER A 45 18.875 21.992 12.929 1.00 0.00 C ATOM 650 O SER A 45 20.006 22.100 12.458 1.00 0.00 O ATOM 651 CB SER A 45 19.990 20.997 14.935 1.00 0.00 C ATOM 652 OG SER A 45 19.849 20.641 16.300 1.00 0.00 O ATOM 0 H SER A 45 17.015 20.479 15.165 1.00 0.00 H new ATOM 0 HA SER A 45 18.294 22.315 14.961 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.343 20.137 14.366 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.746 21.776 14.836 1.00 0.00 H new ATOM 0 HG SER A 45 20.710 20.328 16.647 1.00 0.00 H new ATOM 658 N GLY A 46 17.775 22.298 12.247 1.00 0.00 N ATOM 659 CA GLY A 46 17.860 22.786 10.883 1.00 0.00 C ATOM 660 C GLY A 46 17.374 21.768 9.871 1.00 0.00 C ATOM 661 O GLY A 46 16.828 22.160 8.841 1.00 0.00 O ATOM 0 H GLY A 46 16.827 22.217 12.615 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.269 23.697 10.789 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.893 23.051 10.659 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.609 -0.581 -0.869 1.00 0.00 ZN