USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 32 GLN : amide:sc= 0 X(o=0,f=-0.12) 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -114:sc= -0.46 (180deg=-1.04) USER MOD Single : A 19 GLN : amide:sc= -2.75! C(o=-2.7!,f=-7.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0029 X(o=-0.0029,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 34 THR OG1 : rot -55:sc= 1.08 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.594 -30.594 2.247 1.00 0.00 N ATOM 2 CA GLY A 1 8.380 -29.159 2.274 1.00 0.00 C ATOM 3 C GLY A 1 8.415 -28.594 3.680 1.00 0.00 C ATOM 4 O GLY A 1 7.649 -29.018 4.545 1.00 0.00 O ATOM 0 H1 GLY A 1 8.561 -30.931 1.264 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.524 -30.814 2.657 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.851 -31.066 2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.144 -28.669 1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.417 -28.930 1.817 1.00 0.00 H new ATOM 8 N SER A 2 9.306 -27.635 3.909 1.00 0.00 N ATOM 9 CA SER A 2 9.442 -27.016 5.222 1.00 0.00 C ATOM 10 C SER A 2 9.437 -25.494 5.108 1.00 0.00 C ATOM 11 O SER A 2 8.756 -24.805 5.867 1.00 0.00 O ATOM 12 CB SER A 2 10.731 -27.484 5.900 1.00 0.00 C ATOM 13 OG SER A 2 10.638 -28.844 6.288 1.00 0.00 O ATOM 0 H SER A 2 9.944 -27.270 3.202 1.00 0.00 H new ATOM 0 HA SER A 2 8.590 -27.321 5.830 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.572 -27.353 5.219 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.931 -26.866 6.775 1.00 0.00 H new ATOM 0 HG SER A 2 11.475 -29.120 6.717 1.00 0.00 H new ATOM 19 N SER A 3 10.204 -24.977 4.153 1.00 0.00 N ATOM 20 CA SER A 3 10.292 -23.537 3.940 1.00 0.00 C ATOM 21 C SER A 3 9.084 -23.028 3.160 1.00 0.00 C ATOM 22 O SER A 3 8.885 -23.385 1.999 1.00 0.00 O ATOM 23 CB SER A 3 11.581 -23.189 3.192 1.00 0.00 C ATOM 24 OG SER A 3 11.571 -21.839 2.761 1.00 0.00 O ATOM 0 H SER A 3 10.773 -25.534 3.515 1.00 0.00 H new ATOM 0 HA SER A 3 10.303 -23.050 4.915 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.440 -23.361 3.841 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.695 -23.848 2.331 1.00 0.00 H new ATOM 0 HG SER A 3 12.406 -21.641 2.287 1.00 0.00 H new ATOM 30 N GLY A 4 8.280 -22.190 3.807 1.00 0.00 N ATOM 31 CA GLY A 4 7.101 -21.645 3.159 1.00 0.00 C ATOM 32 C GLY A 4 6.057 -21.176 4.154 1.00 0.00 C ATOM 33 O GLY A 4 4.891 -21.561 4.067 1.00 0.00 O ATOM 0 H GLY A 4 8.424 -21.879 4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.393 -20.810 2.523 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.664 -22.403 2.509 1.00 0.00 H new ATOM 37 N SER A 5 6.477 -20.345 5.102 1.00 0.00 N ATOM 38 CA SER A 5 5.571 -19.828 6.121 1.00 0.00 C ATOM 39 C SER A 5 5.252 -18.358 5.869 1.00 0.00 C ATOM 40 O SER A 5 6.046 -17.633 5.270 1.00 0.00 O ATOM 41 CB SER A 5 6.184 -19.998 7.512 1.00 0.00 C ATOM 42 OG SER A 5 5.312 -19.509 8.517 1.00 0.00 O ATOM 0 H SER A 5 7.439 -20.015 5.186 1.00 0.00 H new ATOM 0 HA SER A 5 4.643 -20.397 6.069 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.397 -21.052 7.692 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.135 -19.467 7.561 1.00 0.00 H new ATOM 0 HG SER A 5 5.726 -19.631 9.397 1.00 0.00 H new ATOM 48 N SER A 6 4.084 -17.924 6.332 1.00 0.00 N ATOM 49 CA SER A 6 3.657 -16.541 6.154 1.00 0.00 C ATOM 50 C SER A 6 3.876 -16.086 4.714 1.00 0.00 C ATOM 51 O SER A 6 4.315 -14.964 4.466 1.00 0.00 O ATOM 52 CB SER A 6 4.419 -15.623 7.112 1.00 0.00 C ATOM 53 OG SER A 6 3.923 -15.742 8.434 1.00 0.00 O ATOM 0 H SER A 6 3.416 -18.510 6.833 1.00 0.00 H new ATOM 0 HA SER A 6 2.592 -16.484 6.377 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.480 -15.873 7.094 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.330 -14.589 6.778 1.00 0.00 H new ATOM 0 HG SER A 6 4.427 -15.147 9.027 1.00 0.00 H new ATOM 59 N GLY A 7 3.565 -16.967 3.768 1.00 0.00 N ATOM 60 CA GLY A 7 3.733 -16.638 2.365 1.00 0.00 C ATOM 61 C GLY A 7 3.051 -15.338 1.987 1.00 0.00 C ATOM 62 O GLY A 7 3.557 -14.255 2.281 1.00 0.00 O ATOM 0 H GLY A 7 3.200 -17.902 3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.796 -16.566 2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.330 -17.446 1.755 1.00 0.00 H new ATOM 66 N THR A 8 1.899 -15.444 1.333 1.00 0.00 N ATOM 67 CA THR A 8 1.148 -14.268 0.912 1.00 0.00 C ATOM 68 C THR A 8 -0.223 -14.225 1.576 1.00 0.00 C ATOM 69 O THR A 8 -0.877 -15.254 1.741 1.00 0.00 O ATOM 70 CB THR A 8 0.967 -14.235 -0.617 1.00 0.00 C ATOM 71 OG1 THR A 8 0.445 -15.487 -1.076 1.00 0.00 O ATOM 72 CG2 THR A 8 2.289 -13.945 -1.313 1.00 0.00 C ATOM 0 H THR A 8 1.465 -16.333 1.083 1.00 0.00 H new ATOM 0 HA THR A 8 1.726 -13.397 1.221 1.00 0.00 H new ATOM 0 HB THR A 8 0.264 -13.438 -0.860 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.331 -15.457 -2.049 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.136 -13.927 -2.392 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.669 -12.978 -0.984 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.011 -14.723 -1.062 1.00 0.00 H new ATOM 80 N GLY A 9 -0.655 -13.026 1.955 1.00 0.00 N ATOM 81 CA GLY A 9 -1.948 -12.871 2.596 1.00 0.00 C ATOM 82 C GLY A 9 -3.100 -13.168 1.657 1.00 0.00 C ATOM 83 O GLY A 9 -2.901 -13.726 0.578 1.00 0.00 O ATOM 0 H GLY A 9 -0.132 -12.159 1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.005 -13.536 3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.044 -11.853 2.973 1.00 0.00 H new ATOM 87 N GLU A 10 -4.308 -12.796 2.069 1.00 0.00 N ATOM 88 CA GLU A 10 -5.496 -13.029 1.257 1.00 0.00 C ATOM 89 C GLU A 10 -6.079 -11.711 0.755 1.00 0.00 C ATOM 90 O GLU A 10 -7.239 -11.647 0.346 1.00 0.00 O ATOM 91 CB GLU A 10 -6.550 -13.792 2.062 1.00 0.00 C ATOM 92 CG GLU A 10 -7.664 -14.374 1.209 1.00 0.00 C ATOM 93 CD GLU A 10 -7.389 -15.805 0.788 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.772 -16.000 -0.280 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.791 -16.729 1.525 1.00 0.00 O ATOM 0 H GLU A 10 -4.489 -12.333 2.959 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.204 -13.629 0.395 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.063 -14.599 2.609 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.984 -13.121 2.804 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.600 -14.336 1.766 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.797 -13.757 0.320 1.00 0.00 H new ATOM 102 N LYS A 11 -5.267 -10.660 0.790 1.00 0.00 N ATOM 103 CA LYS A 11 -5.699 -9.343 0.339 1.00 0.00 C ATOM 104 C LYS A 11 -5.111 -9.017 -1.031 1.00 0.00 C ATOM 105 O LYS A 11 -3.997 -9.419 -1.367 1.00 0.00 O ATOM 106 CB LYS A 11 -5.284 -8.273 1.351 1.00 0.00 C ATOM 107 CG LYS A 11 -6.297 -8.062 2.463 1.00 0.00 C ATOM 108 CD LYS A 11 -6.190 -9.141 3.527 1.00 0.00 C ATOM 109 CE LYS A 11 -6.723 -8.658 4.867 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.940 -7.506 5.393 1.00 0.00 N ATOM 0 H LYS A 11 -4.305 -10.695 1.127 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.786 -9.354 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.327 -8.553 1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.130 -7.330 0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.140 -7.084 2.918 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.303 -8.061 2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.746 -10.023 3.210 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.149 -9.444 3.636 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.768 -8.368 4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.692 -9.476 5.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.443 -7.792 6.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.246 -7.203 4.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.584 -6.717 5.607 1.00 0.00 H new ATOM 124 N PRO A 12 -5.876 -8.270 -1.841 1.00 0.00 N ATOM 125 CA PRO A 12 -5.450 -7.872 -3.186 1.00 0.00 C ATOM 126 C PRO A 12 -4.315 -6.854 -3.157 1.00 0.00 C ATOM 127 O PRO A 12 -3.547 -6.738 -4.113 1.00 0.00 O ATOM 128 CB PRO A 12 -6.712 -7.248 -3.788 1.00 0.00 C ATOM 129 CG PRO A 12 -7.499 -6.779 -2.613 1.00 0.00 C ATOM 130 CD PRO A 12 -7.214 -7.756 -1.506 1.00 0.00 C ATOM 0 HA PRO A 12 -5.061 -8.716 -3.756 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.466 -6.422 -4.455 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.272 -7.976 -4.375 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.207 -5.769 -2.326 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.564 -6.750 -2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.226 -7.272 -0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.955 -8.555 -1.474 1.00 0.00 H new ATOM 138 N PHE A 13 -4.213 -6.119 -2.055 1.00 0.00 N ATOM 139 CA PHE A 13 -3.171 -5.110 -1.902 1.00 0.00 C ATOM 140 C PHE A 13 -2.153 -5.535 -0.848 1.00 0.00 C ATOM 141 O PHE A 13 -2.473 -5.625 0.337 1.00 0.00 O ATOM 142 CB PHE A 13 -3.788 -3.763 -1.518 1.00 0.00 C ATOM 143 CG PHE A 13 -4.942 -3.362 -2.391 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.723 -2.740 -3.610 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.247 -3.606 -1.993 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.783 -2.369 -4.416 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.311 -3.238 -2.795 1.00 0.00 C ATOM 148 CZ PHE A 13 -7.078 -2.618 -4.008 1.00 0.00 C ATOM 0 H PHE A 13 -4.839 -6.203 -1.254 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.657 -5.007 -2.858 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.125 -3.809 -0.482 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.019 -2.992 -1.569 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.712 -2.543 -3.934 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.435 -4.089 -1.046 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.598 -1.885 -5.364 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.323 -3.435 -2.474 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.908 -2.329 -4.636 1.00 0.00 H new ATOM 158 N GLU A 14 -0.926 -5.795 -1.289 1.00 0.00 N ATOM 159 CA GLU A 14 0.138 -6.212 -0.384 1.00 0.00 C ATOM 160 C GLU A 14 1.392 -5.367 -0.593 1.00 0.00 C ATOM 161 O GLU A 14 1.833 -5.160 -1.724 1.00 0.00 O ATOM 162 CB GLU A 14 0.466 -7.691 -0.594 1.00 0.00 C ATOM 163 CG GLU A 14 1.462 -8.243 0.413 1.00 0.00 C ATOM 164 CD GLU A 14 1.849 -9.680 0.123 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.330 -9.951 -0.998 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.672 -10.533 1.017 1.00 0.00 O ATOM 0 H GLU A 14 -0.645 -5.724 -2.267 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.212 -6.066 0.638 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.455 -8.271 -0.536 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.865 -7.827 -1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.358 -7.622 0.410 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.034 -8.181 1.413 1.00 0.00 H new ATOM 173 N CYS A 15 1.961 -4.882 0.505 1.00 0.00 N ATOM 174 CA CYS A 15 3.163 -4.059 0.444 1.00 0.00 C ATOM 175 C CYS A 15 4.256 -4.752 -0.364 1.00 0.00 C ATOM 176 O CYS A 15 4.057 -5.850 -0.885 1.00 0.00 O ATOM 177 CB CYS A 15 3.671 -3.756 1.855 1.00 0.00 C ATOM 178 SG CYS A 15 4.535 -2.160 2.008 1.00 0.00 S ATOM 0 H CYS A 15 1.609 -5.045 1.448 1.00 0.00 H new ATOM 0 HA CYS A 15 2.907 -3.123 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.826 -3.767 2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.346 -4.554 2.166 1.00 0.00 H new ATOM 183 N SER A 16 5.412 -4.104 -0.464 1.00 0.00 N ATOM 184 CA SER A 16 6.536 -4.655 -1.211 1.00 0.00 C ATOM 185 C SER A 16 7.766 -4.793 -0.319 1.00 0.00 C ATOM 186 O SER A 16 8.605 -5.669 -0.531 1.00 0.00 O ATOM 187 CB SER A 16 6.862 -3.767 -2.413 1.00 0.00 C ATOM 188 OG SER A 16 5.732 -3.615 -3.256 1.00 0.00 O ATOM 0 H SER A 16 5.595 -3.196 -0.037 1.00 0.00 H new ATOM 0 HA SER A 16 6.253 -5.646 -1.566 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.196 -2.789 -2.067 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.686 -4.203 -2.978 1.00 0.00 H new ATOM 0 HG SER A 16 5.966 -3.042 -4.016 1.00 0.00 H new ATOM 194 N GLU A 17 7.866 -3.922 0.680 1.00 0.00 N ATOM 195 CA GLU A 17 8.994 -3.946 1.604 1.00 0.00 C ATOM 196 C GLU A 17 8.725 -4.900 2.765 1.00 0.00 C ATOM 197 O GLU A 17 9.451 -5.875 2.963 1.00 0.00 O ATOM 198 CB GLU A 17 9.273 -2.540 2.139 1.00 0.00 C ATOM 199 CG GLU A 17 9.998 -1.645 1.148 1.00 0.00 C ATOM 200 CD GLU A 17 11.188 -2.330 0.505 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.870 -3.112 1.199 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.437 -2.084 -0.694 1.00 0.00 O ATOM 0 H GLU A 17 7.180 -3.191 0.870 1.00 0.00 H new ATOM 0 HA GLU A 17 9.870 -4.300 1.060 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.328 -2.071 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.868 -2.618 3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.301 -1.330 0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.335 -0.743 1.658 1.00 0.00 H new ATOM 209 N CYS A 18 7.678 -4.610 3.531 1.00 0.00 N ATOM 210 CA CYS A 18 7.313 -5.440 4.673 1.00 0.00 C ATOM 211 C CYS A 18 6.309 -6.514 4.266 1.00 0.00 C ATOM 212 O CYS A 18 6.094 -7.483 4.994 1.00 0.00 O ATOM 213 CB CYS A 18 6.726 -4.575 5.791 1.00 0.00 C ATOM 214 SG CYS A 18 5.204 -3.690 5.324 1.00 0.00 S ATOM 0 H CYS A 18 7.068 -3.807 3.381 1.00 0.00 H new ATOM 0 HA CYS A 18 8.215 -5.931 5.037 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.516 -5.208 6.653 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.475 -3.848 6.105 1.00 0.00 H new ATOM 219 N GLN A 19 5.699 -6.335 3.099 1.00 0.00 N ATOM 220 CA GLN A 19 4.718 -7.289 2.596 1.00 0.00 C ATOM 221 C GLN A 19 3.516 -7.378 3.531 1.00 0.00 C ATOM 222 O GLN A 19 3.139 -8.464 3.972 1.00 0.00 O ATOM 223 CB GLN A 19 5.356 -8.670 2.432 1.00 0.00 C ATOM 224 CG GLN A 19 6.307 -8.764 1.250 1.00 0.00 C ATOM 225 CD GLN A 19 5.590 -8.694 -0.084 1.00 0.00 C ATOM 226 OE1 GLN A 19 4.361 -8.738 -0.144 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.356 -8.584 -1.163 1.00 0.00 N ATOM 0 H GLN A 19 5.867 -5.538 2.484 1.00 0.00 H new ATOM 0 HA GLN A 19 4.373 -6.939 1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.897 -8.922 3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.568 -9.414 2.314 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.035 -7.955 1.309 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.864 -9.699 1.310 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.371 -8.551 -1.067 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.929 -8.532 -2.088 1.00 0.00 H new ATOM 236 N LYS A 20 2.919 -6.230 3.830 1.00 0.00 N ATOM 237 CA LYS A 20 1.759 -6.177 4.712 1.00 0.00 C ATOM 238 C LYS A 20 0.465 -6.310 3.917 1.00 0.00 C ATOM 239 O LYS A 20 0.425 -6.014 2.723 1.00 0.00 O ATOM 240 CB LYS A 20 1.753 -4.866 5.502 1.00 0.00 C ATOM 241 CG LYS A 20 1.100 -4.983 6.868 1.00 0.00 C ATOM 242 CD LYS A 20 2.112 -5.349 7.940 1.00 0.00 C ATOM 243 CE LYS A 20 2.261 -6.857 8.075 1.00 0.00 C ATOM 244 NZ LYS A 20 2.655 -7.254 9.455 1.00 0.00 N ATOM 0 H LYS A 20 3.219 -5.323 3.474 1.00 0.00 H new ATOM 0 HA LYS A 20 1.824 -7.013 5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.780 -4.522 5.628 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.231 -4.105 4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.621 -4.038 7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.315 -5.739 6.834 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.078 -4.907 7.696 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.801 -4.926 8.895 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.320 -7.340 7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.010 -7.213 7.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.746 -8.289 9.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.566 -6.814 9.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.928 -6.937 10.128 1.00 0.00 H new ATOM 258 N ALA A 21 -0.593 -6.756 4.587 1.00 0.00 N ATOM 259 CA ALA A 21 -1.890 -6.925 3.943 1.00 0.00 C ATOM 260 C ALA A 21 -2.738 -5.664 4.077 1.00 0.00 C ATOM 261 O ALA A 21 -2.782 -5.044 5.140 1.00 0.00 O ATOM 262 CB ALA A 21 -2.621 -8.120 4.534 1.00 0.00 C ATOM 0 H ALA A 21 -0.577 -7.007 5.576 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.720 -7.106 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.588 -8.234 4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.028 -9.022 4.381 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.772 -7.962 5.602 1.00 0.00 H new ATOM 268 N PHE A 22 -3.409 -5.290 2.993 1.00 0.00 N ATOM 269 CA PHE A 22 -4.254 -4.101 2.990 1.00 0.00 C ATOM 270 C PHE A 22 -5.583 -4.381 2.294 1.00 0.00 C ATOM 271 O PHE A 22 -5.695 -5.314 1.500 1.00 0.00 O ATOM 272 CB PHE A 22 -3.537 -2.941 2.298 1.00 0.00 C ATOM 273 CG PHE A 22 -2.360 -2.417 3.071 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.527 -1.425 4.024 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.088 -2.915 2.844 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.447 -0.941 4.738 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.004 -2.435 3.554 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.183 -1.446 4.501 1.00 0.00 C ATOM 0 H PHE A 22 -3.384 -5.792 2.106 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.457 -3.827 4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.199 -3.268 1.315 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.247 -2.129 2.138 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.513 -1.025 4.211 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.941 -3.687 2.104 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.591 -0.169 5.480 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.983 -2.833 3.368 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.663 -1.068 5.055 1.00 0.00 H new ATOM 288 N ASN A 23 -6.587 -3.565 2.598 1.00 0.00 N ATOM 289 CA ASN A 23 -7.909 -3.725 2.003 1.00 0.00 C ATOM 290 C ASN A 23 -8.056 -2.847 0.763 1.00 0.00 C ATOM 291 O ASN A 23 -8.512 -3.304 -0.285 1.00 0.00 O ATOM 292 CB ASN A 23 -8.995 -3.375 3.021 1.00 0.00 C ATOM 293 CG ASN A 23 -9.098 -4.402 4.133 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.823 -4.105 5.295 1.00 0.00 O ATOM 295 ND2 ASN A 23 -9.495 -5.619 3.779 1.00 0.00 N ATOM 0 H ASN A 23 -6.510 -2.787 3.253 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.023 -4.767 1.705 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.783 -2.397 3.452 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.955 -3.298 2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.582 -6.352 4.483 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.713 -5.821 2.803 1.00 0.00 H new ATOM 302 N THR A 24 -7.667 -1.582 0.891 1.00 0.00 N ATOM 303 CA THR A 24 -7.756 -0.639 -0.217 1.00 0.00 C ATOM 304 C THR A 24 -6.378 -0.123 -0.612 1.00 0.00 C ATOM 305 O THR A 24 -5.494 0.029 0.232 1.00 0.00 O ATOM 306 CB THR A 24 -8.659 0.558 0.136 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.141 1.240 1.284 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.083 0.100 0.410 1.00 0.00 C ATOM 0 H THR A 24 -7.287 -1.187 1.751 1.00 0.00 H new ATOM 0 HA THR A 24 -8.193 -1.179 -1.057 1.00 0.00 H new ATOM 0 HB THR A 24 -8.672 1.239 -0.715 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.719 2.001 1.501 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.702 0.963 0.657 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.484 -0.392 -0.476 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.086 -0.600 1.246 1.00 0.00 H new ATOM 316 N LYS A 25 -6.199 0.145 -1.901 1.00 0.00 N ATOM 317 CA LYS A 25 -4.928 0.647 -2.410 1.00 0.00 C ATOM 318 C LYS A 25 -4.531 1.939 -1.703 1.00 0.00 C ATOM 319 O LYS A 25 -3.444 2.039 -1.135 1.00 0.00 O ATOM 320 CB LYS A 25 -5.016 0.884 -3.919 1.00 0.00 C ATOM 321 CG LYS A 25 -3.726 1.404 -4.530 1.00 0.00 C ATOM 322 CD LYS A 25 -2.632 0.350 -4.500 1.00 0.00 C ATOM 323 CE LYS A 25 -2.704 -0.563 -5.714 1.00 0.00 C ATOM 324 NZ LYS A 25 -1.559 -1.515 -5.761 1.00 0.00 N ATOM 0 H LYS A 25 -6.919 0.023 -2.613 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.164 -0.104 -2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.290 -0.050 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.816 1.596 -4.120 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.908 1.712 -5.560 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.395 2.289 -3.986 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.657 0.837 -4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.723 -0.244 -3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.640 -1.121 -5.693 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.712 0.040 -6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.645 -2.120 -6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.667 -0.983 -5.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.565 -2.108 -4.907 1.00 0.00 H new ATOM 338 N SER A 26 -5.420 2.927 -1.743 1.00 0.00 N ATOM 339 CA SER A 26 -5.161 4.214 -1.108 1.00 0.00 C ATOM 340 C SER A 26 -4.464 4.027 0.236 1.00 0.00 C ATOM 341 O SER A 26 -3.466 4.684 0.526 1.00 0.00 O ATOM 342 CB SER A 26 -6.470 4.983 -0.915 1.00 0.00 C ATOM 343 OG SER A 26 -7.001 5.407 -2.158 1.00 0.00 O ATOM 0 H SER A 26 -6.325 2.861 -2.208 1.00 0.00 H new ATOM 0 HA SER A 26 -4.503 4.788 -1.761 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.195 4.350 -0.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.296 5.849 -0.276 1.00 0.00 H new ATOM 0 HG SER A 26 -7.838 5.894 -2.007 1.00 0.00 H new ATOM 349 N ASN A 27 -4.999 3.125 1.052 1.00 0.00 N ATOM 350 CA ASN A 27 -4.430 2.850 2.366 1.00 0.00 C ATOM 351 C ASN A 27 -2.996 2.346 2.243 1.00 0.00 C ATOM 352 O ASN A 27 -2.105 2.792 2.968 1.00 0.00 O ATOM 353 CB ASN A 27 -5.283 1.820 3.110 1.00 0.00 C ATOM 354 CG ASN A 27 -6.538 2.429 3.704 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.996 3.485 3.267 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.099 1.765 4.708 1.00 0.00 N ATOM 0 H ASN A 27 -5.826 2.572 0.826 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.422 3.781 2.932 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.560 1.019 2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.690 1.368 3.905 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.944 2.127 5.150 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.685 0.893 5.038 1.00 0.00 H new ATOM 363 N LEU A 28 -2.779 1.415 1.321 1.00 0.00 N ATOM 364 CA LEU A 28 -1.452 0.849 1.102 1.00 0.00 C ATOM 365 C LEU A 28 -0.452 1.938 0.726 1.00 0.00 C ATOM 366 O LEU A 28 0.586 2.090 1.372 1.00 0.00 O ATOM 367 CB LEU A 28 -1.504 -0.212 0.002 1.00 0.00 C ATOM 368 CG LEU A 28 -0.161 -0.611 -0.611 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.736 -1.249 0.439 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.370 -1.557 -1.784 1.00 0.00 C ATOM 0 H LEU A 28 -3.505 1.036 0.713 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.124 0.384 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.974 -1.107 0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.151 0.152 -0.796 1.00 0.00 H new ATOM 0 HG LEU A 28 0.330 0.289 -0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.687 -1.527 -0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.913 -0.539 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.251 -2.140 0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.596 -1.830 -2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.883 -2.455 -1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.974 -1.064 -2.546 1.00 0.00 H new ATOM 382 N ILE A 29 -0.771 2.693 -0.319 1.00 0.00 N ATOM 383 CA ILE A 29 0.098 3.769 -0.778 1.00 0.00 C ATOM 384 C ILE A 29 0.538 4.653 0.385 1.00 0.00 C ATOM 385 O ILE A 29 1.730 4.897 0.577 1.00 0.00 O ATOM 386 CB ILE A 29 -0.598 4.643 -1.837 1.00 0.00 C ATOM 387 CG1 ILE A 29 -0.951 3.806 -3.069 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.290 5.816 -2.224 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.020 4.430 -3.938 1.00 0.00 C ATOM 0 H ILE A 29 -1.625 2.579 -0.864 1.00 0.00 H new ATOM 0 HA ILE A 29 0.973 3.298 -1.226 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.521 5.037 -1.411 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.051 3.655 -3.666 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.287 2.821 -2.745 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.217 6.424 -2.973 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.495 6.423 -1.342 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.228 5.442 -2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.219 3.782 -4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.934 4.555 -3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.679 5.403 -4.292 1.00 0.00 H new ATOM 401 N VAL A 30 -0.431 5.130 1.159 1.00 0.00 N ATOM 402 CA VAL A 30 -0.145 5.984 2.305 1.00 0.00 C ATOM 403 C VAL A 30 0.850 5.320 3.250 1.00 0.00 C ATOM 404 O VAL A 30 1.524 5.992 4.032 1.00 0.00 O ATOM 405 CB VAL A 30 -1.428 6.326 3.085 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.094 7.107 4.347 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.394 7.106 2.206 1.00 0.00 C ATOM 0 H VAL A 30 -1.422 4.939 1.013 1.00 0.00 H new ATOM 0 HA VAL A 30 0.289 6.904 1.913 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.912 5.395 3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.013 7.340 4.885 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.443 6.508 4.984 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.587 8.033 4.078 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.295 7.339 2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.921 8.032 1.879 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.659 6.506 1.335 1.00 0.00 H new ATOM 417 N HIS A 31 0.938 3.996 3.174 1.00 0.00 N ATOM 418 CA HIS A 31 1.852 3.240 4.022 1.00 0.00 C ATOM 419 C HIS A 31 3.206 3.064 3.341 1.00 0.00 C ATOM 420 O HIS A 31 4.242 3.423 3.899 1.00 0.00 O ATOM 421 CB HIS A 31 1.256 1.873 4.359 1.00 0.00 C ATOM 422 CG HIS A 31 2.262 0.893 4.879 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.775 0.948 6.158 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.848 -0.173 4.286 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.635 -0.040 6.328 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.697 -0.736 5.207 1.00 0.00 N ATOM 0 H HIS A 31 0.387 3.424 2.533 1.00 0.00 H new ATOM 0 HA HIS A 31 2.000 3.801 4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.469 2.002 5.102 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.787 1.460 3.466 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.529 1.643 6.863 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.679 -0.517 3.276 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.193 -0.244 7.230 1.00 0.00 H new ATOM 434 N GLN A 32 3.188 2.510 2.134 1.00 0.00 N ATOM 435 CA GLN A 32 4.414 2.285 1.378 1.00 0.00 C ATOM 436 C GLN A 32 5.354 3.480 1.499 1.00 0.00 C ATOM 437 O GLN A 32 6.568 3.318 1.624 1.00 0.00 O ATOM 438 CB GLN A 32 4.091 2.022 -0.094 1.00 0.00 C ATOM 439 CG GLN A 32 3.765 0.568 -0.395 1.00 0.00 C ATOM 440 CD GLN A 32 3.673 0.287 -1.881 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.166 1.105 -2.650 1.00 0.00 O ATOM 442 NE2 GLN A 32 4.162 -0.876 -2.296 1.00 0.00 N ATOM 0 H GLN A 32 2.338 2.208 1.658 1.00 0.00 H new ATOM 0 HA GLN A 32 4.912 1.409 1.794 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.246 2.644 -0.389 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.940 2.329 -0.704 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.531 -0.071 0.045 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.820 0.306 0.080 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.574 -1.525 -1.625 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.126 -1.120 -3.286 1.00 0.00 H new ATOM 451 N ARG A 33 4.785 4.681 1.459 1.00 0.00 N ATOM 452 CA ARG A 33 5.573 5.903 1.563 1.00 0.00 C ATOM 453 C ARG A 33 6.352 5.939 2.874 1.00 0.00 C ATOM 454 O ARG A 33 7.500 6.381 2.916 1.00 0.00 O ATOM 455 CB ARG A 33 4.665 7.130 1.463 1.00 0.00 C ATOM 456 CG ARG A 33 3.558 7.155 2.505 1.00 0.00 C ATOM 457 CD ARG A 33 2.707 8.410 2.384 1.00 0.00 C ATOM 458 NE ARG A 33 1.820 8.359 1.224 1.00 0.00 N ATOM 459 CZ ARG A 33 0.898 9.279 0.964 1.00 0.00 C ATOM 460 NH1 ARG A 33 0.743 10.316 1.776 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.129 9.163 -0.111 1.00 0.00 N ATOM 0 H ARG A 33 3.782 4.833 1.355 1.00 0.00 H new ATOM 0 HA ARG A 33 6.285 5.917 0.738 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.271 8.030 1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.218 7.161 0.469 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.927 6.274 2.388 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.995 7.105 3.502 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.113 8.534 3.290 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.356 9.282 2.306 1.00 0.00 H new ATOM 0 HE ARG A 33 1.914 7.574 0.579 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.333 10.409 2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.034 11.021 1.573 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.246 8.367 -0.738 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.579 9.870 -0.310 1.00 0.00 H new ATOM 475 N THR A 34 5.719 5.470 3.945 1.00 0.00 N ATOM 476 CA THR A 34 6.351 5.450 5.258 1.00 0.00 C ATOM 477 C THR A 34 7.771 4.901 5.177 1.00 0.00 C ATOM 478 O THR A 34 8.669 5.369 5.877 1.00 0.00 O ATOM 479 CB THR A 34 5.542 4.603 6.258 1.00 0.00 C ATOM 480 OG1 THR A 34 5.624 3.217 5.906 1.00 0.00 O ATOM 481 CG2 THR A 34 4.085 5.039 6.283 1.00 0.00 C ATOM 0 H THR A 34 4.769 5.099 3.928 1.00 0.00 H new ATOM 0 HA THR A 34 6.383 6.482 5.609 1.00 0.00 H new ATOM 0 HB THR A 34 5.966 4.751 7.251 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.327 3.097 4.980 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.534 4.426 6.997 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.024 6.086 6.580 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.652 4.918 5.290 1.00 0.00 H new ATOM 489 N HIS A 35 7.967 3.906 4.318 1.00 0.00 N ATOM 490 CA HIS A 35 9.279 3.293 4.144 1.00 0.00 C ATOM 491 C HIS A 35 10.281 4.303 3.593 1.00 0.00 C ATOM 492 O HIS A 35 11.346 4.518 4.174 1.00 0.00 O ATOM 493 CB HIS A 35 9.184 2.089 3.206 1.00 0.00 C ATOM 494 CG HIS A 35 8.406 0.945 3.779 1.00 0.00 C ATOM 495 ND1 HIS A 35 8.806 0.250 4.901 1.00 0.00 N ATOM 496 CD2 HIS A 35 7.245 0.375 3.379 1.00 0.00 C ATOM 497 CE1 HIS A 35 7.925 -0.699 5.166 1.00 0.00 C ATOM 498 NE2 HIS A 35 6.968 -0.644 4.257 1.00 0.00 N ATOM 0 H HIS A 35 7.234 3.507 3.732 1.00 0.00 H new ATOM 0 HA HIS A 35 9.627 2.956 5.120 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.719 2.402 2.271 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.190 1.748 2.962 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.650 0.439 5.442 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.648 0.667 2.528 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.978 -1.400 5.986 1.00 0.00 H new ATOM 506 N THR A 36 9.934 4.921 2.468 1.00 0.00 N ATOM 507 CA THR A 36 10.804 5.907 1.838 1.00 0.00 C ATOM 508 C THR A 36 10.580 7.295 2.428 1.00 0.00 C ATOM 509 O THR A 36 9.446 7.761 2.531 1.00 0.00 O ATOM 510 CB THR A 36 10.575 5.966 0.316 1.00 0.00 C ATOM 511 OG1 THR A 36 11.473 6.910 -0.278 1.00 0.00 O ATOM 512 CG2 THR A 36 9.139 6.356 -0.001 1.00 0.00 C ATOM 0 H THR A 36 9.057 4.756 1.975 1.00 0.00 H new ATOM 0 HA THR A 36 11.830 5.594 2.032 1.00 0.00 H new ATOM 0 HB THR A 36 10.765 4.975 -0.096 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.322 6.940 -1.246 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.002 6.391 -1.082 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.459 5.620 0.428 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.926 7.337 0.424 1.00 0.00 H new ATOM 520 N GLY A 37 11.670 7.951 2.815 1.00 0.00 N ATOM 521 CA GLY A 37 11.570 9.280 3.390 1.00 0.00 C ATOM 522 C GLY A 37 12.480 10.279 2.702 1.00 0.00 C ATOM 523 O GLY A 37 13.695 10.256 2.895 1.00 0.00 O ATOM 0 H GLY A 37 12.620 7.586 2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.538 9.626 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.821 9.234 4.450 1.00 0.00 H new ATOM 527 N GLU A 38 11.890 11.157 1.897 1.00 0.00 N ATOM 528 CA GLU A 38 12.657 12.166 1.176 1.00 0.00 C ATOM 529 C GLU A 38 11.986 13.533 1.276 1.00 0.00 C ATOM 530 O GLU A 38 10.764 13.646 1.179 1.00 0.00 O ATOM 531 CB GLU A 38 12.812 11.768 -0.293 1.00 0.00 C ATOM 532 CG GLU A 38 13.536 12.807 -1.132 1.00 0.00 C ATOM 533 CD GLU A 38 13.404 12.550 -2.621 1.00 0.00 C ATOM 534 OE1 GLU A 38 13.385 11.367 -3.018 1.00 0.00 O ATOM 535 OE2 GLU A 38 13.321 13.532 -3.388 1.00 0.00 O ATOM 0 H GLU A 38 10.885 11.190 1.728 1.00 0.00 H new ATOM 0 HA GLU A 38 13.644 12.230 1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.355 10.825 -0.350 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.824 11.593 -0.719 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.139 13.796 -0.901 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.592 12.816 -0.861 1.00 0.00 H new ATOM 542 N LYS A 39 12.794 14.569 1.471 1.00 0.00 N ATOM 543 CA LYS A 39 12.281 15.930 1.583 1.00 0.00 C ATOM 544 C LYS A 39 13.254 16.930 0.968 1.00 0.00 C ATOM 545 O LYS A 39 14.463 16.878 1.196 1.00 0.00 O ATOM 546 CB LYS A 39 12.030 16.282 3.051 1.00 0.00 C ATOM 547 CG LYS A 39 11.249 17.570 3.243 1.00 0.00 C ATOM 548 CD LYS A 39 11.010 17.865 4.714 1.00 0.00 C ATOM 549 CE LYS A 39 9.923 16.972 5.292 1.00 0.00 C ATOM 550 NZ LYS A 39 8.560 17.471 4.958 1.00 0.00 N ATOM 0 H LYS A 39 13.808 14.493 1.555 1.00 0.00 H new ATOM 0 HA LYS A 39 11.339 15.984 1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.487 15.464 3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.988 16.368 3.564 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.794 18.398 2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.292 17.497 2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.936 17.720 5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.726 18.910 4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.043 15.959 4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.035 16.918 6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.847 16.835 5.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.436 18.428 5.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.444 17.498 3.925 1.00 0.00 H new ATOM 564 N PRO A 40 12.717 17.866 0.171 1.00 0.00 N ATOM 565 CA PRO A 40 13.520 18.898 -0.491 1.00 0.00 C ATOM 566 C PRO A 40 14.079 19.919 0.494 1.00 0.00 C ATOM 567 O PRO A 40 13.704 19.934 1.667 1.00 0.00 O ATOM 568 CB PRO A 40 12.525 19.565 -1.444 1.00 0.00 C ATOM 569 CG PRO A 40 11.190 19.326 -0.827 1.00 0.00 C ATOM 570 CD PRO A 40 11.284 17.989 -0.144 1.00 0.00 C ATOM 0 HA PRO A 40 14.393 18.477 -0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.729 20.631 -1.546 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.583 19.132 -2.443 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.943 20.112 -0.114 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.405 19.324 -1.583 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.670 17.954 0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.945 17.182 -0.793 1.00 0.00 H new ATOM 578 N SER A 41 14.979 20.770 0.011 1.00 0.00 N ATOM 579 CA SER A 41 15.592 21.792 0.851 1.00 0.00 C ATOM 580 C SER A 41 14.601 22.310 1.888 1.00 0.00 C ATOM 581 O SER A 41 14.838 22.216 3.092 1.00 0.00 O ATOM 582 CB SER A 41 16.100 22.951 -0.009 1.00 0.00 C ATOM 583 OG SER A 41 17.172 22.538 -0.839 1.00 0.00 O ATOM 0 H SER A 41 15.300 20.772 -0.957 1.00 0.00 H new ATOM 0 HA SER A 41 16.435 21.340 1.374 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.287 23.335 -0.624 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.427 23.769 0.633 1.00 0.00 H new ATOM 0 HG SER A 41 17.478 23.296 -1.380 1.00 0.00 H new ATOM 589 N GLY A 42 13.487 22.858 1.411 1.00 0.00 N ATOM 590 CA GLY A 42 12.475 23.383 2.309 1.00 0.00 C ATOM 591 C GLY A 42 12.876 24.711 2.921 1.00 0.00 C ATOM 592 O GLY A 42 13.615 24.768 3.904 1.00 0.00 O ATOM 0 H GLY A 42 13.268 22.948 0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.539 23.505 1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.289 22.661 3.104 1.00 0.00 H new ATOM 596 N PRO A 43 12.384 25.811 2.332 1.00 0.00 N ATOM 597 CA PRO A 43 12.683 27.165 2.808 1.00 0.00 C ATOM 598 C PRO A 43 12.022 27.467 4.148 1.00 0.00 C ATOM 599 O PRO A 43 12.140 28.574 4.674 1.00 0.00 O ATOM 600 CB PRO A 43 12.104 28.062 1.712 1.00 0.00 C ATOM 601 CG PRO A 43 11.030 27.245 1.081 1.00 0.00 C ATOM 602 CD PRO A 43 11.497 25.818 1.157 1.00 0.00 C ATOM 0 HA PRO A 43 13.750 27.311 2.978 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.705 28.987 2.128 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.867 28.342 0.986 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.083 27.374 1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.866 27.548 0.047 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.662 25.128 1.280 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.027 25.520 0.252 1.00 0.00 H new ATOM 610 N SER A 44 11.326 26.477 4.697 1.00 0.00 N ATOM 611 CA SER A 44 10.643 26.638 5.975 1.00 0.00 C ATOM 612 C SER A 44 11.647 26.718 7.121 1.00 0.00 C ATOM 613 O SER A 44 12.838 26.469 6.936 1.00 0.00 O ATOM 614 CB SER A 44 9.674 25.478 6.210 1.00 0.00 C ATOM 615 OG SER A 44 8.809 25.304 5.102 1.00 0.00 O ATOM 0 H SER A 44 11.220 25.554 4.276 1.00 0.00 H new ATOM 0 HA SER A 44 10.080 27.571 5.943 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.236 24.560 6.384 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.086 25.667 7.108 1.00 0.00 H new ATOM 0 HG SER A 44 8.201 24.556 5.276 1.00 0.00 H new ATOM 621 N SER A 45 11.156 27.067 8.306 1.00 0.00 N ATOM 622 CA SER A 45 12.010 27.184 9.483 1.00 0.00 C ATOM 623 C SER A 45 12.092 25.855 10.228 1.00 0.00 C ATOM 624 O SER A 45 11.075 25.293 10.632 1.00 0.00 O ATOM 625 CB SER A 45 11.480 28.274 10.417 1.00 0.00 C ATOM 626 OG SER A 45 12.319 28.427 11.548 1.00 0.00 O ATOM 0 H SER A 45 10.172 27.274 8.477 1.00 0.00 H new ATOM 0 HA SER A 45 13.011 27.456 9.150 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.415 29.219 9.878 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.470 28.021 10.741 1.00 0.00 H new ATOM 0 HG SER A 45 11.960 29.130 12.129 1.00 0.00 H new ATOM 632 N GLY A 46 13.313 25.358 10.406 1.00 0.00 N ATOM 633 CA GLY A 46 13.507 24.100 11.102 1.00 0.00 C ATOM 634 C GLY A 46 13.573 24.273 12.606 1.00 0.00 C ATOM 635 O GLY A 46 14.650 24.123 13.180 1.00 0.00 O ATOM 0 H GLY A 46 14.170 25.804 10.081 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.691 23.421 10.853 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.428 23.633 10.752 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 5.253 -1.778 4.255 1.00 0.00 ZN