USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 293 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 30 HIS HE2 : A 30 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.00755 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00536 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 91:sc= 0.00569 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.661 24.891 -5.170 1.00 0.00 N ATOM 2 CA GLY A 1 -19.788 24.652 -4.036 1.00 0.00 C ATOM 3 C GLY A 1 -18.690 23.656 -4.349 1.00 0.00 C ATOM 4 O GLY A 1 -18.149 23.645 -5.455 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.912 25.900 -5.209 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.172 24.622 -6.047 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.526 24.323 -5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.340 25.595 -3.721 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.379 24.284 -3.197 1.00 0.00 H new ATOM 8 N SER A 2 -18.357 22.817 -3.373 1.00 0.00 N ATOM 9 CA SER A 2 -17.312 21.815 -3.549 1.00 0.00 C ATOM 10 C SER A 2 -17.657 20.532 -2.799 1.00 0.00 C ATOM 11 O SER A 2 -17.984 20.563 -1.612 1.00 0.00 O ATOM 12 CB SER A 2 -15.968 22.359 -3.060 1.00 0.00 C ATOM 13 OG SER A 2 -15.599 23.524 -3.777 1.00 0.00 O ATOM 0 H SER A 2 -18.796 22.811 -2.452 1.00 0.00 H new ATOM 0 HA SER A 2 -17.239 21.585 -4.612 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.030 22.587 -1.996 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.198 21.596 -3.178 1.00 0.00 H new ATOM 0 HG SER A 2 -14.738 23.853 -3.445 1.00 0.00 H new ATOM 19 N SER A 3 -17.582 19.406 -3.500 1.00 0.00 N ATOM 20 CA SER A 3 -17.890 18.112 -2.903 1.00 0.00 C ATOM 21 C SER A 3 -16.870 17.753 -1.826 1.00 0.00 C ATOM 22 O SER A 3 -15.943 16.981 -2.066 1.00 0.00 O ATOM 23 CB SER A 3 -17.917 17.023 -3.978 1.00 0.00 C ATOM 24 OG SER A 3 -18.012 15.735 -3.396 1.00 0.00 O ATOM 0 H SER A 3 -17.311 19.363 -4.482 1.00 0.00 H new ATOM 0 HA SER A 3 -18.874 18.180 -2.439 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.763 17.187 -4.645 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.014 17.085 -4.586 1.00 0.00 H new ATOM 0 HG SER A 3 -18.029 15.057 -4.103 1.00 0.00 H new ATOM 30 N GLY A 4 -17.048 18.322 -0.638 1.00 0.00 N ATOM 31 CA GLY A 4 -16.136 18.052 0.459 1.00 0.00 C ATOM 32 C GLY A 4 -16.770 18.295 1.814 1.00 0.00 C ATOM 33 O GLY A 4 -16.980 19.440 2.212 1.00 0.00 O ATOM 0 H GLY A 4 -17.808 18.965 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.798 17.017 0.400 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.253 18.682 0.356 1.00 0.00 H new ATOM 37 N SER A 5 -17.079 17.214 2.523 1.00 0.00 N ATOM 38 CA SER A 5 -17.699 17.315 3.839 1.00 0.00 C ATOM 39 C SER A 5 -16.676 17.735 4.890 1.00 0.00 C ATOM 40 O SER A 5 -16.857 18.736 5.584 1.00 0.00 O ATOM 41 CB SER A 5 -18.331 15.978 4.233 1.00 0.00 C ATOM 42 OG SER A 5 -19.011 16.081 5.472 1.00 0.00 O ATOM 0 H SER A 5 -16.910 16.259 2.208 1.00 0.00 H new ATOM 0 HA SER A 5 -18.478 18.076 3.789 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.028 15.659 3.458 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.558 15.213 4.301 1.00 0.00 H new ATOM 0 HG SER A 5 -19.407 15.214 5.701 1.00 0.00 H new ATOM 48 N SER A 6 -15.600 16.963 5.002 1.00 0.00 N ATOM 49 CA SER A 6 -14.549 17.252 5.971 1.00 0.00 C ATOM 50 C SER A 6 -13.177 17.242 5.303 1.00 0.00 C ATOM 51 O SER A 6 -12.467 16.238 5.333 1.00 0.00 O ATOM 52 CB SER A 6 -14.581 16.231 7.110 1.00 0.00 C ATOM 53 OG SER A 6 -13.421 16.331 7.917 1.00 0.00 O ATOM 0 H SER A 6 -15.433 16.133 4.434 1.00 0.00 H new ATOM 0 HA SER A 6 -14.729 18.247 6.379 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.469 16.392 7.722 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.656 15.224 6.698 1.00 0.00 H new ATOM 0 HG SER A 6 -13.466 15.669 8.638 1.00 0.00 H new ATOM 59 N GLY A 7 -12.811 18.370 4.701 1.00 0.00 N ATOM 60 CA GLY A 7 -11.526 18.471 4.034 1.00 0.00 C ATOM 61 C GLY A 7 -11.518 17.781 2.684 1.00 0.00 C ATOM 62 O GLY A 7 -12.548 17.692 2.018 1.00 0.00 O ATOM 0 H GLY A 7 -13.381 19.215 4.663 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.270 19.522 3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.756 18.032 4.668 1.00 0.00 H new ATOM 66 N GLY A 8 -10.350 17.292 2.278 1.00 0.00 N ATOM 67 CA GLY A 8 -10.233 16.615 1.000 1.00 0.00 C ATOM 68 C GLY A 8 -8.815 16.163 0.711 1.00 0.00 C ATOM 69 O GLY A 8 -8.135 16.739 -0.138 1.00 0.00 O ATOM 0 H GLY A 8 -9.483 17.353 2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -10.896 15.750 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -10.567 17.283 0.206 1.00 0.00 H new ATOM 73 N GLU A 9 -8.369 15.130 1.419 1.00 0.00 N ATOM 74 CA GLU A 9 -7.021 14.604 1.234 1.00 0.00 C ATOM 75 C GLU A 9 -6.987 13.099 1.482 1.00 0.00 C ATOM 76 O GLU A 9 -7.299 12.631 2.577 1.00 0.00 O ATOM 77 CB GLU A 9 -6.041 15.310 2.174 1.00 0.00 C ATOM 78 CG GLU A 9 -5.537 16.640 1.640 1.00 0.00 C ATOM 79 CD GLU A 9 -4.635 16.479 0.432 1.00 0.00 C ATOM 80 OE1 GLU A 9 -3.661 15.702 0.519 1.00 0.00 O ATOM 81 OE2 GLU A 9 -4.901 17.130 -0.599 1.00 0.00 O ATOM 0 H GLU A 9 -8.920 14.641 2.125 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.723 14.792 0.203 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.528 15.475 3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.189 14.655 2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.388 17.266 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.993 17.161 2.428 1.00 0.00 H new ATOM 88 N LYS A 10 -6.605 12.345 0.457 1.00 0.00 N ATOM 89 CA LYS A 10 -6.527 10.893 0.561 1.00 0.00 C ATOM 90 C LYS A 10 -7.892 10.298 0.896 1.00 0.00 C ATOM 91 O LYS A 10 -8.053 9.563 1.871 1.00 0.00 O ATOM 92 CB LYS A 10 -5.508 10.491 1.630 1.00 0.00 C ATOM 93 CG LYS A 10 -4.183 11.224 1.513 1.00 0.00 C ATOM 94 CD LYS A 10 -3.294 10.964 2.718 1.00 0.00 C ATOM 95 CE LYS A 10 -1.823 11.133 2.371 1.00 0.00 C ATOM 96 NZ LYS A 10 -1.455 12.565 2.196 1.00 0.00 N ATOM 0 H LYS A 10 -6.344 12.716 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.205 10.501 -0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.933 10.681 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.327 9.418 1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.669 10.907 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.365 12.294 1.418 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.560 11.649 3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.468 9.954 3.089 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.211 10.695 3.160 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.601 10.586 1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.445 12.637 1.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.020 12.977 1.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.643 13.082 3.079 1.00 0.00 H new ATOM 110 N PRO A 11 -8.897 10.620 0.069 1.00 0.00 N ATOM 111 CA PRO A 11 -10.265 10.126 0.256 1.00 0.00 C ATOM 112 C PRO A 11 -10.385 8.632 -0.022 1.00 0.00 C ATOM 113 O PRO A 11 -11.479 8.069 0.017 1.00 0.00 O ATOM 114 CB PRO A 11 -11.074 10.927 -0.767 1.00 0.00 C ATOM 115 CG PRO A 11 -10.089 11.300 -1.821 1.00 0.00 C ATOM 116 CD PRO A 11 -8.777 11.491 -1.112 1.00 0.00 C ATOM 0 HA PRO A 11 -10.607 10.252 1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -11.889 10.333 -1.180 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.522 11.811 -0.313 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.013 10.520 -2.578 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -10.392 12.213 -2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.935 11.202 -1.741 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.621 12.532 -0.829 1.00 0.00 H new ATOM 124 N TYR A 12 -9.254 7.995 -0.303 1.00 0.00 N ATOM 125 CA TYR A 12 -9.233 6.565 -0.590 1.00 0.00 C ATOM 126 C TYR A 12 -8.364 5.820 0.419 1.00 0.00 C ATOM 127 O TYR A 12 -7.175 5.586 0.200 1.00 0.00 O ATOM 128 CB TYR A 12 -8.716 6.316 -2.008 1.00 0.00 C ATOM 129 CG TYR A 12 -9.583 6.928 -3.085 1.00 0.00 C ATOM 130 CD1 TYR A 12 -9.457 8.269 -3.427 1.00 0.00 C ATOM 131 CD2 TYR A 12 -10.528 6.166 -3.760 1.00 0.00 C ATOM 132 CE1 TYR A 12 -10.248 8.833 -4.409 1.00 0.00 C ATOM 133 CE2 TYR A 12 -11.322 6.721 -4.745 1.00 0.00 C ATOM 134 CZ TYR A 12 -11.178 8.054 -5.066 1.00 0.00 C ATOM 135 OH TYR A 12 -11.968 8.611 -6.046 1.00 0.00 O ATOM 0 H TYR A 12 -8.340 8.446 -0.338 1.00 0.00 H new ATOM 0 HA TYR A 12 -10.253 6.189 -0.511 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.707 6.719 -2.094 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -8.646 5.241 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.728 8.881 -2.916 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -10.644 5.122 -3.511 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -10.139 9.878 -4.661 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -12.051 6.114 -5.261 1.00 0.00 H new ATOM 0 HH TYR A 12 -12.569 7.927 -6.410 1.00 0.00 H new ATOM 145 N PRO A 13 -8.971 5.437 1.552 1.00 0.00 N ATOM 146 CA PRO A 13 -8.273 4.711 2.617 1.00 0.00 C ATOM 147 C PRO A 13 -7.917 3.286 2.211 1.00 0.00 C ATOM 148 O PRO A 13 -8.688 2.613 1.526 1.00 0.00 O ATOM 149 CB PRO A 13 -9.287 4.703 3.764 1.00 0.00 C ATOM 150 CG PRO A 13 -10.614 4.830 3.097 1.00 0.00 C ATOM 151 CD PRO A 13 -10.385 5.682 1.880 1.00 0.00 C ATOM 0 HA PRO A 13 -7.322 5.179 2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.222 3.782 4.344 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.110 5.528 4.454 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.007 3.852 2.820 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -11.344 5.290 3.764 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.043 5.396 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.573 6.736 2.086 1.00 0.00 H new ATOM 159 N CYS A 14 -6.744 2.829 2.637 1.00 0.00 N ATOM 160 CA CYS A 14 -6.285 1.483 2.317 1.00 0.00 C ATOM 161 C CYS A 14 -7.189 0.434 2.957 1.00 0.00 C ATOM 162 O CYS A 14 -7.940 0.731 3.885 1.00 0.00 O ATOM 163 CB CYS A 14 -4.843 1.287 2.791 1.00 0.00 C ATOM 164 SG CYS A 14 -4.247 -0.430 2.669 1.00 0.00 S ATOM 0 H CYS A 14 -6.094 3.372 3.205 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.325 1.360 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.188 1.930 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.765 1.615 3.828 1.00 0.00 H new ATOM 169 N GLU A 15 -7.111 -0.794 2.453 1.00 0.00 N ATOM 170 CA GLU A 15 -7.923 -1.887 2.975 1.00 0.00 C ATOM 171 C GLU A 15 -7.116 -2.751 3.940 1.00 0.00 C ATOM 172 O GLU A 15 -7.631 -3.206 4.962 1.00 0.00 O ATOM 173 CB GLU A 15 -8.458 -2.747 1.828 1.00 0.00 C ATOM 174 CG GLU A 15 -8.960 -4.110 2.273 1.00 0.00 C ATOM 175 CD GLU A 15 -10.023 -4.671 1.347 1.00 0.00 C ATOM 176 OE1 GLU A 15 -11.150 -4.133 1.344 1.00 0.00 O ATOM 177 OE2 GLU A 15 -9.727 -5.647 0.626 1.00 0.00 O ATOM 0 H GLU A 15 -6.494 -1.057 1.684 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.764 -1.455 3.518 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.270 -2.214 1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.669 -2.883 1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.121 -4.804 2.320 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.366 -4.032 3.281 1.00 0.00 H new ATOM 184 N ILE A 16 -5.849 -2.974 3.607 1.00 0.00 N ATOM 185 CA ILE A 16 -4.971 -3.784 4.443 1.00 0.00 C ATOM 186 C ILE A 16 -4.701 -3.100 5.779 1.00 0.00 C ATOM 187 O ILE A 16 -5.224 -3.511 6.816 1.00 0.00 O ATOM 188 CB ILE A 16 -3.629 -4.065 3.743 1.00 0.00 C ATOM 189 CG1 ILE A 16 -3.867 -4.720 2.381 1.00 0.00 C ATOM 190 CG2 ILE A 16 -2.752 -4.950 4.616 1.00 0.00 C ATOM 191 CD1 ILE A 16 -3.994 -3.726 1.247 1.00 0.00 C ATOM 0 H ILE A 16 -5.408 -2.605 2.765 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.485 -4.729 4.618 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.113 -3.118 3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.044 -5.402 2.166 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.775 -5.322 2.430 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.807 -5.140 4.108 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.560 -4.449 5.565 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.261 -5.896 4.802 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.161 -4.260 0.312 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.835 -3.060 1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.077 -3.141 1.172 1.00 0.00 H new ATOM 203 N CYS A 17 -3.884 -2.053 5.747 1.00 0.00 N ATOM 204 CA CYS A 17 -3.544 -1.310 6.955 1.00 0.00 C ATOM 205 C CYS A 17 -4.537 -0.175 7.192 1.00 0.00 C ATOM 206 O CYS A 17 -5.046 -0.003 8.299 1.00 0.00 O ATOM 207 CB CYS A 17 -2.125 -0.748 6.851 1.00 0.00 C ATOM 208 SG CYS A 17 -1.880 0.400 5.458 1.00 0.00 S ATOM 0 H CYS A 17 -3.445 -1.699 4.897 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.594 -1.996 7.800 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.881 -0.233 7.780 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.424 -1.577 6.753 1.00 0.00 H new ATOM 213 N GLY A 18 -4.807 0.596 6.143 1.00 0.00 N ATOM 214 CA GLY A 18 -5.737 1.705 6.258 1.00 0.00 C ATOM 215 C GLY A 18 -5.190 2.984 5.657 1.00 0.00 C ATOM 216 O GLY A 18 -5.951 3.853 5.228 1.00 0.00 O ATOM 0 H GLY A 18 -4.399 0.473 5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.672 1.444 5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.970 1.872 7.310 1.00 0.00 H new ATOM 220 N THR A 19 -3.867 3.104 5.626 1.00 0.00 N ATOM 221 CA THR A 19 -3.219 4.288 5.077 1.00 0.00 C ATOM 222 C THR A 19 -3.919 4.759 3.807 1.00 0.00 C ATOM 223 O THR A 19 -4.071 3.998 2.852 1.00 0.00 O ATOM 224 CB THR A 19 -1.735 4.021 4.761 1.00 0.00 C ATOM 225 OG1 THR A 19 -0.999 3.849 5.978 1.00 0.00 O ATOM 226 CG2 THR A 19 -1.137 5.167 3.959 1.00 0.00 C ATOM 0 H THR A 19 -3.223 2.395 5.975 1.00 0.00 H new ATOM 0 HA THR A 19 -3.287 5.066 5.837 1.00 0.00 H new ATOM 0 HB THR A 19 -1.671 3.110 4.165 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.983 2.899 6.219 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.089 4.955 3.748 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.681 5.277 3.021 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.212 6.091 4.533 1.00 0.00 H new ATOM 234 N ARG A 20 -4.344 6.019 3.804 1.00 0.00 N ATOM 235 CA ARG A 20 -5.029 6.591 2.651 1.00 0.00 C ATOM 236 C ARG A 20 -4.026 7.119 1.629 1.00 0.00 C ATOM 237 O ARG A 20 -2.826 7.180 1.896 1.00 0.00 O ATOM 238 CB ARG A 20 -5.963 7.718 3.094 1.00 0.00 C ATOM 239 CG ARG A 20 -6.837 7.353 4.283 1.00 0.00 C ATOM 240 CD ARG A 20 -7.157 8.572 5.134 1.00 0.00 C ATOM 241 NE ARG A 20 -6.165 8.783 6.185 1.00 0.00 N ATOM 242 CZ ARG A 20 -6.207 8.179 7.367 1.00 0.00 C ATOM 243 NH1 ARG A 20 -7.187 7.331 7.648 1.00 0.00 N ATOM 244 NH2 ARG A 20 -5.267 8.422 8.271 1.00 0.00 N ATOM 0 H ARG A 20 -4.226 6.662 4.587 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.618 5.803 2.182 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.366 8.594 3.348 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.602 7.999 2.257 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.764 6.901 3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.330 6.605 4.893 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.204 9.456 4.498 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.142 8.451 5.585 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.398 9.430 6.001 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.911 7.141 6.955 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.216 6.869 8.557 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.511 9.073 8.058 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.300 7.958 9.179 1.00 0.00 H new ATOM 258 N PHE A 21 -4.527 7.498 0.458 1.00 0.00 N ATOM 259 CA PHE A 21 -3.675 8.019 -0.605 1.00 0.00 C ATOM 260 C PHE A 21 -4.401 9.097 -1.404 1.00 0.00 C ATOM 261 O PHE A 21 -5.561 8.930 -1.782 1.00 0.00 O ATOM 262 CB PHE A 21 -3.235 6.887 -1.536 1.00 0.00 C ATOM 263 CG PHE A 21 -2.220 5.966 -0.921 1.00 0.00 C ATOM 264 CD1 PHE A 21 -2.584 5.086 0.086 1.00 0.00 C ATOM 265 CD2 PHE A 21 -0.903 5.979 -1.351 1.00 0.00 C ATOM 266 CE1 PHE A 21 -1.652 4.238 0.653 1.00 0.00 C ATOM 267 CE2 PHE A 21 0.033 5.133 -0.788 1.00 0.00 C ATOM 268 CZ PHE A 21 -0.342 4.261 0.215 1.00 0.00 C ATOM 0 H PHE A 21 -5.518 7.454 0.221 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.793 8.465 -0.145 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.110 6.307 -1.829 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.819 7.317 -2.447 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.607 5.063 0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.605 6.659 -2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.947 3.558 1.438 1.00 0.00 H new ATOM 0 HE2 PHE A 21 1.057 5.154 -1.132 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.388 3.598 0.656 1.00 0.00 H new ATOM 278 N ARG A 22 -3.710 10.204 -1.656 1.00 0.00 N ATOM 279 CA ARG A 22 -4.288 11.311 -2.409 1.00 0.00 C ATOM 280 C ARG A 22 -5.230 10.797 -3.494 1.00 0.00 C ATOM 281 O ARG A 22 -6.354 11.281 -3.636 1.00 0.00 O ATOM 282 CB ARG A 22 -3.183 12.160 -3.038 1.00 0.00 C ATOM 283 CG ARG A 22 -2.344 11.409 -4.059 1.00 0.00 C ATOM 284 CD ARG A 22 -0.993 12.075 -4.269 1.00 0.00 C ATOM 285 NE ARG A 22 -1.119 13.368 -4.936 1.00 0.00 N ATOM 286 CZ ARG A 22 -0.179 14.307 -4.901 1.00 0.00 C ATOM 287 NH1 ARG A 22 0.948 14.097 -4.236 1.00 0.00 N ATOM 288 NH2 ARG A 22 -0.367 15.459 -5.533 1.00 0.00 N ATOM 0 H ARG A 22 -2.749 10.358 -1.350 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.861 11.928 -1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.633 13.029 -3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.531 12.534 -2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.196 10.382 -3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.879 11.362 -5.007 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.502 12.210 -3.305 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.355 11.421 -4.863 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.975 13.561 -5.457 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.096 13.213 -3.749 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.668 14.819 -4.211 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.233 15.624 -6.046 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.355 16.179 -5.506 1.00 0.00 H new ATOM 302 N HIS A 23 -4.765 9.814 -4.258 1.00 0.00 N ATOM 303 CA HIS A 23 -5.566 9.234 -5.330 1.00 0.00 C ATOM 304 C HIS A 23 -5.726 7.730 -5.136 1.00 0.00 C ATOM 305 O HIS A 23 -5.020 7.118 -4.334 1.00 0.00 O ATOM 306 CB HIS A 23 -4.922 9.519 -6.687 1.00 0.00 C ATOM 307 CG HIS A 23 -5.356 10.817 -7.296 1.00 0.00 C ATOM 308 ND1 HIS A 23 -6.084 10.894 -8.464 1.00 0.00 N ATOM 309 CD2 HIS A 23 -5.162 12.094 -6.890 1.00 0.00 C ATOM 310 CE1 HIS A 23 -6.318 12.162 -8.751 1.00 0.00 C ATOM 311 NE2 HIS A 23 -5.769 12.911 -7.812 1.00 0.00 N ATOM 0 H HIS A 23 -3.838 9.402 -4.155 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.554 9.693 -5.301 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.838 9.526 -6.571 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.164 8.707 -7.372 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.629 12.411 -6.006 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -6.866 12.525 -9.608 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.792 13.930 -7.777 1.00 0.00 H new ATOM 319 N LEU A 24 -6.660 7.139 -5.874 1.00 0.00 N ATOM 320 CA LEU A 24 -6.914 5.706 -5.783 1.00 0.00 C ATOM 321 C LEU A 24 -5.881 4.917 -6.582 1.00 0.00 C ATOM 322 O LEU A 24 -5.120 4.128 -6.022 1.00 0.00 O ATOM 323 CB LEU A 24 -8.321 5.384 -6.289 1.00 0.00 C ATOM 324 CG LEU A 24 -8.769 3.929 -6.147 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.824 3.004 -6.897 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.850 3.537 -4.679 1.00 0.00 C ATOM 0 H LEU A 24 -7.254 7.631 -6.542 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.836 5.415 -4.736 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.031 6.015 -5.755 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.379 5.660 -7.342 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.763 3.830 -6.584 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.159 1.973 -6.785 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.817 3.270 -7.954 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.818 3.105 -6.491 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.170 2.498 -4.597 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.869 3.652 -4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.568 4.180 -4.170 1.00 0.00 H new ATOM 338 N GLN A 25 -5.860 5.139 -7.892 1.00 0.00 N ATOM 339 CA GLN A 25 -4.919 4.450 -8.768 1.00 0.00 C ATOM 340 C GLN A 25 -3.597 4.194 -8.052 1.00 0.00 C ATOM 341 O GLN A 25 -2.950 3.169 -8.267 1.00 0.00 O ATOM 342 CB GLN A 25 -4.676 5.270 -10.036 1.00 0.00 C ATOM 343 CG GLN A 25 -4.218 6.693 -9.762 1.00 0.00 C ATOM 344 CD GLN A 25 -3.450 7.293 -10.924 1.00 0.00 C ATOM 345 OE1 GLN A 25 -4.011 7.543 -11.991 1.00 0.00 O ATOM 346 NE2 GLN A 25 -2.158 7.526 -10.722 1.00 0.00 N ATOM 0 H GLN A 25 -6.483 5.790 -8.370 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.354 3.489 -9.043 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.926 4.767 -10.646 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.595 5.299 -10.621 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.087 7.315 -9.546 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.589 6.703 -8.872 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.734 7.303 -9.821 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.590 7.928 -11.468 1.00 0.00 H new ATOM 355 N THR A 26 -3.199 5.134 -7.200 1.00 0.00 N ATOM 356 CA THR A 26 -1.953 5.012 -6.454 1.00 0.00 C ATOM 357 C THR A 26 -2.081 3.984 -5.335 1.00 0.00 C ATOM 358 O THR A 26 -1.275 3.059 -5.232 1.00 0.00 O ATOM 359 CB THR A 26 -1.526 6.362 -5.849 1.00 0.00 C ATOM 360 OG1 THR A 26 -1.421 7.350 -6.881 1.00 0.00 O ATOM 361 CG2 THR A 26 -0.194 6.234 -5.125 1.00 0.00 C ATOM 0 H THR A 26 -3.722 5.989 -7.010 1.00 0.00 H new ATOM 0 HA THR A 26 -1.192 4.683 -7.161 1.00 0.00 H new ATOM 0 HB THR A 26 -2.285 6.668 -5.129 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.151 8.206 -6.488 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.087 7.200 -4.706 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.285 5.503 -4.322 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.572 5.907 -5.828 1.00 0.00 H new ATOM 369 N LEU A 27 -3.099 4.152 -4.498 1.00 0.00 N ATOM 370 CA LEU A 27 -3.334 3.238 -3.386 1.00 0.00 C ATOM 371 C LEU A 27 -3.228 1.786 -3.842 1.00 0.00 C ATOM 372 O LEU A 27 -2.597 0.960 -3.182 1.00 0.00 O ATOM 373 CB LEU A 27 -4.712 3.492 -2.772 1.00 0.00 C ATOM 374 CG LEU A 27 -5.222 2.426 -1.802 1.00 0.00 C ATOM 375 CD1 LEU A 27 -4.281 2.291 -0.615 1.00 0.00 C ATOM 376 CD2 LEU A 27 -6.630 2.762 -1.332 1.00 0.00 C ATOM 0 H LEU A 27 -3.775 4.913 -4.568 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.568 3.420 -2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.684 4.447 -2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.435 3.594 -3.581 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.253 1.471 -2.326 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.660 1.528 0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.290 2.004 -0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.217 3.245 -0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.977 1.992 -0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.624 3.727 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.299 2.807 -2.191 1.00 0.00 H new ATOM 388 N LYS A 28 -3.848 1.482 -4.977 1.00 0.00 N ATOM 389 CA LYS A 28 -3.822 0.131 -5.525 1.00 0.00 C ATOM 390 C LYS A 28 -2.390 -0.383 -5.638 1.00 0.00 C ATOM 391 O LYS A 28 -2.126 -1.565 -5.423 1.00 0.00 O ATOM 392 CB LYS A 28 -4.495 0.103 -6.899 1.00 0.00 C ATOM 393 CG LYS A 28 -6.002 -0.074 -6.834 1.00 0.00 C ATOM 394 CD LYS A 28 -6.660 0.254 -8.164 1.00 0.00 C ATOM 395 CE LYS A 28 -8.042 -0.372 -8.272 1.00 0.00 C ATOM 396 NZ LYS A 28 -8.546 -0.367 -9.673 1.00 0.00 N ATOM 0 H LYS A 28 -4.375 2.153 -5.536 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.371 -0.521 -4.845 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.269 1.031 -7.424 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.067 -0.709 -7.487 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.237 -1.101 -6.554 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.412 0.570 -6.056 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.740 1.335 -8.275 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.032 -0.105 -8.980 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.006 -1.397 -7.903 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.738 0.172 -7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.490 -0.802 -9.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.605 0.613 -10.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.896 -0.908 -10.278 1.00 0.00 H new ATOM 410 N SER A 29 -1.470 0.515 -5.977 1.00 0.00 N ATOM 411 CA SER A 29 -0.065 0.151 -6.121 1.00 0.00 C ATOM 412 C SER A 29 0.592 -0.030 -4.756 1.00 0.00 C ATOM 413 O SER A 29 1.614 -0.705 -4.630 1.00 0.00 O ATOM 414 CB SER A 29 0.681 1.222 -6.920 1.00 0.00 C ATOM 415 OG SER A 29 0.040 1.473 -8.158 1.00 0.00 O ATOM 0 H SER A 29 -1.672 1.498 -6.157 1.00 0.00 H new ATOM 0 HA SER A 29 -0.013 -0.796 -6.658 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.732 2.143 -6.340 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.707 0.899 -7.097 1.00 0.00 H new ATOM 0 HG SER A 29 0.535 2.162 -8.649 1.00 0.00 H new ATOM 421 N HIS A 30 -0.003 0.577 -3.734 1.00 0.00 N ATOM 422 CA HIS A 30 0.523 0.483 -2.377 1.00 0.00 C ATOM 423 C HIS A 30 0.227 -0.887 -1.774 1.00 0.00 C ATOM 424 O HIS A 30 0.987 -1.389 -0.944 1.00 0.00 O ATOM 425 CB HIS A 30 -0.077 1.581 -1.497 1.00 0.00 C ATOM 426 CG HIS A 30 -0.191 1.197 -0.054 1.00 0.00 C ATOM 427 ND1 HIS A 30 0.895 1.119 0.792 1.00 0.00 N ATOM 428 CD2 HIS A 30 -1.271 0.869 0.692 1.00 0.00 C ATOM 429 CE1 HIS A 30 0.488 0.759 1.996 1.00 0.00 C ATOM 430 NE2 HIS A 30 -0.823 0.601 1.962 1.00 0.00 N ATOM 0 H HIS A 30 -0.850 1.139 -3.820 1.00 0.00 H new ATOM 0 HA HIS A 30 1.604 0.615 -2.423 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.538 2.477 -1.578 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.066 1.838 -1.875 1.00 0.00 H new ATOM 0 HD1 HIS A 30 1.862 1.310 0.529 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.295 0.826 0.352 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.119 0.618 2.861 1.00 0.00 H new ATOM 438 N LEU A 31 -0.881 -1.486 -2.195 1.00 0.00 N ATOM 439 CA LEU A 31 -1.278 -2.798 -1.695 1.00 0.00 C ATOM 440 C LEU A 31 -0.278 -3.869 -2.122 1.00 0.00 C ATOM 441 O LEU A 31 -0.356 -5.016 -1.682 1.00 0.00 O ATOM 442 CB LEU A 31 -2.675 -3.158 -2.203 1.00 0.00 C ATOM 443 CG LEU A 31 -3.683 -2.010 -2.263 1.00 0.00 C ATOM 444 CD1 LEU A 31 -5.099 -2.549 -2.400 1.00 0.00 C ATOM 445 CD2 LEU A 31 -3.564 -1.130 -1.026 1.00 0.00 C ATOM 0 H LEU A 31 -1.520 -1.085 -2.881 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.294 -2.755 -0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.578 -3.583 -3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.083 -3.940 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.460 -1.403 -3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.802 -1.717 -2.441 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.178 -3.136 -3.315 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.333 -3.180 -1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.289 -0.318 -1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.760 -1.726 -0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.558 -0.715 -0.970 1.00 0.00 H new ATOM 457 N ARG A 32 0.661 -3.485 -2.981 1.00 0.00 N ATOM 458 CA ARG A 32 1.677 -4.411 -3.467 1.00 0.00 C ATOM 459 C ARG A 32 2.562 -4.897 -2.322 1.00 0.00 C ATOM 460 O ARG A 32 2.875 -6.084 -2.227 1.00 0.00 O ATOM 461 CB ARG A 32 2.536 -3.742 -4.541 1.00 0.00 C ATOM 462 CG ARG A 32 2.022 -3.960 -5.955 1.00 0.00 C ATOM 463 CD ARG A 32 0.653 -3.327 -6.154 1.00 0.00 C ATOM 464 NE ARG A 32 0.391 -3.020 -7.557 1.00 0.00 N ATOM 465 CZ ARG A 32 -0.098 -3.900 -8.423 1.00 0.00 C ATOM 466 NH1 ARG A 32 -0.378 -5.136 -8.031 1.00 0.00 N ATOM 467 NH2 ARG A 32 -0.310 -3.545 -9.684 1.00 0.00 N ATOM 0 H ARG A 32 0.739 -2.539 -3.355 1.00 0.00 H new ATOM 0 HA ARG A 32 1.169 -5.272 -3.902 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.583 -2.671 -4.342 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.554 -4.125 -4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.728 -3.536 -6.669 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.963 -5.029 -6.161 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.117 -4.003 -5.781 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.587 -2.413 -5.564 1.00 0.00 H new ATOM 0 HE ARG A 32 0.595 -2.078 -7.890 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.218 -5.412 -7.062 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.754 -5.810 -8.698 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.097 -2.595 -9.989 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.686 -4.222 -10.348 1.00 0.00 H new ATOM 481 N ILE A 33 2.961 -3.971 -1.457 1.00 0.00 N ATOM 482 CA ILE A 33 3.809 -4.305 -0.319 1.00 0.00 C ATOM 483 C ILE A 33 3.072 -5.199 0.672 1.00 0.00 C ATOM 484 O ILE A 33 3.682 -6.023 1.355 1.00 0.00 O ATOM 485 CB ILE A 33 4.295 -3.039 0.412 1.00 0.00 C ATOM 486 CG1 ILE A 33 3.163 -2.442 1.251 1.00 0.00 C ATOM 487 CG2 ILE A 33 4.816 -2.018 -0.588 1.00 0.00 C ATOM 488 CD1 ILE A 33 3.613 -1.320 2.160 1.00 0.00 C ATOM 0 H ILE A 33 2.711 -2.984 -1.522 1.00 0.00 H new ATOM 0 HA ILE A 33 4.672 -4.840 -0.715 1.00 0.00 H new ATOM 0 HB ILE A 33 5.111 -3.313 1.080 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.385 -2.069 0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.714 -3.231 1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.156 -1.129 -0.057 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.648 -2.447 -1.146 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.018 -1.745 -1.279 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.759 -0.944 2.724 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.369 -1.693 2.851 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.035 -0.513 1.561 1.00 0.00 H new ATOM 500 N HIS A 34 1.755 -5.033 0.745 1.00 0.00 N ATOM 501 CA HIS A 34 0.934 -5.827 1.651 1.00 0.00 C ATOM 502 C HIS A 34 0.898 -7.288 1.213 1.00 0.00 C ATOM 503 O HIS A 34 1.223 -8.189 1.988 1.00 0.00 O ATOM 504 CB HIS A 34 -0.487 -5.266 1.710 1.00 0.00 C ATOM 505 CG HIS A 34 -0.608 -4.027 2.544 1.00 0.00 C ATOM 506 ND1 HIS A 34 -0.122 -3.937 3.832 1.00 0.00 N ATOM 507 CD2 HIS A 34 -1.161 -2.824 2.267 1.00 0.00 C ATOM 508 CE1 HIS A 34 -0.373 -2.732 4.311 1.00 0.00 C ATOM 509 NE2 HIS A 34 -1.003 -2.036 3.381 1.00 0.00 N ATOM 0 H HIS A 34 1.234 -4.356 0.188 1.00 0.00 H new ATOM 0 HA HIS A 34 1.379 -5.774 2.645 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.824 -5.047 0.697 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.154 -6.030 2.110 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.356 -4.684 4.336 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -1.638 -2.536 1.342 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -0.108 -2.376 5.296 1.00 0.00 H new ATOM 517 N THR A 35 0.500 -7.517 -0.035 1.00 0.00 N ATOM 518 CA THR A 35 0.420 -8.868 -0.575 1.00 0.00 C ATOM 519 C THR A 35 1.654 -9.203 -1.405 1.00 0.00 C ATOM 520 O THR A 35 2.011 -8.471 -2.327 1.00 0.00 O ATOM 521 CB THR A 35 -0.836 -9.051 -1.448 1.00 0.00 C ATOM 522 OG1 THR A 35 -0.965 -10.421 -1.841 1.00 0.00 O ATOM 523 CG2 THR A 35 -0.769 -8.167 -2.685 1.00 0.00 C ATOM 0 H THR A 35 0.228 -6.784 -0.690 1.00 0.00 H new ATOM 0 HA THR A 35 0.364 -9.545 0.277 1.00 0.00 H new ATOM 0 HB THR A 35 -1.706 -8.760 -0.859 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.767 -10.529 -2.394 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.667 -8.313 -3.286 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.701 -7.122 -2.382 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.109 -8.431 -3.274 1.00 0.00 H new ATOM 531 N GLY A 36 2.303 -10.315 -1.072 1.00 0.00 N ATOM 532 CA GLY A 36 3.490 -10.727 -1.797 1.00 0.00 C ATOM 533 C GLY A 36 4.678 -10.954 -0.883 1.00 0.00 C ATOM 534 O GLY A 36 5.429 -11.913 -1.057 1.00 0.00 O ATOM 0 H GLY A 36 2.027 -10.938 -0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.277 -11.645 -2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.744 -9.966 -2.535 1.00 0.00 H new ATOM 538 N SER A 37 4.850 -10.067 0.092 1.00 0.00 N ATOM 539 CA SER A 37 5.958 -10.173 1.034 1.00 0.00 C ATOM 540 C SER A 37 5.528 -9.736 2.431 1.00 0.00 C ATOM 541 O SER A 37 4.431 -9.212 2.619 1.00 0.00 O ATOM 542 CB SER A 37 7.138 -9.321 0.562 1.00 0.00 C ATOM 543 OG SER A 37 6.835 -7.939 0.644 1.00 0.00 O ATOM 0 H SER A 37 4.237 -9.268 0.250 1.00 0.00 H new ATOM 0 HA SER A 37 6.266 -11.218 1.078 1.00 0.00 H new ATOM 0 HB2 SER A 37 8.015 -9.541 1.170 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.390 -9.581 -0.466 1.00 0.00 H new ATOM 0 HG SER A 37 7.606 -7.416 0.338 1.00 0.00 H new ATOM 549 N GLY A 38 6.401 -9.957 3.409 1.00 0.00 N ATOM 550 CA GLY A 38 6.094 -9.582 4.777 1.00 0.00 C ATOM 551 C GLY A 38 6.218 -10.746 5.739 1.00 0.00 C ATOM 552 O GLY A 38 6.979 -11.687 5.514 1.00 0.00 O ATOM 0 H GLY A 38 7.316 -10.389 3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.765 -8.782 5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.080 -9.184 4.822 1.00 0.00 H new ATOM 556 N PRO A 39 5.457 -10.690 6.843 1.00 0.00 N ATOM 557 CA PRO A 39 5.469 -11.740 7.866 1.00 0.00 C ATOM 558 C PRO A 39 4.833 -13.036 7.374 1.00 0.00 C ATOM 559 O PRO A 39 4.716 -14.004 8.125 1.00 0.00 O ATOM 560 CB PRO A 39 4.641 -11.135 9.003 1.00 0.00 C ATOM 561 CG PRO A 39 3.746 -10.149 8.337 1.00 0.00 C ATOM 562 CD PRO A 39 4.527 -9.598 7.176 1.00 0.00 C ATOM 0 HA PRO A 39 6.483 -12.015 8.158 1.00 0.00 H new ATOM 0 HB2 PRO A 39 4.067 -11.900 9.526 1.00 0.00 H new ATOM 0 HB3 PRO A 39 5.279 -10.653 9.744 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.826 -10.624 7.998 1.00 0.00 H new ATOM 0 HG3 PRO A 39 3.459 -9.355 9.026 1.00 0.00 H new ATOM 0 HD2 PRO A 39 3.878 -9.352 6.335 1.00 0.00 H new ATOM 0 HD3 PRO A 39 5.059 -8.685 7.446 1.00 0.00 H new ATOM 570 N SER A 40 4.424 -13.046 6.110 1.00 0.00 N ATOM 571 CA SER A 40 3.797 -14.222 5.519 1.00 0.00 C ATOM 572 C SER A 40 4.849 -15.237 5.082 1.00 0.00 C ATOM 573 O SER A 40 4.754 -15.820 4.002 1.00 0.00 O ATOM 574 CB SER A 40 2.933 -13.819 4.323 1.00 0.00 C ATOM 575 OG SER A 40 3.716 -13.215 3.308 1.00 0.00 O ATOM 0 H SER A 40 4.516 -12.253 5.475 1.00 0.00 H new ATOM 0 HA SER A 40 3.164 -14.684 6.276 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.428 -14.698 3.922 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.157 -13.126 4.648 1.00 0.00 H new ATOM 0 HG SER A 40 3.140 -12.968 2.554 1.00 0.00 H new ATOM 581 N SER A 41 5.852 -15.443 5.929 1.00 0.00 N ATOM 582 CA SER A 41 6.924 -16.384 5.630 1.00 0.00 C ATOM 583 C SER A 41 6.360 -17.709 5.126 1.00 0.00 C ATOM 584 O SER A 41 5.700 -18.437 5.867 1.00 0.00 O ATOM 585 CB SER A 41 7.784 -16.622 6.873 1.00 0.00 C ATOM 586 OG SER A 41 8.355 -15.412 7.338 1.00 0.00 O ATOM 0 H SER A 41 5.944 -14.970 6.828 1.00 0.00 H new ATOM 0 HA SER A 41 7.545 -15.952 4.845 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.175 -17.067 7.660 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.575 -17.335 6.641 1.00 0.00 H new ATOM 0 HG SER A 41 8.898 -15.591 8.134 1.00 0.00 H new ATOM 592 N GLY A 42 6.626 -18.015 3.860 1.00 0.00 N ATOM 593 CA GLY A 42 6.137 -19.252 3.278 1.00 0.00 C ATOM 594 C GLY A 42 7.129 -19.868 2.311 1.00 0.00 C ATOM 595 O GLY A 42 7.080 -21.078 2.094 1.00 0.00 O ATOM 0 H GLY A 42 7.171 -17.429 3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.920 -19.964 4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.199 -19.060 2.758 1.00 0.00 H new TER 599 GLY A 42 HETATM 600 ZN ZN A 201 -2.058 -0.285 3.384 1.00 0.00 ZN