USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 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 Set 1.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl -156:sc= 0 (180deg=-0.413) 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+ -101:sc=-0.00179 (180deg=-0.431) USER MOD Single : A 17 THR OG1 : rot 94:sc= 0.249 USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0388) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 26 SER OG : rot -17:sc= 0.276 USER MOD Single : A 29 ASN : amide:sc= -0.451 K(o=-0.45,f=-1.9!) USER MOD Single : A 36 THR OG1 : rot -65:sc= 1.21 USER MOD Single : A 39 LYS NZ :NH3+ -124:sc= -0.119 (180deg=-0.695) USER MOD Single : A 41 SER OG : rot 23:sc= 1.15 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 11.901 -25.483 -12.783 1.00 0.00 N ATOM 2 CA GLY A 1 12.948 -24.538 -12.442 1.00 0.00 C ATOM 3 C GLY A 1 12.641 -23.764 -11.176 1.00 0.00 C ATOM 4 O GLY A 1 13.137 -24.099 -10.100 1.00 0.00 O ATOM 0 H1 GLY A 1 12.159 -25.987 -13.656 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.786 -26.168 -12.009 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.007 -24.973 -12.929 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.889 -25.073 -12.318 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.085 -23.839 -13.267 1.00 0.00 H new ATOM 8 N SER A 2 11.822 -22.725 -11.303 1.00 0.00 N ATOM 9 CA SER A 2 11.453 -21.897 -10.160 1.00 0.00 C ATOM 10 C SER A 2 9.937 -21.800 -10.026 1.00 0.00 C ATOM 11 O SER A 2 9.209 -21.873 -11.016 1.00 0.00 O ATOM 12 CB SER A 2 12.055 -20.498 -10.301 1.00 0.00 C ATOM 13 OG SER A 2 11.297 -19.705 -11.198 1.00 0.00 O ATOM 0 H SER A 2 11.401 -22.436 -12.186 1.00 0.00 H new ATOM 0 HA SER A 2 11.850 -22.366 -9.260 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.092 -20.014 -9.325 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.082 -20.575 -10.657 1.00 0.00 H new ATOM 0 HG SER A 2 11.701 -18.815 -11.270 1.00 0.00 H new ATOM 19 N SER A 3 9.467 -21.634 -8.794 1.00 0.00 N ATOM 20 CA SER A 3 8.037 -21.530 -8.528 1.00 0.00 C ATOM 21 C SER A 3 7.707 -20.208 -7.843 1.00 0.00 C ATOM 22 O SER A 3 8.599 -19.477 -7.415 1.00 0.00 O ATOM 23 CB SER A 3 7.573 -22.699 -7.657 1.00 0.00 C ATOM 24 OG SER A 3 8.299 -22.749 -6.441 1.00 0.00 O ATOM 0 H SER A 3 10.056 -21.569 -7.964 1.00 0.00 H new ATOM 0 HA SER A 3 7.511 -21.566 -9.482 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.509 -22.598 -7.445 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.703 -23.635 -8.200 1.00 0.00 H new ATOM 0 HG SER A 3 7.982 -23.504 -5.902 1.00 0.00 H new ATOM 30 N GLY A 4 6.415 -19.906 -7.744 1.00 0.00 N ATOM 31 CA GLY A 4 5.988 -18.672 -7.110 1.00 0.00 C ATOM 32 C GLY A 4 4.547 -18.326 -7.429 1.00 0.00 C ATOM 33 O GLY A 4 4.162 -18.256 -8.596 1.00 0.00 O ATOM 0 H GLY A 4 5.657 -20.494 -8.091 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.107 -18.762 -6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.635 -17.857 -7.435 1.00 0.00 H new ATOM 37 N SER A 5 3.749 -18.110 -6.389 1.00 0.00 N ATOM 38 CA SER A 5 2.340 -17.774 -6.563 1.00 0.00 C ATOM 39 C SER A 5 2.074 -16.325 -6.168 1.00 0.00 C ATOM 40 O SER A 5 2.227 -15.948 -5.006 1.00 0.00 O ATOM 41 CB SER A 5 1.464 -18.711 -5.729 1.00 0.00 C ATOM 42 OG SER A 5 1.279 -19.954 -6.384 1.00 0.00 O ATOM 0 H SER A 5 4.053 -18.161 -5.417 1.00 0.00 H new ATOM 0 HA SER A 5 2.090 -17.896 -7.617 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.926 -18.875 -4.755 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.496 -18.244 -5.548 1.00 0.00 H new ATOM 0 HG SER A 5 0.717 -20.535 -5.830 1.00 0.00 H new ATOM 48 N SER A 6 1.675 -15.516 -7.144 1.00 0.00 N ATOM 49 CA SER A 6 1.391 -14.106 -6.901 1.00 0.00 C ATOM 50 C SER A 6 0.345 -13.586 -7.883 1.00 0.00 C ATOM 51 O SER A 6 0.141 -14.159 -8.952 1.00 0.00 O ATOM 52 CB SER A 6 2.672 -13.279 -7.018 1.00 0.00 C ATOM 53 OG SER A 6 3.298 -13.481 -8.273 1.00 0.00 O ATOM 0 H SER A 6 1.541 -15.813 -8.111 1.00 0.00 H new ATOM 0 HA SER A 6 0.995 -14.009 -5.890 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.439 -12.222 -6.891 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.359 -13.552 -6.217 1.00 0.00 H new ATOM 0 HG SER A 6 4.113 -12.940 -8.323 1.00 0.00 H new ATOM 59 N GLY A 7 -0.315 -12.494 -7.510 1.00 0.00 N ATOM 60 CA GLY A 7 -1.332 -11.913 -8.367 1.00 0.00 C ATOM 61 C GLY A 7 -2.619 -11.618 -7.622 1.00 0.00 C ATOM 62 O GLY A 7 -3.176 -10.525 -7.737 1.00 0.00 O ATOM 0 H GLY A 7 -0.164 -12.001 -6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.950 -10.991 -8.805 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.541 -12.595 -9.191 1.00 0.00 H new ATOM 66 N THR A 8 -3.095 -12.594 -6.855 1.00 0.00 N ATOM 67 CA THR A 8 -4.325 -12.435 -6.090 1.00 0.00 C ATOM 68 C THR A 8 -4.110 -11.527 -4.885 1.00 0.00 C ATOM 69 O THR A 8 -3.092 -11.620 -4.200 1.00 0.00 O ATOM 70 CB THR A 8 -4.865 -13.793 -5.605 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.895 -13.592 -4.631 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.749 -14.636 -5.005 1.00 0.00 C ATOM 0 H THR A 8 -2.646 -13.504 -6.747 1.00 0.00 H new ATOM 0 HA THR A 8 -5.056 -11.980 -6.759 1.00 0.00 H new ATOM 0 HB THR A 8 -5.277 -14.323 -6.464 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.234 -14.461 -4.329 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.154 -15.591 -4.669 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.981 -14.813 -5.758 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.311 -14.110 -4.157 1.00 0.00 H new ATOM 80 N ALA A 9 -5.075 -10.649 -4.632 1.00 0.00 N ATOM 81 CA ALA A 9 -4.991 -9.725 -3.507 1.00 0.00 C ATOM 82 C ALA A 9 -6.367 -9.475 -2.899 1.00 0.00 C ATOM 83 O ALA A 9 -7.278 -9.002 -3.577 1.00 0.00 O ATOM 84 CB ALA A 9 -4.360 -8.413 -3.947 1.00 0.00 C ATOM 0 H ALA A 9 -5.924 -10.558 -5.190 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.361 -10.179 -2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.304 -7.733 -3.097 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.356 -8.602 -4.328 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.967 -7.963 -4.732 1.00 0.00 H new ATOM 90 N GLU A 10 -6.510 -9.797 -1.617 1.00 0.00 N ATOM 91 CA GLU A 10 -7.777 -9.607 -0.919 1.00 0.00 C ATOM 92 C GLU A 10 -8.504 -8.370 -1.439 1.00 0.00 C ATOM 93 O GLU A 10 -9.734 -8.332 -1.483 1.00 0.00 O ATOM 94 CB GLU A 10 -7.541 -9.479 0.587 1.00 0.00 C ATOM 95 CG GLU A 10 -8.724 -9.926 1.429 1.00 0.00 C ATOM 96 CD GLU A 10 -9.901 -8.976 1.332 1.00 0.00 C ATOM 97 OE1 GLU A 10 -9.857 -7.909 1.979 1.00 0.00 O ATOM 98 OE2 GLU A 10 -10.867 -9.299 0.609 1.00 0.00 O ATOM 0 H GLU A 10 -5.765 -10.190 -1.041 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.401 -10.480 -1.108 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.667 -10.070 0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.310 -8.440 0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.037 -10.920 1.110 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.413 -10.008 2.471 1.00 0.00 H new ATOM 105 N LYS A 11 -7.736 -7.360 -1.830 1.00 0.00 N ATOM 106 CA LYS A 11 -8.304 -6.121 -2.347 1.00 0.00 C ATOM 107 C LYS A 11 -7.786 -5.829 -3.752 1.00 0.00 C ATOM 108 O LYS A 11 -6.687 -6.233 -4.130 1.00 0.00 O ATOM 109 CB LYS A 11 -7.968 -4.954 -1.416 1.00 0.00 C ATOM 110 CG LYS A 11 -8.421 -5.170 0.018 1.00 0.00 C ATOM 111 CD LYS A 11 -9.904 -5.495 0.092 1.00 0.00 C ATOM 112 CE LYS A 11 -10.719 -4.587 -0.816 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.075 -4.320 -0.260 1.00 0.00 N ATOM 0 H LYS A 11 -6.717 -7.375 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.386 -6.240 -2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.890 -4.790 -1.427 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.432 -4.047 -1.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.847 -5.983 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.214 -4.275 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.064 -6.535 -0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.250 -5.389 1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.191 -3.644 -0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.814 -5.047 -1.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.773 -4.922 -0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.081 -4.532 0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.320 -3.320 -0.407 1.00 0.00 H new ATOM 127 N PRO A 12 -8.595 -5.109 -4.544 1.00 0.00 N ATOM 128 CA PRO A 12 -8.238 -4.746 -5.918 1.00 0.00 C ATOM 129 C PRO A 12 -7.110 -3.721 -5.973 1.00 0.00 C ATOM 130 O PRO A 12 -6.407 -3.609 -6.977 1.00 0.00 O ATOM 131 CB PRO A 12 -9.532 -4.147 -6.475 1.00 0.00 C ATOM 132 CG PRO A 12 -10.265 -3.650 -5.276 1.00 0.00 C ATOM 133 CD PRO A 12 -9.920 -4.595 -4.159 1.00 0.00 C ATOM 0 HA PRO A 12 -7.871 -5.603 -6.483 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.325 -3.338 -7.176 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.115 -4.894 -7.014 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.967 -2.631 -5.031 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.340 -3.633 -5.455 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.889 -4.085 -3.196 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.652 -5.398 -4.071 1.00 0.00 H new ATOM 141 N PHE A 13 -6.943 -2.974 -4.887 1.00 0.00 N ATOM 142 CA PHE A 13 -5.901 -1.957 -4.811 1.00 0.00 C ATOM 143 C PHE A 13 -4.687 -2.478 -4.047 1.00 0.00 C ATOM 144 O PHE A 13 -4.823 -3.095 -2.991 1.00 0.00 O ATOM 145 CB PHE A 13 -6.439 -0.694 -4.136 1.00 0.00 C ATOM 146 CG PHE A 13 -7.797 -0.283 -4.628 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.945 -0.763 -4.018 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.926 0.584 -5.701 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.195 -0.387 -4.470 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.175 0.964 -6.157 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.311 0.479 -5.540 1.00 0.00 C ATOM 0 H PHE A 13 -7.516 -3.054 -4.047 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.592 -1.713 -5.827 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.486 -0.859 -3.060 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.738 0.124 -4.303 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.861 -1.439 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.041 0.967 -6.187 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.082 -0.770 -3.987 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.262 1.640 -6.995 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.288 0.776 -5.893 1.00 0.00 H new ATOM 161 N ARG A 14 -3.501 -2.225 -4.590 1.00 0.00 N ATOM 162 CA ARG A 14 -2.263 -2.669 -3.961 1.00 0.00 C ATOM 163 C ARG A 14 -1.114 -1.721 -4.292 1.00 0.00 C ATOM 164 O ARG A 14 -0.984 -1.257 -5.425 1.00 0.00 O ATOM 165 CB ARG A 14 -1.914 -4.087 -4.418 1.00 0.00 C ATOM 166 CG ARG A 14 -0.790 -4.726 -3.619 1.00 0.00 C ATOM 167 CD ARG A 14 -0.335 -6.035 -4.245 1.00 0.00 C ATOM 168 NE ARG A 14 0.167 -5.846 -5.603 1.00 0.00 N ATOM 169 CZ ARG A 14 0.978 -6.704 -6.213 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.375 -7.804 -5.588 1.00 0.00 N ATOM 171 NH2 ARG A 14 1.392 -6.462 -7.450 1.00 0.00 N ATOM 0 H ARG A 14 -3.371 -1.715 -5.464 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.413 -2.668 -2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.803 -4.713 -4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.631 -4.061 -5.470 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.053 -4.037 -3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.126 -4.907 -2.598 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.446 -6.480 -3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.168 -6.738 -4.261 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.121 -5.010 -6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.058 -7.993 -4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.997 -8.461 -6.058 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.088 -5.617 -7.933 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.014 -7.121 -7.918 1.00 0.00 H new ATOM 185 N CYS A 15 -0.284 -1.435 -3.294 1.00 0.00 N ATOM 186 CA CYS A 15 0.853 -0.542 -3.477 1.00 0.00 C ATOM 187 C CYS A 15 2.091 -1.319 -3.916 1.00 0.00 C ATOM 188 O CYS A 15 2.596 -2.168 -3.181 1.00 0.00 O ATOM 189 CB CYS A 15 1.146 0.217 -2.181 1.00 0.00 C ATOM 190 SG CYS A 15 2.548 1.374 -2.298 1.00 0.00 S ATOM 0 H CYS A 15 -0.378 -1.809 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 15 0.599 0.173 -4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.255 0.772 -1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.348 -0.503 -1.388 1.00 0.00 H new ATOM 195 N ASP A 16 2.574 -1.022 -5.117 1.00 0.00 N ATOM 196 CA ASP A 16 3.754 -1.691 -5.654 1.00 0.00 C ATOM 197 C ASP A 16 5.032 -1.052 -5.119 1.00 0.00 C ATOM 198 O ASP A 16 6.012 -0.894 -5.847 1.00 0.00 O ATOM 199 CB ASP A 16 3.744 -1.640 -7.182 1.00 0.00 C ATOM 200 CG ASP A 16 4.614 -2.715 -7.803 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.849 -3.745 -7.137 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.060 -2.527 -8.954 1.00 0.00 O ATOM 0 H ASP A 16 2.167 -0.322 -5.738 1.00 0.00 H new ATOM 0 HA ASP A 16 3.729 -2.732 -5.333 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.721 -1.753 -7.540 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.090 -0.661 -7.512 1.00 0.00 H new ATOM 207 N THR A 17 5.014 -0.685 -3.841 1.00 0.00 N ATOM 208 CA THR A 17 6.170 -0.061 -3.209 1.00 0.00 C ATOM 209 C THR A 17 6.493 -0.725 -1.876 1.00 0.00 C ATOM 210 O THR A 17 7.614 -1.183 -1.654 1.00 0.00 O ATOM 211 CB THR A 17 5.939 1.444 -2.977 1.00 0.00 C ATOM 212 OG1 THR A 17 5.300 2.024 -4.120 1.00 0.00 O ATOM 213 CG2 THR A 17 7.255 2.159 -2.709 1.00 0.00 C ATOM 0 H THR A 17 4.212 -0.809 -3.224 1.00 0.00 H new ATOM 0 HA THR A 17 7.011 -0.191 -3.890 1.00 0.00 H new ATOM 0 HB THR A 17 5.296 1.560 -2.104 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.329 2.030 -3.984 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.066 3.220 -2.548 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.725 1.736 -1.821 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.918 2.034 -3.565 1.00 0.00 H new ATOM 221 N CYS A 18 5.503 -0.776 -0.991 1.00 0.00 N ATOM 222 CA CYS A 18 5.681 -1.385 0.322 1.00 0.00 C ATOM 223 C CYS A 18 4.814 -2.633 0.465 1.00 0.00 C ATOM 224 O CYS A 18 4.605 -3.133 1.570 1.00 0.00 O ATOM 225 CB CYS A 18 5.336 -0.382 1.424 1.00 0.00 C ATOM 226 SG CYS A 18 3.632 0.256 1.342 1.00 0.00 S ATOM 0 H CYS A 18 4.569 -0.403 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 18 6.727 -1.677 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.489 -0.857 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.030 0.457 1.367 1.00 0.00 H new ATOM 231 N ASP A 19 4.312 -3.130 -0.660 1.00 0.00 N ATOM 232 CA ASP A 19 3.468 -4.319 -0.661 1.00 0.00 C ATOM 233 C ASP A 19 2.254 -4.125 0.241 1.00 0.00 C ATOM 234 O ASP A 19 1.999 -4.928 1.139 1.00 0.00 O ATOM 235 CB ASP A 19 4.270 -5.539 -0.204 1.00 0.00 C ATOM 236 CG ASP A 19 5.152 -6.098 -1.303 1.00 0.00 C ATOM 237 OD1 ASP A 19 5.575 -5.315 -2.179 1.00 0.00 O ATOM 238 OD2 ASP A 19 5.419 -7.318 -1.287 1.00 0.00 O ATOM 0 H ASP A 19 4.475 -2.728 -1.583 1.00 0.00 H new ATOM 0 HA ASP A 19 3.117 -4.485 -1.680 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.889 -5.264 0.650 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.584 -6.314 0.137 1.00 0.00 H new ATOM 243 N LYS A 20 1.508 -3.053 -0.002 1.00 0.00 N ATOM 244 CA LYS A 20 0.320 -2.752 0.787 1.00 0.00 C ATOM 245 C LYS A 20 -0.943 -2.887 -0.057 1.00 0.00 C ATOM 246 O LYS A 20 -0.873 -3.143 -1.259 1.00 0.00 O ATOM 247 CB LYS A 20 0.411 -1.337 1.365 1.00 0.00 C ATOM 248 CG LYS A 20 1.034 -1.284 2.749 1.00 0.00 C ATOM 249 CD LYS A 20 0.716 0.023 3.454 1.00 0.00 C ATOM 250 CE LYS A 20 0.722 -0.143 4.966 1.00 0.00 C ATOM 251 NZ LYS A 20 -0.501 -0.839 5.452 1.00 0.00 N ATOM 0 H LYS A 20 1.706 -2.377 -0.740 1.00 0.00 H new ATOM 0 HA LYS A 20 0.267 -3.470 1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.996 -0.714 0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.589 -0.907 1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.667 -2.119 3.346 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.115 -1.401 2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.447 0.779 3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.260 0.384 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.605 -0.708 5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.795 0.837 5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.543 -0.784 6.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.344 -0.384 5.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.472 -1.837 5.159 1.00 0.00 H new ATOM 265 N SER A 21 -2.097 -2.712 0.580 1.00 0.00 N ATOM 266 CA SER A 21 -3.376 -2.817 -0.113 1.00 0.00 C ATOM 267 C SER A 21 -4.454 -2.017 0.612 1.00 0.00 C ATOM 268 O SER A 21 -4.451 -1.920 1.840 1.00 0.00 O ATOM 269 CB SER A 21 -3.801 -4.282 -0.225 1.00 0.00 C ATOM 270 OG SER A 21 -3.673 -4.947 1.020 1.00 0.00 O ATOM 0 H SER A 21 -2.172 -2.497 1.574 1.00 0.00 H new ATOM 0 HA SER A 21 -3.253 -2.404 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.835 -4.339 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.189 -4.785 -0.974 1.00 0.00 H new ATOM 0 HG SER A 21 -3.952 -5.881 0.922 1.00 0.00 H new ATOM 276 N PHE A 22 -5.375 -1.446 -0.156 1.00 0.00 N ATOM 277 CA PHE A 22 -6.460 -0.653 0.412 1.00 0.00 C ATOM 278 C PHE A 22 -7.807 -1.084 -0.161 1.00 0.00 C ATOM 279 O PHE A 22 -7.877 -1.979 -1.004 1.00 0.00 O ATOM 280 CB PHE A 22 -6.229 0.835 0.140 1.00 0.00 C ATOM 281 CG PHE A 22 -4.929 1.350 0.687 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.721 0.906 0.173 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.914 2.279 1.715 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.523 1.377 0.675 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.718 2.755 2.221 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.522 2.304 1.699 1.00 0.00 C ATOM 0 H PHE A 22 -5.392 -1.517 -1.173 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.474 -0.820 1.489 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.255 1.008 -0.936 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.049 1.407 0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.716 0.183 -0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.847 2.636 2.126 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.589 1.021 0.267 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.720 3.478 3.023 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.587 2.676 2.091 1.00 0.00 H new ATOM 296 N ARG A 23 -8.873 -0.440 0.302 1.00 0.00 N ATOM 297 CA ARG A 23 -10.218 -0.757 -0.163 1.00 0.00 C ATOM 298 C ARG A 23 -10.767 0.362 -1.043 1.00 0.00 C ATOM 299 O ARG A 23 -11.486 0.108 -2.009 1.00 0.00 O ATOM 300 CB ARG A 23 -11.151 -0.989 1.027 1.00 0.00 C ATOM 301 CG ARG A 23 -10.665 -2.068 1.981 1.00 0.00 C ATOM 302 CD ARG A 23 -11.717 -2.401 3.028 1.00 0.00 C ATOM 303 NE ARG A 23 -11.120 -2.902 4.263 1.00 0.00 N ATOM 304 CZ ARG A 23 -10.736 -4.161 4.435 1.00 0.00 C ATOM 305 NH1 ARG A 23 -10.885 -5.043 3.457 1.00 0.00 N ATOM 306 NH2 ARG A 23 -10.200 -4.541 5.589 1.00 0.00 N ATOM 0 H ARG A 23 -8.832 0.304 0.998 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.164 -1.669 -0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.264 -0.054 1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.139 -1.262 0.656 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.413 -2.967 1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.752 -1.735 2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.307 -1.510 3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.403 -3.148 2.628 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.991 -2.249 5.036 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.296 -4.755 2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.589 -6.010 3.592 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.083 -3.865 6.344 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.905 -5.509 5.720 1.00 0.00 H new ATOM 320 N GLN A 24 -10.424 1.599 -0.701 1.00 0.00 N ATOM 321 CA GLN A 24 -10.883 2.757 -1.460 1.00 0.00 C ATOM 322 C GLN A 24 -9.800 3.248 -2.414 1.00 0.00 C ATOM 323 O GLN A 24 -8.663 3.489 -2.007 1.00 0.00 O ATOM 324 CB GLN A 24 -11.294 3.884 -0.511 1.00 0.00 C ATOM 325 CG GLN A 24 -12.088 3.407 0.694 1.00 0.00 C ATOM 326 CD GLN A 24 -13.579 3.353 0.426 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.012 3.264 -0.723 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.374 3.408 1.488 1.00 0.00 N ATOM 0 H GLN A 24 -9.830 1.826 0.097 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.748 2.454 -2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.399 4.400 -0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.889 4.613 -1.062 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.739 2.416 0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.898 4.072 1.536 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.972 3.482 2.423 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.387 3.377 1.369 1.00 0.00 H new ATOM 337 N ARG A 25 -10.159 3.393 -3.685 1.00 0.00 N ATOM 338 CA ARG A 25 -9.216 3.854 -4.698 1.00 0.00 C ATOM 339 C ARG A 25 -8.556 5.162 -4.271 1.00 0.00 C ATOM 340 O ARG A 25 -7.386 5.403 -4.566 1.00 0.00 O ATOM 341 CB ARG A 25 -9.928 4.043 -6.039 1.00 0.00 C ATOM 342 CG ARG A 25 -8.979 4.273 -7.204 1.00 0.00 C ATOM 343 CD ARG A 25 -9.726 4.328 -8.527 1.00 0.00 C ATOM 344 NE ARG A 25 -8.836 4.124 -9.667 1.00 0.00 N ATOM 345 CZ ARG A 25 -9.131 4.500 -10.906 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.286 5.096 -11.165 1.00 0.00 N ATOM 347 NH2 ARG A 25 -8.268 4.280 -11.891 1.00 0.00 N ATOM 0 H ARG A 25 -11.096 3.198 -4.038 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.441 3.096 -4.810 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.537 3.163 -6.245 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.609 4.891 -5.963 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.435 5.205 -7.053 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.239 3.473 -7.235 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.506 3.566 -8.535 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.223 5.294 -8.623 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.939 3.668 -9.502 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.952 5.267 -10.411 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.509 5.383 -12.118 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.378 3.822 -11.696 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.495 4.569 -12.842 1.00 0.00 H new ATOM 361 N SER A 26 -9.315 6.002 -3.575 1.00 0.00 N ATOM 362 CA SER A 26 -8.806 7.287 -3.112 1.00 0.00 C ATOM 363 C SER A 26 -7.876 7.104 -1.916 1.00 0.00 C ATOM 364 O SER A 26 -7.125 8.009 -1.555 1.00 0.00 O ATOM 365 CB SER A 26 -9.964 8.213 -2.734 1.00 0.00 C ATOM 366 OG SER A 26 -9.487 9.469 -2.282 1.00 0.00 O ATOM 0 H SER A 26 -10.285 5.816 -3.319 1.00 0.00 H new ATOM 0 HA SER A 26 -8.239 7.739 -3.926 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.615 8.357 -3.596 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.566 7.747 -1.954 1.00 0.00 H new ATOM 0 HG SER A 26 -8.538 9.394 -2.048 1.00 0.00 H new ATOM 372 N ALA A 27 -7.932 5.924 -1.306 1.00 0.00 N ATOM 373 CA ALA A 27 -7.095 5.620 -0.153 1.00 0.00 C ATOM 374 C ALA A 27 -5.705 5.167 -0.588 1.00 0.00 C ATOM 375 O ALA A 27 -4.708 5.472 0.067 1.00 0.00 O ATOM 376 CB ALA A 27 -7.753 4.554 0.711 1.00 0.00 C ATOM 0 H ALA A 27 -8.549 5.163 -1.592 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.985 6.531 0.435 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.116 4.337 1.569 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.721 4.914 1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.894 3.646 0.125 1.00 0.00 H new ATOM 382 N LEU A 28 -5.646 4.437 -1.696 1.00 0.00 N ATOM 383 CA LEU A 28 -4.378 3.941 -2.219 1.00 0.00 C ATOM 384 C LEU A 28 -3.702 4.990 -3.096 1.00 0.00 C ATOM 385 O LEU A 28 -2.517 5.278 -2.935 1.00 0.00 O ATOM 386 CB LEU A 28 -4.601 2.657 -3.021 1.00 0.00 C ATOM 387 CG LEU A 28 -3.536 2.325 -4.066 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.445 1.456 -3.459 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.164 1.633 -5.267 1.00 0.00 C ATOM 0 H LEU A 28 -6.462 4.175 -2.250 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.725 3.725 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.668 1.823 -2.322 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.565 2.730 -3.524 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.084 3.257 -4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.696 1.230 -4.218 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.975 1.987 -2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.882 0.527 -3.092 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.391 1.404 -6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.643 0.709 -4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.908 2.290 -5.717 1.00 0.00 H new ATOM 401 N ASN A 29 -4.466 5.560 -4.022 1.00 0.00 N ATOM 402 CA ASN A 29 -3.941 6.580 -4.924 1.00 0.00 C ATOM 403 C ASN A 29 -3.222 7.677 -4.145 1.00 0.00 C ATOM 404 O ASN A 29 -2.311 8.324 -4.661 1.00 0.00 O ATOM 405 CB ASN A 29 -5.074 7.187 -5.754 1.00 0.00 C ATOM 406 CG ASN A 29 -5.408 6.352 -6.975 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.693 5.407 -7.309 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.500 6.697 -7.648 1.00 0.00 N ATOM 0 H ASN A 29 -5.450 5.334 -4.168 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.224 6.104 -5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.963 7.287 -5.132 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.791 8.191 -6.070 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.775 6.171 -8.478 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.063 7.488 -7.335 1.00 0.00 H new ATOM 415 N SER A 30 -3.638 7.880 -2.898 1.00 0.00 N ATOM 416 CA SER A 30 -3.036 8.900 -2.048 1.00 0.00 C ATOM 417 C SER A 30 -1.845 8.335 -1.281 1.00 0.00 C ATOM 418 O SER A 30 -0.838 9.016 -1.085 1.00 0.00 O ATOM 419 CB SER A 30 -4.072 9.454 -1.069 1.00 0.00 C ATOM 420 OG SER A 30 -4.837 10.487 -1.665 1.00 0.00 O ATOM 0 H SER A 30 -4.389 7.351 -2.455 1.00 0.00 H new ATOM 0 HA SER A 30 -2.682 9.709 -2.688 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.732 8.651 -0.741 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.569 9.836 -0.181 1.00 0.00 H new ATOM 0 HG SER A 30 -5.493 10.823 -1.019 1.00 0.00 H new ATOM 426 N HIS A 31 -1.967 7.084 -0.849 1.00 0.00 N ATOM 427 CA HIS A 31 -0.901 6.425 -0.103 1.00 0.00 C ATOM 428 C HIS A 31 0.361 6.304 -0.951 1.00 0.00 C ATOM 429 O HIS A 31 1.473 6.492 -0.457 1.00 0.00 O ATOM 430 CB HIS A 31 -1.354 5.039 0.359 1.00 0.00 C ATOM 431 CG HIS A 31 -0.225 4.148 0.776 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.337 4.185 2.035 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.447 3.191 0.094 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.306 3.290 2.109 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.393 2.673 0.944 1.00 0.00 N ATOM 0 H HIS A 31 -2.793 6.506 -1.003 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.673 7.035 0.771 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.045 5.151 1.195 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.906 4.558 -0.449 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.049 4.806 2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.272 2.891 -0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.922 3.096 2.974 1.00 0.00 H new ATOM 443 N ARG A 32 0.181 5.990 -2.229 1.00 0.00 N ATOM 444 CA ARG A 32 1.306 5.842 -3.145 1.00 0.00 C ATOM 445 C ARG A 32 2.093 7.145 -3.254 1.00 0.00 C ATOM 446 O ARG A 32 3.287 7.137 -3.553 1.00 0.00 O ATOM 447 CB ARG A 32 0.812 5.416 -4.529 1.00 0.00 C ATOM 448 CG ARG A 32 0.062 4.094 -4.527 1.00 0.00 C ATOM 449 CD ARG A 32 0.029 3.470 -5.914 1.00 0.00 C ATOM 450 NE ARG A 32 1.314 2.879 -6.279 1.00 0.00 N ATOM 451 CZ ARG A 32 2.252 3.524 -6.964 1.00 0.00 C ATOM 452 NH1 ARG A 32 2.049 4.774 -7.356 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.395 2.918 -7.258 1.00 0.00 N ATOM 0 H ARG A 32 -0.733 5.833 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 32 1.966 5.070 -2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.160 6.193 -4.928 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.666 5.339 -5.202 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.538 3.406 -3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.957 4.253 -4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.745 2.704 -5.948 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.242 4.230 -6.647 1.00 0.00 H new ATOM 0 HE ARG A 32 1.501 1.918 -5.992 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.171 5.243 -7.132 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.771 5.267 -7.882 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.554 1.956 -6.958 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.115 3.414 -7.784 1.00 0.00 H new ATOM 467 N MET A 33 1.416 8.262 -3.009 1.00 0.00 N ATOM 468 CA MET A 33 2.052 9.572 -3.078 1.00 0.00 C ATOM 469 C MET A 33 3.173 9.687 -2.050 1.00 0.00 C ATOM 470 O MET A 33 4.266 10.162 -2.360 1.00 0.00 O ATOM 471 CB MET A 33 1.020 10.677 -2.850 1.00 0.00 C ATOM 472 CG MET A 33 -0.093 10.692 -3.885 1.00 0.00 C ATOM 473 SD MET A 33 -0.892 12.303 -4.023 1.00 0.00 S ATOM 474 CE MET A 33 -2.425 11.853 -4.833 1.00 0.00 C ATOM 0 H MET A 33 0.427 8.286 -2.761 1.00 0.00 H new ATOM 0 HA MET A 33 2.482 9.687 -4.073 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.582 10.555 -1.859 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.526 11.643 -2.858 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.315 10.409 -4.855 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.839 9.942 -3.622 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.825 12.718 -5.362 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.238 11.048 -5.544 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.146 11.518 -4.087 1.00 0.00 H new ATOM 484 N ILE A 34 2.895 9.250 -0.827 1.00 0.00 N ATOM 485 CA ILE A 34 3.881 9.303 0.246 1.00 0.00 C ATOM 486 C ILE A 34 5.207 8.695 -0.196 1.00 0.00 C ATOM 487 O ILE A 34 6.272 9.084 0.285 1.00 0.00 O ATOM 488 CB ILE A 34 3.384 8.567 1.504 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.709 7.074 1.409 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.889 8.778 1.686 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.864 6.213 2.322 1.00 0.00 C ATOM 0 H ILE A 34 1.995 8.855 -0.554 1.00 0.00 H new ATOM 0 HA ILE A 34 4.030 10.356 0.487 1.00 0.00 H new ATOM 0 HB ILE A 34 3.897 8.978 2.374 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.569 6.745 0.380 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.761 6.923 1.651 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.553 8.251 2.579 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.682 9.843 1.793 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.358 8.391 0.816 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.148 5.168 2.202 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.022 6.516 3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.812 6.334 2.065 1.00 0.00 H new ATOM 503 N HIS A 35 5.136 7.738 -1.116 1.00 0.00 N ATOM 504 CA HIS A 35 6.332 7.077 -1.626 1.00 0.00 C ATOM 505 C HIS A 35 6.981 7.904 -2.731 1.00 0.00 C ATOM 506 O HIS A 35 7.433 7.364 -3.742 1.00 0.00 O ATOM 507 CB HIS A 35 5.986 5.684 -2.151 1.00 0.00 C ATOM 508 CG HIS A 35 5.390 4.783 -1.113 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.957 4.587 0.128 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.268 4.026 -1.137 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.211 3.746 0.822 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.180 3.391 0.077 1.00 0.00 N ATOM 0 H HIS A 35 4.263 7.403 -1.523 1.00 0.00 H new ATOM 0 HA HIS A 35 7.042 6.981 -0.805 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.286 5.781 -2.981 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.889 5.220 -2.548 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.818 5.023 0.459 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.572 3.938 -1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.410 3.407 1.828 1.00 0.00 H new ATOM 520 N THR A 36 7.023 9.218 -2.534 1.00 0.00 N ATOM 521 CA THR A 36 7.614 10.119 -3.515 1.00 0.00 C ATOM 522 C THR A 36 8.608 11.070 -2.859 1.00 0.00 C ATOM 523 O THR A 36 8.630 12.264 -3.156 1.00 0.00 O ATOM 524 CB THR A 36 6.535 10.944 -4.242 1.00 0.00 C ATOM 525 OG1 THR A 36 5.882 11.820 -3.317 1.00 0.00 O ATOM 526 CG2 THR A 36 5.509 10.034 -4.898 1.00 0.00 C ATOM 0 H THR A 36 6.655 9.682 -1.704 1.00 0.00 H new ATOM 0 HA THR A 36 8.136 9.496 -4.242 1.00 0.00 H new ATOM 0 HB THR A 36 7.022 11.534 -5.018 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.392 11.290 -2.654 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.757 10.639 -5.405 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.005 9.389 -5.623 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.027 9.420 -4.137 1.00 0.00 H new ATOM 534 N GLY A 37 9.432 10.533 -1.963 1.00 0.00 N ATOM 535 CA GLY A 37 10.418 11.349 -1.279 1.00 0.00 C ATOM 536 C GLY A 37 10.675 10.880 0.139 1.00 0.00 C ATOM 537 O GLY A 37 9.863 10.159 0.717 1.00 0.00 O ATOM 0 H GLY A 37 9.434 9.548 -1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.353 11.330 -1.840 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.078 12.385 -1.260 1.00 0.00 H new ATOM 541 N GLU A 38 11.809 11.289 0.700 1.00 0.00 N ATOM 542 CA GLU A 38 12.171 10.904 2.059 1.00 0.00 C ATOM 543 C GLU A 38 12.166 9.385 2.213 1.00 0.00 C ATOM 544 O GLU A 38 11.657 8.852 3.199 1.00 0.00 O ATOM 545 CB GLU A 38 11.206 11.533 3.066 1.00 0.00 C ATOM 546 CG GLU A 38 11.644 11.371 4.511 1.00 0.00 C ATOM 547 CD GLU A 38 10.979 12.371 5.438 1.00 0.00 C ATOM 548 OE1 GLU A 38 9.801 12.709 5.197 1.00 0.00 O ATOM 549 OE2 GLU A 38 11.636 12.814 6.403 1.00 0.00 O ATOM 0 H GLU A 38 12.492 11.886 0.235 1.00 0.00 H new ATOM 0 HA GLU A 38 13.179 11.269 2.257 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.103 12.595 2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.221 11.084 2.941 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.411 10.360 4.846 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.726 11.487 4.574 1.00 0.00 H new ATOM 556 N LYS A 39 12.735 8.695 1.230 1.00 0.00 N ATOM 557 CA LYS A 39 12.797 7.238 1.255 1.00 0.00 C ATOM 558 C LYS A 39 14.242 6.757 1.347 1.00 0.00 C ATOM 559 O LYS A 39 15.157 7.353 0.778 1.00 0.00 O ATOM 560 CB LYS A 39 12.134 6.658 0.004 1.00 0.00 C ATOM 561 CG LYS A 39 12.864 6.995 -1.284 1.00 0.00 C ATOM 562 CD LYS A 39 11.909 7.071 -2.463 1.00 0.00 C ATOM 563 CE LYS A 39 12.508 7.862 -3.616 1.00 0.00 C ATOM 564 NZ LYS A 39 12.729 9.289 -3.254 1.00 0.00 N ATOM 0 H LYS A 39 13.160 9.121 0.406 1.00 0.00 H new ATOM 0 HA LYS A 39 12.260 6.891 2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.074 5.574 0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.111 7.030 -0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.381 7.948 -1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.626 6.240 -1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.664 6.064 -2.800 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.976 7.537 -2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.455 7.412 -3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.845 7.805 -4.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.233 9.900 -3.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.361 9.465 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.747 9.499 -3.278 1.00 0.00 H new ATOM 578 N PRO A 40 14.454 5.653 2.078 1.00 0.00 N ATOM 579 CA PRO A 40 15.785 5.067 2.259 1.00 0.00 C ATOM 580 C PRO A 40 16.322 4.439 0.976 1.00 0.00 C ATOM 581 O PRO A 40 17.448 4.714 0.564 1.00 0.00 O ATOM 582 CB PRO A 40 15.557 3.992 3.325 1.00 0.00 C ATOM 583 CG PRO A 40 14.118 3.631 3.197 1.00 0.00 C ATOM 584 CD PRO A 40 13.410 4.891 2.783 1.00 0.00 C ATOM 0 HA PRO A 40 16.525 5.816 2.540 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.199 3.127 3.158 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.783 4.369 4.322 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.978 2.843 2.457 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.725 3.255 4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.560 4.680 2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.026 5.438 3.644 1.00 0.00 H new ATOM 592 N SER A 41 15.507 3.596 0.350 1.00 0.00 N ATOM 593 CA SER A 41 15.902 2.927 -0.884 1.00 0.00 C ATOM 594 C SER A 41 14.686 2.351 -1.603 1.00 0.00 C ATOM 595 O SER A 41 13.890 1.621 -1.013 1.00 0.00 O ATOM 596 CB SER A 41 16.908 1.814 -0.587 1.00 0.00 C ATOM 597 OG SER A 41 18.219 2.334 -0.453 1.00 0.00 O ATOM 0 H SER A 41 14.570 3.360 0.677 1.00 0.00 H new ATOM 0 HA SER A 41 16.371 3.666 -1.534 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.623 1.297 0.329 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.886 1.076 -1.389 1.00 0.00 H new ATOM 0 HG SER A 41 18.172 3.285 -0.220 1.00 0.00 H new ATOM 603 N GLY A 42 14.548 2.685 -2.882 1.00 0.00 N ATOM 604 CA GLY A 42 13.427 2.193 -3.661 1.00 0.00 C ATOM 605 C GLY A 42 13.653 0.786 -4.178 1.00 0.00 C ATOM 606 O GLY A 42 14.436 0.016 -3.622 1.00 0.00 O ATOM 0 H GLY A 42 15.193 3.288 -3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.526 2.211 -3.047 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.252 2.862 -4.503 1.00 0.00 H new ATOM 610 N PRO A 43 12.954 0.432 -5.267 1.00 0.00 N ATOM 611 CA PRO A 43 13.065 -0.894 -5.882 1.00 0.00 C ATOM 612 C PRO A 43 14.415 -1.108 -6.558 1.00 0.00 C ATOM 613 O PRO A 43 15.127 -0.151 -6.862 1.00 0.00 O ATOM 614 CB PRO A 43 11.940 -0.899 -6.920 1.00 0.00 C ATOM 615 CG PRO A 43 11.721 0.538 -7.248 1.00 0.00 C ATOM 616 CD PRO A 43 12.002 1.299 -5.982 1.00 0.00 C ATOM 0 HA PRO A 43 12.987 -1.693 -5.145 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.221 -1.469 -7.806 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.035 -1.356 -6.521 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.383 0.860 -8.052 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.700 0.709 -7.588 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.429 2.280 -6.189 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.094 1.463 -5.402 1.00 0.00 H new ATOM 624 N SER A 44 14.760 -2.370 -6.793 1.00 0.00 N ATOM 625 CA SER A 44 16.027 -2.710 -7.431 1.00 0.00 C ATOM 626 C SER A 44 15.938 -2.533 -8.943 1.00 0.00 C ATOM 627 O SER A 44 16.805 -1.914 -9.559 1.00 0.00 O ATOM 628 CB SER A 44 16.420 -4.150 -7.097 1.00 0.00 C ATOM 629 OG SER A 44 17.671 -4.484 -7.673 1.00 0.00 O ATOM 0 H SER A 44 14.180 -3.174 -6.551 1.00 0.00 H new ATOM 0 HA SER A 44 16.792 -2.034 -7.048 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.469 -4.275 -6.015 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.654 -4.834 -7.463 1.00 0.00 H new ATOM 0 HG SER A 44 17.900 -5.409 -7.444 1.00 0.00 H new ATOM 635 N SER A 45 14.882 -3.081 -9.536 1.00 0.00 N ATOM 636 CA SER A 45 14.680 -2.988 -10.977 1.00 0.00 C ATOM 637 C SER A 45 13.413 -2.202 -11.298 1.00 0.00 C ATOM 638 O SER A 45 12.474 -2.164 -10.504 1.00 0.00 O ATOM 639 CB SER A 45 14.597 -4.386 -11.593 1.00 0.00 C ATOM 640 OG SER A 45 13.341 -4.986 -11.327 1.00 0.00 O ATOM 0 H SER A 45 14.153 -3.594 -9.040 1.00 0.00 H new ATOM 0 HA SER A 45 15.532 -2.460 -11.405 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.752 -4.322 -12.670 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.395 -5.011 -11.192 1.00 0.00 H new ATOM 0 HG SER A 45 13.312 -5.878 -11.732 1.00 0.00 H new ATOM 646 N GLY A 46 13.394 -1.574 -12.470 1.00 0.00 N ATOM 647 CA GLY A 46 12.238 -0.797 -12.877 1.00 0.00 C ATOM 648 C GLY A 46 12.395 -0.207 -14.264 1.00 0.00 C ATOM 649 O GLY A 46 12.849 0.930 -14.383 1.00 0.00 O ATOM 0 H GLY A 46 14.159 -1.590 -13.145 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.352 -1.431 -12.853 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.074 0.007 -12.160 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 3.063 1.858 -0.037 1.00 0.00 ZN