USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 281 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 23 HIS : no HD1:sc= -2.01 X(o=-2,f=-1.5) USER MOD Set 1.2: A 24 SER OG : rot 38:sc= 0.0207 USER MOD Set 2.1: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 26 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.54) 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 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0118) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.492 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.603 K(o=-0.6,f=-0.0036) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.54 X(o=-0.54,f=-1) USER MOD Single : A 36 LYS NZ :NH3+ -159:sc= -0.0369 (180deg=-0.341) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.986 -23.079 6.105 1.00 0.00 N ATOM 2 CA GLY A 1 -7.445 -21.801 5.594 1.00 0.00 C ATOM 3 C GLY A 1 -8.398 -21.105 6.545 1.00 0.00 C ATOM 4 O GLY A 1 -7.970 -20.370 7.435 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.337 -23.515 5.419 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.489 -22.934 7.007 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.802 -23.706 6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.585 -21.157 5.410 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.940 -21.953 4.635 1.00 0.00 H new ATOM 8 N SER A 2 -9.693 -21.334 6.357 1.00 0.00 N ATOM 9 CA SER A 2 -10.710 -20.719 7.202 1.00 0.00 C ATOM 10 C SER A 2 -10.466 -19.219 7.340 1.00 0.00 C ATOM 11 O SER A 2 -10.596 -18.656 8.427 1.00 0.00 O ATOM 12 CB SER A 2 -10.719 -21.375 8.584 1.00 0.00 C ATOM 13 OG SER A 2 -11.278 -22.676 8.527 1.00 0.00 O ATOM 0 H SER A 2 -10.064 -21.942 5.626 1.00 0.00 H new ATOM 0 HA SER A 2 -11.681 -20.870 6.730 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.701 -21.430 8.971 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.291 -20.760 9.278 1.00 0.00 H new ATOM 0 HG SER A 2 -11.271 -23.075 9.422 1.00 0.00 H new ATOM 19 N SER A 3 -10.112 -18.579 6.231 1.00 0.00 N ATOM 20 CA SER A 3 -9.846 -17.145 6.227 1.00 0.00 C ATOM 21 C SER A 3 -11.144 -16.352 6.104 1.00 0.00 C ATOM 22 O SER A 3 -11.504 -15.587 6.997 1.00 0.00 O ATOM 23 CB SER A 3 -8.903 -16.783 5.079 1.00 0.00 C ATOM 24 OG SER A 3 -7.594 -17.270 5.320 1.00 0.00 O ATOM 0 H SER A 3 -10.003 -19.031 5.323 1.00 0.00 H new ATOM 0 HA SER A 3 -9.371 -16.886 7.173 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.283 -17.200 4.147 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.874 -15.700 4.956 1.00 0.00 H new ATOM 0 HG SER A 3 -7.011 -17.027 4.571 1.00 0.00 H new ATOM 30 N GLY A 4 -11.843 -16.542 4.989 1.00 0.00 N ATOM 31 CA GLY A 4 -13.092 -15.838 4.768 1.00 0.00 C ATOM 32 C GLY A 4 -13.030 -14.908 3.572 1.00 0.00 C ATOM 33 O GLY A 4 -13.495 -13.770 3.638 1.00 0.00 O ATOM 0 H GLY A 4 -11.566 -17.171 4.235 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.893 -16.563 4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.344 -15.263 5.659 1.00 0.00 H new ATOM 37 N SER A 5 -12.453 -15.391 2.477 1.00 0.00 N ATOM 38 CA SER A 5 -12.327 -14.593 1.263 1.00 0.00 C ATOM 39 C SER A 5 -13.691 -14.360 0.622 1.00 0.00 C ATOM 40 O SER A 5 -14.265 -15.263 0.012 1.00 0.00 O ATOM 41 CB SER A 5 -11.394 -15.285 0.268 1.00 0.00 C ATOM 42 OG SER A 5 -11.338 -14.574 -0.957 1.00 0.00 O ATOM 0 H SER A 5 -12.065 -16.332 2.405 1.00 0.00 H new ATOM 0 HA SER A 5 -11.904 -13.626 1.535 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.394 -15.361 0.694 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.741 -16.302 0.086 1.00 0.00 H new ATOM 0 HG SER A 5 -10.734 -15.035 -1.576 1.00 0.00 H new ATOM 48 N SER A 6 -14.205 -13.142 0.764 1.00 0.00 N ATOM 49 CA SER A 6 -15.504 -12.790 0.202 1.00 0.00 C ATOM 50 C SER A 6 -15.536 -11.322 -0.212 1.00 0.00 C ATOM 51 O SER A 6 -15.437 -10.427 0.625 1.00 0.00 O ATOM 52 CB SER A 6 -16.614 -13.070 1.216 1.00 0.00 C ATOM 53 OG SER A 6 -17.884 -13.102 0.587 1.00 0.00 O ATOM 0 H SER A 6 -13.742 -12.383 1.263 1.00 0.00 H new ATOM 0 HA SER A 6 -15.668 -13.403 -0.684 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.426 -14.022 1.712 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.607 -12.302 1.989 1.00 0.00 H new ATOM 0 HG SER A 6 -18.576 -13.284 1.256 1.00 0.00 H new ATOM 59 N GLY A 7 -15.676 -11.084 -1.513 1.00 0.00 N ATOM 60 CA GLY A 7 -15.719 -9.724 -2.018 1.00 0.00 C ATOM 61 C GLY A 7 -14.367 -9.245 -2.509 1.00 0.00 C ATOM 62 O GLY A 7 -13.377 -9.974 -2.436 1.00 0.00 O ATOM 0 H GLY A 7 -15.760 -11.809 -2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.440 -9.665 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.073 -9.058 -1.231 1.00 0.00 H new ATOM 66 N LYS A 8 -14.324 -8.016 -3.013 1.00 0.00 N ATOM 67 CA LYS A 8 -13.084 -7.440 -3.519 1.00 0.00 C ATOM 68 C LYS A 8 -12.084 -7.223 -2.388 1.00 0.00 C ATOM 69 O LYS A 8 -12.458 -6.836 -1.281 1.00 0.00 O ATOM 70 CB LYS A 8 -13.367 -6.112 -4.226 1.00 0.00 C ATOM 71 CG LYS A 8 -12.215 -5.625 -5.088 1.00 0.00 C ATOM 72 CD LYS A 8 -12.320 -6.152 -6.509 1.00 0.00 C ATOM 73 CE LYS A 8 -13.397 -5.421 -7.297 1.00 0.00 C ATOM 74 NZ LYS A 8 -12.944 -4.070 -7.732 1.00 0.00 N ATOM 0 H LYS A 8 -15.134 -7.400 -3.082 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.651 -8.140 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.254 -6.224 -4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.596 -5.353 -3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.206 -4.535 -5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.270 -5.946 -4.649 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.360 -6.039 -7.012 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.544 -7.218 -6.487 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.671 -6.011 -8.171 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.293 -5.324 -6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.664 -3.645 -8.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.804 -3.466 -6.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.048 -4.155 -8.252 1.00 0.00 H new ATOM 88 N ILE A 9 -10.810 -7.473 -2.675 1.00 0.00 N ATOM 89 CA ILE A 9 -9.757 -7.303 -1.683 1.00 0.00 C ATOM 90 C ILE A 9 -8.576 -6.530 -2.262 1.00 0.00 C ATOM 91 O ILE A 9 -8.232 -6.687 -3.433 1.00 0.00 O ATOM 92 CB ILE A 9 -9.257 -8.660 -1.154 1.00 0.00 C ATOM 93 CG1 ILE A 9 -8.921 -9.594 -2.318 1.00 0.00 C ATOM 94 CG2 ILE A 9 -10.301 -9.292 -0.246 1.00 0.00 C ATOM 95 CD1 ILE A 9 -7.866 -10.625 -1.981 1.00 0.00 C ATOM 0 H ILE A 9 -10.483 -7.794 -3.586 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.190 -6.738 -0.858 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.350 -8.494 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.829 -10.106 -2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.578 -8.998 -3.164 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.933 -10.250 0.120 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.496 -8.632 0.599 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.224 -9.447 -0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.679 -11.252 -2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.944 -10.121 -1.692 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.215 -11.246 -1.156 1.00 0.00 H new ATOM 107 N PHE A 10 -7.958 -5.696 -1.432 1.00 0.00 N ATOM 108 CA PHE A 10 -6.815 -4.898 -1.861 1.00 0.00 C ATOM 109 C PHE A 10 -5.518 -5.450 -1.277 1.00 0.00 C ATOM 110 O PHE A 10 -5.276 -5.359 -0.073 1.00 0.00 O ATOM 111 CB PHE A 10 -6.998 -3.439 -1.439 1.00 0.00 C ATOM 112 CG PHE A 10 -7.878 -2.652 -2.367 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.256 -2.681 -2.227 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.328 -1.883 -3.379 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.069 -1.959 -3.080 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.135 -1.158 -4.236 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.507 -1.195 -4.085 1.00 0.00 C ATOM 0 H PHE A 10 -8.229 -5.555 -0.459 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.754 -4.949 -2.948 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.424 -3.410 -0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.021 -2.960 -1.384 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.700 -3.275 -1.442 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.255 -1.849 -3.500 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.142 -1.992 -2.961 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.693 -0.564 -5.022 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.140 -0.628 -4.751 1.00 0.00 H new ATOM 127 N THR A 11 -4.685 -6.024 -2.140 1.00 0.00 N ATOM 128 CA THR A 11 -3.413 -6.592 -1.711 1.00 0.00 C ATOM 129 C THR A 11 -2.274 -5.596 -1.900 1.00 0.00 C ATOM 130 O THR A 11 -2.268 -4.818 -2.855 1.00 0.00 O ATOM 131 CB THR A 11 -3.085 -7.882 -2.486 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.251 -8.707 -2.580 1.00 0.00 O ATOM 133 CG2 THR A 11 -1.966 -8.654 -1.802 1.00 0.00 C ATOM 0 H THR A 11 -4.869 -6.108 -3.140 1.00 0.00 H new ATOM 0 HA THR A 11 -3.513 -6.828 -0.652 1.00 0.00 H new ATOM 0 HB THR A 11 -2.755 -7.604 -3.487 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.034 -9.524 -3.076 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.752 -9.561 -2.367 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.071 -8.034 -1.758 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.273 -8.921 -0.791 1.00 0.00 H new ATOM 141 N CYS A 12 -1.311 -5.625 -0.985 1.00 0.00 N ATOM 142 CA CYS A 12 -0.166 -4.725 -1.050 1.00 0.00 C ATOM 143 C CYS A 12 1.026 -5.409 -1.712 1.00 0.00 C ATOM 144 O CYS A 12 1.503 -6.440 -1.239 1.00 0.00 O ATOM 145 CB CYS A 12 0.217 -4.251 0.353 1.00 0.00 C ATOM 146 SG CYS A 12 1.280 -2.772 0.374 1.00 0.00 S ATOM 0 H CYS A 12 -1.301 -6.263 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.447 -3.862 -1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.693 -4.039 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.730 -5.061 0.871 1.00 0.00 H new ATOM 151 N GLU A 13 1.503 -4.827 -2.808 1.00 0.00 N ATOM 152 CA GLU A 13 2.639 -5.381 -3.534 1.00 0.00 C ATOM 153 C GLU A 13 3.952 -5.037 -2.835 1.00 0.00 C ATOM 154 O GLU A 13 5.033 -5.251 -3.383 1.00 0.00 O ATOM 155 CB GLU A 13 2.660 -4.855 -4.971 1.00 0.00 C ATOM 156 CG GLU A 13 2.936 -3.364 -5.069 1.00 0.00 C ATOM 157 CD GLU A 13 2.423 -2.759 -6.361 1.00 0.00 C ATOM 158 OE1 GLU A 13 1.375 -3.222 -6.858 1.00 0.00 O ATOM 159 OE2 GLU A 13 3.070 -1.823 -6.876 1.00 0.00 O ATOM 0 H GLU A 13 1.120 -3.972 -3.212 1.00 0.00 H new ATOM 0 HA GLU A 13 2.531 -6.465 -3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.420 -5.395 -5.535 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.701 -5.070 -5.442 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.470 -2.856 -4.224 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.010 -3.191 -4.993 1.00 0.00 H new ATOM 166 N TYR A 14 3.847 -4.502 -1.624 1.00 0.00 N ATOM 167 CA TYR A 14 5.025 -4.125 -0.851 1.00 0.00 C ATOM 168 C TYR A 14 5.268 -5.111 0.287 1.00 0.00 C ATOM 169 O TYR A 14 6.404 -5.510 0.547 1.00 0.00 O ATOM 170 CB TYR A 14 4.861 -2.712 -0.289 1.00 0.00 C ATOM 171 CG TYR A 14 4.455 -1.691 -1.328 1.00 0.00 C ATOM 172 CD1 TYR A 14 5.093 -1.634 -2.561 1.00 0.00 C ATOM 173 CD2 TYR A 14 3.434 -0.783 -1.076 1.00 0.00 C ATOM 174 CE1 TYR A 14 4.725 -0.702 -3.513 1.00 0.00 C ATOM 175 CE2 TYR A 14 3.059 0.151 -2.023 1.00 0.00 C ATOM 176 CZ TYR A 14 3.708 0.187 -3.239 1.00 0.00 C ATOM 177 OH TYR A 14 3.338 1.117 -4.184 1.00 0.00 O ATOM 0 H TYR A 14 2.959 -4.320 -1.156 1.00 0.00 H new ATOM 0 HA TYR A 14 5.887 -4.147 -1.517 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.112 -2.730 0.503 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.800 -2.400 0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.890 -2.330 -2.779 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.925 -0.808 -0.124 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.232 -0.671 -4.466 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.262 0.849 -1.812 1.00 0.00 H new ATOM 0 HH TYR A 14 2.606 1.666 -3.833 1.00 0.00 H new ATOM 187 N CYS A 15 4.193 -5.502 0.963 1.00 0.00 N ATOM 188 CA CYS A 15 4.286 -6.442 2.073 1.00 0.00 C ATOM 189 C CYS A 15 3.301 -7.594 1.895 1.00 0.00 C ATOM 190 O CYS A 15 3.036 -8.347 2.831 1.00 0.00 O ATOM 191 CB CYS A 15 4.018 -5.727 3.398 1.00 0.00 C ATOM 192 SG CYS A 15 2.379 -4.938 3.498 1.00 0.00 S ATOM 0 H CYS A 15 3.246 -5.182 0.761 1.00 0.00 H new ATOM 0 HA CYS A 15 5.296 -6.851 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.114 -6.445 4.212 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.785 -4.968 3.551 1.00 0.00 H new ATOM 197 N ASN A 16 2.762 -7.723 0.687 1.00 0.00 N ATOM 198 CA ASN A 16 1.806 -8.783 0.386 1.00 0.00 C ATOM 199 C ASN A 16 0.691 -8.821 1.427 1.00 0.00 C ATOM 200 O ASN A 16 0.228 -9.892 1.818 1.00 0.00 O ATOM 201 CB ASN A 16 2.515 -10.138 0.332 1.00 0.00 C ATOM 202 CG ASN A 16 3.413 -10.272 -0.882 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.159 -11.088 -1.768 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.470 -9.470 -0.928 1.00 0.00 N ATOM 0 H ASN A 16 2.971 -7.107 -0.099 1.00 0.00 H new ATOM 0 HA ASN A 16 1.363 -8.573 -0.588 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.109 -10.271 1.236 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.771 -10.934 0.320 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.110 -9.515 -1.721 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.642 -8.808 -0.171 1.00 0.00 H new ATOM 211 N LYS A 17 0.263 -7.644 1.871 1.00 0.00 N ATOM 212 CA LYS A 17 -0.799 -7.540 2.865 1.00 0.00 C ATOM 213 C LYS A 17 -2.123 -7.164 2.208 1.00 0.00 C ATOM 214 O LYS A 17 -2.177 -6.270 1.364 1.00 0.00 O ATOM 215 CB LYS A 17 -0.431 -6.502 3.928 1.00 0.00 C ATOM 216 CG LYS A 17 -1.567 -6.183 4.884 1.00 0.00 C ATOM 217 CD LYS A 17 -1.135 -5.193 5.953 1.00 0.00 C ATOM 218 CE LYS A 17 -0.577 -5.902 7.177 1.00 0.00 C ATOM 219 NZ LYS A 17 0.138 -4.963 8.084 1.00 0.00 N ATOM 0 H LYS A 17 0.636 -6.748 1.558 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.914 -8.513 3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.423 -6.866 4.500 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.115 -5.584 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.409 -5.773 4.326 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.915 -7.102 5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.380 -4.521 5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.985 -4.577 6.245 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.390 -6.383 7.720 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.105 -6.691 6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.503 -5.485 8.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.930 -4.523 7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.519 -4.224 8.407 1.00 0.00 H new ATOM 233 N VAL A 18 -3.190 -7.852 2.603 1.00 0.00 N ATOM 234 CA VAL A 18 -4.515 -7.588 2.054 1.00 0.00 C ATOM 235 C VAL A 18 -5.354 -6.759 3.020 1.00 0.00 C ATOM 236 O VAL A 18 -5.068 -6.700 4.216 1.00 0.00 O ATOM 237 CB VAL A 18 -5.262 -8.897 1.736 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.836 -9.439 0.380 1.00 0.00 C ATOM 239 CG2 VAL A 18 -5.021 -9.927 2.830 1.00 0.00 C ATOM 0 H VAL A 18 -3.163 -8.596 3.301 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.369 -7.028 1.130 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.330 -8.685 1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.374 -10.364 0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.064 -8.705 -0.393 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.764 -9.637 0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.556 -10.846 2.589 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.954 -10.137 2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.380 -9.537 3.782 1.00 0.00 H new ATOM 249 N PHE A 19 -6.393 -6.119 2.493 1.00 0.00 N ATOM 250 CA PHE A 19 -7.275 -5.292 3.308 1.00 0.00 C ATOM 251 C PHE A 19 -8.731 -5.468 2.885 1.00 0.00 C ATOM 252 O PHE A 19 -9.028 -6.169 1.917 1.00 0.00 O ATOM 253 CB PHE A 19 -6.874 -3.820 3.198 1.00 0.00 C ATOM 254 CG PHE A 19 -5.445 -3.558 3.578 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.408 -4.009 2.777 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.138 -2.860 4.734 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.092 -3.770 3.124 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.824 -2.617 5.087 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.799 -3.072 4.280 1.00 0.00 C ATOM 0 H PHE A 19 -6.645 -6.157 1.505 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.176 -5.612 4.345 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.037 -3.483 2.174 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.526 -3.225 3.837 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.631 -4.553 1.871 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.935 -2.501 5.368 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.293 -4.129 2.492 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.599 -2.072 5.992 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.771 -2.883 4.552 1.00 0.00 H new ATOM 269 N LYS A 20 -9.635 -4.825 3.616 1.00 0.00 N ATOM 270 CA LYS A 20 -11.060 -4.908 3.318 1.00 0.00 C ATOM 271 C LYS A 20 -11.484 -3.787 2.374 1.00 0.00 C ATOM 272 O LYS A 20 -12.129 -4.032 1.354 1.00 0.00 O ATOM 273 CB LYS A 20 -11.877 -4.839 4.610 1.00 0.00 C ATOM 274 CG LYS A 20 -11.586 -5.974 5.575 1.00 0.00 C ATOM 275 CD LYS A 20 -12.498 -7.165 5.327 1.00 0.00 C ATOM 276 CE LYS A 20 -11.997 -8.019 4.173 1.00 0.00 C ATOM 277 NZ LYS A 20 -12.441 -9.435 4.297 1.00 0.00 N ATOM 0 H LYS A 20 -9.406 -4.240 4.420 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.249 -5.863 2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.675 -3.890 5.107 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.938 -4.849 4.360 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.546 -6.283 5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.714 -5.624 6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.560 -7.772 6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.507 -6.813 5.110 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.359 -7.606 3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.908 -7.981 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.079 -9.984 3.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.074 -9.837 5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.480 -9.474 4.303 1.00 0.00 H new ATOM 291 N PHE A 21 -11.118 -2.558 2.721 1.00 0.00 N ATOM 292 CA PHE A 21 -11.461 -1.399 1.904 1.00 0.00 C ATOM 293 C PHE A 21 -10.224 -0.841 1.206 1.00 0.00 C ATOM 294 O PHE A 21 -9.093 -1.096 1.622 1.00 0.00 O ATOM 295 CB PHE A 21 -12.106 -0.313 2.767 1.00 0.00 C ATOM 296 CG PHE A 21 -13.504 -0.647 3.203 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.773 -1.834 3.866 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.550 0.226 2.950 1.00 0.00 C ATOM 299 CE1 PHE A 21 -15.058 -2.144 4.269 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.837 -0.078 3.351 1.00 0.00 C ATOM 301 CZ PHE A 21 -16.092 -1.265 4.010 1.00 0.00 C ATOM 0 H PHE A 21 -10.584 -2.338 3.562 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.173 -1.720 1.143 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.488 -0.147 3.650 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.122 0.623 2.208 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.969 -2.525 4.070 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.357 1.155 2.433 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -15.254 -3.072 4.786 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.643 0.612 3.149 1.00 0.00 H new ATOM 0 HZ PHE A 21 -17.098 -1.505 4.322 1.00 0.00 H new ATOM 311 N LYS A 22 -10.447 -0.079 0.141 1.00 0.00 N ATOM 312 CA LYS A 22 -9.353 0.517 -0.617 1.00 0.00 C ATOM 313 C LYS A 22 -8.588 1.526 0.234 1.00 0.00 C ATOM 314 O LYS A 22 -7.358 1.492 0.299 1.00 0.00 O ATOM 315 CB LYS A 22 -9.890 1.200 -1.877 1.00 0.00 C ATOM 316 CG LYS A 22 -8.859 2.057 -2.590 1.00 0.00 C ATOM 317 CD LYS A 22 -9.518 3.092 -3.486 1.00 0.00 C ATOM 318 CE LYS A 22 -8.507 4.097 -4.015 1.00 0.00 C ATOM 319 NZ LYS A 22 -7.592 3.488 -5.020 1.00 0.00 N ATOM 0 H LYS A 22 -11.376 0.141 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.669 -0.280 -0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.256 0.438 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.744 1.822 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.230 2.559 -1.855 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.206 1.421 -3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.007 2.592 -4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.295 3.615 -2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.033 4.938 -4.466 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.922 4.495 -3.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.918 4.206 -5.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.071 2.701 -4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.147 3.131 -5.824 1.00 0.00 H new ATOM 333 N HIS A 23 -9.323 2.421 0.887 1.00 0.00 N ATOM 334 CA HIS A 23 -8.713 3.438 1.736 1.00 0.00 C ATOM 335 C HIS A 23 -7.779 2.801 2.761 1.00 0.00 C ATOM 336 O HIS A 23 -6.671 3.285 2.990 1.00 0.00 O ATOM 337 CB HIS A 23 -9.793 4.252 2.448 1.00 0.00 C ATOM 338 CG HIS A 23 -10.372 3.562 3.645 1.00 0.00 C ATOM 339 ND1 HIS A 23 -11.541 2.833 3.601 1.00 0.00 N ATOM 340 CD2 HIS A 23 -9.934 3.491 4.924 1.00 0.00 C ATOM 341 CE1 HIS A 23 -11.799 2.345 4.801 1.00 0.00 C ATOM 342 NE2 HIS A 23 -10.838 2.729 5.622 1.00 0.00 N ATOM 0 H HIS A 23 -10.341 2.462 0.844 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.127 4.103 1.101 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.370 5.207 2.759 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.594 4.472 1.743 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -9.040 3.949 5.321 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -12.651 1.736 5.066 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.777 2.497 6.613 1.00 0.00 H new ATOM 350 N SER A 24 -8.236 1.714 3.375 1.00 0.00 N ATOM 351 CA SER A 24 -7.443 1.014 4.380 1.00 0.00 C ATOM 352 C SER A 24 -6.016 0.793 3.888 1.00 0.00 C ATOM 353 O SER A 24 -5.051 1.115 4.583 1.00 0.00 O ATOM 354 CB SER A 24 -8.090 -0.329 4.725 1.00 0.00 C ATOM 355 OG SER A 24 -9.005 -0.193 5.798 1.00 0.00 O ATOM 0 H SER A 24 -9.150 1.299 3.195 1.00 0.00 H new ATOM 0 HA SER A 24 -7.408 1.633 5.276 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.607 -0.723 3.850 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.318 -1.051 4.991 1.00 0.00 H new ATOM 0 HG SER A 24 -9.486 0.657 5.712 1.00 0.00 H new ATOM 361 N LEU A 25 -5.890 0.242 2.686 1.00 0.00 N ATOM 362 CA LEU A 25 -4.581 -0.023 2.099 1.00 0.00 C ATOM 363 C LEU A 25 -3.890 1.277 1.699 1.00 0.00 C ATOM 364 O LEU A 25 -2.738 1.515 2.060 1.00 0.00 O ATOM 365 CB LEU A 25 -4.722 -0.935 0.880 1.00 0.00 C ATOM 366 CG LEU A 25 -3.506 -1.013 -0.045 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.350 -1.713 0.651 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.865 -1.729 -1.338 1.00 0.00 C ATOM 0 H LEU A 25 -6.678 -0.030 2.099 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.968 -0.522 2.849 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.953 -1.941 1.229 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.577 -0.596 0.295 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.194 0.002 -0.290 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.494 -1.759 -0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.076 -1.158 1.549 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.650 -2.724 0.927 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.988 -1.775 -1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.203 -2.740 -1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.661 -1.185 -1.846 1.00 0.00 H new ATOM 380 N GLN A 26 -4.603 2.115 0.953 1.00 0.00 N ATOM 381 CA GLN A 26 -4.059 3.391 0.506 1.00 0.00 C ATOM 382 C GLN A 26 -3.355 4.114 1.650 1.00 0.00 C ATOM 383 O GLN A 26 -2.243 4.615 1.489 1.00 0.00 O ATOM 384 CB GLN A 26 -5.171 4.273 -0.062 1.00 0.00 C ATOM 385 CG GLN A 26 -5.666 3.825 -1.428 1.00 0.00 C ATOM 386 CD GLN A 26 -4.812 4.359 -2.562 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.686 3.908 -2.772 1.00 0.00 O ATOM 388 NE2 GLN A 26 -5.345 5.326 -3.299 1.00 0.00 N ATOM 0 H GLN A 26 -5.558 1.933 0.646 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.328 3.191 -0.277 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.009 4.280 0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.809 5.298 -0.135 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.676 2.736 -1.467 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.695 4.158 -1.565 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.282 5.670 -3.089 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.817 5.725 -4.075 1.00 0.00 H new ATOM 397 N ALA A 27 -4.010 4.163 2.805 1.00 0.00 N ATOM 398 CA ALA A 27 -3.446 4.822 3.976 1.00 0.00 C ATOM 399 C ALA A 27 -2.234 4.063 4.503 1.00 0.00 C ATOM 400 O ALA A 27 -1.310 4.657 5.059 1.00 0.00 O ATOM 401 CB ALA A 27 -4.501 4.957 5.064 1.00 0.00 C ATOM 0 H ALA A 27 -4.932 3.754 2.955 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.116 5.818 3.679 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.066 5.451 5.933 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.336 5.549 4.690 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.858 3.967 5.350 1.00 0.00 H new ATOM 407 N HIS A 28 -2.243 2.745 4.325 1.00 0.00 N ATOM 408 CA HIS A 28 -1.143 1.904 4.783 1.00 0.00 C ATOM 409 C HIS A 28 0.126 2.186 3.984 1.00 0.00 C ATOM 410 O HIS A 28 1.220 2.268 4.544 1.00 0.00 O ATOM 411 CB HIS A 28 -1.518 0.427 4.663 1.00 0.00 C ATOM 412 CG HIS A 28 -0.335 -0.486 4.572 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.419 -0.853 5.667 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.223 -1.109 3.507 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.390 -1.660 5.279 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.293 -1.832 3.973 1.00 0.00 N ATOM 0 H HIS A 28 -3.000 2.237 3.867 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.951 2.138 5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.121 0.142 5.526 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.141 0.290 3.779 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.253 -0.549 6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.111 -1.048 2.482 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.137 -2.104 5.921 1.00 0.00 H new ATOM 424 N LEU A 29 -0.028 2.332 2.672 1.00 0.00 N ATOM 425 CA LEU A 29 1.106 2.603 1.795 1.00 0.00 C ATOM 426 C LEU A 29 1.937 3.767 2.324 1.00 0.00 C ATOM 427 O LEU A 29 3.109 3.915 1.976 1.00 0.00 O ATOM 428 CB LEU A 29 0.617 2.913 0.379 1.00 0.00 C ATOM 429 CG LEU A 29 -0.490 2.008 -0.162 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.847 2.395 -1.589 1.00 0.00 C ATOM 431 CD2 LEU A 29 -0.067 0.548 -0.094 1.00 0.00 C ATOM 0 H LEU A 29 -0.926 2.267 2.193 1.00 0.00 H new ATOM 0 HA LEU A 29 1.735 1.713 1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.260 3.943 0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.469 2.856 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.375 2.138 0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.637 1.740 -1.957 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.194 3.428 -1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.033 2.295 -2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.867 -0.081 -0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.833 0.402 -0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.137 0.276 0.942 1.00 0.00 H new ATOM 443 N ARG A 30 1.324 4.590 3.169 1.00 0.00 N ATOM 444 CA ARG A 30 2.008 5.740 3.747 1.00 0.00 C ATOM 445 C ARG A 30 3.318 5.319 4.407 1.00 0.00 C ATOM 446 O ARG A 30 4.361 5.936 4.188 1.00 0.00 O ATOM 447 CB ARG A 30 1.109 6.433 4.772 1.00 0.00 C ATOM 448 CG ARG A 30 -0.043 7.205 4.148 1.00 0.00 C ATOM 449 CD ARG A 30 -0.545 8.301 5.074 1.00 0.00 C ATOM 450 NE ARG A 30 0.154 9.565 4.856 1.00 0.00 N ATOM 451 CZ ARG A 30 0.007 10.307 3.764 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.810 9.914 2.796 1.00 0.00 N ATOM 453 NH2 ARG A 30 0.678 11.444 3.638 1.00 0.00 N ATOM 0 H ARG A 30 0.355 4.481 3.468 1.00 0.00 H new ATOM 0 HA ARG A 30 2.235 6.438 2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.706 5.685 5.455 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.713 7.117 5.369 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.281 7.644 3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.859 6.520 3.917 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.614 8.446 4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.414 7.988 6.110 1.00 0.00 H new ATOM 0 HE ARG A 30 0.790 9.896 5.582 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.327 9.040 2.889 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.921 10.486 1.959 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.308 11.749 4.380 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.564 12.013 2.799 1.00 0.00 H new ATOM 467 N ILE A 31 3.256 4.265 5.213 1.00 0.00 N ATOM 468 CA ILE A 31 4.437 3.762 5.904 1.00 0.00 C ATOM 469 C ILE A 31 5.419 3.130 4.923 1.00 0.00 C ATOM 470 O ILE A 31 6.594 2.940 5.241 1.00 0.00 O ATOM 471 CB ILE A 31 4.061 2.723 6.977 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.517 1.453 6.320 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.040 3.305 7.943 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.800 0.195 7.111 1.00 0.00 C ATOM 0 H ILE A 31 2.401 3.743 5.404 1.00 0.00 H new ATOM 0 HA ILE A 31 4.909 4.617 6.388 1.00 0.00 H new ATOM 0 HB ILE A 31 4.958 2.463 7.540 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.440 1.555 6.188 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.952 1.353 5.326 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.784 2.559 8.695 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.461 4.184 8.432 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.142 3.590 7.395 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.386 -0.666 6.586 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.877 0.069 7.221 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.341 0.274 8.097 1.00 0.00 H new ATOM 486 N HIS A 32 4.932 2.809 3.729 1.00 0.00 N ATOM 487 CA HIS A 32 5.768 2.202 2.700 1.00 0.00 C ATOM 488 C HIS A 32 6.545 3.267 1.932 1.00 0.00 C ATOM 489 O HIS A 32 7.723 3.089 1.623 1.00 0.00 O ATOM 490 CB HIS A 32 4.910 1.383 1.734 1.00 0.00 C ATOM 491 CG HIS A 32 4.740 -0.046 2.148 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.800 -0.908 2.331 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.623 -0.763 2.416 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.343 -2.094 2.693 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.025 -2.032 2.752 1.00 0.00 N ATOM 0 H HIS A 32 3.962 2.959 3.450 1.00 0.00 H new ATOM 0 HA HIS A 32 6.482 1.540 3.190 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.928 1.848 1.650 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.363 1.414 0.743 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.783 -0.668 2.206 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.605 -0.404 2.373 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.945 -2.966 2.905 1.00 0.00 H new ATOM 503 N THR A 33 5.876 4.375 1.626 1.00 0.00 N ATOM 504 CA THR A 33 6.503 5.467 0.893 1.00 0.00 C ATOM 505 C THR A 33 6.532 6.743 1.726 1.00 0.00 C ATOM 506 O THR A 33 5.488 7.274 2.102 1.00 0.00 O ATOM 507 CB THR A 33 5.768 5.749 -0.431 1.00 0.00 C ATOM 508 OG1 THR A 33 6.411 6.822 -1.130 1.00 0.00 O ATOM 509 CG2 THR A 33 4.311 6.105 -0.176 1.00 0.00 C ATOM 0 H THR A 33 4.900 4.539 1.875 1.00 0.00 H new ATOM 0 HA THR A 33 7.524 5.156 0.674 1.00 0.00 H new ATOM 0 HB THR A 33 5.804 4.846 -1.040 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.939 6.994 -1.971 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.813 6.300 -1.126 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.817 5.275 0.330 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.258 6.995 0.451 1.00 0.00 H new ATOM 517 N ASN A 34 7.736 7.231 2.011 1.00 0.00 N ATOM 518 CA ASN A 34 7.901 8.446 2.801 1.00 0.00 C ATOM 519 C ASN A 34 9.348 8.926 2.763 1.00 0.00 C ATOM 520 O ASN A 34 10.267 8.142 2.529 1.00 0.00 O ATOM 521 CB ASN A 34 7.470 8.200 4.248 1.00 0.00 C ATOM 522 CG ASN A 34 7.743 9.394 5.143 1.00 0.00 C ATOM 523 OD1 ASN A 34 8.840 9.542 5.682 1.00 0.00 O ATOM 524 ND2 ASN A 34 6.743 10.252 5.305 1.00 0.00 N ATOM 0 H ASN A 34 8.611 6.804 1.707 1.00 0.00 H new ATOM 0 HA ASN A 34 7.269 9.221 2.368 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.406 7.967 4.273 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.996 7.329 4.638 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.867 11.074 5.896 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.851 10.089 4.839 1.00 0.00 H new ATOM 531 N GLU A 35 9.543 10.220 2.998 1.00 0.00 N ATOM 532 CA GLU A 35 10.878 10.805 2.991 1.00 0.00 C ATOM 533 C GLU A 35 11.014 11.866 4.079 1.00 0.00 C ATOM 534 O GLU A 35 10.126 12.699 4.264 1.00 0.00 O ATOM 535 CB GLU A 35 11.183 11.419 1.623 1.00 0.00 C ATOM 536 CG GLU A 35 12.669 11.560 1.336 1.00 0.00 C ATOM 537 CD GLU A 35 12.946 12.332 0.061 1.00 0.00 C ATOM 538 OE1 GLU A 35 12.380 13.433 -0.102 1.00 0.00 O ATOM 539 OE2 GLU A 35 13.730 11.835 -0.774 1.00 0.00 O ATOM 0 H GLU A 35 8.793 10.883 3.196 1.00 0.00 H new ATOM 0 HA GLU A 35 11.596 10.010 3.192 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.729 10.802 0.848 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.715 12.402 1.563 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.151 12.064 2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.116 10.569 1.261 1.00 0.00 H new ATOM 546 N LYS A 36 12.131 11.829 4.797 1.00 0.00 N ATOM 547 CA LYS A 36 12.385 12.787 5.866 1.00 0.00 C ATOM 548 C LYS A 36 11.364 12.633 6.989 1.00 0.00 C ATOM 549 O LYS A 36 11.056 13.616 7.661 1.00 0.00 O ATOM 550 CB LYS A 36 12.346 14.216 5.320 1.00 0.00 C ATOM 551 CG LYS A 36 13.701 14.729 4.863 1.00 0.00 C ATOM 552 CD LYS A 36 14.099 14.135 3.522 1.00 0.00 C ATOM 553 CE LYS A 36 14.903 12.856 3.697 1.00 0.00 C ATOM 554 NZ LYS A 36 16.247 13.120 4.281 1.00 0.00 N ATOM 0 H LYS A 36 12.875 11.145 4.658 1.00 0.00 H new ATOM 0 HA LYS A 36 13.377 12.586 6.270 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.650 14.257 4.482 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.956 14.880 6.091 1.00 0.00 H new ATOM 0 HG2 LYS A 36 13.673 15.816 4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.455 14.482 5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.204 13.927 2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.686 14.862 2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 36 14.356 12.169 4.342 1.00 0.00 H new ATOM 0 HE3 LYS A 36 15.017 12.364 2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 16.882 12.326 4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 16.636 13.995 3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 16.163 13.223 5.312 1.00 0.00 H new TER 568 LYS A 36 HETATM 569 ZN ZN A 181 2.260 -2.974 2.534 1.00 0.00 ZN