USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 350 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 36 SER OG : rot -41:sc= 1.29 USER MOD Set 1.2: A 38 THR OG1 : rot 93:sc= 0.116 USER MOD Single : A 1 GLY N :NH3+ 145:sc= 0.0447 (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= -0.0718 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 44:sc= 0.46 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -2.15 K(o=-2.2,f=-0.37) USER MOD Single : A 19 SER OG : rot 170:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.47) USER MOD Single : A 37 HIS : no HD1:sc= -0.0449 X(o=-0.045,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= -0.196 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.476 -22.444 5.428 1.00 0.00 N ATOM 2 CA GLY A 1 -14.104 -21.690 4.245 1.00 0.00 C ATOM 3 C GLY A 1 -13.292 -22.512 3.265 1.00 0.00 C ATOM 4 O GLY A 1 -12.658 -23.496 3.645 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.472 -21.815 6.256 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.428 -22.842 5.301 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.795 -23.216 5.576 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.005 -21.327 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.529 -20.813 4.543 1.00 0.00 H new ATOM 8 N SER A 2 -13.312 -22.110 1.998 1.00 0.00 N ATOM 9 CA SER A 2 -12.576 -22.820 0.958 1.00 0.00 C ATOM 10 C SER A 2 -11.529 -21.913 0.318 1.00 0.00 C ATOM 11 O SER A 2 -11.425 -20.733 0.654 1.00 0.00 O ATOM 12 CB SER A 2 -13.538 -23.342 -0.111 1.00 0.00 C ATOM 13 OG SER A 2 -14.122 -24.571 0.285 1.00 0.00 O ATOM 0 H SER A 2 -13.830 -21.296 1.667 1.00 0.00 H new ATOM 0 HA SER A 2 -12.065 -23.665 1.420 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.321 -22.605 -0.291 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.004 -23.476 -1.051 1.00 0.00 H new ATOM 0 HG SER A 2 -14.734 -24.883 -0.414 1.00 0.00 H new ATOM 19 N SER A 3 -10.756 -22.474 -0.606 1.00 0.00 N ATOM 20 CA SER A 3 -9.714 -21.718 -1.292 1.00 0.00 C ATOM 21 C SER A 3 -10.293 -20.937 -2.467 1.00 0.00 C ATOM 22 O SER A 3 -11.269 -21.359 -3.087 1.00 0.00 O ATOM 23 CB SER A 3 -8.612 -22.659 -1.783 1.00 0.00 C ATOM 24 OG SER A 3 -9.056 -23.433 -2.884 1.00 0.00 O ATOM 0 H SER A 3 -10.831 -23.449 -0.897 1.00 0.00 H new ATOM 0 HA SER A 3 -9.287 -21.009 -0.583 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.736 -22.079 -2.072 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.304 -23.318 -0.971 1.00 0.00 H new ATOM 0 HG SER A 3 -8.333 -24.025 -3.180 1.00 0.00 H new ATOM 30 N GLY A 4 -9.685 -19.794 -2.768 1.00 0.00 N ATOM 31 CA GLY A 4 -10.153 -18.971 -3.867 1.00 0.00 C ATOM 32 C GLY A 4 -10.544 -17.576 -3.421 1.00 0.00 C ATOM 33 O GLY A 4 -10.032 -17.069 -2.424 1.00 0.00 O ATOM 0 H GLY A 4 -8.876 -19.423 -2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.371 -18.902 -4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.010 -19.452 -4.338 1.00 0.00 H new ATOM 37 N SER A 5 -11.454 -16.953 -4.163 1.00 0.00 N ATOM 38 CA SER A 5 -11.910 -15.605 -3.842 1.00 0.00 C ATOM 39 C SER A 5 -10.753 -14.745 -3.343 1.00 0.00 C ATOM 40 O SER A 5 -10.901 -13.979 -2.390 1.00 0.00 O ATOM 41 CB SER A 5 -13.016 -15.656 -2.786 1.00 0.00 C ATOM 42 OG SER A 5 -12.553 -16.263 -1.592 1.00 0.00 O ATOM 0 H SER A 5 -11.890 -17.360 -4.990 1.00 0.00 H new ATOM 0 HA SER A 5 -12.307 -15.156 -4.752 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.366 -14.646 -2.572 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.868 -16.213 -3.174 1.00 0.00 H new ATOM 0 HG SER A 5 -13.278 -16.282 -0.933 1.00 0.00 H new ATOM 48 N SER A 6 -9.602 -14.878 -3.993 1.00 0.00 N ATOM 49 CA SER A 6 -8.417 -14.116 -3.613 1.00 0.00 C ATOM 50 C SER A 6 -8.007 -13.158 -4.728 1.00 0.00 C ATOM 51 O SER A 6 -8.341 -13.366 -5.894 1.00 0.00 O ATOM 52 CB SER A 6 -7.260 -15.062 -3.287 1.00 0.00 C ATOM 53 OG SER A 6 -6.927 -15.866 -4.406 1.00 0.00 O ATOM 0 H SER A 6 -9.464 -15.506 -4.785 1.00 0.00 H new ATOM 0 HA SER A 6 -8.660 -13.531 -2.726 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.389 -14.484 -2.979 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.533 -15.699 -2.446 1.00 0.00 H new ATOM 0 HG SER A 6 -6.184 -16.460 -4.172 1.00 0.00 H new ATOM 59 N GLY A 7 -7.281 -12.108 -4.359 1.00 0.00 N ATOM 60 CA GLY A 7 -6.837 -11.133 -5.338 1.00 0.00 C ATOM 61 C GLY A 7 -6.412 -9.824 -4.701 1.00 0.00 C ATOM 62 O GLY A 7 -5.308 -9.338 -4.946 1.00 0.00 O ATOM 0 H GLY A 7 -6.992 -11.915 -3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.002 -11.546 -5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.642 -10.943 -6.048 1.00 0.00 H new ATOM 66 N GLU A 8 -7.290 -9.253 -3.884 1.00 0.00 N ATOM 67 CA GLU A 8 -7.000 -7.991 -3.212 1.00 0.00 C ATOM 68 C GLU A 8 -5.576 -7.983 -2.662 1.00 0.00 C ATOM 69 O GLU A 8 -5.263 -8.700 -1.711 1.00 0.00 O ATOM 70 CB GLU A 8 -7.998 -7.749 -2.079 1.00 0.00 C ATOM 71 CG GLU A 8 -9.419 -7.509 -2.560 1.00 0.00 C ATOM 72 CD GLU A 8 -9.642 -6.086 -3.034 1.00 0.00 C ATOM 73 OE1 GLU A 8 -8.944 -5.179 -2.534 1.00 0.00 O ATOM 74 OE2 GLU A 8 -10.514 -5.879 -3.903 1.00 0.00 O ATOM 0 H GLU A 8 -8.208 -9.643 -3.671 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.093 -7.189 -3.944 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.990 -8.609 -1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.671 -6.888 -1.496 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.645 -8.198 -3.374 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.115 -7.732 -1.751 1.00 0.00 H new ATOM 81 N SER A 9 -4.719 -7.167 -3.267 1.00 0.00 N ATOM 82 CA SER A 9 -3.328 -7.068 -2.841 1.00 0.00 C ATOM 83 C SER A 9 -3.098 -5.799 -2.026 1.00 0.00 C ATOM 84 O SER A 9 -3.828 -4.816 -2.166 1.00 0.00 O ATOM 85 CB SER A 9 -2.398 -7.083 -4.055 1.00 0.00 C ATOM 86 OG SER A 9 -2.538 -8.287 -4.790 1.00 0.00 O ATOM 0 H SER A 9 -4.963 -6.565 -4.053 1.00 0.00 H new ATOM 0 HA SER A 9 -3.105 -7.929 -2.211 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.621 -6.232 -4.699 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.365 -6.972 -3.727 1.00 0.00 H new ATOM 0 HG SER A 9 -3.489 -8.504 -4.885 1.00 0.00 H new ATOM 92 N LEU A 10 -2.079 -5.826 -1.174 1.00 0.00 N ATOM 93 CA LEU A 10 -1.752 -4.678 -0.336 1.00 0.00 C ATOM 94 C LEU A 10 -0.251 -4.608 -0.070 1.00 0.00 C ATOM 95 O LEU A 10 0.406 -5.633 0.114 1.00 0.00 O ATOM 96 CB LEU A 10 -2.512 -4.756 0.989 1.00 0.00 C ATOM 97 CG LEU A 10 -4.014 -5.021 0.886 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.586 -5.390 2.247 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.732 -3.807 0.315 1.00 0.00 C ATOM 0 H LEU A 10 -1.465 -6.630 -1.045 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.051 -3.775 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.065 -5.544 1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.365 -3.819 1.525 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.169 -5.861 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.656 -5.575 2.154 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.093 -6.289 2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.419 -4.571 2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.800 -4.014 0.249 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.568 -2.948 0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.343 -3.588 -0.679 1.00 0.00 H new ATOM 111 N CYS A 11 0.285 -3.393 -0.050 1.00 0.00 N ATOM 112 CA CYS A 11 1.707 -3.187 0.194 1.00 0.00 C ATOM 113 C CYS A 11 2.164 -3.959 1.429 1.00 0.00 C ATOM 114 O CYS A 11 1.521 -3.938 2.478 1.00 0.00 O ATOM 115 CB CYS A 11 2.006 -1.697 0.372 1.00 0.00 C ATOM 116 SG CYS A 11 3.775 -1.276 0.272 1.00 0.00 S ATOM 0 H CYS A 11 -0.245 -2.535 -0.200 1.00 0.00 H new ATOM 0 HA CYS A 11 2.256 -3.560 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.466 -1.136 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.621 -1.373 1.339 1.00 0.00 H new ATOM 121 N PRO A 12 3.302 -4.659 1.302 1.00 0.00 N ATOM 122 CA PRO A 12 3.871 -5.450 2.396 1.00 0.00 C ATOM 123 C PRO A 12 4.418 -4.577 3.520 1.00 0.00 C ATOM 124 O PRO A 12 4.895 -5.083 4.535 1.00 0.00 O ATOM 125 CB PRO A 12 5.005 -6.226 1.721 1.00 0.00 C ATOM 126 CG PRO A 12 5.387 -5.392 0.547 1.00 0.00 C ATOM 127 CD PRO A 12 4.120 -4.730 0.080 1.00 0.00 C ATOM 0 HA PRO A 12 3.124 -6.087 2.869 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.847 -6.366 2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.677 -7.218 1.412 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.136 -4.650 0.823 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.821 -6.005 -0.243 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.313 -3.740 -0.333 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.627 -5.310 -0.700 1.00 0.00 H new ATOM 135 N GLN A 13 4.345 -3.263 3.331 1.00 0.00 N ATOM 136 CA GLN A 13 4.834 -2.320 4.329 1.00 0.00 C ATOM 137 C GLN A 13 3.750 -1.316 4.707 1.00 0.00 C ATOM 138 O GLN A 13 3.624 -0.931 5.870 1.00 0.00 O ATOM 139 CB GLN A 13 6.067 -1.582 3.804 1.00 0.00 C ATOM 140 CG GLN A 13 7.294 -2.469 3.667 1.00 0.00 C ATOM 141 CD GLN A 13 8.482 -1.735 3.077 1.00 0.00 C ATOM 142 OE1 GLN A 13 8.407 -1.197 1.972 1.00 0.00 O ATOM 143 NE2 GLN A 13 9.587 -1.708 3.812 1.00 0.00 N ATOM 0 H GLN A 13 3.952 -2.828 2.496 1.00 0.00 H new ATOM 0 HA GLN A 13 5.109 -2.884 5.220 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.833 -1.147 2.832 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.299 -0.756 4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.565 -2.862 4.647 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.051 -3.324 3.037 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.605 -2.167 4.723 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.418 -1.228 3.466 1.00 0.00 H new ATOM 152 N HIS A 14 2.968 -0.896 3.718 1.00 0.00 N ATOM 153 CA HIS A 14 1.893 0.063 3.947 1.00 0.00 C ATOM 154 C HIS A 14 0.546 -0.646 4.054 1.00 0.00 C ATOM 155 O HIS A 14 -0.411 -0.101 4.605 1.00 0.00 O ATOM 156 CB HIS A 14 1.851 1.094 2.819 1.00 0.00 C ATOM 157 CG HIS A 14 3.031 2.017 2.807 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.036 1.942 1.866 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.362 3.041 3.628 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.935 2.879 2.109 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.549 3.560 3.173 1.00 0.00 N ATOM 0 H HIS A 14 3.058 -1.205 2.750 1.00 0.00 H new ATOM 0 HA HIS A 14 2.091 0.574 4.889 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.798 0.573 1.863 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.939 1.684 2.911 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.798 3.386 4.482 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.833 3.058 1.536 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.051 4.344 3.589 1.00 0.00 H new ATOM 169 N HIS A 15 0.480 -1.863 3.524 1.00 0.00 N ATOM 170 CA HIS A 15 -0.750 -2.647 3.561 1.00 0.00 C ATOM 171 C HIS A 15 -1.899 -1.886 2.905 1.00 0.00 C ATOM 172 O HIS A 15 -3.012 -1.853 3.428 1.00 0.00 O ATOM 173 CB HIS A 15 -1.114 -2.997 5.004 1.00 0.00 C ATOM 174 CG HIS A 15 -0.010 -3.680 5.751 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.213 -4.785 6.550 1.00 0.00 N ATOM 176 CD2 HIS A 15 1.315 -3.409 5.816 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.939 -5.163 7.075 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.882 -4.345 6.645 1.00 0.00 N ATOM 0 H HIS A 15 1.263 -2.328 3.064 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.581 -3.568 3.003 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.389 -2.084 5.532 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.993 -3.641 5.002 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.830 -2.606 5.310 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.085 -5.999 7.743 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.871 -4.400 6.889 1.00 0.00 H new ATOM 186 N GLU A 16 -1.619 -1.275 1.758 1.00 0.00 N ATOM 187 CA GLU A 16 -2.628 -0.513 1.032 1.00 0.00 C ATOM 188 C GLU A 16 -2.752 -1.007 -0.407 1.00 0.00 C ATOM 189 O GLU A 16 -1.765 -1.402 -1.026 1.00 0.00 O ATOM 190 CB GLU A 16 -2.281 0.977 1.044 1.00 0.00 C ATOM 191 CG GLU A 16 -2.660 1.680 2.337 1.00 0.00 C ATOM 192 CD GLU A 16 -4.101 2.153 2.343 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.004 1.300 2.474 1.00 0.00 O ATOM 194 OE2 GLU A 16 -4.325 3.375 2.217 1.00 0.00 O ATOM 0 H GLU A 16 -0.702 -1.293 1.312 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.586 -0.659 1.532 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.210 1.093 0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.788 1.466 0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.501 1.002 3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.000 2.534 2.489 1.00 0.00 H new ATOM 201 N ALA A 17 -3.973 -0.980 -0.932 1.00 0.00 N ATOM 202 CA ALA A 17 -4.227 -1.422 -2.298 1.00 0.00 C ATOM 203 C ALA A 17 -3.103 -0.989 -3.233 1.00 0.00 C ATOM 204 O ALA A 17 -2.783 0.197 -3.328 1.00 0.00 O ATOM 205 CB ALA A 17 -5.562 -0.882 -2.788 1.00 0.00 C ATOM 0 H ALA A 17 -4.801 -0.657 -0.432 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.266 -2.511 -2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.738 -1.220 -3.809 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.361 -1.246 -2.142 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.545 0.208 -2.764 1.00 0.00 H new ATOM 211 N LEU A 18 -2.507 -1.956 -3.921 1.00 0.00 N ATOM 212 CA LEU A 18 -1.417 -1.674 -4.849 1.00 0.00 C ATOM 213 C LEU A 18 -1.958 -1.252 -6.212 1.00 0.00 C ATOM 214 O LEU A 18 -2.570 -2.050 -6.922 1.00 0.00 O ATOM 215 CB LEU A 18 -0.520 -2.904 -5.002 1.00 0.00 C ATOM 216 CG LEU A 18 0.223 -3.353 -3.744 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.831 -4.732 -3.947 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.299 -2.344 -3.371 1.00 0.00 C ATOM 0 H LEU A 18 -2.760 -2.942 -3.854 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.829 -0.852 -4.441 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.133 -3.734 -5.354 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.215 -2.698 -5.780 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.493 -3.411 -2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.356 -5.035 -3.041 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.040 -5.450 -4.166 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.533 -4.701 -4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.817 -2.680 -2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.013 -2.254 -4.190 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.839 -1.374 -3.182 1.00 0.00 H new ATOM 230 N SER A 19 -1.725 0.006 -6.571 1.00 0.00 N ATOM 231 CA SER A 19 -2.190 0.535 -7.848 1.00 0.00 C ATOM 232 C SER A 19 -1.037 1.154 -8.632 1.00 0.00 C ATOM 233 O SER A 19 -1.251 1.929 -9.565 1.00 0.00 O ATOM 234 CB SER A 19 -3.287 1.578 -7.623 1.00 0.00 C ATOM 235 OG SER A 19 -4.508 0.962 -7.252 1.00 0.00 O ATOM 0 H SER A 19 -1.217 0.678 -5.996 1.00 0.00 H new ATOM 0 HA SER A 19 -2.598 -0.292 -8.429 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.976 2.275 -6.845 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.432 2.160 -8.533 1.00 0.00 H new ATOM 0 HG SER A 19 -5.144 1.647 -6.959 1.00 0.00 H new ATOM 241 N LEU A 20 0.186 0.807 -8.246 1.00 0.00 N ATOM 242 CA LEU A 20 1.375 1.327 -8.912 1.00 0.00 C ATOM 243 C LEU A 20 2.453 0.254 -9.018 1.00 0.00 C ATOM 244 O LEU A 20 2.354 -0.804 -8.397 1.00 0.00 O ATOM 245 CB LEU A 20 1.918 2.540 -8.154 1.00 0.00 C ATOM 246 CG LEU A 20 0.978 3.741 -8.048 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.419 4.666 -6.924 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.922 4.494 -9.369 1.00 0.00 C ATOM 0 H LEU A 20 0.380 0.168 -7.475 1.00 0.00 H new ATOM 0 HA LEU A 20 1.093 1.632 -9.920 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.186 2.223 -7.146 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.838 2.866 -8.640 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.023 3.375 -7.819 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.738 5.515 -6.863 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.406 4.122 -5.979 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.429 5.024 -7.123 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.248 5.345 -9.274 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.920 4.848 -9.629 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.558 3.829 -10.152 1.00 0.00 H new ATOM 260 N PHE A 21 3.485 0.535 -9.807 1.00 0.00 N ATOM 261 CA PHE A 21 4.583 -0.405 -9.993 1.00 0.00 C ATOM 262 C PHE A 21 5.831 0.310 -10.504 1.00 0.00 C ATOM 263 O PHE A 21 5.829 0.885 -11.593 1.00 0.00 O ATOM 264 CB PHE A 21 4.178 -1.509 -10.972 1.00 0.00 C ATOM 265 CG PHE A 21 5.346 -2.248 -11.560 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.009 -1.752 -12.671 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.781 -3.439 -11.002 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.083 -2.430 -13.214 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.855 -4.122 -11.540 1.00 0.00 C ATOM 270 CZ PHE A 21 7.508 -3.616 -12.648 1.00 0.00 C ATOM 0 H PHE A 21 3.583 1.407 -10.328 1.00 0.00 H new ATOM 0 HA PHE A 21 4.812 -0.853 -9.026 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.530 -2.219 -10.458 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.592 -1.070 -11.780 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.682 -0.825 -13.118 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.275 -3.839 -10.136 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.590 -2.033 -14.081 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.184 -5.050 -11.095 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.349 -4.147 -13.070 1.00 0.00 H new ATOM 280 N CYS A 22 6.896 0.269 -9.710 1.00 0.00 N ATOM 281 CA CYS A 22 8.150 0.913 -10.079 1.00 0.00 C ATOM 282 C CYS A 22 8.769 0.239 -11.301 1.00 0.00 C ATOM 283 O CYS A 22 8.536 -0.943 -11.555 1.00 0.00 O ATOM 284 CB CYS A 22 9.133 0.871 -8.908 1.00 0.00 C ATOM 285 SG CYS A 22 10.505 2.062 -9.045 1.00 0.00 S ATOM 0 H CYS A 22 6.915 -0.204 -8.806 1.00 0.00 H new ATOM 0 HA CYS A 22 7.936 1.952 -10.328 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.589 1.065 -7.984 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.546 -0.135 -8.830 1.00 0.00 H new ATOM 290 N TYR A 23 9.558 0.999 -12.052 1.00 0.00 N ATOM 291 CA TYR A 23 10.209 0.476 -13.248 1.00 0.00 C ATOM 292 C TYR A 23 11.642 0.050 -12.946 1.00 0.00 C ATOM 293 O TYR A 23 12.170 -0.871 -13.567 1.00 0.00 O ATOM 294 CB TYR A 23 10.201 1.528 -14.359 1.00 0.00 C ATOM 295 CG TYR A 23 10.161 0.938 -15.751 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.972 0.463 -16.292 1.00 0.00 C ATOM 297 CD2 TYR A 23 11.312 0.854 -16.524 1.00 0.00 C ATOM 298 CE1 TYR A 23 8.931 -0.077 -17.563 1.00 0.00 C ATOM 299 CE2 TYR A 23 11.280 0.316 -17.796 1.00 0.00 C ATOM 300 CZ TYR A 23 10.088 -0.148 -18.311 1.00 0.00 C ATOM 301 OH TYR A 23 10.052 -0.686 -19.577 1.00 0.00 O ATOM 0 H TYR A 23 9.762 1.979 -11.854 1.00 0.00 H new ATOM 0 HA TYR A 23 9.652 -0.400 -13.581 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.338 2.180 -14.225 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.089 2.152 -14.263 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.065 0.517 -15.709 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.248 1.215 -16.124 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.999 -0.441 -17.969 1.00 0.00 H new ATOM 0 HE2 TYR A 23 12.184 0.259 -18.384 1.00 0.00 H new ATOM 0 HH TYR A 23 10.950 -0.661 -19.969 1.00 0.00 H new ATOM 311 N GLU A 24 12.264 0.728 -11.987 1.00 0.00 N ATOM 312 CA GLU A 24 13.637 0.420 -11.602 1.00 0.00 C ATOM 313 C GLU A 24 13.675 -0.721 -10.590 1.00 0.00 C ATOM 314 O GLU A 24 14.292 -1.759 -10.831 1.00 0.00 O ATOM 315 CB GLU A 24 14.316 1.660 -11.016 1.00 0.00 C ATOM 316 CG GLU A 24 15.024 2.514 -12.054 1.00 0.00 C ATOM 317 CD GLU A 24 14.077 3.441 -12.791 1.00 0.00 C ATOM 318 OE1 GLU A 24 13.863 4.574 -12.312 1.00 0.00 O ATOM 319 OE2 GLU A 24 13.551 3.033 -13.848 1.00 0.00 O ATOM 0 H GLU A 24 11.840 1.493 -11.463 1.00 0.00 H new ATOM 0 HA GLU A 24 14.177 0.108 -12.496 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.567 2.267 -10.507 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.038 1.346 -10.262 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.798 3.105 -11.566 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.524 1.865 -12.773 1.00 0.00 H new ATOM 326 N ASP A 25 13.012 -0.520 -9.456 1.00 0.00 N ATOM 327 CA ASP A 25 12.968 -1.531 -8.406 1.00 0.00 C ATOM 328 C ASP A 25 12.187 -2.758 -8.865 1.00 0.00 C ATOM 329 O ASP A 25 12.169 -3.784 -8.186 1.00 0.00 O ATOM 330 CB ASP A 25 12.337 -0.954 -7.138 1.00 0.00 C ATOM 331 CG ASP A 25 13.249 0.033 -6.435 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.056 -0.405 -5.589 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.155 1.242 -6.731 1.00 0.00 O ATOM 0 H ASP A 25 12.498 0.334 -9.241 1.00 0.00 H new ATOM 0 HA ASP A 25 13.991 -1.835 -8.186 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.400 -0.459 -7.395 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.092 -1.767 -6.455 1.00 0.00 H new ATOM 338 N GLN A 26 11.541 -2.644 -10.021 1.00 0.00 N ATOM 339 CA GLN A 26 10.756 -3.743 -10.569 1.00 0.00 C ATOM 340 C GLN A 26 9.903 -4.396 -9.486 1.00 0.00 C ATOM 341 O GLN A 26 9.687 -5.608 -9.500 1.00 0.00 O ATOM 342 CB GLN A 26 11.675 -4.785 -11.208 1.00 0.00 C ATOM 343 CG GLN A 26 12.426 -4.270 -12.426 1.00 0.00 C ATOM 344 CD GLN A 26 11.542 -4.159 -13.652 1.00 0.00 C ATOM 345 OE1 GLN A 26 11.526 -5.049 -14.503 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.800 -3.062 -13.750 1.00 0.00 N ATOM 0 H GLN A 26 11.546 -1.801 -10.596 1.00 0.00 H new ATOM 0 HA GLN A 26 10.093 -3.337 -11.333 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.396 -5.126 -10.465 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.081 -5.652 -11.498 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.851 -3.292 -12.199 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.260 -4.938 -12.643 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.844 -2.350 -13.021 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.186 -2.932 -14.554 1.00 0.00 H new ATOM 355 N GLU A 27 9.423 -3.585 -8.549 1.00 0.00 N ATOM 356 CA GLU A 27 8.595 -4.086 -7.458 1.00 0.00 C ATOM 357 C GLU A 27 7.288 -3.303 -7.363 1.00 0.00 C ATOM 358 O GLU A 27 7.269 -2.084 -7.532 1.00 0.00 O ATOM 359 CB GLU A 27 9.352 -3.998 -6.132 1.00 0.00 C ATOM 360 CG GLU A 27 9.480 -2.582 -5.596 1.00 0.00 C ATOM 361 CD GLU A 27 10.639 -2.425 -4.631 1.00 0.00 C ATOM 362 OE1 GLU A 27 11.590 -3.231 -4.711 1.00 0.00 O ATOM 363 OE2 GLU A 27 10.596 -1.497 -3.797 1.00 0.00 O ATOM 0 H GLU A 27 9.593 -2.580 -8.523 1.00 0.00 H new ATOM 0 HA GLU A 27 8.359 -5.130 -7.665 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.842 -4.613 -5.391 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.349 -4.419 -6.264 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.611 -1.892 -6.430 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.554 -2.303 -5.094 1.00 0.00 H new ATOM 370 N ALA A 28 6.198 -4.013 -7.092 1.00 0.00 N ATOM 371 CA ALA A 28 4.888 -3.385 -6.973 1.00 0.00 C ATOM 372 C ALA A 28 4.807 -2.515 -5.724 1.00 0.00 C ATOM 373 O ALA A 28 5.007 -2.994 -4.607 1.00 0.00 O ATOM 374 CB ALA A 28 3.795 -4.444 -6.953 1.00 0.00 C ATOM 0 H ALA A 28 6.196 -5.023 -6.951 1.00 0.00 H new ATOM 0 HA ALA A 28 4.741 -2.742 -7.841 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.822 -3.961 -6.864 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.830 -5.021 -7.877 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.949 -5.110 -6.104 1.00 0.00 H new ATOM 380 N VAL A 29 4.514 -1.233 -5.919 1.00 0.00 N ATOM 381 CA VAL A 29 4.407 -0.296 -4.807 1.00 0.00 C ATOM 382 C VAL A 29 3.000 0.283 -4.710 1.00 0.00 C ATOM 383 O VAL A 29 2.144 0.008 -5.552 1.00 0.00 O ATOM 384 CB VAL A 29 5.417 0.859 -4.948 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.839 0.322 -5.002 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.105 1.692 -6.182 1.00 0.00 C ATOM 0 H VAL A 29 4.347 -0.820 -6.836 1.00 0.00 H new ATOM 0 HA VAL A 29 4.630 -0.855 -3.898 1.00 0.00 H new ATOM 0 HB VAL A 29 5.331 1.503 -4.072 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.538 1.152 -5.102 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.056 -0.227 -4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.944 -0.345 -5.858 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.828 2.503 -6.266 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.161 1.062 -7.070 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.101 2.108 -6.096 1.00 0.00 H new ATOM 396 N CYS A 30 2.767 1.087 -3.678 1.00 0.00 N ATOM 397 CA CYS A 30 1.463 1.705 -3.469 1.00 0.00 C ATOM 398 C CYS A 30 1.544 3.218 -3.651 1.00 0.00 C ATOM 399 O CYS A 30 2.621 3.771 -3.881 1.00 0.00 O ATOM 400 CB CYS A 30 0.937 1.376 -2.071 1.00 0.00 C ATOM 401 SG CYS A 30 1.943 2.064 -0.717 1.00 0.00 S ATOM 0 H CYS A 30 3.465 1.326 -2.973 1.00 0.00 H new ATOM 0 HA CYS A 30 0.774 1.303 -4.212 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.082 1.753 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.888 0.293 -1.959 1.00 0.00 H new ATOM 406 N LEU A 31 0.399 3.883 -3.546 1.00 0.00 N ATOM 407 CA LEU A 31 0.339 5.333 -3.698 1.00 0.00 C ATOM 408 C LEU A 31 1.290 6.022 -2.726 1.00 0.00 C ATOM 409 O LEU A 31 1.938 7.011 -3.071 1.00 0.00 O ATOM 410 CB LEU A 31 -1.090 5.830 -3.472 1.00 0.00 C ATOM 411 CG LEU A 31 -1.480 6.111 -2.020 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.152 7.549 -1.648 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.959 5.826 -1.801 1.00 0.00 C ATOM 0 H LEU A 31 -0.501 3.442 -3.356 1.00 0.00 H new ATOM 0 HA LEU A 31 0.646 5.581 -4.714 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.231 6.744 -4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.780 5.089 -3.876 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.903 5.449 -1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.436 7.731 -0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.082 7.720 -1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.702 8.228 -2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.219 6.031 -0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.553 6.463 -2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.165 4.780 -2.027 1.00 0.00 H new ATOM 425 N ILE A 32 1.370 5.493 -1.509 1.00 0.00 N ATOM 426 CA ILE A 32 2.245 6.056 -0.488 1.00 0.00 C ATOM 427 C ILE A 32 3.709 5.944 -0.896 1.00 0.00 C ATOM 428 O ILE A 32 4.414 6.949 -1.005 1.00 0.00 O ATOM 429 CB ILE A 32 2.047 5.356 0.870 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.602 5.517 1.345 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.015 5.918 1.901 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.181 4.478 2.360 1.00 0.00 C ATOM 0 H ILE A 32 0.840 4.676 -1.207 1.00 0.00 H new ATOM 0 HA ILE A 32 1.978 7.108 -0.388 1.00 0.00 H new ATOM 0 HB ILE A 32 2.253 4.293 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.479 6.509 1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.063 5.462 0.483 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.863 5.414 2.855 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.039 5.757 1.564 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.837 6.986 2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.854 4.653 2.652 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.271 3.484 1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.822 4.547 3.239 1.00 0.00 H new ATOM 444 N CYS A 33 4.163 4.716 -1.124 1.00 0.00 N ATOM 445 CA CYS A 33 5.543 4.471 -1.522 1.00 0.00 C ATOM 446 C CYS A 33 6.018 5.528 -2.516 1.00 0.00 C ATOM 447 O CYS A 33 7.164 5.974 -2.462 1.00 0.00 O ATOM 448 CB CYS A 33 5.679 3.078 -2.139 1.00 0.00 C ATOM 449 SG CYS A 33 5.874 1.740 -0.918 1.00 0.00 S ATOM 0 H CYS A 33 3.594 3.874 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 33 6.167 4.528 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.798 2.874 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.538 3.072 -2.810 1.00 0.00 H new ATOM 454 N ALA A 34 5.129 5.922 -3.421 1.00 0.00 N ATOM 455 CA ALA A 34 5.456 6.927 -4.425 1.00 0.00 C ATOM 456 C ALA A 34 5.666 8.295 -3.785 1.00 0.00 C ATOM 457 O ALA A 34 6.797 8.761 -3.651 1.00 0.00 O ATOM 458 CB ALA A 34 4.360 6.997 -5.478 1.00 0.00 C ATOM 0 H ALA A 34 4.177 5.561 -3.480 1.00 0.00 H new ATOM 0 HA ALA A 34 6.389 6.634 -4.906 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.617 7.752 -6.221 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.261 6.027 -5.965 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.416 7.263 -5.003 1.00 0.00 H new ATOM 464 N ILE A 35 4.568 8.933 -3.392 1.00 0.00 N ATOM 465 CA ILE A 35 4.633 10.248 -2.765 1.00 0.00 C ATOM 466 C ILE A 35 5.759 10.313 -1.739 1.00 0.00 C ATOM 467 O ILE A 35 6.313 11.380 -1.477 1.00 0.00 O ATOM 468 CB ILE A 35 3.304 10.609 -2.076 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.952 9.563 -1.017 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.189 10.725 -3.105 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.738 9.924 -0.191 1.00 0.00 C ATOM 0 H ILE A 35 3.624 8.561 -3.497 1.00 0.00 H new ATOM 0 HA ILE A 35 4.828 10.968 -3.560 1.00 0.00 H new ATOM 0 HB ILE A 35 3.418 11.574 -1.582 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.776 8.606 -1.508 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.806 9.428 -0.353 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.256 10.981 -2.603 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.439 11.504 -3.826 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.073 9.774 -3.624 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.548 9.137 0.539 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.918 10.865 0.328 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.872 10.030 -0.844 1.00 0.00 H new ATOM 483 N SER A 36 6.093 9.163 -1.161 1.00 0.00 N ATOM 484 CA SER A 36 7.152 9.089 -0.161 1.00 0.00 C ATOM 485 C SER A 36 8.514 9.357 -0.793 1.00 0.00 C ATOM 486 O SER A 36 8.687 9.223 -2.005 1.00 0.00 O ATOM 487 CB SER A 36 7.150 7.716 0.513 1.00 0.00 C ATOM 488 OG SER A 36 7.900 6.778 -0.238 1.00 0.00 O ATOM 0 H SER A 36 5.646 8.270 -1.368 1.00 0.00 H new ATOM 0 HA SER A 36 6.963 9.855 0.591 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.567 7.800 1.517 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.125 7.363 0.622 1.00 0.00 H new ATOM 0 HG SER A 36 7.718 6.903 -1.193 1.00 0.00 H new ATOM 494 N HIS A 37 9.481 9.735 0.038 1.00 0.00 N ATOM 495 CA HIS A 37 10.830 10.021 -0.437 1.00 0.00 C ATOM 496 C HIS A 37 11.614 8.731 -0.654 1.00 0.00 C ATOM 497 O HIS A 37 12.749 8.596 -0.193 1.00 0.00 O ATOM 498 CB HIS A 37 11.565 10.918 0.559 1.00 0.00 C ATOM 499 CG HIS A 37 10.767 12.107 0.997 1.00 0.00 C ATOM 500 ND1 HIS A 37 10.875 12.665 2.253 1.00 0.00 N ATOM 501 CD2 HIS A 37 9.845 12.846 0.337 1.00 0.00 C ATOM 502 CE1 HIS A 37 10.053 13.695 2.347 1.00 0.00 C ATOM 503 NE2 HIS A 37 9.416 13.826 1.197 1.00 0.00 N ATOM 0 H HIS A 37 9.355 9.850 1.044 1.00 0.00 H new ATOM 0 HA HIS A 37 10.750 10.541 -1.391 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.835 10.329 1.436 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.496 11.262 0.108 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.509 12.693 -0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.924 14.323 3.216 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.719 14.539 0.983 1.00 0.00 H new ATOM 511 N THR A 38 11.003 7.782 -1.357 1.00 0.00 N ATOM 512 CA THR A 38 11.643 6.502 -1.632 1.00 0.00 C ATOM 513 C THR A 38 11.671 6.212 -3.129 1.00 0.00 C ATOM 514 O THR A 38 12.709 5.846 -3.681 1.00 0.00 O ATOM 515 CB THR A 38 10.923 5.347 -0.911 1.00 0.00 C ATOM 516 OG1 THR A 38 10.722 5.680 0.468 1.00 0.00 O ATOM 517 CG2 THR A 38 11.726 4.060 -1.015 1.00 0.00 C ATOM 0 H THR A 38 10.065 7.876 -1.746 1.00 0.00 H new ATOM 0 HA THR A 38 12.665 6.573 -1.259 1.00 0.00 H new ATOM 0 HB THR A 38 9.957 5.194 -1.392 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.837 6.086 0.581 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.198 3.259 -0.498 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.852 3.794 -2.064 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.705 4.204 -0.557 1.00 0.00 H new ATOM 525 N HIS A 39 10.525 6.380 -3.781 1.00 0.00 N ATOM 526 CA HIS A 39 10.419 6.137 -5.215 1.00 0.00 C ATOM 527 C HIS A 39 9.840 7.354 -5.931 1.00 0.00 C ATOM 528 O HIS A 39 8.782 7.274 -6.554 1.00 0.00 O ATOM 529 CB HIS A 39 9.547 4.910 -5.483 1.00 0.00 C ATOM 530 CG HIS A 39 10.031 3.670 -4.798 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.834 2.734 -5.415 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.823 3.214 -3.541 1.00 0.00 C ATOM 533 CE1 HIS A 39 11.098 1.755 -4.567 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.496 2.023 -3.422 1.00 0.00 N ATOM 0 H HIS A 39 9.657 6.683 -3.339 1.00 0.00 H new ATOM 0 HA HIS A 39 11.421 5.952 -5.602 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.528 5.121 -5.158 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.508 4.730 -6.557 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.236 3.697 -2.774 1.00 0.00 H new ATOM 0 HE1 HIS A 39 11.703 0.885 -4.775 1.00 0.00 H new ATOM 0 HE2 HIS A 39 10.526 1.440 -2.586 1.00 0.00 H new ATOM 542 N ARG A 40 10.540 8.479 -5.835 1.00 0.00 N ATOM 543 CA ARG A 40 10.095 9.713 -6.472 1.00 0.00 C ATOM 544 C ARG A 40 10.761 9.894 -7.832 1.00 0.00 C ATOM 545 O ARG A 40 10.090 10.129 -8.837 1.00 0.00 O ATOM 546 CB ARG A 40 10.404 10.914 -5.577 1.00 0.00 C ATOM 547 CG ARG A 40 9.802 12.217 -6.077 1.00 0.00 C ATOM 548 CD ARG A 40 8.392 12.421 -5.543 1.00 0.00 C ATOM 549 NE ARG A 40 7.958 13.810 -5.661 1.00 0.00 N ATOM 550 CZ ARG A 40 6.922 14.315 -4.999 1.00 0.00 C ATOM 551 NH1 ARG A 40 6.220 13.548 -4.176 1.00 0.00 N ATOM 552 NH2 ARG A 40 6.588 15.589 -5.159 1.00 0.00 N ATOM 0 H ARG A 40 11.418 8.562 -5.322 1.00 0.00 H new ATOM 0 HA ARG A 40 9.017 9.647 -6.621 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.031 10.713 -4.573 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.485 11.029 -5.499 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.433 13.052 -5.770 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.783 12.216 -7.167 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.701 11.778 -6.088 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.353 12.117 -4.497 1.00 0.00 H new ATOM 0 HE ARG A 40 8.478 14.426 -6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.475 12.568 -4.050 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.425 13.938 -3.669 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.126 16.182 -5.791 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.793 15.975 -4.650 1.00 0.00 H new ATOM 566 N ALA A 41 12.085 9.784 -7.857 1.00 0.00 N ATOM 567 CA ALA A 41 12.841 9.934 -9.093 1.00 0.00 C ATOM 568 C ALA A 41 12.526 8.806 -10.070 1.00 0.00 C ATOM 569 O ALA A 41 12.379 9.035 -11.272 1.00 0.00 O ATOM 570 CB ALA A 41 14.333 9.976 -8.798 1.00 0.00 C ATOM 0 H ALA A 41 12.656 9.591 -7.034 1.00 0.00 H new ATOM 0 HA ALA A 41 12.546 10.875 -9.557 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.885 10.088 -9.731 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.551 10.820 -8.143 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.633 9.050 -8.308 1.00 0.00 H new ATOM 576 N HIS A 42 12.423 7.588 -9.548 1.00 0.00 N ATOM 577 CA HIS A 42 12.125 6.424 -10.375 1.00 0.00 C ATOM 578 C HIS A 42 10.932 6.697 -11.286 1.00 0.00 C ATOM 579 O HIS A 42 10.311 7.758 -11.214 1.00 0.00 O ATOM 580 CB HIS A 42 11.842 5.206 -9.496 1.00 0.00 C ATOM 581 CG HIS A 42 13.021 4.767 -8.684 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.909 3.975 -7.561 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.344 5.013 -8.838 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.111 3.754 -7.058 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.999 4.372 -7.815 1.00 0.00 N ATOM 0 H HIS A 42 12.541 7.381 -8.556 1.00 0.00 H new ATOM 0 HA HIS A 42 12.996 6.218 -10.997 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.015 5.437 -8.825 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.518 4.379 -10.128 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.799 5.603 -9.620 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.330 3.168 -6.178 1.00 0.00 H new ATOM 0 HE2 HIS A 42 16.008 4.373 -7.664 1.00 0.00 H new ATOM 593 N THR A 43 10.616 5.732 -12.145 1.00 0.00 N ATOM 594 CA THR A 43 9.499 5.868 -13.071 1.00 0.00 C ATOM 595 C THR A 43 8.371 4.907 -12.717 1.00 0.00 C ATOM 596 O THR A 43 8.193 3.877 -13.367 1.00 0.00 O ATOM 597 CB THR A 43 9.940 5.611 -14.525 1.00 0.00 C ATOM 598 OG1 THR A 43 11.073 6.427 -14.845 1.00 0.00 O ATOM 599 CG2 THR A 43 8.806 5.906 -15.494 1.00 0.00 C ATOM 0 H THR A 43 11.119 4.847 -12.218 1.00 0.00 H new ATOM 0 HA THR A 43 9.140 6.893 -12.984 1.00 0.00 H new ATOM 0 HB THR A 43 10.212 4.560 -14.619 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.348 6.257 -15.770 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.141 5.717 -16.514 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.956 5.263 -15.266 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.507 6.950 -15.397 1.00 0.00 H new ATOM 607 N VAL A 44 7.609 5.251 -11.683 1.00 0.00 N ATOM 608 CA VAL A 44 6.496 4.419 -11.243 1.00 0.00 C ATOM 609 C VAL A 44 5.308 4.544 -12.191 1.00 0.00 C ATOM 610 O VAL A 44 4.880 5.650 -12.523 1.00 0.00 O ATOM 611 CB VAL A 44 6.044 4.792 -9.819 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.842 3.957 -9.404 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.190 4.618 -8.834 1.00 0.00 C ATOM 0 H VAL A 44 7.743 6.101 -11.135 1.00 0.00 H new ATOM 0 HA VAL A 44 6.852 3.389 -11.244 1.00 0.00 H new ATOM 0 HB VAL A 44 5.747 5.841 -9.814 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.537 4.235 -8.395 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.018 4.137 -10.095 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.108 2.900 -9.425 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.853 4.886 -7.833 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.520 3.579 -8.840 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.019 5.264 -9.123 1.00 0.00 H new ATOM 623 N VAL A 45 4.779 3.404 -12.623 1.00 0.00 N ATOM 624 CA VAL A 45 3.639 3.386 -13.532 1.00 0.00 C ATOM 625 C VAL A 45 2.407 2.796 -12.855 1.00 0.00 C ATOM 626 O VAL A 45 2.494 1.868 -12.050 1.00 0.00 O ATOM 627 CB VAL A 45 3.949 2.577 -14.805 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.240 3.063 -15.446 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.029 1.092 -14.486 1.00 0.00 C ATOM 0 H VAL A 45 5.122 2.481 -12.358 1.00 0.00 H new ATOM 0 HA VAL A 45 3.438 4.421 -13.809 1.00 0.00 H new ATOM 0 HB VAL A 45 3.138 2.729 -15.517 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.442 2.479 -16.344 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.141 4.115 -15.712 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.063 2.943 -14.742 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.249 0.535 -15.397 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.819 0.919 -13.755 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.076 0.756 -14.076 1.00 0.00 H new ATOM 639 N PRO A 46 1.229 3.344 -13.189 1.00 0.00 N ATOM 640 CA PRO A 46 -0.045 2.887 -12.626 1.00 0.00 C ATOM 641 C PRO A 46 -0.437 1.502 -13.128 1.00 0.00 C ATOM 642 O PRO A 46 -0.442 1.245 -14.333 1.00 0.00 O ATOM 643 CB PRO A 46 -1.046 3.936 -13.116 1.00 0.00 C ATOM 644 CG PRO A 46 -0.437 4.490 -14.358 1.00 0.00 C ATOM 645 CD PRO A 46 1.050 4.453 -14.142 1.00 0.00 C ATOM 0 HA PRO A 46 -0.001 2.794 -11.541 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.020 3.490 -13.318 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.200 4.715 -12.369 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.720 3.898 -15.229 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.780 5.509 -14.540 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.587 4.273 -15.073 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.421 5.395 -13.737 1.00 0.00 H new ATOM 653 N LEU A 47 -0.764 0.611 -12.198 1.00 0.00 N ATOM 654 CA LEU A 47 -1.158 -0.749 -12.547 1.00 0.00 C ATOM 655 C LEU A 47 -2.664 -0.839 -12.774 1.00 0.00 C ATOM 656 O LEU A 47 -3.409 -1.274 -11.897 1.00 0.00 O ATOM 657 CB LEU A 47 -0.739 -1.722 -11.443 1.00 0.00 C ATOM 658 CG LEU A 47 0.701 -2.233 -11.510 1.00 0.00 C ATOM 659 CD1 LEU A 47 1.037 -3.046 -10.270 1.00 0.00 C ATOM 660 CD2 LEU A 47 0.914 -3.063 -12.768 1.00 0.00 C ATOM 0 H LEU A 47 -0.764 0.806 -11.197 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.652 -1.020 -13.474 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.885 -1.233 -10.480 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.410 -2.581 -11.469 1.00 0.00 H new ATOM 0 HG LEU A 47 1.370 -1.373 -11.548 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.065 -3.401 -10.335 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.925 -2.421 -9.384 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.362 -3.899 -10.200 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.944 -3.418 -12.799 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.236 -3.916 -12.760 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.715 -2.449 -13.647 1.00 0.00 H new ATOM 672 N SER A 48 -3.104 -0.425 -13.959 1.00 0.00 N ATOM 673 CA SER A 48 -4.521 -0.457 -14.301 1.00 0.00 C ATOM 674 C SER A 48 -5.382 -0.158 -13.078 1.00 0.00 C ATOM 675 O SER A 48 -6.409 -0.798 -12.856 1.00 0.00 O ATOM 676 CB SER A 48 -4.896 -1.822 -14.882 1.00 0.00 C ATOM 677 OG SER A 48 -4.674 -1.860 -16.281 1.00 0.00 O ATOM 0 H SER A 48 -2.500 -0.064 -14.697 1.00 0.00 H new ATOM 0 HA SER A 48 -4.706 0.312 -15.051 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.309 -2.601 -14.396 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.944 -2.035 -14.671 1.00 0.00 H new ATOM 0 HG SER A 48 -4.920 -2.743 -16.627 1.00 0.00 H new ATOM 683 N GLY A 49 -4.955 0.821 -12.286 1.00 0.00 N ATOM 684 CA GLY A 49 -5.698 1.189 -11.095 1.00 0.00 C ATOM 685 C GLY A 49 -6.531 2.440 -11.294 1.00 0.00 C ATOM 686 O GLY A 49 -6.404 3.143 -12.297 1.00 0.00 O ATOM 0 H GLY A 49 -4.108 1.366 -12.448 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -6.350 0.364 -10.808 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -5.002 1.347 -10.271 1.00 0.00 H new ATOM 690 N PRO A 50 -7.407 2.733 -10.322 1.00 0.00 N ATOM 691 CA PRO A 50 -8.283 3.908 -10.373 1.00 0.00 C ATOM 692 C PRO A 50 -7.512 5.213 -10.206 1.00 0.00 C ATOM 693 O PRO A 50 -8.080 6.299 -10.314 1.00 0.00 O ATOM 694 CB PRO A 50 -9.234 3.693 -9.193 1.00 0.00 C ATOM 695 CG PRO A 50 -8.474 2.830 -8.246 1.00 0.00 C ATOM 696 CD PRO A 50 -7.612 1.940 -9.098 1.00 0.00 C ATOM 0 HA PRO A 50 -8.789 3.998 -11.334 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.511 4.640 -8.730 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -10.158 3.212 -9.512 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -7.866 3.432 -7.571 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -9.150 2.241 -7.626 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -6.667 1.707 -8.607 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -8.103 0.991 -9.312 1.00 0.00 H new ATOM 704 N SER A 51 -6.214 5.098 -9.940 1.00 0.00 N ATOM 705 CA SER A 51 -5.366 6.269 -9.754 1.00 0.00 C ATOM 706 C SER A 51 -5.803 7.408 -10.670 1.00 0.00 C ATOM 707 O SER A 51 -6.225 7.181 -11.804 1.00 0.00 O ATOM 708 CB SER A 51 -3.903 5.914 -10.027 1.00 0.00 C ATOM 709 OG SER A 51 -3.467 4.863 -9.182 1.00 0.00 O ATOM 0 H SER A 51 -5.728 4.206 -9.849 1.00 0.00 H new ATOM 0 HA SER A 51 -5.466 6.598 -8.720 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.786 5.619 -11.070 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.277 6.793 -9.872 1.00 0.00 H new ATOM 0 HG SER A 51 -2.530 4.654 -9.377 1.00 0.00 H new ATOM 715 N SER A 52 -5.700 8.635 -10.169 1.00 0.00 N ATOM 716 CA SER A 52 -6.088 9.811 -10.940 1.00 0.00 C ATOM 717 C SER A 52 -5.275 11.030 -10.517 1.00 0.00 C ATOM 718 O SER A 52 -4.568 11.001 -9.510 1.00 0.00 O ATOM 719 CB SER A 52 -7.581 10.092 -10.762 1.00 0.00 C ATOM 720 OG SER A 52 -7.996 11.177 -11.574 1.00 0.00 O ATOM 0 H SER A 52 -5.351 8.841 -9.233 1.00 0.00 H new ATOM 0 HA SER A 52 -5.886 9.609 -11.992 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.155 9.202 -11.018 1.00 0.00 H new ATOM 0 HB3 SER A 52 -7.790 10.316 -9.716 1.00 0.00 H new ATOM 0 HG SER A 52 -8.954 11.336 -11.443 1.00 0.00 H new ATOM 726 N GLY A 53 -5.381 12.104 -11.294 1.00 0.00 N ATOM 727 CA GLY A 53 -4.651 13.319 -10.985 1.00 0.00 C ATOM 728 C GLY A 53 -4.418 14.182 -12.209 1.00 0.00 C ATOM 729 O GLY A 53 -3.349 14.781 -12.325 1.00 0.00 O ATOM 0 H GLY A 53 -5.960 12.154 -12.132 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.204 13.892 -10.240 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.691 13.059 -10.539 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 3.776 1.080 -0.032 1.00 0.00 ZN HETATM 735 ZN ZN A 401 11.623 2.519 -7.184 1.00 0.00 ZN