USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 286 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.097 (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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc=-0.00401 USER MOD Single : A 23 ASN : amide:sc= -1.17! C(o=-1.2!,f=-1.8!) USER MOD Single : A 24 ASN : amide:sc= -0.0251 K(o=-0.025,f=-1.4) USER MOD Single : A 28 GLN : amide:sc= -0.194 K(o=-0.19,f=-2.1!) USER MOD Single : A 30 GLN : amide:sc= -0.0139 X(o=-0.014,f=-0.27) USER MOD Single : A 31 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.427) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -57:sc= 0.0217 USER MOD Single : A 36 LYS NZ :NH3+ -159:sc= -0.0292 (180deg=-0.614) USER MOD Single : A 37 SER OG : rot -52:sc= 0.489 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -134:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.776 -23.281 1.255 1.00 0.00 N ATOM 2 CA GLY A 1 -1.818 -23.931 0.482 1.00 0.00 C ATOM 3 C GLY A 1 -2.920 -22.974 0.074 1.00 0.00 C ATOM 4 O GLY A 1 -2.840 -21.775 0.341 1.00 0.00 O ATOM 0 H1 GLY A 1 0.146 -23.445 0.802 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.963 -22.259 1.299 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.763 -23.672 2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.379 -24.377 -0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.246 -24.745 1.067 1.00 0.00 H new ATOM 8 N SER A 2 -3.951 -23.503 -0.578 1.00 0.00 N ATOM 9 CA SER A 2 -5.071 -22.686 -1.029 1.00 0.00 C ATOM 10 C SER A 2 -6.335 -23.014 -0.240 1.00 0.00 C ATOM 11 O SER A 2 -7.414 -23.169 -0.811 1.00 0.00 O ATOM 12 CB SER A 2 -5.318 -22.903 -2.523 1.00 0.00 C ATOM 13 OG SER A 2 -5.625 -24.259 -2.798 1.00 0.00 O ATOM 0 H SER A 2 -4.033 -24.494 -0.805 1.00 0.00 H new ATOM 0 HA SER A 2 -4.818 -21.640 -0.858 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.138 -22.267 -2.855 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.435 -22.605 -3.088 1.00 0.00 H new ATOM 0 HG SER A 2 -5.780 -24.371 -3.759 1.00 0.00 H new ATOM 19 N SER A 3 -6.192 -23.118 1.078 1.00 0.00 N ATOM 20 CA SER A 3 -7.321 -23.431 1.946 1.00 0.00 C ATOM 21 C SER A 3 -8.138 -22.178 2.248 1.00 0.00 C ATOM 22 O SER A 3 -8.519 -21.933 3.392 1.00 0.00 O ATOM 23 CB SER A 3 -6.828 -24.059 3.252 1.00 0.00 C ATOM 24 OG SER A 3 -6.376 -25.385 3.041 1.00 0.00 O ATOM 0 H SER A 3 -5.306 -22.990 1.567 1.00 0.00 H new ATOM 0 HA SER A 3 -7.961 -24.144 1.426 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.019 -23.457 3.666 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.634 -24.058 3.986 1.00 0.00 H new ATOM 0 HG SER A 3 -6.065 -25.763 3.890 1.00 0.00 H new ATOM 30 N GLY A 4 -8.403 -21.388 1.212 1.00 0.00 N ATOM 31 CA GLY A 4 -9.173 -20.170 1.386 1.00 0.00 C ATOM 32 C GLY A 4 -9.538 -19.522 0.065 1.00 0.00 C ATOM 33 O GLY A 4 -8.765 -18.736 -0.483 1.00 0.00 O ATOM 0 H GLY A 4 -8.098 -21.570 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.084 -20.396 1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.600 -19.464 1.988 1.00 0.00 H new ATOM 37 N SER A 5 -10.718 -19.853 -0.448 1.00 0.00 N ATOM 38 CA SER A 5 -11.182 -19.301 -1.716 1.00 0.00 C ATOM 39 C SER A 5 -11.802 -17.922 -1.514 1.00 0.00 C ATOM 40 O SER A 5 -12.995 -17.800 -1.235 1.00 0.00 O ATOM 41 CB SER A 5 -12.201 -20.241 -2.363 1.00 0.00 C ATOM 42 OG SER A 5 -11.638 -21.520 -2.598 1.00 0.00 O ATOM 0 H SER A 5 -11.370 -20.500 -0.006 1.00 0.00 H new ATOM 0 HA SER A 5 -10.321 -19.200 -2.377 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.073 -20.337 -1.716 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.548 -19.814 -3.304 1.00 0.00 H new ATOM 0 HG SER A 5 -12.310 -22.102 -3.010 1.00 0.00 H new ATOM 48 N SER A 6 -10.983 -16.885 -1.657 1.00 0.00 N ATOM 49 CA SER A 6 -11.449 -15.514 -1.487 1.00 0.00 C ATOM 50 C SER A 6 -11.186 -14.690 -2.744 1.00 0.00 C ATOM 51 O SER A 6 -12.115 -14.203 -3.386 1.00 0.00 O ATOM 52 CB SER A 6 -10.760 -14.864 -0.285 1.00 0.00 C ATOM 53 OG SER A 6 -11.519 -13.775 0.211 1.00 0.00 O ATOM 0 H SER A 6 -9.994 -16.968 -1.890 1.00 0.00 H new ATOM 0 HA SER A 6 -12.524 -15.542 -1.310 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.622 -15.604 0.503 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.768 -14.518 -0.574 1.00 0.00 H new ATOM 0 HG SER A 6 -11.058 -13.378 0.980 1.00 0.00 H new ATOM 59 N GLY A 7 -9.911 -14.541 -3.090 1.00 0.00 N ATOM 60 CA GLY A 7 -9.547 -13.776 -4.269 1.00 0.00 C ATOM 61 C GLY A 7 -8.370 -12.853 -4.021 1.00 0.00 C ATOM 62 O GLY A 7 -7.317 -13.291 -3.558 1.00 0.00 O ATOM 0 H GLY A 7 -9.124 -14.936 -2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.303 -14.461 -5.081 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.404 -13.187 -4.595 1.00 0.00 H new ATOM 66 N GLU A 8 -8.548 -11.573 -4.330 1.00 0.00 N ATOM 67 CA GLU A 8 -7.491 -10.587 -4.140 1.00 0.00 C ATOM 68 C GLU A 8 -8.019 -9.173 -4.362 1.00 0.00 C ATOM 69 O GLU A 8 -9.158 -8.983 -4.789 1.00 0.00 O ATOM 70 CB GLU A 8 -6.327 -10.865 -5.093 1.00 0.00 C ATOM 71 CG GLU A 8 -6.723 -10.842 -6.560 1.00 0.00 C ATOM 72 CD GLU A 8 -6.796 -9.436 -7.123 1.00 0.00 C ATOM 73 OE1 GLU A 8 -5.758 -8.935 -7.604 1.00 0.00 O ATOM 74 OE2 GLU A 8 -7.891 -8.837 -7.082 1.00 0.00 O ATOM 0 H GLU A 8 -9.414 -11.194 -4.713 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.136 -10.666 -3.112 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.546 -10.124 -4.925 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.899 -11.839 -4.856 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.003 -11.423 -7.136 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.692 -11.327 -6.679 1.00 0.00 H new ATOM 81 N LYS A 9 -7.183 -8.183 -4.070 1.00 0.00 N ATOM 82 CA LYS A 9 -7.563 -6.785 -4.238 1.00 0.00 C ATOM 83 C LYS A 9 -7.042 -6.235 -5.562 1.00 0.00 C ATOM 84 O LYS A 9 -5.951 -6.579 -6.018 1.00 0.00 O ATOM 85 CB LYS A 9 -7.024 -5.946 -3.077 1.00 0.00 C ATOM 86 CG LYS A 9 -7.813 -6.110 -1.790 1.00 0.00 C ATOM 87 CD LYS A 9 -7.378 -7.348 -1.024 1.00 0.00 C ATOM 88 CE LYS A 9 -7.961 -7.368 0.381 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.931 -8.734 0.974 1.00 0.00 N ATOM 0 H LYS A 9 -6.237 -8.323 -3.715 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.651 -6.728 -4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.985 -6.220 -2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.030 -4.895 -3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.678 -5.228 -1.164 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.876 -6.178 -2.020 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.695 -8.241 -1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.290 -7.379 -0.968 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.400 -6.683 1.017 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.989 -7.007 0.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.337 -8.706 1.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.488 -9.382 0.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.948 -9.069 1.024 1.00 0.00 H new ATOM 103 N PRO A 10 -7.837 -5.358 -6.193 1.00 0.00 N ATOM 104 CA PRO A 10 -7.475 -4.741 -7.472 1.00 0.00 C ATOM 105 C PRO A 10 -6.326 -3.747 -7.332 1.00 0.00 C ATOM 106 O PRO A 10 -5.816 -3.230 -8.326 1.00 0.00 O ATOM 107 CB PRO A 10 -8.758 -4.019 -7.893 1.00 0.00 C ATOM 108 CG PRO A 10 -9.478 -3.751 -6.617 1.00 0.00 C ATOM 109 CD PRO A 10 -9.150 -4.902 -5.707 1.00 0.00 C ATOM 0 HA PRO A 10 -7.127 -5.478 -8.196 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.535 -3.093 -8.424 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.357 -4.635 -8.564 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.159 -2.805 -6.180 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.553 -3.679 -6.783 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.106 -4.589 -4.664 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.899 -5.691 -5.772 1.00 0.00 H new ATOM 117 N TYR A 11 -5.925 -3.486 -6.094 1.00 0.00 N ATOM 118 CA TYR A 11 -4.837 -2.553 -5.824 1.00 0.00 C ATOM 119 C TYR A 11 -3.619 -3.282 -5.265 1.00 0.00 C ATOM 120 O TYR A 11 -3.733 -4.080 -4.335 1.00 0.00 O ATOM 121 CB TYR A 11 -5.295 -1.474 -4.841 1.00 0.00 C ATOM 122 CG TYR A 11 -6.518 -0.713 -5.302 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.429 0.236 -6.313 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.761 -0.943 -4.727 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.543 0.933 -6.738 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.881 -0.251 -5.146 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.767 0.686 -6.152 1.00 0.00 C ATOM 128 OH TYR A 11 -9.880 1.378 -6.571 1.00 0.00 O ATOM 0 H TYR A 11 -6.336 -3.907 -5.261 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.555 -2.082 -6.766 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.508 -1.939 -3.878 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.478 -0.770 -4.681 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.472 0.432 -6.774 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.854 -1.675 -3.939 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.456 1.668 -7.525 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.840 -0.443 -4.689 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.661 1.084 -6.057 1.00 0.00 H new ATOM 138 N SER A 12 -2.454 -3.001 -5.839 1.00 0.00 N ATOM 139 CA SER A 12 -1.214 -3.632 -5.402 1.00 0.00 C ATOM 140 C SER A 12 -0.062 -2.632 -5.416 1.00 0.00 C ATOM 141 O SER A 12 -0.072 -1.666 -6.179 1.00 0.00 O ATOM 142 CB SER A 12 -0.880 -4.825 -6.300 1.00 0.00 C ATOM 143 OG SER A 12 -0.496 -4.397 -7.595 1.00 0.00 O ATOM 0 H SER A 12 -2.343 -2.340 -6.608 1.00 0.00 H new ATOM 0 HA SER A 12 -1.354 -3.984 -4.380 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.074 -5.407 -5.852 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.746 -5.483 -6.373 1.00 0.00 H new ATOM 0 HG SER A 12 -0.286 -5.178 -8.149 1.00 0.00 H new ATOM 149 N CYS A 13 0.930 -2.871 -4.565 1.00 0.00 N ATOM 150 CA CYS A 13 2.091 -1.993 -4.477 1.00 0.00 C ATOM 151 C CYS A 13 3.315 -2.644 -5.114 1.00 0.00 C ATOM 152 O CYS A 13 3.665 -3.779 -4.793 1.00 0.00 O ATOM 153 CB CYS A 13 2.386 -1.648 -3.015 1.00 0.00 C ATOM 154 SG CYS A 13 3.847 -0.586 -2.782 1.00 0.00 S ATOM 0 H CYS A 13 0.953 -3.666 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 13 1.864 -1.076 -5.021 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.516 -1.149 -2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.530 -2.573 -2.456 1.00 0.00 H new ATOM 159 N ALA A 14 3.962 -1.916 -6.018 1.00 0.00 N ATOM 160 CA ALA A 14 5.148 -2.421 -6.699 1.00 0.00 C ATOM 161 C ALA A 14 6.406 -2.152 -5.881 1.00 0.00 C ATOM 162 O ALA A 14 7.483 -1.933 -6.436 1.00 0.00 O ATOM 163 CB ALA A 14 5.270 -1.794 -8.080 1.00 0.00 C ATOM 0 H ALA A 14 3.685 -0.975 -6.296 1.00 0.00 H new ATOM 0 HA ALA A 14 5.042 -3.500 -6.810 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.160 -2.180 -8.577 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.388 -2.041 -8.671 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.350 -0.711 -7.982 1.00 0.00 H new ATOM 169 N GLU A 15 6.263 -2.171 -4.560 1.00 0.00 N ATOM 170 CA GLU A 15 7.389 -1.928 -3.666 1.00 0.00 C ATOM 171 C GLU A 15 7.439 -2.974 -2.556 1.00 0.00 C ATOM 172 O GLU A 15 8.443 -3.666 -2.384 1.00 0.00 O ATOM 173 CB GLU A 15 7.293 -0.527 -3.058 1.00 0.00 C ATOM 174 CG GLU A 15 7.172 0.579 -4.093 1.00 0.00 C ATOM 175 CD GLU A 15 8.472 0.834 -4.830 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.541 0.758 -4.189 1.00 0.00 O ATOM 177 OE2 GLU A 15 8.421 1.109 -6.047 1.00 0.00 O ATOM 0 H GLU A 15 5.379 -2.352 -4.085 1.00 0.00 H new ATOM 0 HA GLU A 15 8.306 -2.001 -4.251 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.430 -0.487 -2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.176 -0.345 -2.445 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.397 0.315 -4.812 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.851 1.498 -3.602 1.00 0.00 H new ATOM 184 N CYS A 16 6.349 -3.083 -1.805 1.00 0.00 N ATOM 185 CA CYS A 16 6.266 -4.043 -0.711 1.00 0.00 C ATOM 186 C CYS A 16 5.306 -5.178 -1.054 1.00 0.00 C ATOM 187 O CYS A 16 5.158 -6.133 -0.292 1.00 0.00 O ATOM 188 CB CYS A 16 5.812 -3.346 0.573 1.00 0.00 C ATOM 189 SG CYS A 16 4.097 -2.733 0.519 1.00 0.00 S ATOM 0 H CYS A 16 5.510 -2.518 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 16 7.259 -4.466 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.912 -4.042 1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.480 -2.509 0.775 1.00 0.00 H new ATOM 194 N LYS A 17 4.655 -5.067 -2.207 1.00 0.00 N ATOM 195 CA LYS A 17 3.710 -6.083 -2.654 1.00 0.00 C ATOM 196 C LYS A 17 2.545 -6.210 -1.677 1.00 0.00 C ATOM 197 O LYS A 17 2.108 -7.316 -1.361 1.00 0.00 O ATOM 198 CB LYS A 17 4.414 -7.434 -2.803 1.00 0.00 C ATOM 199 CG LYS A 17 5.175 -7.582 -4.110 1.00 0.00 C ATOM 200 CD LYS A 17 6.494 -6.828 -4.076 1.00 0.00 C ATOM 201 CE LYS A 17 7.554 -7.594 -3.300 1.00 0.00 C ATOM 202 NZ LYS A 17 8.252 -8.594 -4.154 1.00 0.00 N ATOM 0 H LYS A 17 4.765 -4.282 -2.849 1.00 0.00 H new ATOM 0 HA LYS A 17 3.317 -5.776 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.107 -7.567 -1.972 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.673 -8.230 -2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.363 -8.638 -4.305 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.563 -7.210 -4.932 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.841 -6.655 -5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.343 -5.850 -3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.282 -6.893 -2.892 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.090 -8.100 -2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.967 -9.095 -3.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.561 -9.278 -4.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.717 -8.109 -4.948 1.00 0.00 H new ATOM 216 N GLU A 18 2.048 -5.072 -1.205 1.00 0.00 N ATOM 217 CA GLU A 18 0.933 -5.057 -0.265 1.00 0.00 C ATOM 218 C GLU A 18 -0.391 -4.855 -0.995 1.00 0.00 C ATOM 219 O GLU A 18 -0.447 -4.200 -2.036 1.00 0.00 O ATOM 220 CB GLU A 18 1.129 -3.953 0.776 1.00 0.00 C ATOM 221 CG GLU A 18 -0.039 -3.808 1.736 1.00 0.00 C ATOM 222 CD GLU A 18 -0.015 -4.843 2.845 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.025 -4.956 3.527 1.00 0.00 O ATOM 224 OE2 GLU A 18 -1.035 -5.539 3.029 1.00 0.00 O ATOM 0 H GLU A 18 2.399 -4.148 -1.458 1.00 0.00 H new ATOM 0 HA GLU A 18 0.905 -6.022 0.241 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.034 -4.160 1.347 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.286 -3.005 0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.022 -2.810 2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.973 -3.897 1.182 1.00 0.00 H new ATOM 231 N THR A 19 -1.458 -5.422 -0.440 1.00 0.00 N ATOM 232 CA THR A 19 -2.783 -5.306 -1.038 1.00 0.00 C ATOM 233 C THR A 19 -3.648 -4.315 -0.268 1.00 0.00 C ATOM 234 O THR A 19 -3.642 -4.296 0.963 1.00 0.00 O ATOM 235 CB THR A 19 -3.499 -6.669 -1.084 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.606 -7.211 0.237 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.750 -7.644 -1.979 1.00 0.00 C ATOM 0 H THR A 19 -1.431 -5.966 0.422 1.00 0.00 H new ATOM 0 HA THR A 19 -2.641 -4.945 -2.056 1.00 0.00 H new ATOM 0 HB THR A 19 -4.497 -6.517 -1.495 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.064 -8.077 0.199 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.275 -8.599 -1.996 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.696 -7.242 -2.991 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.741 -7.791 -1.593 1.00 0.00 H new ATOM 245 N PHE A 20 -4.393 -3.494 -1.001 1.00 0.00 N ATOM 246 CA PHE A 20 -5.264 -2.499 -0.386 1.00 0.00 C ATOM 247 C PHE A 20 -6.687 -2.614 -0.926 1.00 0.00 C ATOM 248 O PHE A 20 -6.909 -3.153 -2.011 1.00 0.00 O ATOM 249 CB PHE A 20 -4.723 -1.090 -0.638 1.00 0.00 C ATOM 250 CG PHE A 20 -3.331 -0.880 -0.116 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.231 -1.281 -0.858 1.00 0.00 C ATOM 252 CD2 PHE A 20 -3.121 -0.282 1.116 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.949 -1.090 -0.380 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.841 -0.088 1.599 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.753 -0.491 0.850 1.00 0.00 C ATOM 0 H PHE A 20 -4.411 -3.498 -2.021 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.285 -2.685 0.688 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.734 -0.892 -1.710 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.390 -0.365 -0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.378 -1.748 -1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.968 0.036 1.706 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.100 -1.409 -0.967 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.692 0.378 2.562 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.248 -0.338 1.224 1.00 0.00 H new ATOM 265 N SER A 21 -7.647 -2.105 -0.161 1.00 0.00 N ATOM 266 CA SER A 21 -9.049 -2.154 -0.560 1.00 0.00 C ATOM 267 C SER A 21 -9.407 -0.957 -1.436 1.00 0.00 C ATOM 268 O SER A 21 -10.152 -1.085 -2.407 1.00 0.00 O ATOM 269 CB SER A 21 -9.951 -2.185 0.675 1.00 0.00 C ATOM 270 OG SER A 21 -9.850 -0.978 1.411 1.00 0.00 O ATOM 0 H SER A 21 -7.480 -1.654 0.738 1.00 0.00 H new ATOM 0 HA SER A 21 -9.205 -3.065 -1.138 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.985 -2.343 0.370 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.674 -3.026 1.310 1.00 0.00 H new ATOM 0 HG SER A 21 -10.437 -1.022 2.194 1.00 0.00 H new ATOM 276 N ASP A 22 -8.870 0.206 -1.084 1.00 0.00 N ATOM 277 CA ASP A 22 -9.131 1.427 -1.838 1.00 0.00 C ATOM 278 C ASP A 22 -7.855 1.945 -2.492 1.00 0.00 C ATOM 279 O ASP A 22 -6.749 1.616 -2.065 1.00 0.00 O ATOM 280 CB ASP A 22 -9.721 2.501 -0.922 1.00 0.00 C ATOM 281 CG ASP A 22 -8.705 3.045 0.062 1.00 0.00 C ATOM 282 OD1 ASP A 22 -8.223 2.265 0.909 1.00 0.00 O ATOM 283 OD2 ASP A 22 -8.391 4.252 -0.014 1.00 0.00 O ATOM 0 H ASP A 22 -8.252 0.329 -0.282 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.851 1.193 -2.622 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.109 3.319 -1.529 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.565 2.083 -0.374 1.00 0.00 H new ATOM 288 N ASN A 23 -8.016 2.757 -3.532 1.00 0.00 N ATOM 289 CA ASN A 23 -6.876 3.319 -4.247 1.00 0.00 C ATOM 290 C ASN A 23 -6.167 4.371 -3.399 1.00 0.00 C ATOM 291 O ASN A 23 -4.944 4.353 -3.264 1.00 0.00 O ATOM 292 CB ASN A 23 -7.332 3.938 -5.571 1.00 0.00 C ATOM 293 CG ASN A 23 -7.801 5.371 -5.408 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.910 5.623 -4.938 1.00 0.00 O ATOM 295 ND2 ASN A 23 -6.955 6.318 -5.797 1.00 0.00 N ATOM 0 H ASN A 23 -8.925 3.040 -3.898 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.174 2.511 -4.454 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.510 3.907 -6.286 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.141 3.339 -5.989 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.215 7.301 -5.711 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.045 6.063 -6.181 1.00 0.00 H new ATOM 302 N ASN A 24 -6.944 5.286 -2.829 1.00 0.00 N ATOM 303 CA ASN A 24 -6.391 6.346 -1.994 1.00 0.00 C ATOM 304 C ASN A 24 -5.298 5.803 -1.079 1.00 0.00 C ATOM 305 O ASN A 24 -4.160 6.273 -1.107 1.00 0.00 O ATOM 306 CB ASN A 24 -7.496 6.994 -1.158 1.00 0.00 C ATOM 307 CG ASN A 24 -7.172 8.427 -0.782 1.00 0.00 C ATOM 308 OD1 ASN A 24 -6.058 8.902 -1.003 1.00 0.00 O ATOM 309 ND2 ASN A 24 -8.147 9.124 -0.211 1.00 0.00 N ATOM 0 H ASN A 24 -7.959 5.315 -2.930 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.952 7.098 -2.649 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.432 6.971 -1.717 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.652 6.410 -0.251 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.988 10.093 0.063 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.055 8.690 -0.047 1.00 0.00 H new ATOM 316 N ARG A 25 -5.650 4.810 -0.270 1.00 0.00 N ATOM 317 CA ARG A 25 -4.700 4.202 0.654 1.00 0.00 C ATOM 318 C ARG A 25 -3.419 3.799 -0.071 1.00 0.00 C ATOM 319 O ARG A 25 -2.315 4.099 0.385 1.00 0.00 O ATOM 320 CB ARG A 25 -5.323 2.979 1.330 1.00 0.00 C ATOM 321 CG ARG A 25 -6.067 3.306 2.614 1.00 0.00 C ATOM 322 CD ARG A 25 -6.159 2.094 3.528 1.00 0.00 C ATOM 323 NE ARG A 25 -4.869 1.757 4.123 1.00 0.00 N ATOM 324 CZ ARG A 25 -4.398 2.325 5.228 1.00 0.00 C ATOM 325 NH1 ARG A 25 -5.109 3.252 5.855 1.00 0.00 N ATOM 326 NH2 ARG A 25 -3.215 1.965 5.708 1.00 0.00 N ATOM 0 H ARG A 25 -6.587 4.409 -0.235 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.449 4.940 1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.011 2.500 0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.537 2.256 1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.558 4.118 3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.070 3.660 2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.882 2.291 4.319 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.531 1.240 2.961 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.298 1.046 3.665 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.020 3.530 5.489 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.745 3.687 6.703 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.666 1.251 5.229 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.854 2.402 6.556 1.00 0.00 H new ATOM 340 N LEU A 26 -3.575 3.118 -1.200 1.00 0.00 N ATOM 341 CA LEU A 26 -2.431 2.673 -1.989 1.00 0.00 C ATOM 342 C LEU A 26 -1.537 3.850 -2.364 1.00 0.00 C ATOM 343 O LEU A 26 -0.329 3.828 -2.124 1.00 0.00 O ATOM 344 CB LEU A 26 -2.906 1.956 -3.254 1.00 0.00 C ATOM 345 CG LEU A 26 -1.811 1.493 -4.215 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.088 0.277 -3.656 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.398 1.184 -5.584 1.00 0.00 C ATOM 0 H LEU A 26 -4.482 2.862 -1.590 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.851 1.979 -1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.492 1.086 -2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.578 2.623 -3.795 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.087 2.301 -4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.312 -0.038 -4.354 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.633 0.532 -2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.800 -0.536 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.604 0.856 -6.255 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.143 0.394 -5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.868 2.080 -5.989 1.00 0.00 H new ATOM 359 N VAL A 27 -2.138 4.879 -2.953 1.00 0.00 N ATOM 360 CA VAL A 27 -1.397 6.068 -3.358 1.00 0.00 C ATOM 361 C VAL A 27 -0.617 6.655 -2.188 1.00 0.00 C ATOM 362 O VAL A 27 0.610 6.741 -2.227 1.00 0.00 O ATOM 363 CB VAL A 27 -2.336 7.147 -3.929 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.553 8.400 -4.290 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.089 6.613 -5.138 1.00 0.00 C ATOM 0 H VAL A 27 -3.136 4.913 -3.160 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.699 5.756 -4.135 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.065 7.411 -3.163 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.233 9.151 -4.692 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.064 8.793 -3.399 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.800 8.155 -5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.748 7.389 -5.528 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.377 6.319 -5.909 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.683 5.747 -4.844 1.00 0.00 H new ATOM 375 N GLN A 28 -1.338 7.058 -1.146 1.00 0.00 N ATOM 376 CA GLN A 28 -0.714 7.638 0.037 1.00 0.00 C ATOM 377 C GLN A 28 0.375 6.721 0.583 1.00 0.00 C ATOM 378 O GLN A 28 1.422 7.184 1.038 1.00 0.00 O ATOM 379 CB GLN A 28 -1.764 7.902 1.117 1.00 0.00 C ATOM 380 CG GLN A 28 -2.537 9.195 0.911 1.00 0.00 C ATOM 381 CD GLN A 28 -1.767 10.415 1.376 1.00 0.00 C ATOM 382 OE1 GLN A 28 -0.942 10.960 0.642 1.00 0.00 O ATOM 383 NE2 GLN A 28 -2.032 10.852 2.602 1.00 0.00 N ATOM 0 H GLN A 28 -2.355 6.993 -1.098 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.256 8.584 -0.252 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.466 7.069 1.141 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.273 7.933 2.090 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.780 9.304 -0.146 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.482 9.139 1.451 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.723 10.370 3.177 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.544 11.669 2.969 1.00 0.00 H new ATOM 392 N HIS A 29 0.122 5.416 0.534 1.00 0.00 N ATOM 393 CA HIS A 29 1.081 4.433 1.024 1.00 0.00 C ATOM 394 C HIS A 29 2.355 4.451 0.184 1.00 0.00 C ATOM 395 O HIS A 29 3.462 4.490 0.720 1.00 0.00 O ATOM 396 CB HIS A 29 0.464 3.034 1.006 1.00 0.00 C ATOM 397 CG HIS A 29 1.476 1.932 1.061 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.807 1.271 2.226 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.231 1.373 0.086 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.723 0.356 1.965 1.00 0.00 C ATOM 401 NE2 HIS A 29 2.997 0.397 0.673 1.00 0.00 N ATOM 0 H HIS A 29 -0.739 5.016 0.160 1.00 0.00 H new ATOM 0 HA HIS A 29 1.340 4.695 2.050 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.215 2.935 1.853 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.135 2.922 0.102 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.407 1.460 3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.231 1.645 -0.959 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.172 -0.312 2.685 1.00 0.00 H new ATOM 409 N GLN A 30 2.189 4.421 -1.134 1.00 0.00 N ATOM 410 CA GLN A 30 3.325 4.432 -2.047 1.00 0.00 C ATOM 411 C GLN A 30 4.337 5.499 -1.644 1.00 0.00 C ATOM 412 O GLN A 30 5.545 5.317 -1.804 1.00 0.00 O ATOM 413 CB GLN A 30 2.852 4.677 -3.481 1.00 0.00 C ATOM 414 CG GLN A 30 2.077 3.512 -4.074 1.00 0.00 C ATOM 415 CD GLN A 30 2.236 3.409 -5.578 1.00 0.00 C ATOM 416 OE1 GLN A 30 3.352 3.428 -6.098 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.118 3.300 -6.286 1.00 0.00 N ATOM 0 H GLN A 30 1.279 4.389 -1.593 1.00 0.00 H new ATOM 0 HA GLN A 30 3.811 3.458 -1.994 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.224 5.568 -3.500 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.718 4.884 -4.110 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.415 2.584 -3.613 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.020 3.623 -3.831 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.214 3.288 -5.813 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.163 3.228 -7.302 1.00 0.00 H new ATOM 426 N LYS A 31 3.838 6.613 -1.119 1.00 0.00 N ATOM 427 CA LYS A 31 4.698 7.710 -0.691 1.00 0.00 C ATOM 428 C LYS A 31 5.684 7.244 0.375 1.00 0.00 C ATOM 429 O LYS A 31 6.845 7.654 0.381 1.00 0.00 O ATOM 430 CB LYS A 31 3.853 8.865 -0.149 1.00 0.00 C ATOM 431 CG LYS A 31 2.773 9.332 -1.110 1.00 0.00 C ATOM 432 CD LYS A 31 1.774 10.248 -0.423 1.00 0.00 C ATOM 433 CE LYS A 31 2.221 11.701 -0.477 1.00 0.00 C ATOM 434 NZ LYS A 31 3.089 12.057 0.680 1.00 0.00 N ATOM 0 H LYS A 31 2.841 6.780 -0.980 1.00 0.00 H new ATOM 0 HA LYS A 31 5.263 8.056 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.386 8.555 0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.508 9.705 0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.232 9.856 -1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.252 8.467 -1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.799 10.148 -0.900 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.653 9.942 0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.762 11.880 -1.406 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.346 12.350 -0.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.727 12.920 1.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.087 11.277 1.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.060 12.223 0.347 1.00 0.00 H new ATOM 448 N MET A 32 5.215 6.385 1.273 1.00 0.00 N ATOM 449 CA MET A 32 6.058 5.861 2.342 1.00 0.00 C ATOM 450 C MET A 32 7.301 5.186 1.773 1.00 0.00 C ATOM 451 O MET A 32 8.255 4.903 2.499 1.00 0.00 O ATOM 452 CB MET A 32 5.272 4.869 3.201 1.00 0.00 C ATOM 453 CG MET A 32 4.267 5.531 4.129 1.00 0.00 C ATOM 454 SD MET A 32 3.479 4.359 5.250 1.00 0.00 S ATOM 455 CE MET A 32 2.156 5.365 5.917 1.00 0.00 C ATOM 0 H MET A 32 4.256 6.037 1.282 1.00 0.00 H new ATOM 0 HA MET A 32 6.374 6.698 2.965 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.747 4.172 2.548 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.972 4.282 3.796 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.770 6.303 4.712 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.502 6.029 3.534 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.576 4.778 6.629 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.579 6.234 6.422 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.507 5.696 5.107 1.00 0.00 H new ATOM 465 N HIS A 33 7.285 4.929 0.469 1.00 0.00 N ATOM 466 CA HIS A 33 8.412 4.286 -0.198 1.00 0.00 C ATOM 467 C HIS A 33 9.299 5.320 -0.884 1.00 0.00 C ATOM 468 O HIS A 33 10.519 5.166 -0.945 1.00 0.00 O ATOM 469 CB HIS A 33 7.912 3.266 -1.222 1.00 0.00 C ATOM 470 CG HIS A 33 7.259 2.068 -0.604 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.850 1.317 0.390 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.057 1.493 -0.843 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.041 0.331 0.734 1.00 0.00 C ATOM 474 NE2 HIS A 33 5.946 0.416 0.001 1.00 0.00 N ATOM 0 H HIS A 33 6.504 5.156 -0.147 1.00 0.00 H new ATOM 0 HA HIS A 33 9.004 3.770 0.558 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.202 3.753 -1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.751 2.937 -1.834 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.769 1.495 0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.322 1.821 -1.564 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.241 -0.417 1.487 1.00 0.00 H new ATOM 482 N THR A 34 8.678 6.376 -1.402 1.00 0.00 N ATOM 483 CA THR A 34 9.410 7.434 -2.086 1.00 0.00 C ATOM 484 C THR A 34 9.896 8.491 -1.101 1.00 0.00 C ATOM 485 O THR A 34 10.103 9.648 -1.468 1.00 0.00 O ATOM 486 CB THR A 34 8.542 8.113 -3.162 1.00 0.00 C ATOM 487 OG1 THR A 34 9.376 8.685 -4.175 1.00 0.00 O ATOM 488 CG2 THR A 34 7.666 9.195 -2.549 1.00 0.00 C ATOM 0 H THR A 34 7.669 6.521 -1.360 1.00 0.00 H new ATOM 0 HA THR A 34 10.269 6.965 -2.565 1.00 0.00 H new ATOM 0 HB THR A 34 7.897 7.355 -3.607 1.00 0.00 H new ATOM 0 HG1 THR A 34 10.006 9.313 -3.764 1.00 0.00 H new ATOM 0 HG21 THR A 34 7.063 9.660 -3.329 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.011 8.751 -1.799 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.296 9.950 -2.079 1.00 0.00 H new ATOM 496 N VAL A 35 10.077 8.087 0.153 1.00 0.00 N ATOM 497 CA VAL A 35 10.541 9.000 1.191 1.00 0.00 C ATOM 498 C VAL A 35 12.059 8.959 1.320 1.00 0.00 C ATOM 499 O VAL A 35 12.701 7.985 0.926 1.00 0.00 O ATOM 500 CB VAL A 35 9.911 8.663 2.556 1.00 0.00 C ATOM 501 CG1 VAL A 35 8.406 8.486 2.421 1.00 0.00 C ATOM 502 CG2 VAL A 35 10.553 7.416 3.145 1.00 0.00 C ATOM 0 H VAL A 35 9.909 7.134 0.474 1.00 0.00 H new ATOM 0 HA VAL A 35 10.232 10.002 0.894 1.00 0.00 H new ATOM 0 HB VAL A 35 10.094 9.494 3.237 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.979 8.248 3.395 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.963 9.409 2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.196 7.674 1.725 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.096 7.192 4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.402 6.575 2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.621 7.586 3.280 1.00 0.00 H new ATOM 512 N LYS A 36 12.629 10.023 1.875 1.00 0.00 N ATOM 513 CA LYS A 36 14.073 10.110 2.059 1.00 0.00 C ATOM 514 C LYS A 36 14.421 10.352 3.525 1.00 0.00 C ATOM 515 O LYS A 36 15.258 11.197 3.842 1.00 0.00 O ATOM 516 CB LYS A 36 14.651 11.232 1.194 1.00 0.00 C ATOM 517 CG LYS A 36 16.162 11.173 1.052 1.00 0.00 C ATOM 518 CD LYS A 36 16.578 10.338 -0.147 1.00 0.00 C ATOM 519 CE LYS A 36 16.701 11.188 -1.402 1.00 0.00 C ATOM 520 NZ LYS A 36 15.421 11.246 -2.161 1.00 0.00 N ATOM 0 H LYS A 36 12.112 10.838 2.206 1.00 0.00 H new ATOM 0 HA LYS A 36 14.512 9.161 1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 36 14.199 11.185 0.203 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.372 12.193 1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 36 16.558 12.183 0.948 1.00 0.00 H new ATOM 0 HG3 LYS A 36 16.597 10.752 1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 36 17.532 9.852 0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 36 15.847 9.547 -0.312 1.00 0.00 H new ATOM 0 HE2 LYS A 36 17.007 12.198 -1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 36 17.484 10.780 -2.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.614 11.512 -3.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.961 10.314 -2.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.793 11.953 -1.728 1.00 0.00 H new ATOM 534 N SER A 37 13.774 9.604 4.413 1.00 0.00 N ATOM 535 CA SER A 37 14.014 9.740 5.845 1.00 0.00 C ATOM 536 C SER A 37 14.901 8.608 6.357 1.00 0.00 C ATOM 537 O SER A 37 14.699 8.096 7.457 1.00 0.00 O ATOM 538 CB SER A 37 12.688 9.749 6.608 1.00 0.00 C ATOM 539 OG SER A 37 12.886 10.080 7.971 1.00 0.00 O ATOM 0 H SER A 37 13.080 8.898 4.166 1.00 0.00 H new ATOM 0 HA SER A 37 14.528 10.686 6.014 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.007 10.467 6.151 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.215 8.770 6.533 1.00 0.00 H new ATOM 0 HG SER A 37 13.576 9.498 8.352 1.00 0.00 H new ATOM 545 N GLY A 38 15.884 8.223 5.549 1.00 0.00 N ATOM 546 CA GLY A 38 16.786 7.155 5.936 1.00 0.00 C ATOM 547 C GLY A 38 17.402 6.454 4.741 1.00 0.00 C ATOM 548 O GLY A 38 18.415 6.891 4.192 1.00 0.00 O ATOM 0 H GLY A 38 16.071 8.632 4.634 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.579 7.563 6.563 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.244 6.427 6.541 1.00 0.00 H new ATOM 552 N PRO A 39 16.785 5.340 4.320 1.00 0.00 N ATOM 553 CA PRO A 39 17.263 4.554 3.179 1.00 0.00 C ATOM 554 C PRO A 39 17.067 5.280 1.852 1.00 0.00 C ATOM 555 O PRO A 39 16.345 6.274 1.779 1.00 0.00 O ATOM 556 CB PRO A 39 16.397 3.292 3.231 1.00 0.00 C ATOM 557 CG PRO A 39 15.154 3.714 3.933 1.00 0.00 C ATOM 558 CD PRO A 39 15.574 4.762 4.927 1.00 0.00 C ATOM 0 HA PRO A 39 18.333 4.357 3.239 1.00 0.00 H new ATOM 0 HB2 PRO A 39 16.179 2.920 2.230 1.00 0.00 H new ATOM 0 HB3 PRO A 39 16.901 2.488 3.767 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.425 4.114 3.229 1.00 0.00 H new ATOM 0 HG3 PRO A 39 14.682 2.868 4.434 1.00 0.00 H new ATOM 0 HD2 PRO A 39 14.798 5.514 5.071 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.782 4.328 5.905 1.00 0.00 H new ATOM 566 N SER A 40 17.714 4.776 0.806 1.00 0.00 N ATOM 567 CA SER A 40 17.614 5.379 -0.518 1.00 0.00 C ATOM 568 C SER A 40 16.463 4.764 -1.309 1.00 0.00 C ATOM 569 O SER A 40 16.118 3.598 -1.118 1.00 0.00 O ATOM 570 CB SER A 40 18.926 5.202 -1.283 1.00 0.00 C ATOM 571 OG SER A 40 19.093 3.860 -1.706 1.00 0.00 O ATOM 0 H SER A 40 18.313 3.952 0.850 1.00 0.00 H new ATOM 0 HA SER A 40 17.417 6.444 -0.392 1.00 0.00 H new ATOM 0 HB2 SER A 40 18.938 5.864 -2.149 1.00 0.00 H new ATOM 0 HB3 SER A 40 19.763 5.493 -0.648 1.00 0.00 H new ATOM 0 HG SER A 40 19.938 3.774 -2.194 1.00 0.00 H new ATOM 577 N SER A 41 15.874 5.557 -2.198 1.00 0.00 N ATOM 578 CA SER A 41 14.760 5.093 -3.017 1.00 0.00 C ATOM 579 C SER A 41 14.931 5.533 -4.467 1.00 0.00 C ATOM 580 O SER A 41 14.904 6.725 -4.773 1.00 0.00 O ATOM 581 CB SER A 41 13.437 5.625 -2.463 1.00 0.00 C ATOM 582 OG SER A 41 13.059 4.930 -1.287 1.00 0.00 O ATOM 0 H SER A 41 16.150 6.524 -2.370 1.00 0.00 H new ATOM 0 HA SER A 41 14.747 4.004 -2.986 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.532 6.689 -2.246 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.656 5.522 -3.217 1.00 0.00 H new ATOM 0 HG SER A 41 12.112 4.685 -1.342 1.00 0.00 H new ATOM 588 N GLY A 42 15.108 4.562 -5.357 1.00 0.00 N ATOM 589 CA GLY A 42 15.282 4.868 -6.765 1.00 0.00 C ATOM 590 C GLY A 42 16.063 6.147 -6.988 1.00 0.00 C ATOM 591 O GLY A 42 15.456 7.215 -7.057 1.00 0.00 O ATOM 0 H GLY A 42 15.134 3.568 -5.128 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.798 4.041 -7.252 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.304 4.956 -7.238 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.236 -0.603 -0.510 1.00 0.00 ZN