USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) 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 37:sc= 0.608 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.14 K(o=-1.1,f=-5.8!) USER MOD Single : A 25 ASN : amide:sc= -0.621 K(o=-0.62,f=-2.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00591 USER MOD Single : A 27 HIS : no HD1:sc= -1.6 X(o=-1.6,f=-1.9) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.493 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.595 -26.292 3.456 1.00 0.00 N ATOM 2 CA GLY A 1 9.478 -26.627 4.320 1.00 0.00 C ATOM 3 C GLY A 1 8.993 -25.439 5.127 1.00 0.00 C ATOM 4 O GLY A 1 9.772 -24.801 5.835 1.00 0.00 O ATOM 0 H1 GLY A 1 10.889 -27.137 2.926 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.307 -25.548 2.789 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.390 -25.951 4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.657 -27.011 3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.775 -27.427 4.999 1.00 0.00 H new ATOM 8 N SER A 2 7.702 -25.140 5.020 1.00 0.00 N ATOM 9 CA SER A 2 7.115 -24.017 5.742 1.00 0.00 C ATOM 10 C SER A 2 6.340 -24.502 6.964 1.00 0.00 C ATOM 11 O SER A 2 6.573 -24.044 8.082 1.00 0.00 O ATOM 12 CB SER A 2 6.191 -23.218 4.821 1.00 0.00 C ATOM 13 OG SER A 2 6.885 -22.764 3.672 1.00 0.00 O ATOM 0 H SER A 2 7.043 -25.660 4.440 1.00 0.00 H new ATOM 0 HA SER A 2 7.925 -23.371 6.080 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.348 -23.839 4.519 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.781 -22.366 5.363 1.00 0.00 H new ATOM 0 HG SER A 2 6.272 -22.258 3.099 1.00 0.00 H new ATOM 19 N SER A 3 5.417 -25.432 6.740 1.00 0.00 N ATOM 20 CA SER A 3 4.604 -25.977 7.820 1.00 0.00 C ATOM 21 C SER A 3 3.927 -24.859 8.608 1.00 0.00 C ATOM 22 O SER A 3 3.871 -24.897 9.837 1.00 0.00 O ATOM 23 CB SER A 3 5.465 -26.827 8.756 1.00 0.00 C ATOM 24 OG SER A 3 5.593 -28.152 8.268 1.00 0.00 O ATOM 0 H SER A 3 5.214 -25.823 5.820 1.00 0.00 H new ATOM 0 HA SER A 3 3.831 -26.606 7.378 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.452 -26.376 8.857 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.019 -26.844 9.751 1.00 0.00 H new ATOM 0 HG SER A 3 6.149 -28.675 8.883 1.00 0.00 H new ATOM 30 N GLY A 4 3.415 -23.864 7.891 1.00 0.00 N ATOM 31 CA GLY A 4 2.749 -22.749 8.539 1.00 0.00 C ATOM 32 C GLY A 4 1.884 -21.955 7.581 1.00 0.00 C ATOM 33 O GLY A 4 2.377 -21.410 6.593 1.00 0.00 O ATOM 0 H GLY A 4 3.449 -23.810 6.873 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.132 -23.123 9.356 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.497 -22.090 8.980 1.00 0.00 H new ATOM 37 N SER A 5 0.588 -21.890 7.871 1.00 0.00 N ATOM 38 CA SER A 5 -0.349 -21.161 7.025 1.00 0.00 C ATOM 39 C SER A 5 -0.521 -19.726 7.515 1.00 0.00 C ATOM 40 O SER A 5 -1.172 -19.479 8.530 1.00 0.00 O ATOM 41 CB SER A 5 -1.705 -21.869 7.002 1.00 0.00 C ATOM 42 OG SER A 5 -2.223 -22.023 8.312 1.00 0.00 O ATOM 0 H SER A 5 0.163 -22.334 8.686 1.00 0.00 H new ATOM 0 HA SER A 5 0.057 -21.135 6.014 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.407 -21.297 6.395 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.600 -22.847 6.532 1.00 0.00 H new ATOM 0 HG SER A 5 -2.000 -21.233 8.847 1.00 0.00 H new ATOM 48 N SER A 6 0.068 -18.784 6.785 1.00 0.00 N ATOM 49 CA SER A 6 -0.016 -17.374 7.146 1.00 0.00 C ATOM 50 C SER A 6 -0.644 -16.561 6.018 1.00 0.00 C ATOM 51 O SER A 6 -1.498 -15.707 6.254 1.00 0.00 O ATOM 52 CB SER A 6 1.375 -16.825 7.471 1.00 0.00 C ATOM 53 OG SER A 6 1.288 -15.634 8.233 1.00 0.00 O ATOM 0 H SER A 6 0.608 -18.972 5.940 1.00 0.00 H new ATOM 0 HA SER A 6 -0.649 -17.288 8.029 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.945 -17.573 8.023 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.918 -16.630 6.546 1.00 0.00 H new ATOM 0 HG SER A 6 2.190 -15.304 8.429 1.00 0.00 H new ATOM 59 N GLY A 7 -0.214 -16.833 4.790 1.00 0.00 N ATOM 60 CA GLY A 7 -0.744 -16.119 3.643 1.00 0.00 C ATOM 61 C GLY A 7 -2.247 -15.935 3.718 1.00 0.00 C ATOM 62 O GLY A 7 -3.003 -16.906 3.673 1.00 0.00 O ATOM 0 H GLY A 7 0.492 -17.535 4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.265 -15.143 3.574 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.493 -16.663 2.732 1.00 0.00 H new ATOM 66 N THR A 8 -2.683 -14.684 3.836 1.00 0.00 N ATOM 67 CA THR A 8 -4.105 -14.376 3.921 1.00 0.00 C ATOM 68 C THR A 8 -4.601 -13.713 2.642 1.00 0.00 C ATOM 69 O THR A 8 -3.814 -13.176 1.863 1.00 0.00 O ATOM 70 CB THR A 8 -4.408 -13.452 5.116 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.817 -13.211 5.203 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.670 -12.129 4.978 1.00 0.00 C ATOM 0 H THR A 8 -2.072 -13.869 3.875 1.00 0.00 H new ATOM 0 HA THR A 8 -4.626 -15.323 4.061 1.00 0.00 H new ATOM 0 HB THR A 8 -4.067 -13.947 6.025 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.002 -12.624 5.966 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.900 -11.493 5.833 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.596 -12.313 4.941 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.985 -11.631 4.061 1.00 0.00 H new ATOM 80 N GLY A 9 -5.913 -13.753 2.430 1.00 0.00 N ATOM 81 CA GLY A 9 -6.492 -13.152 1.243 1.00 0.00 C ATOM 82 C GLY A 9 -6.010 -11.732 1.018 1.00 0.00 C ATOM 83 O GLY A 9 -6.487 -10.799 1.665 1.00 0.00 O ATOM 0 H GLY A 9 -6.585 -14.191 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.242 -13.759 0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.578 -13.154 1.332 1.00 0.00 H new ATOM 87 N GLU A 10 -5.062 -11.568 0.101 1.00 0.00 N ATOM 88 CA GLU A 10 -4.515 -10.252 -0.204 1.00 0.00 C ATOM 89 C GLU A 10 -5.632 -9.240 -0.445 1.00 0.00 C ATOM 90 O GLU A 10 -6.799 -9.607 -0.580 1.00 0.00 O ATOM 91 CB GLU A 10 -3.606 -10.325 -1.433 1.00 0.00 C ATOM 92 CG GLU A 10 -2.153 -10.617 -1.098 1.00 0.00 C ATOM 93 CD GLU A 10 -1.849 -12.103 -1.065 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.765 -12.889 -0.748 1.00 0.00 O ATOM 95 OE2 GLU A 10 -0.694 -12.478 -1.356 1.00 0.00 O ATOM 0 H GLU A 10 -4.657 -12.330 -0.443 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.929 -9.923 0.654 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.978 -11.099 -2.104 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.663 -9.380 -1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.510 -10.135 -1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.912 -10.179 -0.129 1.00 0.00 H new ATOM 102 N LYS A 11 -5.265 -7.964 -0.495 1.00 0.00 N ATOM 103 CA LYS A 11 -6.234 -6.898 -0.720 1.00 0.00 C ATOM 104 C LYS A 11 -5.780 -5.979 -1.849 1.00 0.00 C ATOM 105 O LYS A 11 -4.588 -5.824 -2.114 1.00 0.00 O ATOM 106 CB LYS A 11 -6.436 -6.086 0.562 1.00 0.00 C ATOM 107 CG LYS A 11 -7.111 -6.868 1.676 1.00 0.00 C ATOM 108 CD LYS A 11 -8.519 -7.287 1.290 1.00 0.00 C ATOM 109 CE LYS A 11 -9.255 -7.917 2.463 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.732 -7.804 2.316 1.00 0.00 N ATOM 0 H LYS A 11 -4.303 -7.643 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.181 -7.356 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.467 -5.731 0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.035 -5.204 0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.519 -7.752 1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.147 -6.259 2.579 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.074 -6.418 0.935 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.475 -7.996 0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.977 -8.968 2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.944 -7.433 3.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.197 -8.245 3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.000 -6.800 2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.032 -8.288 1.446 1.00 0.00 H new ATOM 124 N PRO A 12 -6.751 -5.353 -2.531 1.00 0.00 N ATOM 125 CA PRO A 12 -6.475 -4.437 -3.642 1.00 0.00 C ATOM 126 C PRO A 12 -5.830 -3.137 -3.174 1.00 0.00 C ATOM 127 O PRO A 12 -5.521 -2.260 -3.981 1.00 0.00 O ATOM 128 CB PRO A 12 -7.861 -4.165 -4.231 1.00 0.00 C ATOM 129 CG PRO A 12 -8.805 -4.397 -3.101 1.00 0.00 C ATOM 130 CD PRO A 12 -8.194 -5.491 -2.270 1.00 0.00 C ATOM 0 HA PRO A 12 -5.770 -4.863 -4.356 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.938 -3.145 -4.608 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.073 -4.831 -5.067 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.940 -3.489 -2.513 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.789 -4.689 -3.468 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.424 -5.368 -1.212 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.563 -6.473 -2.565 1.00 0.00 H new ATOM 138 N TYR A 13 -5.630 -3.018 -1.866 1.00 0.00 N ATOM 139 CA TYR A 13 -5.023 -1.824 -1.291 1.00 0.00 C ATOM 140 C TYR A 13 -3.667 -2.146 -0.671 1.00 0.00 C ATOM 141 O TYR A 13 -3.292 -1.584 0.359 1.00 0.00 O ATOM 142 CB TYR A 13 -5.948 -1.215 -0.235 1.00 0.00 C ATOM 143 CG TYR A 13 -7.319 -0.858 -0.764 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.292 -1.834 -0.942 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.641 0.455 -1.085 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.545 -1.512 -1.425 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.892 0.785 -1.568 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.841 -0.202 -1.737 1.00 0.00 C ATOM 149 OH TYR A 13 -11.089 0.123 -2.218 1.00 0.00 O ATOM 0 H TYR A 13 -5.880 -3.734 -1.184 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.872 -1.102 -2.093 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.058 -1.920 0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.480 -0.319 0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.065 -2.861 -0.699 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.901 1.230 -0.955 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.290 -2.283 -1.558 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.126 1.811 -1.812 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.134 1.087 -2.387 1.00 0.00 H new ATOM 159 N LYS A 14 -2.934 -3.054 -1.306 1.00 0.00 N ATOM 160 CA LYS A 14 -1.618 -3.452 -0.820 1.00 0.00 C ATOM 161 C LYS A 14 -0.526 -2.582 -1.434 1.00 0.00 C ATOM 162 O LYS A 14 -0.375 -2.526 -2.654 1.00 0.00 O ATOM 163 CB LYS A 14 -1.355 -4.924 -1.145 1.00 0.00 C ATOM 164 CG LYS A 14 0.116 -5.301 -1.111 1.00 0.00 C ATOM 165 CD LYS A 14 0.306 -6.808 -1.138 1.00 0.00 C ATOM 166 CE LYS A 14 1.779 -7.185 -1.110 1.00 0.00 C ATOM 167 NZ LYS A 14 1.973 -8.653 -0.948 1.00 0.00 N ATOM 0 H LYS A 14 -3.229 -3.529 -2.159 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.601 -3.317 0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.898 -5.547 -0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.756 -5.146 -2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.627 -4.854 -1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.577 -4.891 -0.212 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.201 -7.255 -0.283 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.159 -7.218 -2.035 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.256 -6.855 -2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.273 -6.661 -0.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.990 -8.869 -0.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.540 -8.964 -0.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.524 -9.152 -1.742 1.00 0.00 H new ATOM 181 N CYS A 15 0.235 -1.905 -0.580 1.00 0.00 N ATOM 182 CA CYS A 15 1.314 -1.038 -1.037 1.00 0.00 C ATOM 183 C CYS A 15 2.376 -1.840 -1.783 1.00 0.00 C ATOM 184 O CYS A 15 2.964 -2.772 -1.236 1.00 0.00 O ATOM 185 CB CYS A 15 1.949 -0.310 0.149 1.00 0.00 C ATOM 186 SG CYS A 15 3.244 0.883 -0.318 1.00 0.00 S ATOM 0 H CYS A 15 0.124 -1.941 0.433 1.00 0.00 H new ATOM 0 HA CYS A 15 0.891 -0.303 -1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.168 0.215 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.377 -1.048 0.828 1.00 0.00 H new ATOM 191 N ASN A 16 2.617 -1.470 -3.037 1.00 0.00 N ATOM 192 CA ASN A 16 3.608 -2.155 -3.859 1.00 0.00 C ATOM 193 C ASN A 16 5.012 -1.633 -3.567 1.00 0.00 C ATOM 194 O ASN A 16 6.000 -2.338 -3.766 1.00 0.00 O ATOM 195 CB ASN A 16 3.283 -1.974 -5.343 1.00 0.00 C ATOM 196 CG ASN A 16 2.168 -2.891 -5.807 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.419 -3.985 -6.312 1.00 0.00 O ATOM 198 ND2 ASN A 16 0.928 -2.446 -5.639 1.00 0.00 N ATOM 0 H ASN A 16 2.140 -0.700 -3.506 1.00 0.00 H new ATOM 0 HA ASN A 16 3.576 -3.217 -3.614 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.997 -0.938 -5.526 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.178 -2.167 -5.934 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.137 -3.018 -5.933 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.767 -1.532 -5.216 1.00 0.00 H new ATOM 205 N GLU A 17 5.089 -0.393 -3.093 1.00 0.00 N ATOM 206 CA GLU A 17 6.372 0.222 -2.774 1.00 0.00 C ATOM 207 C GLU A 17 7.113 -0.583 -1.710 1.00 0.00 C ATOM 208 O GLU A 17 8.308 -0.849 -1.837 1.00 0.00 O ATOM 209 CB GLU A 17 6.166 1.659 -2.290 1.00 0.00 C ATOM 210 CG GLU A 17 6.187 2.687 -3.408 1.00 0.00 C ATOM 211 CD GLU A 17 5.390 3.933 -3.071 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.276 3.793 -2.525 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.880 5.046 -3.353 1.00 0.00 O ATOM 0 H GLU A 17 4.280 0.204 -2.922 1.00 0.00 H new ATOM 0 HA GLU A 17 6.976 0.234 -3.681 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.212 1.724 -1.766 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.944 1.905 -1.567 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.219 2.967 -3.620 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.786 2.238 -4.317 1.00 0.00 H new ATOM 220 N CYS A 18 6.393 -0.969 -0.662 1.00 0.00 N ATOM 221 CA CYS A 18 6.980 -1.743 0.426 1.00 0.00 C ATOM 222 C CYS A 18 6.358 -3.135 0.500 1.00 0.00 C ATOM 223 O CYS A 18 7.064 -4.137 0.604 1.00 0.00 O ATOM 224 CB CYS A 18 6.790 -1.016 1.758 1.00 0.00 C ATOM 225 SG CYS A 18 5.048 -0.801 2.246 1.00 0.00 S ATOM 0 H CYS A 18 5.402 -0.759 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 18 8.046 -1.850 0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.309 -1.570 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.262 -0.036 1.695 1.00 0.00 H new ATOM 230 N GLY A 19 5.031 -3.187 0.446 1.00 0.00 N ATOM 231 CA GLY A 19 4.335 -4.460 0.508 1.00 0.00 C ATOM 232 C GLY A 19 3.324 -4.513 1.636 1.00 0.00 C ATOM 233 O GLY A 19 2.914 -5.593 2.061 1.00 0.00 O ATOM 0 H GLY A 19 4.425 -2.371 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.827 -4.640 -0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.062 -5.262 0.637 1.00 0.00 H new ATOM 237 N LYS A 20 2.921 -3.345 2.123 1.00 0.00 N ATOM 238 CA LYS A 20 1.952 -3.261 3.209 1.00 0.00 C ATOM 239 C LYS A 20 0.535 -3.485 2.692 1.00 0.00 C ATOM 240 O LYS A 20 0.303 -3.524 1.483 1.00 0.00 O ATOM 241 CB LYS A 20 2.045 -1.898 3.899 1.00 0.00 C ATOM 242 CG LYS A 20 1.654 -1.932 5.367 1.00 0.00 C ATOM 243 CD LYS A 20 2.363 -0.845 6.157 1.00 0.00 C ATOM 244 CE LYS A 20 1.793 -0.715 7.561 1.00 0.00 C ATOM 245 NZ LYS A 20 2.422 -1.680 8.506 1.00 0.00 N ATOM 0 H LYS A 20 3.251 -2.442 1.782 1.00 0.00 H new ATOM 0 HA LYS A 20 2.184 -4.044 3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.065 -1.525 3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.401 -1.191 3.376 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.575 -1.806 5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.899 -2.907 5.787 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.428 -1.071 6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.267 0.107 5.635 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.948 0.301 7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.716 -0.883 7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.007 -1.560 9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.253 -2.651 8.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.446 -1.503 8.552 1.00 0.00 H new ATOM 259 N VAL A 21 -0.411 -3.631 3.614 1.00 0.00 N ATOM 260 CA VAL A 21 -1.806 -3.849 3.251 1.00 0.00 C ATOM 261 C VAL A 21 -2.733 -2.958 4.071 1.00 0.00 C ATOM 262 O VAL A 21 -2.393 -2.543 5.179 1.00 0.00 O ATOM 263 CB VAL A 21 -2.216 -5.320 3.452 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.699 -5.505 3.170 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.378 -6.232 2.568 1.00 0.00 C ATOM 0 H VAL A 21 -0.236 -3.602 4.619 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.901 -3.594 2.195 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.033 -5.591 4.492 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.970 -6.551 3.317 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.279 -4.881 3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.912 -5.216 2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.681 -7.268 2.723 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.527 -5.963 1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.325 -6.120 2.825 1.00 0.00 H new ATOM 275 N PHE A 22 -3.906 -2.668 3.519 1.00 0.00 N ATOM 276 CA PHE A 22 -4.883 -1.825 4.198 1.00 0.00 C ATOM 277 C PHE A 22 -6.306 -2.236 3.829 1.00 0.00 C ATOM 278 O PHE A 22 -6.516 -3.209 3.105 1.00 0.00 O ATOM 279 CB PHE A 22 -4.656 -0.355 3.842 1.00 0.00 C ATOM 280 CG PHE A 22 -3.292 0.149 4.216 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.061 0.698 5.467 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.240 0.074 3.317 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.806 1.162 5.815 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.983 0.536 3.660 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.766 1.082 4.910 1.00 0.00 C ATOM 0 H PHE A 22 -4.203 -3.004 2.603 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.753 -1.955 5.272 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.802 -0.222 2.770 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.409 0.252 4.344 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.871 0.764 6.179 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.404 -0.350 2.337 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.639 1.587 6.794 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.171 0.470 2.951 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.215 1.446 5.179 1.00 0.00 H new ATOM 295 N THR A 23 -7.282 -1.486 4.333 1.00 0.00 N ATOM 296 CA THR A 23 -8.684 -1.771 4.059 1.00 0.00 C ATOM 297 C THR A 23 -9.351 -0.608 3.334 1.00 0.00 C ATOM 298 O THR A 23 -10.117 -0.809 2.393 1.00 0.00 O ATOM 299 CB THR A 23 -9.461 -2.066 5.356 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.817 -3.116 6.086 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.897 -2.463 5.048 1.00 0.00 C ATOM 0 H THR A 23 -7.126 -0.676 4.933 1.00 0.00 H new ATOM 0 HA THR A 23 -8.708 -2.654 3.421 1.00 0.00 H new ATOM 0 HB THR A 23 -9.473 -1.159 5.960 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.317 -3.296 6.910 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.426 -2.666 5.979 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.394 -1.650 4.519 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.902 -3.358 4.425 1.00 0.00 H new ATOM 309 N GLN A 24 -9.052 0.609 3.778 1.00 0.00 N ATOM 310 CA GLN A 24 -9.624 1.805 3.170 1.00 0.00 C ATOM 311 C GLN A 24 -8.565 2.578 2.390 1.00 0.00 C ATOM 312 O GLN A 24 -7.460 2.803 2.881 1.00 0.00 O ATOM 313 CB GLN A 24 -10.241 2.703 4.243 1.00 0.00 C ATOM 314 CG GLN A 24 -10.978 3.907 3.679 1.00 0.00 C ATOM 315 CD GLN A 24 -12.270 3.526 2.983 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.411 2.412 2.477 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.222 4.452 2.953 1.00 0.00 N ATOM 0 H GLN A 24 -8.418 0.793 4.555 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.404 1.492 2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.933 2.113 4.845 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.453 3.050 4.911 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.197 4.605 4.487 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.330 4.428 2.974 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.062 5.362 3.385 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.113 4.253 2.498 1.00 0.00 H new ATOM 326 N ASN A 25 -8.912 2.982 1.173 1.00 0.00 N ATOM 327 CA ASN A 25 -7.991 3.729 0.324 1.00 0.00 C ATOM 328 C ASN A 25 -7.167 4.712 1.150 1.00 0.00 C ATOM 329 O ASN A 25 -5.941 4.616 1.208 1.00 0.00 O ATOM 330 CB ASN A 25 -8.761 4.480 -0.764 1.00 0.00 C ATOM 331 CG ASN A 25 -7.959 5.621 -1.358 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.845 6.692 -0.760 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.397 5.397 -2.540 1.00 0.00 N ATOM 0 H ASN A 25 -9.824 2.805 0.752 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.312 3.018 -0.147 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.038 3.784 -1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.688 4.871 -0.345 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.844 6.128 -2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.518 4.494 -2.999 1.00 0.00 H new ATOM 340 N SER A 26 -7.849 5.658 1.788 1.00 0.00 N ATOM 341 CA SER A 26 -7.180 6.662 2.608 1.00 0.00 C ATOM 342 C SER A 26 -6.103 6.022 3.478 1.00 0.00 C ATOM 343 O SER A 26 -4.927 6.380 3.394 1.00 0.00 O ATOM 344 CB SER A 26 -8.197 7.390 3.489 1.00 0.00 C ATOM 345 OG SER A 26 -9.306 7.834 2.727 1.00 0.00 O ATOM 0 H SER A 26 -8.864 5.750 1.753 1.00 0.00 H new ATOM 0 HA SER A 26 -6.704 7.382 1.942 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.539 6.724 4.281 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.720 8.242 3.973 1.00 0.00 H new ATOM 0 HG SER A 26 -9.942 8.295 3.313 1.00 0.00 H new ATOM 351 N HIS A 27 -6.512 5.073 4.314 1.00 0.00 N ATOM 352 CA HIS A 27 -5.582 4.381 5.200 1.00 0.00 C ATOM 353 C HIS A 27 -4.302 4.007 4.459 1.00 0.00 C ATOM 354 O HIS A 27 -3.216 3.999 5.040 1.00 0.00 O ATOM 355 CB HIS A 27 -6.235 3.126 5.780 1.00 0.00 C ATOM 356 CG HIS A 27 -7.492 3.404 6.545 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.331 2.409 7.001 1.00 0.00 N ATOM 358 CD2 HIS A 27 -8.052 4.573 6.934 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.353 2.955 7.637 1.00 0.00 C ATOM 360 NE2 HIS A 27 -9.207 4.267 7.611 1.00 0.00 N ATOM 0 H HIS A 27 -7.481 4.765 4.397 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.324 5.057 6.015 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.459 2.435 4.968 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.523 2.626 6.437 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.663 5.563 6.747 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.169 2.419 8.099 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.848 4.943 8.026 1.00 0.00 H new ATOM 368 N LEU A 28 -4.437 3.698 3.174 1.00 0.00 N ATOM 369 CA LEU A 28 -3.291 3.322 2.354 1.00 0.00 C ATOM 370 C LEU A 28 -2.570 4.559 1.826 1.00 0.00 C ATOM 371 O LEU A 28 -1.381 4.752 2.078 1.00 0.00 O ATOM 372 CB LEU A 28 -3.741 2.443 1.186 1.00 0.00 C ATOM 373 CG LEU A 28 -2.852 2.472 -0.058 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.430 2.063 0.293 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.419 1.564 -1.140 1.00 0.00 C ATOM 0 H LEU A 28 -5.328 3.700 2.678 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.598 2.759 2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.807 1.413 1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.747 2.746 0.896 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.830 3.492 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.812 2.089 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.025 2.753 1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.432 1.053 0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.774 1.597 -2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.471 0.541 -0.766 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.419 1.902 -1.412 1.00 0.00 H new ATOM 387 N ALA A 29 -3.299 5.394 1.093 1.00 0.00 N ATOM 388 CA ALA A 29 -2.730 6.614 0.533 1.00 0.00 C ATOM 389 C ALA A 29 -1.863 7.337 1.559 1.00 0.00 C ATOM 390 O ALA A 29 -0.708 7.663 1.288 1.00 0.00 O ATOM 391 CB ALA A 29 -3.837 7.532 0.035 1.00 0.00 C ATOM 0 H ALA A 29 -4.284 5.248 0.873 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.096 6.337 -0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.398 8.439 -0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.414 7.021 -0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.493 7.794 0.865 1.00 0.00 H new ATOM 397 N ARG A 30 -2.429 7.584 2.736 1.00 0.00 N ATOM 398 CA ARG A 30 -1.707 8.270 3.801 1.00 0.00 C ATOM 399 C ARG A 30 -0.378 7.579 4.089 1.00 0.00 C ATOM 400 O ARG A 30 0.635 8.235 4.331 1.00 0.00 O ATOM 401 CB ARG A 30 -2.556 8.317 5.073 1.00 0.00 C ATOM 402 CG ARG A 30 -2.865 6.945 5.650 1.00 0.00 C ATOM 403 CD ARG A 30 -3.835 7.037 6.818 1.00 0.00 C ATOM 404 NE ARG A 30 -5.145 7.533 6.403 1.00 0.00 N ATOM 405 CZ ARG A 30 -6.084 7.928 7.255 1.00 0.00 C ATOM 406 NH1 ARG A 30 -5.859 7.886 8.561 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.252 8.366 6.801 1.00 0.00 N ATOM 0 H ARG A 30 -3.384 7.320 2.976 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.503 9.288 3.470 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.035 8.909 5.825 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.493 8.830 4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.289 6.309 4.873 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.940 6.471 5.980 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.948 6.054 7.274 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.422 7.697 7.581 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.349 7.578 5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.963 7.550 8.914 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.582 8.190 9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.429 8.399 5.797 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.973 8.669 7.456 1.00 0.00 H new ATOM 421 N HIS A 31 -0.389 6.250 4.063 1.00 0.00 N ATOM 422 CA HIS A 31 0.816 5.470 4.321 1.00 0.00 C ATOM 423 C HIS A 31 1.848 5.682 3.218 1.00 0.00 C ATOM 424 O HIS A 31 3.013 5.968 3.491 1.00 0.00 O ATOM 425 CB HIS A 31 0.472 3.984 4.435 1.00 0.00 C ATOM 426 CG HIS A 31 1.626 3.078 4.134 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.727 2.962 4.956 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.845 2.239 3.094 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.574 2.093 4.434 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.062 1.640 3.304 1.00 0.00 N ATOM 0 H HIS A 31 -1.219 5.691 3.866 1.00 0.00 H new ATOM 0 HA HIS A 31 1.244 5.810 5.264 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.113 3.779 5.443 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.347 3.755 3.752 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.866 3.468 5.831 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.185 2.072 2.256 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.523 1.802 4.859 1.00 0.00 H new ATOM 438 N ARG A 32 1.411 5.539 1.970 1.00 0.00 N ATOM 439 CA ARG A 32 2.297 5.713 0.826 1.00 0.00 C ATOM 440 C ARG A 32 3.068 7.026 0.930 1.00 0.00 C ATOM 441 O ARG A 32 4.098 7.206 0.283 1.00 0.00 O ATOM 442 CB ARG A 32 1.495 5.682 -0.476 1.00 0.00 C ATOM 443 CG ARG A 32 0.855 4.334 -0.765 1.00 0.00 C ATOM 444 CD ARG A 32 0.296 4.274 -2.178 1.00 0.00 C ATOM 445 NE ARG A 32 -1.092 4.722 -2.237 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.751 4.928 -3.372 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.149 4.727 -4.537 1.00 0.00 N ATOM 448 NH2 ARG A 32 -3.013 5.335 -3.344 1.00 0.00 N ATOM 0 H ARG A 32 0.449 5.303 1.726 1.00 0.00 H new ATOM 0 HA ARG A 32 3.013 4.891 0.824 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.716 6.443 -0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.152 5.948 -1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.593 3.543 -0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.055 4.149 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.905 4.894 -2.835 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.363 3.252 -2.551 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.583 4.886 -1.358 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.179 4.414 -4.562 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.657 4.886 -5.407 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.479 5.490 -2.450 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.517 5.493 -4.216 1.00 0.00 H new ATOM 462 N GLY A 33 2.560 7.942 1.750 1.00 0.00 N ATOM 463 CA GLY A 33 3.212 9.226 1.923 1.00 0.00 C ATOM 464 C GLY A 33 4.641 9.090 2.411 1.00 0.00 C ATOM 465 O GLY A 33 5.460 9.988 2.213 1.00 0.00 O ATOM 0 H GLY A 33 1.708 7.817 2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.205 9.764 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.644 9.825 2.634 1.00 0.00 H new ATOM 469 N ILE A 34 4.941 7.965 3.051 1.00 0.00 N ATOM 470 CA ILE A 34 6.280 7.715 3.569 1.00 0.00 C ATOM 471 C ILE A 34 7.271 7.469 2.436 1.00 0.00 C ATOM 472 O ILE A 34 8.456 7.778 2.556 1.00 0.00 O ATOM 473 CB ILE A 34 6.298 6.506 4.523 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.128 5.205 3.736 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.205 6.643 5.573 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.296 3.961 4.581 1.00 0.00 C ATOM 0 H ILE A 34 4.275 7.212 3.223 1.00 0.00 H new ATOM 0 HA ILE A 34 6.576 8.607 4.121 1.00 0.00 H new ATOM 0 HB ILE A 34 7.262 6.478 5.032 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.139 5.193 3.279 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.855 5.184 2.924 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.231 5.781 6.240 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.367 7.553 6.150 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.233 6.693 5.082 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.162 3.077 3.958 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.295 3.950 5.017 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.552 3.959 5.378 1.00 0.00 H new ATOM 488 N HIS A 35 6.776 6.912 1.335 1.00 0.00 N ATOM 489 CA HIS A 35 7.617 6.627 0.179 1.00 0.00 C ATOM 490 C HIS A 35 7.670 7.826 -0.764 1.00 0.00 C ATOM 491 O HIS A 35 8.660 8.034 -1.466 1.00 0.00 O ATOM 492 CB HIS A 35 7.095 5.399 -0.568 1.00 0.00 C ATOM 493 CG HIS A 35 6.828 4.225 0.322 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.827 3.530 0.971 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.667 3.625 0.672 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.292 2.552 1.680 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.982 2.588 1.516 1.00 0.00 N ATOM 0 H HIS A 35 5.797 6.649 1.220 1.00 0.00 H new ATOM 0 HA HIS A 35 8.626 6.424 0.537 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.176 5.665 -1.090 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.821 5.111 -1.328 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.824 3.739 0.913 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.677 3.909 0.348 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.834 1.844 2.290 1.00 0.00 H new ATOM 505 N THR A 36 6.598 8.611 -0.775 1.00 0.00 N ATOM 506 CA THR A 36 6.521 9.788 -1.632 1.00 0.00 C ATOM 507 C THR A 36 6.924 11.048 -0.873 1.00 0.00 C ATOM 508 O THR A 36 6.677 11.168 0.326 1.00 0.00 O ATOM 509 CB THR A 36 5.103 9.977 -2.201 1.00 0.00 C ATOM 510 OG1 THR A 36 4.157 10.089 -1.132 1.00 0.00 O ATOM 511 CG2 THR A 36 4.722 8.812 -3.102 1.00 0.00 C ATOM 0 H THR A 36 5.770 8.453 -0.200 1.00 0.00 H new ATOM 0 HA THR A 36 7.216 9.625 -2.456 1.00 0.00 H new ATOM 0 HB THR A 36 5.092 10.892 -2.793 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.258 10.211 -1.502 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.716 8.968 -3.492 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.427 8.747 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.749 7.885 -2.529 1.00 0.00 H new ATOM 519 N GLY A 37 7.546 11.986 -1.581 1.00 0.00 N ATOM 520 CA GLY A 37 7.973 13.225 -0.958 1.00 0.00 C ATOM 521 C GLY A 37 9.272 13.748 -1.537 1.00 0.00 C ATOM 522 O GLY A 37 9.272 14.433 -2.558 1.00 0.00 O ATOM 0 H GLY A 37 7.762 11.910 -2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.194 13.978 -1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.094 13.066 0.114 1.00 0.00 H new ATOM 526 N GLU A 38 10.383 13.425 -0.881 1.00 0.00 N ATOM 527 CA GLU A 38 11.695 13.869 -1.336 1.00 0.00 C ATOM 528 C GLU A 38 12.745 12.785 -1.111 1.00 0.00 C ATOM 529 O GLU A 38 13.117 12.491 0.025 1.00 0.00 O ATOM 530 CB GLU A 38 12.105 15.151 -0.608 1.00 0.00 C ATOM 531 CG GLU A 38 13.479 15.663 -1.004 1.00 0.00 C ATOM 532 CD GLU A 38 13.544 16.096 -2.456 1.00 0.00 C ATOM 533 OE1 GLU A 38 12.518 16.584 -2.975 1.00 0.00 O ATOM 534 OE2 GLU A 38 14.619 15.947 -3.073 1.00 0.00 O ATOM 0 H GLU A 38 10.400 12.858 -0.033 1.00 0.00 H new ATOM 0 HA GLU A 38 11.631 14.072 -2.405 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.366 15.926 -0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.090 14.969 0.467 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.747 16.505 -0.365 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.218 14.882 -0.828 1.00 0.00 H new ATOM 541 N LYS A 39 13.219 12.194 -2.203 1.00 0.00 N ATOM 542 CA LYS A 39 14.227 11.143 -2.128 1.00 0.00 C ATOM 543 C LYS A 39 15.330 11.516 -1.143 1.00 0.00 C ATOM 544 O LYS A 39 15.665 12.687 -0.964 1.00 0.00 O ATOM 545 CB LYS A 39 14.829 10.885 -3.511 1.00 0.00 C ATOM 546 CG LYS A 39 15.590 12.072 -4.074 1.00 0.00 C ATOM 547 CD LYS A 39 16.231 11.741 -5.411 1.00 0.00 C ATOM 548 CE LYS A 39 16.997 12.929 -5.972 1.00 0.00 C ATOM 549 NZ LYS A 39 18.018 12.509 -6.972 1.00 0.00 N ATOM 0 H LYS A 39 12.921 12.425 -3.151 1.00 0.00 H new ATOM 0 HA LYS A 39 13.741 10.233 -1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.501 10.029 -3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.030 10.616 -4.201 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.911 12.916 -4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.360 12.380 -3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.907 10.894 -5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.461 11.436 -6.119 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.298 13.625 -6.437 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.485 13.464 -5.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.518 13.347 -7.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.700 11.865 -6.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.550 12.021 -7.762 1.00 0.00 H new ATOM 563 N PRO A 40 15.911 10.499 -0.490 1.00 0.00 N ATOM 564 CA PRO A 40 16.987 10.696 0.486 1.00 0.00 C ATOM 565 C PRO A 40 18.288 11.147 -0.169 1.00 0.00 C ATOM 566 O PRO A 40 18.985 10.352 -0.798 1.00 0.00 O ATOM 567 CB PRO A 40 17.156 9.310 1.113 1.00 0.00 C ATOM 568 CG PRO A 40 16.667 8.362 0.072 1.00 0.00 C ATOM 569 CD PRO A 40 15.562 9.078 -0.654 1.00 0.00 C ATOM 0 HA PRO A 40 16.746 11.478 1.206 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.198 9.115 1.368 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.580 9.219 2.034 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.469 8.086 -0.613 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.303 7.439 0.524 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.521 8.793 -1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.586 8.852 -0.224 1.00 0.00 H new ATOM 577 N SER A 41 18.609 12.428 -0.016 1.00 0.00 N ATOM 578 CA SER A 41 19.826 12.985 -0.595 1.00 0.00 C ATOM 579 C SER A 41 21.019 12.763 0.329 1.00 0.00 C ATOM 580 O SER A 41 21.173 13.450 1.338 1.00 0.00 O ATOM 581 CB SER A 41 19.648 14.480 -0.867 1.00 0.00 C ATOM 582 OG SER A 41 20.854 15.061 -1.331 1.00 0.00 O ATOM 0 H SER A 41 18.044 13.099 0.504 1.00 0.00 H new ATOM 0 HA SER A 41 20.019 12.472 -1.537 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.862 14.627 -1.607 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.326 14.983 0.045 1.00 0.00 H new ATOM 0 HG SER A 41 20.714 16.016 -1.499 1.00 0.00 H new ATOM 588 N GLY A 42 21.862 11.797 -0.024 1.00 0.00 N ATOM 589 CA GLY A 42 23.031 11.501 0.783 1.00 0.00 C ATOM 590 C GLY A 42 23.740 10.238 0.335 1.00 0.00 C ATOM 591 O GLY A 42 23.341 9.586 -0.630 1.00 0.00 O ATOM 0 H GLY A 42 21.756 11.214 -0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.725 12.340 0.734 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.732 11.396 1.826 1.00 0.00 H new ATOM 595 N PRO A 43 24.819 9.878 1.045 1.00 0.00 N ATOM 596 CA PRO A 43 25.609 8.683 0.733 1.00 0.00 C ATOM 597 C PRO A 43 24.855 7.393 1.039 1.00 0.00 C ATOM 598 O PRO A 43 24.989 6.827 2.124 1.00 0.00 O ATOM 599 CB PRO A 43 26.831 8.817 1.645 1.00 0.00 C ATOM 600 CG PRO A 43 26.364 9.657 2.783 1.00 0.00 C ATOM 601 CD PRO A 43 25.351 10.608 2.208 1.00 0.00 C ATOM 0 HA PRO A 43 25.856 8.623 -0.327 1.00 0.00 H new ATOM 0 HB2 PRO A 43 27.177 7.842 1.988 1.00 0.00 H new ATOM 0 HB3 PRO A 43 27.665 9.286 1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.921 9.042 3.566 1.00 0.00 H new ATOM 0 HG3 PRO A 43 27.195 10.199 3.235 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.567 10.843 2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 43 25.808 11.553 1.914 1.00 0.00 H new ATOM 609 N SER A 44 24.063 6.933 0.076 1.00 0.00 N ATOM 610 CA SER A 44 23.285 5.712 0.245 1.00 0.00 C ATOM 611 C SER A 44 23.579 4.721 -0.878 1.00 0.00 C ATOM 612 O SER A 44 22.875 4.684 -1.887 1.00 0.00 O ATOM 613 CB SER A 44 21.790 6.034 0.277 1.00 0.00 C ATOM 614 OG SER A 44 21.017 4.857 0.434 1.00 0.00 O ATOM 0 H SER A 44 23.943 7.388 -0.829 1.00 0.00 H new ATOM 0 HA SER A 44 23.571 5.257 1.193 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.581 6.722 1.096 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.504 6.540 -0.645 1.00 0.00 H new ATOM 0 HG SER A 44 20.065 5.091 0.453 1.00 0.00 H new ATOM 620 N SER A 45 24.624 3.921 -0.695 1.00 0.00 N ATOM 621 CA SER A 45 25.014 2.933 -1.693 1.00 0.00 C ATOM 622 C SER A 45 24.028 1.769 -1.721 1.00 0.00 C ATOM 623 O SER A 45 23.571 1.303 -0.678 1.00 0.00 O ATOM 624 CB SER A 45 26.424 2.414 -1.403 1.00 0.00 C ATOM 625 OG SER A 45 27.402 3.390 -1.719 1.00 0.00 O ATOM 0 H SER A 45 25.216 3.938 0.136 1.00 0.00 H new ATOM 0 HA SER A 45 25.005 3.417 -2.670 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.505 2.141 -0.351 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.608 1.509 -1.982 1.00 0.00 H new ATOM 0 HG SER A 45 28.294 3.035 -1.523 1.00 0.00 H new ATOM 631 N GLY A 46 23.703 1.305 -2.924 1.00 0.00 N ATOM 632 CA GLY A 46 22.773 0.201 -3.067 1.00 0.00 C ATOM 633 C GLY A 46 23.475 -1.136 -3.197 1.00 0.00 C ATOM 634 O GLY A 46 24.685 -1.158 -3.416 1.00 0.00 O ATOM 0 H GLY A 46 24.068 1.674 -3.802 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.108 0.176 -2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.149 0.367 -3.945 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.357 1.315 1.693 1.00 0.00 ZN