USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0803 (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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0325 K(o=-0.033,f=-2.1!) USER MOD Single : A 26 HIS : no HD1:sc= -2.01! X(o=-2!,f=-1.6) USER MOD Single : A 35 THR OG1 : rot -56:sc= 0.731 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.670 17.816 -13.547 1.00 0.00 N ATOM 2 CA GLY A 1 -4.737 16.562 -14.274 1.00 0.00 C ATOM 3 C GLY A 1 -3.462 15.751 -14.150 1.00 0.00 C ATOM 4 O GLY A 1 -2.450 16.245 -13.654 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.498 17.900 -12.923 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.802 17.840 -12.975 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.662 18.608 -14.221 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.576 15.974 -13.901 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.933 16.766 -15.327 1.00 0.00 H new ATOM 8 N SER A 2 -3.511 14.502 -14.601 1.00 0.00 N ATOM 9 CA SER A 2 -2.353 13.619 -14.533 1.00 0.00 C ATOM 10 C SER A 2 -1.852 13.272 -15.932 1.00 0.00 C ATOM 11 O SER A 2 -1.505 12.124 -16.212 1.00 0.00 O ATOM 12 CB SER A 2 -2.705 12.338 -13.773 1.00 0.00 C ATOM 13 OG SER A 2 -1.561 11.790 -13.140 1.00 0.00 O ATOM 0 H SER A 2 -4.340 14.079 -15.017 1.00 0.00 H new ATOM 0 HA SER A 2 -1.559 14.142 -14.000 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.470 12.553 -13.027 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.128 11.607 -14.462 1.00 0.00 H new ATOM 0 HG SER A 2 -1.812 10.973 -12.660 1.00 0.00 H new ATOM 19 N SER A 3 -1.816 14.273 -16.806 1.00 0.00 N ATOM 20 CA SER A 3 -1.362 14.074 -18.177 1.00 0.00 C ATOM 21 C SER A 3 0.162 14.036 -18.244 1.00 0.00 C ATOM 22 O SER A 3 0.809 15.049 -18.508 1.00 0.00 O ATOM 23 CB SER A 3 -1.895 15.188 -19.080 1.00 0.00 C ATOM 24 OG SER A 3 -3.311 15.161 -19.139 1.00 0.00 O ATOM 0 H SER A 3 -2.096 15.230 -16.589 1.00 0.00 H new ATOM 0 HA SER A 3 -1.748 13.116 -18.526 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.562 16.156 -18.705 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.484 15.076 -20.083 1.00 0.00 H new ATOM 0 HG SER A 3 -3.628 15.883 -19.721 1.00 0.00 H new ATOM 30 N GLY A 4 0.730 12.859 -18.002 1.00 0.00 N ATOM 31 CA GLY A 4 2.173 12.709 -18.039 1.00 0.00 C ATOM 32 C GLY A 4 2.715 12.009 -16.808 1.00 0.00 C ATOM 33 O GLY A 4 3.068 12.657 -15.822 1.00 0.00 O ATOM 0 H GLY A 4 0.216 12.006 -17.781 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.454 12.144 -18.928 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.635 13.692 -18.127 1.00 0.00 H new ATOM 37 N SER A 5 2.781 10.683 -16.864 1.00 0.00 N ATOM 38 CA SER A 5 3.279 9.894 -15.744 1.00 0.00 C ATOM 39 C SER A 5 4.680 9.365 -16.032 1.00 0.00 C ATOM 40 O SER A 5 4.852 8.212 -16.425 1.00 0.00 O ATOM 41 CB SER A 5 2.331 8.729 -15.452 1.00 0.00 C ATOM 42 OG SER A 5 2.685 8.073 -14.247 1.00 0.00 O ATOM 0 H SER A 5 2.496 10.132 -17.674 1.00 0.00 H new ATOM 0 HA SER A 5 3.328 10.542 -14.869 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.308 9.098 -15.382 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.358 8.018 -16.278 1.00 0.00 H new ATOM 0 HG SER A 5 2.063 7.334 -14.082 1.00 0.00 H new ATOM 48 N SER A 6 5.680 10.218 -15.833 1.00 0.00 N ATOM 49 CA SER A 6 7.068 9.839 -16.075 1.00 0.00 C ATOM 50 C SER A 6 7.698 9.255 -14.815 1.00 0.00 C ATOM 51 O SER A 6 7.679 9.874 -13.752 1.00 0.00 O ATOM 52 CB SER A 6 7.874 11.051 -16.547 1.00 0.00 C ATOM 53 OG SER A 6 9.005 10.648 -17.300 1.00 0.00 O ATOM 0 H SER A 6 5.555 11.176 -15.505 1.00 0.00 H new ATOM 0 HA SER A 6 7.081 9.077 -16.854 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.241 11.699 -17.153 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.196 11.636 -15.685 1.00 0.00 H new ATOM 0 HG SER A 6 9.503 11.440 -17.592 1.00 0.00 H new ATOM 59 N GLY A 7 8.258 8.055 -14.942 1.00 0.00 N ATOM 60 CA GLY A 7 8.887 7.405 -13.808 1.00 0.00 C ATOM 61 C GLY A 7 7.879 6.938 -12.776 1.00 0.00 C ATOM 62 O GLY A 7 6.682 6.878 -13.050 1.00 0.00 O ATOM 0 H GLY A 7 8.287 7.522 -15.811 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.467 6.551 -14.158 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.588 8.096 -13.340 1.00 0.00 H new ATOM 66 N GLY A 8 8.366 6.604 -11.584 1.00 0.00 N ATOM 67 CA GLY A 8 7.487 6.142 -10.526 1.00 0.00 C ATOM 68 C GLY A 8 8.228 5.877 -9.231 1.00 0.00 C ATOM 69 O GLY A 8 9.206 5.131 -9.210 1.00 0.00 O ATOM 0 H GLY A 8 9.354 6.645 -11.333 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.711 6.887 -10.351 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.985 5.229 -10.847 1.00 0.00 H new ATOM 73 N GLU A 9 7.762 6.491 -8.148 1.00 0.00 N ATOM 74 CA GLU A 9 8.389 6.319 -6.843 1.00 0.00 C ATOM 75 C GLU A 9 7.338 6.107 -5.757 1.00 0.00 C ATOM 76 O GLU A 9 6.515 6.984 -5.493 1.00 0.00 O ATOM 77 CB GLU A 9 9.252 7.536 -6.502 1.00 0.00 C ATOM 78 CG GLU A 9 8.526 8.861 -6.665 1.00 0.00 C ATOM 79 CD GLU A 9 9.451 10.054 -6.523 1.00 0.00 C ATOM 80 OE1 GLU A 9 10.125 10.403 -7.515 1.00 0.00 O ATOM 81 OE2 GLU A 9 9.502 10.638 -5.421 1.00 0.00 O ATOM 0 H GLU A 9 6.953 7.112 -8.149 1.00 0.00 H new ATOM 0 HA GLU A 9 9.023 5.434 -6.888 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.601 7.447 -5.473 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.136 7.535 -7.140 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.048 8.891 -7.644 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.733 8.930 -5.921 1.00 0.00 H new ATOM 88 N LYS A 10 7.371 4.936 -5.130 1.00 0.00 N ATOM 89 CA LYS A 10 6.423 4.606 -4.073 1.00 0.00 C ATOM 90 C LYS A 10 6.958 3.480 -3.194 1.00 0.00 C ATOM 91 O LYS A 10 7.030 2.322 -3.603 1.00 0.00 O ATOM 92 CB LYS A 10 5.076 4.201 -4.675 1.00 0.00 C ATOM 93 CG LYS A 10 4.495 5.239 -5.620 1.00 0.00 C ATOM 94 CD LYS A 10 3.085 4.873 -6.052 1.00 0.00 C ATOM 95 CE LYS A 10 2.321 6.090 -6.549 1.00 0.00 C ATOM 96 NZ LYS A 10 2.647 6.409 -7.967 1.00 0.00 N ATOM 0 H LYS A 10 8.045 4.199 -5.336 1.00 0.00 H new ATOM 0 HA LYS A 10 6.285 5.492 -3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.196 3.260 -5.212 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.367 4.019 -3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.485 6.213 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.134 5.330 -6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.128 4.122 -6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.551 4.424 -5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.250 5.910 -6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.557 6.949 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.106 7.245 -8.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.665 6.606 -8.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.398 5.600 -8.571 1.00 0.00 H new ATOM 110 N PRO A 11 7.342 3.826 -1.956 1.00 0.00 N ATOM 111 CA PRO A 11 7.875 2.858 -0.993 1.00 0.00 C ATOM 112 C PRO A 11 6.809 1.887 -0.497 1.00 0.00 C ATOM 113 O PRO A 11 7.076 0.699 -0.314 1.00 0.00 O ATOM 114 CB PRO A 11 8.373 3.738 0.156 1.00 0.00 C ATOM 115 CG PRO A 11 7.556 4.981 0.063 1.00 0.00 C ATOM 116 CD PRO A 11 7.284 5.189 -1.401 1.00 0.00 C ATOM 0 HA PRO A 11 8.649 2.229 -1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.237 3.246 1.119 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.437 3.955 0.056 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.626 4.879 0.622 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.091 5.832 0.485 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.310 5.649 -1.567 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.027 5.841 -1.859 1.00 0.00 H new ATOM 124 N TYR A 12 5.603 2.399 -0.282 1.00 0.00 N ATOM 125 CA TYR A 12 4.497 1.577 0.195 1.00 0.00 C ATOM 126 C TYR A 12 3.802 0.872 -0.966 1.00 0.00 C ATOM 127 O TYR A 12 3.483 1.490 -1.982 1.00 0.00 O ATOM 128 CB TYR A 12 3.489 2.435 0.962 1.00 0.00 C ATOM 129 CG TYR A 12 4.122 3.313 2.018 1.00 0.00 C ATOM 130 CD1 TYR A 12 4.352 2.834 3.302 1.00 0.00 C ATOM 131 CD2 TYR A 12 4.489 4.622 1.732 1.00 0.00 C ATOM 132 CE1 TYR A 12 4.929 3.633 4.270 1.00 0.00 C ATOM 133 CE2 TYR A 12 5.067 5.428 2.693 1.00 0.00 C ATOM 134 CZ TYR A 12 5.285 4.929 3.961 1.00 0.00 C ATOM 135 OH TYR A 12 5.860 5.728 4.922 1.00 0.00 O ATOM 0 H TYR A 12 5.366 3.380 -0.430 1.00 0.00 H new ATOM 0 HA TYR A 12 4.904 0.820 0.865 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.948 3.064 0.255 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.755 1.783 1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.075 1.819 3.547 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.319 5.016 0.741 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.100 3.245 5.263 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.347 6.443 2.453 1.00 0.00 H new ATOM 0 HH TYR A 12 6.051 6.611 4.542 1.00 0.00 H new ATOM 145 N LYS A 13 3.570 -0.427 -0.808 1.00 0.00 N ATOM 146 CA LYS A 13 2.911 -1.218 -1.840 1.00 0.00 C ATOM 147 C LYS A 13 1.847 -2.127 -1.233 1.00 0.00 C ATOM 148 O LYS A 13 2.050 -2.712 -0.168 1.00 0.00 O ATOM 149 CB LYS A 13 3.940 -2.058 -2.602 1.00 0.00 C ATOM 150 CG LYS A 13 3.318 -3.101 -3.513 1.00 0.00 C ATOM 151 CD LYS A 13 4.264 -4.266 -3.754 1.00 0.00 C ATOM 152 CE LYS A 13 3.503 -5.562 -3.991 1.00 0.00 C ATOM 153 NZ LYS A 13 4.417 -6.685 -4.341 1.00 0.00 N ATOM 0 H LYS A 13 3.829 -0.954 0.026 1.00 0.00 H new ATOM 0 HA LYS A 13 2.425 -0.532 -2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.568 -1.396 -3.198 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.592 -2.556 -1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.393 -3.468 -3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.054 -2.642 -4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.896 -4.051 -4.616 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.925 -4.383 -2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.937 -5.820 -3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.781 -5.418 -4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.861 -7.550 -4.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.939 -6.450 -5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.090 -6.840 -3.564 1.00 0.00 H new ATOM 167 N CYS A 14 0.714 -2.242 -1.916 1.00 0.00 N ATOM 168 CA CYS A 14 -0.382 -3.080 -1.445 1.00 0.00 C ATOM 169 C CYS A 14 -0.206 -4.521 -1.916 1.00 0.00 C ATOM 170 O CYS A 14 -0.278 -4.806 -3.111 1.00 0.00 O ATOM 171 CB CYS A 14 -1.721 -2.530 -1.940 1.00 0.00 C ATOM 172 SG CYS A 14 -3.126 -3.664 -1.696 1.00 0.00 S ATOM 0 H CYS A 14 0.530 -1.765 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.373 -3.069 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.930 -1.593 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.636 -2.297 -3.001 1.00 0.00 H new ATOM 177 N GLU A 15 0.024 -5.424 -0.968 1.00 0.00 N ATOM 178 CA GLU A 15 0.210 -6.834 -1.287 1.00 0.00 C ATOM 179 C GLU A 15 -1.125 -7.501 -1.607 1.00 0.00 C ATOM 180 O GLU A 15 -1.180 -8.488 -2.341 1.00 0.00 O ATOM 181 CB GLU A 15 0.888 -7.558 -0.122 1.00 0.00 C ATOM 182 CG GLU A 15 2.209 -6.935 0.296 1.00 0.00 C ATOM 183 CD GLU A 15 3.024 -7.843 1.197 1.00 0.00 C ATOM 184 OE1 GLU A 15 2.893 -9.078 1.069 1.00 0.00 O ATOM 185 OE2 GLU A 15 3.792 -7.318 2.029 1.00 0.00 O ATOM 0 H GLU A 15 0.086 -5.204 0.026 1.00 0.00 H new ATOM 0 HA GLU A 15 0.849 -6.899 -2.168 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.212 -7.564 0.733 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.059 -8.598 -0.401 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.791 -6.695 -0.594 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.016 -5.995 0.813 1.00 0.00 H new ATOM 192 N THR A 16 -2.201 -6.955 -1.049 1.00 0.00 N ATOM 193 CA THR A 16 -3.536 -7.496 -1.272 1.00 0.00 C ATOM 194 C THR A 16 -3.876 -7.525 -2.757 1.00 0.00 C ATOM 195 O THR A 16 -4.519 -8.458 -3.239 1.00 0.00 O ATOM 196 CB THR A 16 -4.606 -6.676 -0.527 1.00 0.00 C ATOM 197 OG1 THR A 16 -4.459 -6.847 0.887 1.00 0.00 O ATOM 198 CG2 THR A 16 -6.004 -7.100 -0.952 1.00 0.00 C ATOM 0 H THR A 16 -2.174 -6.138 -0.439 1.00 0.00 H new ATOM 0 HA THR A 16 -3.534 -8.514 -0.883 1.00 0.00 H new ATOM 0 HB THR A 16 -4.469 -5.625 -0.781 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.142 -6.321 1.353 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.743 -6.508 -0.413 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.122 -6.941 -2.024 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.149 -8.156 -0.724 1.00 0.00 H new ATOM 206 N CYS A 17 -3.440 -6.499 -3.480 1.00 0.00 N ATOM 207 CA CYS A 17 -3.698 -6.406 -4.911 1.00 0.00 C ATOM 208 C CYS A 17 -2.411 -6.113 -5.678 1.00 0.00 C ATOM 209 O CYS A 17 -2.175 -6.669 -6.750 1.00 0.00 O ATOM 210 CB CYS A 17 -4.733 -5.316 -5.195 1.00 0.00 C ATOM 211 SG CYS A 17 -4.107 -3.620 -4.969 1.00 0.00 S ATOM 0 H CYS A 17 -2.905 -5.719 -3.097 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.090 -7.366 -5.247 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.090 -5.427 -6.219 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.591 -5.465 -4.540 1.00 0.00 H new ATOM 216 N GLY A 18 -1.582 -5.236 -5.120 1.00 0.00 N ATOM 217 CA GLY A 18 -0.330 -4.885 -5.764 1.00 0.00 C ATOM 218 C GLY A 18 -0.220 -3.400 -6.045 1.00 0.00 C ATOM 219 O GLY A 18 0.609 -2.973 -6.849 1.00 0.00 O ATOM 0 H GLY A 18 -1.755 -4.762 -4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.501 -5.194 -5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.239 -5.437 -6.700 1.00 0.00 H new ATOM 223 N ALA A 19 -1.060 -2.610 -5.384 1.00 0.00 N ATOM 224 CA ALA A 19 -1.053 -1.164 -5.567 1.00 0.00 C ATOM 225 C ALA A 19 0.200 -0.540 -4.961 1.00 0.00 C ATOM 226 O ALA A 19 1.054 -1.241 -4.419 1.00 0.00 O ATOM 227 CB ALA A 19 -2.301 -0.548 -4.953 1.00 0.00 C ATOM 0 H ALA A 19 -1.754 -2.947 -4.717 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.049 -0.958 -6.637 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.282 0.532 -5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.186 -0.963 -5.435 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.330 -0.771 -3.886 1.00 0.00 H new ATOM 233 N ARG A 20 0.303 0.782 -5.059 1.00 0.00 N ATOM 234 CA ARG A 20 1.453 1.500 -4.522 1.00 0.00 C ATOM 235 C ARG A 20 1.071 2.925 -4.133 1.00 0.00 C ATOM 236 O ARG A 20 0.084 3.471 -4.626 1.00 0.00 O ATOM 237 CB ARG A 20 2.588 1.527 -5.547 1.00 0.00 C ATOM 238 CG ARG A 20 3.331 0.206 -5.668 1.00 0.00 C ATOM 239 CD ARG A 20 4.341 0.237 -6.804 1.00 0.00 C ATOM 240 NE ARG A 20 3.725 0.610 -8.074 1.00 0.00 N ATOM 241 CZ ARG A 20 4.410 0.801 -9.196 1.00 0.00 C ATOM 242 NH1 ARG A 20 5.728 0.654 -9.205 1.00 0.00 N ATOM 243 NH2 ARG A 20 3.778 1.140 -10.312 1.00 0.00 N ATOM 0 H ARG A 20 -0.395 1.377 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 20 1.792 0.976 -3.628 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.180 1.795 -6.521 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.296 2.309 -5.272 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.843 -0.012 -4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.617 -0.600 -5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.134 0.945 -6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.807 -0.743 -6.901 1.00 0.00 H new ATOM 0 HE ARG A 20 2.713 0.731 -8.101 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.218 0.394 -8.349 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.252 0.801 -10.068 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.764 1.254 -10.309 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.306 1.286 -11.173 1.00 0.00 H new ATOM 257 N PHE A 21 1.859 3.522 -3.245 1.00 0.00 N ATOM 258 CA PHE A 21 1.603 4.883 -2.788 1.00 0.00 C ATOM 259 C PHE A 21 2.874 5.519 -2.232 1.00 0.00 C ATOM 260 O PHE A 21 3.817 4.822 -1.857 1.00 0.00 O ATOM 261 CB PHE A 21 0.508 4.887 -1.720 1.00 0.00 C ATOM 262 CG PHE A 21 -0.671 4.024 -2.067 1.00 0.00 C ATOM 263 CD1 PHE A 21 -0.572 2.643 -2.019 1.00 0.00 C ATOM 264 CD2 PHE A 21 -1.878 4.593 -2.439 1.00 0.00 C ATOM 265 CE1 PHE A 21 -1.656 1.846 -2.339 1.00 0.00 C ATOM 266 CE2 PHE A 21 -2.965 3.801 -2.759 1.00 0.00 C ATOM 267 CZ PHE A 21 -2.854 2.426 -2.708 1.00 0.00 C ATOM 0 H PHE A 21 2.680 3.085 -2.827 1.00 0.00 H new ATOM 0 HA PHE A 21 1.269 5.470 -3.644 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.932 4.546 -0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.166 5.910 -1.565 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.361 2.184 -1.729 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.971 5.668 -2.480 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.566 0.770 -2.300 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.900 4.258 -3.049 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.702 1.805 -2.956 1.00 0.00 H new ATOM 277 N VAL A 22 2.892 6.847 -2.184 1.00 0.00 N ATOM 278 CA VAL A 22 4.046 7.578 -1.674 1.00 0.00 C ATOM 279 C VAL A 22 4.057 7.593 -0.150 1.00 0.00 C ATOM 280 O VAL A 22 5.115 7.509 0.474 1.00 0.00 O ATOM 281 CB VAL A 22 4.065 9.028 -2.191 1.00 0.00 C ATOM 282 CG1 VAL A 22 2.669 9.629 -2.148 1.00 0.00 C ATOM 283 CG2 VAL A 22 5.042 9.869 -1.382 1.00 0.00 C ATOM 0 H VAL A 22 2.120 7.439 -2.492 1.00 0.00 H new ATOM 0 HA VAL A 22 4.934 7.060 -2.036 1.00 0.00 H new ATOM 0 HB VAL A 22 4.399 9.021 -3.228 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.703 10.654 -2.517 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.000 9.039 -2.774 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.303 9.625 -1.121 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.043 10.891 -1.761 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.740 9.871 -0.335 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.044 9.449 -1.470 1.00 0.00 H new ATOM 293 N GLN A 23 2.873 7.700 0.444 1.00 0.00 N ATOM 294 CA GLN A 23 2.746 7.726 1.896 1.00 0.00 C ATOM 295 C GLN A 23 1.860 6.586 2.387 1.00 0.00 C ATOM 296 O GLN A 23 0.868 6.237 1.746 1.00 0.00 O ATOM 297 CB GLN A 23 2.172 9.068 2.355 1.00 0.00 C ATOM 298 CG GLN A 23 3.225 10.148 2.544 1.00 0.00 C ATOM 299 CD GLN A 23 3.935 10.044 3.879 1.00 0.00 C ATOM 300 OE1 GLN A 23 4.128 8.950 4.409 1.00 0.00 O ATOM 301 NE2 GLN A 23 4.329 11.186 4.430 1.00 0.00 N ATOM 0 H GLN A 23 1.988 7.770 -0.058 1.00 0.00 H new ATOM 0 HA GLN A 23 3.740 7.598 2.324 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.440 9.410 1.623 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.639 8.923 3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.958 10.079 1.741 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.754 11.128 2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.148 12.070 3.955 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.813 11.179 5.328 1.00 0.00 H new ATOM 310 N VAL A 24 2.225 6.008 3.527 1.00 0.00 N ATOM 311 CA VAL A 24 1.463 4.907 4.103 1.00 0.00 C ATOM 312 C VAL A 24 0.009 5.305 4.332 1.00 0.00 C ATOM 313 O VAL A 24 -0.905 4.515 4.102 1.00 0.00 O ATOM 314 CB VAL A 24 2.072 4.441 5.439 1.00 0.00 C ATOM 315 CG1 VAL A 24 1.482 5.228 6.599 1.00 0.00 C ATOM 316 CG2 VAL A 24 1.855 2.948 5.632 1.00 0.00 C ATOM 0 H VAL A 24 3.043 6.284 4.070 1.00 0.00 H new ATOM 0 HA VAL A 24 1.504 4.086 3.387 1.00 0.00 H new ATOM 0 HB VAL A 24 3.145 4.628 5.413 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.924 4.885 7.534 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.695 6.289 6.465 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.403 5.076 6.631 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.292 2.637 6.581 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.786 2.733 5.636 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.331 2.403 4.817 1.00 0.00 H new ATOM 326 N ALA A 25 -0.196 6.537 4.787 1.00 0.00 N ATOM 327 CA ALA A 25 -1.539 7.042 5.045 1.00 0.00 C ATOM 328 C ALA A 25 -2.462 6.776 3.861 1.00 0.00 C ATOM 329 O ALA A 25 -3.673 6.624 4.027 1.00 0.00 O ATOM 330 CB ALA A 25 -1.492 8.530 5.357 1.00 0.00 C ATOM 0 H ALA A 25 0.551 7.203 4.984 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.940 6.513 5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.502 8.894 5.548 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.873 8.698 6.239 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.067 9.066 4.509 1.00 0.00 H new ATOM 336 N HIS A 26 -1.883 6.721 2.666 1.00 0.00 N ATOM 337 CA HIS A 26 -2.655 6.474 1.453 1.00 0.00 C ATOM 338 C HIS A 26 -2.886 4.979 1.252 1.00 0.00 C ATOM 339 O HIS A 26 -4.019 4.536 1.057 1.00 0.00 O ATOM 340 CB HIS A 26 -1.936 7.059 0.237 1.00 0.00 C ATOM 341 CG HIS A 26 -1.430 8.451 0.454 1.00 0.00 C ATOM 342 ND1 HIS A 26 -0.776 9.174 -0.522 1.00 0.00 N ATOM 343 CD2 HIS A 26 -1.486 9.255 1.542 1.00 0.00 C ATOM 344 CE1 HIS A 26 -0.450 10.362 -0.042 1.00 0.00 C ATOM 345 NE2 HIS A 26 -0.870 10.436 1.208 1.00 0.00 N ATOM 0 H HIS A 26 -0.882 6.844 2.511 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.623 6.962 1.562 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.098 6.413 -0.025 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.618 7.057 -0.614 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.932 9.013 2.495 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.071 11.140 -0.581 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.755 11.240 1.825 1.00 0.00 H new ATOM 353 N LEU A 27 -1.807 4.207 1.300 1.00 0.00 N ATOM 354 CA LEU A 27 -1.891 2.761 1.122 1.00 0.00 C ATOM 355 C LEU A 27 -2.780 2.132 2.191 1.00 0.00 C ATOM 356 O LEU A 27 -3.736 1.423 1.878 1.00 0.00 O ATOM 357 CB LEU A 27 -0.495 2.139 1.173 1.00 0.00 C ATOM 358 CG LEU A 27 -0.441 0.629 1.408 1.00 0.00 C ATOM 359 CD1 LEU A 27 -1.181 -0.110 0.303 1.00 0.00 C ATOM 360 CD2 LEU A 27 1.002 0.154 1.496 1.00 0.00 C ATOM 0 H LEU A 27 -0.863 4.558 1.461 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.334 2.565 0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.013 2.359 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.071 2.630 1.965 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.933 0.410 2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.132 -1.183 0.487 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.223 0.208 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.719 0.115 -0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.021 -0.923 1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.519 0.386 0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.501 0.659 2.323 1.00 0.00 H new ATOM 372 N ARG A 28 -2.458 2.399 3.452 1.00 0.00 N ATOM 373 CA ARG A 28 -3.228 1.860 4.567 1.00 0.00 C ATOM 374 C ARG A 28 -4.696 2.261 4.459 1.00 0.00 C ATOM 375 O ARG A 28 -5.570 1.617 5.038 1.00 0.00 O ATOM 376 CB ARG A 28 -2.651 2.350 5.897 1.00 0.00 C ATOM 377 CG ARG A 28 -3.024 3.786 6.230 1.00 0.00 C ATOM 378 CD ARG A 28 -2.414 4.227 7.551 1.00 0.00 C ATOM 379 NE ARG A 28 -3.075 5.413 8.090 1.00 0.00 N ATOM 380 CZ ARG A 28 -2.886 5.861 9.326 1.00 0.00 C ATOM 381 NH1 ARG A 28 -2.060 5.227 10.146 1.00 0.00 N ATOM 382 NH2 ARG A 28 -3.524 6.947 9.744 1.00 0.00 N ATOM 0 H ARG A 28 -1.670 2.985 3.727 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.163 0.773 4.529 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.000 1.698 6.697 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.565 2.263 5.866 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.683 4.446 5.432 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.109 3.879 6.280 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.485 3.413 8.273 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.354 4.436 7.409 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.716 5.925 7.484 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.567 4.392 9.828 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.917 5.574 11.095 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.160 7.438 9.116 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.378 7.290 10.693 1.00 0.00 H new ATOM 396 N ALA A 29 -4.959 3.329 3.713 1.00 0.00 N ATOM 397 CA ALA A 29 -6.320 3.815 3.527 1.00 0.00 C ATOM 398 C ALA A 29 -6.967 3.181 2.301 1.00 0.00 C ATOM 399 O ALA A 29 -8.179 3.276 2.106 1.00 0.00 O ATOM 400 CB ALA A 29 -6.328 5.332 3.405 1.00 0.00 C ATOM 0 H ALA A 29 -4.247 3.874 3.228 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.903 3.529 4.402 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.351 5.680 3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.914 5.772 4.312 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.724 5.631 2.549 1.00 0.00 H new ATOM 406 N HIS A 30 -6.150 2.534 1.475 1.00 0.00 N ATOM 407 CA HIS A 30 -6.644 1.884 0.266 1.00 0.00 C ATOM 408 C HIS A 30 -6.825 0.385 0.490 1.00 0.00 C ATOM 409 O HIS A 30 -7.737 -0.230 -0.063 1.00 0.00 O ATOM 410 CB HIS A 30 -5.681 2.124 -0.897 1.00 0.00 C ATOM 411 CG HIS A 30 -5.713 1.045 -1.935 1.00 0.00 C ATOM 412 ND1 HIS A 30 -6.451 1.139 -3.096 1.00 0.00 N ATOM 413 CD2 HIS A 30 -5.092 -0.157 -1.982 1.00 0.00 C ATOM 414 CE1 HIS A 30 -6.283 0.041 -3.812 1.00 0.00 C ATOM 415 NE2 HIS A 30 -5.463 -0.761 -3.158 1.00 0.00 N ATOM 0 H HIS A 30 -5.144 2.446 1.621 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.614 2.317 0.021 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.924 3.077 -1.368 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.667 2.211 -0.506 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.035 1.932 -3.361 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.428 -0.565 -1.234 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.739 -0.165 -4.769 1.00 0.00 H new ATOM 423 N VAL A 31 -5.950 -0.196 1.305 1.00 0.00 N ATOM 424 CA VAL A 31 -6.013 -1.622 1.602 1.00 0.00 C ATOM 425 C VAL A 31 -7.313 -1.977 2.316 1.00 0.00 C ATOM 426 O VAL A 31 -7.725 -3.138 2.338 1.00 0.00 O ATOM 427 CB VAL A 31 -4.824 -2.067 2.474 1.00 0.00 C ATOM 428 CG1 VAL A 31 -3.659 -2.510 1.602 1.00 0.00 C ATOM 429 CG2 VAL A 31 -4.402 -0.946 3.412 1.00 0.00 C ATOM 0 H VAL A 31 -5.190 0.299 1.771 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.970 -2.146 0.647 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.138 -2.917 3.079 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.828 -2.821 2.235 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.971 -3.346 0.976 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.342 -1.681 0.969 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.561 -1.278 4.020 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.106 -0.075 2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.237 -0.681 4.061 1.00 0.00 H new ATOM 439 N LEU A 32 -7.955 -0.971 2.898 1.00 0.00 N ATOM 440 CA LEU A 32 -9.210 -1.176 3.613 1.00 0.00 C ATOM 441 C LEU A 32 -10.331 -1.554 2.650 1.00 0.00 C ATOM 442 O LEU A 32 -11.354 -2.105 3.057 1.00 0.00 O ATOM 443 CB LEU A 32 -9.592 0.087 4.387 1.00 0.00 C ATOM 444 CG LEU A 32 -8.502 0.683 5.279 1.00 0.00 C ATOM 445 CD1 LEU A 32 -8.967 1.999 5.883 1.00 0.00 C ATOM 446 CD2 LEU A 32 -8.111 -0.300 6.372 1.00 0.00 C ATOM 0 H LEU A 32 -7.628 -0.005 2.889 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.068 -1.997 4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.904 0.847 3.671 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.458 -0.140 5.008 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.623 0.880 4.665 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.178 2.408 6.515 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.196 2.705 5.085 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.861 1.828 6.483 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.334 0.141 6.997 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.983 -0.529 6.984 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.735 -1.217 5.919 1.00 0.00 H new ATOM 458 N ILE A 33 -10.130 -1.255 1.371 1.00 0.00 N ATOM 459 CA ILE A 33 -11.122 -1.566 0.349 1.00 0.00 C ATOM 460 C ILE A 33 -11.403 -3.064 0.294 1.00 0.00 C ATOM 461 O ILE A 33 -12.557 -3.487 0.211 1.00 0.00 O ATOM 462 CB ILE A 33 -10.665 -1.090 -1.043 1.00 0.00 C ATOM 463 CG1 ILE A 33 -9.488 -1.934 -1.534 1.00 0.00 C ATOM 464 CG2 ILE A 33 -10.286 0.383 -1.000 1.00 0.00 C ATOM 465 CD1 ILE A 33 -8.792 -1.354 -2.746 1.00 0.00 C ATOM 0 H ILE A 33 -9.289 -0.798 1.018 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.034 -1.037 0.624 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.492 -1.213 -1.742 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.765 -2.039 -0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.845 -2.935 -1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.965 0.705 -1.991 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.149 0.972 -0.689 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.472 0.529 -0.290 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.968 -2.005 -3.039 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.502 -1.274 -3.570 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.404 -0.364 -2.504 1.00 0.00 H new ATOM 477 N HIS A 34 -10.342 -3.862 0.343 1.00 0.00 N ATOM 478 CA HIS A 34 -10.474 -5.314 0.301 1.00 0.00 C ATOM 479 C HIS A 34 -10.925 -5.857 1.654 1.00 0.00 C ATOM 480 O HIS A 34 -11.842 -6.675 1.733 1.00 0.00 O ATOM 481 CB HIS A 34 -9.147 -5.957 -0.104 1.00 0.00 C ATOM 482 CG HIS A 34 -8.401 -5.185 -1.147 1.00 0.00 C ATOM 483 ND1 HIS A 34 -8.638 -5.323 -2.499 1.00 0.00 N ATOM 484 CD2 HIS A 34 -7.419 -4.260 -1.032 1.00 0.00 C ATOM 485 CE1 HIS A 34 -7.833 -4.518 -3.169 1.00 0.00 C ATOM 486 NE2 HIS A 34 -7.083 -3.862 -2.302 1.00 0.00 N ATOM 0 H HIS A 34 -9.381 -3.528 0.412 1.00 0.00 H new ATOM 0 HA HIS A 34 -11.231 -5.564 -0.442 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.518 -6.059 0.780 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.339 -6.963 -0.477 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -9.327 -5.949 -2.916 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.981 -3.902 -0.112 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.795 -4.414 -4.243 1.00 0.00 H new ATOM 494 N THR A 35 -10.273 -5.398 2.718 1.00 0.00 N ATOM 495 CA THR A 35 -10.604 -5.839 4.067 1.00 0.00 C ATOM 496 C THR A 35 -11.770 -5.038 4.636 1.00 0.00 C ATOM 497 O THR A 35 -11.753 -4.642 5.800 1.00 0.00 O ATOM 498 CB THR A 35 -9.396 -5.709 5.013 1.00 0.00 C ATOM 499 OG1 THR A 35 -9.721 -6.248 6.299 1.00 0.00 O ATOM 500 CG2 THR A 35 -8.977 -4.254 5.159 1.00 0.00 C ATOM 0 H THR A 35 -9.512 -4.720 2.671 1.00 0.00 H new ATOM 0 HA THR A 35 -10.888 -6.889 3.996 1.00 0.00 H new ATOM 0 HB THR A 35 -8.565 -6.269 4.584 1.00 0.00 H new ATOM 0 HG1 THR A 35 -10.522 -5.803 6.647 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.122 -4.187 5.832 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.702 -3.855 4.183 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.806 -3.676 5.567 1.00 0.00 H new ATOM 508 N GLY A 36 -12.782 -4.804 3.806 1.00 0.00 N ATOM 509 CA GLY A 36 -13.943 -4.052 4.246 1.00 0.00 C ATOM 510 C GLY A 36 -14.473 -3.123 3.172 1.00 0.00 C ATOM 511 O GLY A 36 -14.228 -1.918 3.207 1.00 0.00 O ATOM 0 H GLY A 36 -12.819 -5.121 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -14.730 -4.745 4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.681 -3.469 5.129 1.00 0.00 H new ATOM 515 N SER A 37 -15.201 -3.686 2.212 1.00 0.00 N ATOM 516 CA SER A 37 -15.763 -2.901 1.119 1.00 0.00 C ATOM 517 C SER A 37 -17.220 -2.548 1.397 1.00 0.00 C ATOM 518 O SER A 37 -18.130 -3.300 1.051 1.00 0.00 O ATOM 519 CB SER A 37 -15.655 -3.672 -0.198 1.00 0.00 C ATOM 520 OG SER A 37 -15.882 -2.820 -1.308 1.00 0.00 O ATOM 0 H SER A 37 -15.415 -4.682 2.169 1.00 0.00 H new ATOM 0 HA SER A 37 -15.193 -1.976 1.038 1.00 0.00 H new ATOM 0 HB2 SER A 37 -14.666 -4.124 -0.279 1.00 0.00 H new ATOM 0 HB3 SER A 37 -16.379 -4.487 -0.207 1.00 0.00 H new ATOM 0 HG SER A 37 -15.806 -3.336 -2.138 1.00 0.00 H new ATOM 526 N GLY A 38 -17.434 -1.396 2.027 1.00 0.00 N ATOM 527 CA GLY A 38 -18.782 -0.962 2.342 1.00 0.00 C ATOM 528 C GLY A 38 -19.526 -0.450 1.124 1.00 0.00 C ATOM 529 O GLY A 38 -19.199 -0.784 -0.015 1.00 0.00 O ATOM 0 H GLY A 38 -16.697 -0.756 2.324 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -19.335 -1.793 2.779 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -18.740 -0.176 3.096 1.00 0.00 H new ATOM 533 N PRO A 39 -20.554 0.379 1.359 1.00 0.00 N ATOM 534 CA PRO A 39 -21.368 0.954 0.284 1.00 0.00 C ATOM 535 C PRO A 39 -20.600 1.982 -0.539 1.00 0.00 C ATOM 536 O PRO A 39 -20.112 2.979 -0.007 1.00 0.00 O ATOM 537 CB PRO A 39 -22.522 1.624 1.034 1.00 0.00 C ATOM 538 CG PRO A 39 -21.973 1.925 2.386 1.00 0.00 C ATOM 539 CD PRO A 39 -20.999 0.820 2.692 1.00 0.00 C ATOM 0 HA PRO A 39 -21.688 0.198 -0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -22.848 2.533 0.528 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -23.388 0.966 1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -21.478 2.896 2.399 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -22.768 1.962 3.131 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -20.165 1.176 3.297 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -21.472 0.009 3.246 1.00 0.00 H new ATOM 547 N SER A 40 -20.495 1.732 -1.841 1.00 0.00 N ATOM 548 CA SER A 40 -19.783 2.635 -2.737 1.00 0.00 C ATOM 549 C SER A 40 -20.671 3.805 -3.148 1.00 0.00 C ATOM 550 O SER A 40 -20.693 4.203 -4.313 1.00 0.00 O ATOM 551 CB SER A 40 -19.306 1.881 -3.980 1.00 0.00 C ATOM 552 OG SER A 40 -18.521 0.756 -3.624 1.00 0.00 O ATOM 0 H SER A 40 -20.894 0.912 -2.298 1.00 0.00 H new ATOM 0 HA SER A 40 -18.917 3.029 -2.204 1.00 0.00 H new ATOM 0 HB2 SER A 40 -20.167 1.557 -4.565 1.00 0.00 H new ATOM 0 HB3 SER A 40 -18.723 2.550 -4.613 1.00 0.00 H new ATOM 0 HG SER A 40 -18.230 0.290 -4.436 1.00 0.00 H new ATOM 558 N SER A 41 -21.402 4.352 -2.183 1.00 0.00 N ATOM 559 CA SER A 41 -22.296 5.475 -2.443 1.00 0.00 C ATOM 560 C SER A 41 -22.956 5.337 -3.812 1.00 0.00 C ATOM 561 O SER A 41 -23.080 6.310 -4.554 1.00 0.00 O ATOM 562 CB SER A 41 -21.526 6.795 -2.366 1.00 0.00 C ATOM 563 OG SER A 41 -22.394 7.875 -2.070 1.00 0.00 O ATOM 0 H SER A 41 -21.393 4.036 -1.213 1.00 0.00 H new ATOM 0 HA SER A 41 -23.075 5.472 -1.681 1.00 0.00 H new ATOM 0 HB2 SER A 41 -20.753 6.725 -1.600 1.00 0.00 H new ATOM 0 HB3 SER A 41 -21.020 6.980 -3.313 1.00 0.00 H new ATOM 0 HG SER A 41 -21.878 8.707 -2.025 1.00 0.00 H new ATOM 569 N GLY A 42 -23.379 4.120 -4.138 1.00 0.00 N ATOM 570 CA GLY A 42 -24.022 3.875 -5.416 1.00 0.00 C ATOM 571 C GLY A 42 -25.126 2.841 -5.321 1.00 0.00 C ATOM 572 O GLY A 42 -25.373 2.327 -4.232 1.00 0.00 O ATOM 0 H GLY A 42 -23.288 3.299 -3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -24.435 4.809 -5.796 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -23.276 3.540 -6.136 1.00 0.00 H new TER 576 GLY A 42 HETATM 577 ZN ZN A 201 -5.003 -3.025 -2.907 1.00 0.00 ZN