USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 -58:sc= 0.504 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00128 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 ASN : amide:sc= -0.482 X(o=-0.48,f=-0.97) USER MOD Single : A 16 LYS NZ :NH3+ -109:sc= 0.059 (180deg=-0.0427) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.23 X(o=-0.23,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -143:sc= -0.588 (180deg=-1.99!) 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 6.926 -25.539 6.338 1.00 0.00 N ATOM 2 CA GLY A 1 5.847 -25.239 7.261 1.00 0.00 C ATOM 3 C GLY A 1 5.986 -25.982 8.575 1.00 0.00 C ATOM 4 O GLY A 1 6.152 -27.201 8.592 1.00 0.00 O ATOM 0 H1 GLY A 1 6.786 -25.007 5.455 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.834 -25.267 6.766 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.932 -26.558 6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.825 -24.166 7.454 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.895 -25.499 6.799 1.00 0.00 H new ATOM 8 N SER A 2 5.919 -25.245 9.679 1.00 0.00 N ATOM 9 CA SER A 2 6.044 -25.840 11.005 1.00 0.00 C ATOM 10 C SER A 2 4.807 -25.550 11.849 1.00 0.00 C ATOM 11 O SER A 2 4.782 -24.596 12.626 1.00 0.00 O ATOM 12 CB SER A 2 7.293 -25.309 11.710 1.00 0.00 C ATOM 13 OG SER A 2 7.665 -26.148 12.790 1.00 0.00 O ATOM 0 H SER A 2 5.779 -24.235 9.682 1.00 0.00 H new ATOM 0 HA SER A 2 6.135 -26.919 10.885 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.115 -25.242 10.998 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.106 -24.300 12.077 1.00 0.00 H new ATOM 0 HG SER A 2 8.467 -25.788 13.223 1.00 0.00 H new ATOM 19 N SER A 3 3.782 -26.381 11.691 1.00 0.00 N ATOM 20 CA SER A 3 2.539 -26.213 12.435 1.00 0.00 C ATOM 21 C SER A 3 2.032 -24.778 12.328 1.00 0.00 C ATOM 22 O SER A 3 1.571 -24.196 13.309 1.00 0.00 O ATOM 23 CB SER A 3 2.746 -26.585 13.905 1.00 0.00 C ATOM 24 OG SER A 3 1.517 -26.582 14.609 1.00 0.00 O ATOM 0 H SER A 3 3.788 -27.178 11.054 1.00 0.00 H new ATOM 0 HA SER A 3 1.792 -26.877 12.001 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.205 -27.571 13.973 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.436 -25.880 14.368 1.00 0.00 H new ATOM 0 HG SER A 3 1.103 -25.696 14.541 1.00 0.00 H new ATOM 30 N GLY A 4 2.122 -24.213 11.128 1.00 0.00 N ATOM 31 CA GLY A 4 1.669 -22.851 10.914 1.00 0.00 C ATOM 32 C GLY A 4 2.687 -21.823 11.369 1.00 0.00 C ATOM 33 O GLY A 4 2.957 -21.694 12.563 1.00 0.00 O ATOM 0 H GLY A 4 2.500 -24.674 10.300 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.457 -22.704 9.855 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.734 -22.694 11.451 1.00 0.00 H new ATOM 37 N SER A 5 3.254 -21.091 10.415 1.00 0.00 N ATOM 38 CA SER A 5 4.251 -20.073 10.724 1.00 0.00 C ATOM 39 C SER A 5 3.587 -18.798 11.233 1.00 0.00 C ATOM 40 O SER A 5 3.901 -18.312 12.319 1.00 0.00 O ATOM 41 CB SER A 5 5.095 -19.763 9.486 1.00 0.00 C ATOM 42 OG SER A 5 6.306 -19.120 9.842 1.00 0.00 O ATOM 0 H SER A 5 3.040 -21.184 9.422 1.00 0.00 H new ATOM 0 HA SER A 5 4.899 -20.462 11.509 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.314 -20.687 8.951 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.528 -19.127 8.806 1.00 0.00 H new ATOM 0 HG SER A 5 6.828 -18.934 9.033 1.00 0.00 H new ATOM 48 N SER A 6 2.666 -18.261 10.439 1.00 0.00 N ATOM 49 CA SER A 6 1.958 -17.039 10.806 1.00 0.00 C ATOM 50 C SER A 6 0.710 -16.856 9.948 1.00 0.00 C ATOM 51 O SER A 6 0.584 -17.454 8.880 1.00 0.00 O ATOM 52 CB SER A 6 2.879 -15.827 10.654 1.00 0.00 C ATOM 53 OG SER A 6 3.362 -15.716 9.327 1.00 0.00 O ATOM 0 H SER A 6 2.392 -18.652 9.538 1.00 0.00 H new ATOM 0 HA SER A 6 1.651 -17.124 11.848 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.339 -14.920 10.925 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.719 -15.916 11.344 1.00 0.00 H new ATOM 0 HG SER A 6 3.947 -14.933 9.256 1.00 0.00 H new ATOM 59 N GLY A 7 -0.210 -16.023 10.424 1.00 0.00 N ATOM 60 CA GLY A 7 -1.437 -15.774 9.689 1.00 0.00 C ATOM 61 C GLY A 7 -1.704 -14.295 9.491 1.00 0.00 C ATOM 62 O GLY A 7 -2.692 -13.762 9.998 1.00 0.00 O ATOM 0 H GLY A 7 -0.128 -15.516 11.305 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.380 -16.263 8.717 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.274 -16.223 10.223 1.00 0.00 H new ATOM 66 N THR A 8 -0.822 -13.629 8.753 1.00 0.00 N ATOM 67 CA THR A 8 -0.966 -12.203 8.491 1.00 0.00 C ATOM 68 C THR A 8 -2.392 -11.861 8.076 1.00 0.00 C ATOM 69 O THR A 8 -2.880 -12.332 7.049 1.00 0.00 O ATOM 70 CB THR A 8 0.004 -11.732 7.391 1.00 0.00 C ATOM 71 OG1 THR A 8 1.327 -12.204 7.670 1.00 0.00 O ATOM 72 CG2 THR A 8 0.012 -10.214 7.289 1.00 0.00 C ATOM 0 H THR A 8 0.000 -14.055 8.326 1.00 0.00 H new ATOM 0 HA THR A 8 -0.727 -11.686 9.420 1.00 0.00 H new ATOM 0 HB THR A 8 -0.334 -12.142 6.439 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.937 -11.902 6.965 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.704 -9.906 6.506 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.990 -9.860 7.047 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.328 -9.787 8.241 1.00 0.00 H new ATOM 80 N GLY A 9 -3.057 -11.037 8.881 1.00 0.00 N ATOM 81 CA GLY A 9 -4.422 -10.646 8.579 1.00 0.00 C ATOM 82 C GLY A 9 -4.594 -10.209 7.138 1.00 0.00 C ATOM 83 O GLY A 9 -3.826 -9.388 6.637 1.00 0.00 O ATOM 0 H GLY A 9 -2.675 -10.634 9.736 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.090 -11.482 8.784 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.718 -9.832 9.240 1.00 0.00 H new ATOM 87 N GLU A 10 -5.604 -10.758 6.470 1.00 0.00 N ATOM 88 CA GLU A 10 -5.872 -10.421 5.077 1.00 0.00 C ATOM 89 C GLU A 10 -6.392 -8.991 4.954 1.00 0.00 C ATOM 90 O GLU A 10 -7.423 -8.642 5.529 1.00 0.00 O ATOM 91 CB GLU A 10 -6.886 -11.398 4.479 1.00 0.00 C ATOM 92 CG GLU A 10 -6.936 -11.369 2.960 1.00 0.00 C ATOM 93 CD GLU A 10 -5.729 -12.032 2.325 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.736 -13.274 2.192 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.779 -11.309 1.959 1.00 0.00 O ATOM 0 H GLU A 10 -6.250 -11.438 6.871 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.936 -10.497 4.524 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.642 -12.408 4.807 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.876 -11.166 4.871 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.842 -11.870 2.620 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.998 -10.335 2.622 1.00 0.00 H new ATOM 102 N LYS A 11 -5.670 -8.168 4.202 1.00 0.00 N ATOM 103 CA LYS A 11 -6.056 -6.777 4.001 1.00 0.00 C ATOM 104 C LYS A 11 -6.472 -6.531 2.554 1.00 0.00 C ATOM 105 O LYS A 11 -5.910 -7.098 1.617 1.00 0.00 O ATOM 106 CB LYS A 11 -4.901 -5.846 4.376 1.00 0.00 C ATOM 107 CG LYS A 11 -4.829 -5.534 5.861 1.00 0.00 C ATOM 108 CD LYS A 11 -3.466 -4.985 6.250 1.00 0.00 C ATOM 109 CE LYS A 11 -3.505 -4.313 7.614 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.191 -3.712 7.973 1.00 0.00 N ATOM 0 H LYS A 11 -4.813 -8.441 3.721 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.909 -6.566 4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.962 -6.302 4.063 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.003 -4.913 3.822 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.601 -4.810 6.119 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.035 -6.438 6.434 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.736 -5.795 6.263 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.133 -4.268 5.499 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.271 -3.538 7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.789 -5.044 8.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.258 -3.264 8.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.464 -4.455 7.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.931 -2.996 7.264 1.00 0.00 H new ATOM 124 N PRO A 12 -7.478 -5.664 2.366 1.00 0.00 N ATOM 125 CA PRO A 12 -7.989 -5.321 1.035 1.00 0.00 C ATOM 126 C PRO A 12 -6.995 -4.494 0.227 1.00 0.00 C ATOM 127 O PRO A 12 -6.795 -4.736 -0.963 1.00 0.00 O ATOM 128 CB PRO A 12 -9.245 -4.501 1.338 1.00 0.00 C ATOM 129 CG PRO A 12 -9.006 -3.928 2.693 1.00 0.00 C ATOM 130 CD PRO A 12 -8.193 -4.950 3.437 1.00 0.00 C ATOM 0 HA PRO A 12 -8.178 -6.208 0.430 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.393 -3.716 0.597 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.138 -5.125 1.324 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.474 -2.979 2.627 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.948 -3.731 3.205 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.502 -4.481 4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.826 -5.623 4.015 1.00 0.00 H new ATOM 138 N TYR A 13 -6.374 -3.519 0.882 1.00 0.00 N ATOM 139 CA TYR A 13 -5.402 -2.655 0.223 1.00 0.00 C ATOM 140 C TYR A 13 -4.002 -3.260 0.290 1.00 0.00 C ATOM 141 O TYR A 13 -3.521 -3.620 1.363 1.00 0.00 O ATOM 142 CB TYR A 13 -5.401 -1.268 0.868 1.00 0.00 C ATOM 143 CG TYR A 13 -6.782 -0.670 1.018 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.338 0.105 0.007 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.530 -0.880 2.170 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.599 0.654 0.141 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.792 -0.336 2.311 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.322 0.431 1.294 1.00 0.00 C ATOM 149 OH TYR A 13 -10.578 0.975 1.430 1.00 0.00 O ATOM 0 H TYR A 13 -6.526 -3.307 1.868 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.689 -2.561 -0.824 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.934 -1.334 1.851 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.787 -0.597 0.267 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.775 0.281 -0.898 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.118 -1.479 2.969 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.016 1.255 -0.653 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.361 -0.510 3.212 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.952 0.722 2.300 1.00 0.00 H new ATOM 159 N ASN A 14 -3.355 -3.367 -0.866 1.00 0.00 N ATOM 160 CA ASN A 14 -2.011 -3.927 -0.941 1.00 0.00 C ATOM 161 C ASN A 14 -1.165 -3.176 -1.965 1.00 0.00 C ATOM 162 O ASN A 14 -1.452 -3.201 -3.162 1.00 0.00 O ATOM 163 CB ASN A 14 -2.074 -5.412 -1.305 1.00 0.00 C ATOM 164 CG ASN A 14 -3.128 -6.158 -0.510 1.00 0.00 C ATOM 165 OD1 ASN A 14 -3.069 -6.216 0.719 1.00 0.00 O ATOM 166 ND2 ASN A 14 -4.100 -6.733 -1.209 1.00 0.00 N ATOM 0 H ASN A 14 -3.740 -3.073 -1.764 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.544 -3.819 0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.286 -5.514 -2.369 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.100 -5.868 -1.129 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.838 -7.248 -0.729 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.109 -6.659 -2.226 1.00 0.00 H new ATOM 173 N CYS A 15 -0.120 -2.510 -1.486 1.00 0.00 N ATOM 174 CA CYS A 15 0.770 -1.752 -2.358 1.00 0.00 C ATOM 175 C CYS A 15 1.315 -2.634 -3.477 1.00 0.00 C ATOM 176 O CYS A 15 1.587 -3.817 -3.274 1.00 0.00 O ATOM 177 CB CYS A 15 1.927 -1.160 -1.550 1.00 0.00 C ATOM 178 SG CYS A 15 3.123 -0.216 -2.548 1.00 0.00 S ATOM 0 H CYS A 15 0.132 -2.480 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 15 0.196 -0.941 -2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.520 -0.508 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.452 -1.968 -1.041 1.00 0.00 H new ATOM 183 N LYS A 16 1.473 -2.049 -4.660 1.00 0.00 N ATOM 184 CA LYS A 16 1.987 -2.779 -5.813 1.00 0.00 C ATOM 185 C LYS A 16 3.472 -2.497 -6.016 1.00 0.00 C ATOM 186 O LYS A 16 4.195 -3.315 -6.585 1.00 0.00 O ATOM 187 CB LYS A 16 1.207 -2.397 -7.073 1.00 0.00 C ATOM 188 CG LYS A 16 -0.257 -2.797 -7.026 1.00 0.00 C ATOM 189 CD LYS A 16 -0.442 -4.275 -7.327 1.00 0.00 C ATOM 190 CE LYS A 16 -1.891 -4.702 -7.153 1.00 0.00 C ATOM 191 NZ LYS A 16 -2.287 -4.751 -5.718 1.00 0.00 N ATOM 0 H LYS A 16 1.252 -1.071 -4.845 1.00 0.00 H new ATOM 0 HA LYS A 16 1.860 -3.845 -5.624 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.276 -1.319 -7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.676 -2.867 -7.937 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.665 -2.572 -6.041 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.820 -2.205 -7.747 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.120 -4.483 -8.348 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.194 -4.864 -6.666 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.541 -4.007 -7.685 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.037 -5.684 -7.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.406 -5.742 -5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.548 -4.305 -5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.184 -4.241 -5.588 1.00 0.00 H new ATOM 205 N GLU A 17 3.920 -1.337 -5.546 1.00 0.00 N ATOM 206 CA GLU A 17 5.320 -0.950 -5.677 1.00 0.00 C ATOM 207 C GLU A 17 6.226 -1.927 -4.933 1.00 0.00 C ATOM 208 O GLU A 17 7.048 -2.615 -5.540 1.00 0.00 O ATOM 209 CB GLU A 17 5.532 0.468 -5.143 1.00 0.00 C ATOM 210 CG GLU A 17 5.116 1.555 -6.121 1.00 0.00 C ATOM 211 CD GLU A 17 5.971 1.572 -7.373 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.159 1.194 -7.285 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.454 1.962 -8.440 1.00 0.00 O ATOM 0 H GLU A 17 3.335 -0.650 -5.072 1.00 0.00 H new ATOM 0 HA GLU A 17 5.580 -0.974 -6.735 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.967 0.587 -4.218 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.585 0.599 -4.893 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.073 1.407 -6.400 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.180 2.525 -5.629 1.00 0.00 H new ATOM 220 N CYS A 18 6.071 -1.981 -3.615 1.00 0.00 N ATOM 221 CA CYS A 18 6.875 -2.871 -2.786 1.00 0.00 C ATOM 222 C CYS A 18 6.155 -4.196 -2.554 1.00 0.00 C ATOM 223 O CYS A 18 6.764 -5.264 -2.610 1.00 0.00 O ATOM 224 CB CYS A 18 7.189 -2.207 -1.443 1.00 0.00 C ATOM 225 SG CYS A 18 5.714 -1.781 -0.462 1.00 0.00 S ATOM 0 H CYS A 18 5.396 -1.419 -3.097 1.00 0.00 H new ATOM 0 HA CYS A 18 7.809 -3.072 -3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.821 -2.876 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.766 -1.300 -1.624 1.00 0.00 H new ATOM 230 N GLY A 19 4.854 -4.119 -2.294 1.00 0.00 N ATOM 231 CA GLY A 19 4.072 -5.319 -2.058 1.00 0.00 C ATOM 232 C GLY A 19 3.608 -5.435 -0.619 1.00 0.00 C ATOM 233 O GLY A 19 3.467 -6.538 -0.092 1.00 0.00 O ATOM 0 H GLY A 19 4.327 -3.247 -2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.204 -5.319 -2.717 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.668 -6.194 -2.316 1.00 0.00 H new ATOM 237 N LYS A 20 3.372 -4.293 0.018 1.00 0.00 N ATOM 238 CA LYS A 20 2.922 -4.270 1.405 1.00 0.00 C ATOM 239 C LYS A 20 1.400 -4.333 1.484 1.00 0.00 C ATOM 240 O LYS A 20 0.718 -4.408 0.462 1.00 0.00 O ATOM 241 CB LYS A 20 3.428 -3.008 2.106 1.00 0.00 C ATOM 242 CG LYS A 20 4.811 -3.162 2.714 1.00 0.00 C ATOM 243 CD LYS A 20 5.181 -1.963 3.571 1.00 0.00 C ATOM 244 CE LYS A 20 6.455 -2.215 4.362 1.00 0.00 C ATOM 245 NZ LYS A 20 7.668 -2.137 3.501 1.00 0.00 N ATOM 0 H LYS A 20 3.485 -3.371 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 20 3.331 -5.146 1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.445 -2.187 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.724 -2.732 2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.844 -4.067 3.320 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.547 -3.283 1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.313 -1.087 2.936 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.364 -1.739 4.257 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.533 -1.484 5.167 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.404 -3.199 4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.515 -2.315 4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.606 -2.852 2.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.731 -1.190 3.075 1.00 0.00 H new ATOM 259 N SER A 21 0.874 -4.301 2.705 1.00 0.00 N ATOM 260 CA SER A 21 -0.568 -4.357 2.917 1.00 0.00 C ATOM 261 C SER A 21 -1.038 -3.181 3.768 1.00 0.00 C ATOM 262 O SER A 21 -0.238 -2.524 4.435 1.00 0.00 O ATOM 263 CB SER A 21 -0.955 -5.675 3.590 1.00 0.00 C ATOM 264 OG SER A 21 -0.325 -5.807 4.853 1.00 0.00 O ATOM 0 H SER A 21 1.424 -4.237 3.561 1.00 0.00 H new ATOM 0 HA SER A 21 -1.056 -4.297 1.944 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.037 -5.720 3.713 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.672 -6.511 2.950 1.00 0.00 H new ATOM 0 HG SER A 21 -0.590 -6.657 5.263 1.00 0.00 H new ATOM 270 N PHE A 22 -2.341 -2.921 3.739 1.00 0.00 N ATOM 271 CA PHE A 22 -2.919 -1.824 4.506 1.00 0.00 C ATOM 272 C PHE A 22 -4.410 -2.049 4.738 1.00 0.00 C ATOM 273 O PHE A 22 -5.109 -2.582 3.877 1.00 0.00 O ATOM 274 CB PHE A 22 -2.698 -0.495 3.781 1.00 0.00 C ATOM 275 CG PHE A 22 -1.252 -0.194 3.507 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.623 -0.714 2.388 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.523 0.610 4.369 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.708 -0.439 2.134 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.808 0.888 4.120 1.00 0.00 C ATOM 280 CZ PHE A 22 1.423 0.364 3.001 1.00 0.00 C ATOM 0 H PHE A 22 -3.017 -3.455 3.192 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.420 -1.788 5.475 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.243 -0.510 2.837 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.121 0.311 4.380 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.178 -1.341 1.706 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.000 1.024 5.245 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.188 -0.852 1.259 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.366 1.514 4.800 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.462 0.582 2.804 1.00 0.00 H new ATOM 290 N ARG A 23 -4.889 -1.638 5.908 1.00 0.00 N ATOM 291 CA ARG A 23 -6.297 -1.796 6.254 1.00 0.00 C ATOM 292 C ARG A 23 -7.140 -0.697 5.615 1.00 0.00 C ATOM 293 O ARG A 23 -8.199 -0.965 5.046 1.00 0.00 O ATOM 294 CB ARG A 23 -6.475 -1.772 7.774 1.00 0.00 C ATOM 295 CG ARG A 23 -7.675 -2.569 8.258 1.00 0.00 C ATOM 296 CD ARG A 23 -8.945 -1.732 8.239 1.00 0.00 C ATOM 297 NE ARG A 23 -10.147 -2.560 8.259 1.00 0.00 N ATOM 298 CZ ARG A 23 -11.329 -2.130 8.687 1.00 0.00 C ATOM 299 NH1 ARG A 23 -11.466 -0.887 9.127 1.00 0.00 N ATOM 300 NH2 ARG A 23 -12.377 -2.943 8.674 1.00 0.00 N ATOM 0 H ARG A 23 -4.324 -1.194 6.631 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.635 -2.759 5.870 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.574 -2.167 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.579 -0.738 8.103 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.808 -3.448 7.627 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.490 -2.928 9.270 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.951 -1.063 9.100 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.952 -1.104 7.348 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.076 -3.521 7.926 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.663 -0.258 9.137 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.375 -0.559 9.455 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.276 -3.900 8.335 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.284 -2.611 9.003 1.00 0.00 H new ATOM 314 N TRP A 24 -6.665 0.539 5.714 1.00 0.00 N ATOM 315 CA TRP A 24 -7.376 1.679 5.146 1.00 0.00 C ATOM 316 C TRP A 24 -6.651 2.216 3.917 1.00 0.00 C ATOM 317 O TRP A 24 -5.436 2.066 3.788 1.00 0.00 O ATOM 318 CB TRP A 24 -7.525 2.786 6.190 1.00 0.00 C ATOM 319 CG TRP A 24 -8.540 2.473 7.247 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.316 2.354 8.589 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.938 2.238 7.050 1.00 0.00 C ATOM 322 NE1 TRP A 24 -9.491 2.059 9.238 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.501 1.983 8.315 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.770 2.219 5.927 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.856 1.712 8.486 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.115 1.950 6.098 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.647 1.700 7.370 1.00 0.00 C ATOM 0 H TRP A 24 -5.791 0.778 6.182 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.367 1.342 4.841 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.559 2.961 6.664 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.806 3.712 5.689 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.356 2.474 9.070 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.594 1.919 10.243 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.369 2.411 4.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.268 1.518 9.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.767 1.932 5.237 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.702 1.494 7.471 1.00 0.00 H new ATOM 338 N ALA A 25 -7.402 2.843 3.018 1.00 0.00 N ATOM 339 CA ALA A 25 -6.829 3.404 1.801 1.00 0.00 C ATOM 340 C ALA A 25 -5.822 4.503 2.124 1.00 0.00 C ATOM 341 O ALA A 25 -4.682 4.468 1.663 1.00 0.00 O ATOM 342 CB ALA A 25 -7.930 3.943 0.899 1.00 0.00 C ATOM 0 H ALA A 25 -8.409 2.975 3.110 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.302 2.607 1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.488 4.359 -0.006 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.610 3.134 0.632 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.482 4.722 1.424 1.00 0.00 H new ATOM 348 N SER A 26 -6.252 5.478 2.919 1.00 0.00 N ATOM 349 CA SER A 26 -5.390 6.590 3.300 1.00 0.00 C ATOM 350 C SER A 26 -4.050 6.082 3.827 1.00 0.00 C ATOM 351 O SER A 26 -2.998 6.647 3.525 1.00 0.00 O ATOM 352 CB SER A 26 -6.074 7.453 4.362 1.00 0.00 C ATOM 353 OG SER A 26 -6.496 6.668 5.463 1.00 0.00 O ATOM 0 H SER A 26 -7.192 5.520 3.312 1.00 0.00 H new ATOM 0 HA SER A 26 -5.207 7.196 2.413 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.386 8.226 4.705 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.933 7.962 3.924 1.00 0.00 H new ATOM 0 HG SER A 26 -6.928 7.243 6.128 1.00 0.00 H new ATOM 359 N CYS A 27 -4.098 5.014 4.614 1.00 0.00 N ATOM 360 CA CYS A 27 -2.890 4.429 5.184 1.00 0.00 C ATOM 361 C CYS A 27 -1.914 4.019 4.086 1.00 0.00 C ATOM 362 O CYS A 27 -0.699 4.160 4.236 1.00 0.00 O ATOM 363 CB CYS A 27 -3.243 3.218 6.049 1.00 0.00 C ATOM 364 SG CYS A 27 -3.822 3.639 7.709 1.00 0.00 S ATOM 0 H CYS A 27 -4.961 4.535 4.872 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.410 5.183 5.808 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.014 2.637 5.544 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.365 2.577 6.134 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.097 2.549 8.362 1.00 0.00 H new ATOM 370 N LEU A 28 -2.452 3.510 2.984 1.00 0.00 N ATOM 371 CA LEU A 28 -1.629 3.077 1.860 1.00 0.00 C ATOM 372 C LEU A 28 -1.114 4.275 1.069 1.00 0.00 C ATOM 373 O LEU A 28 0.041 4.301 0.642 1.00 0.00 O ATOM 374 CB LEU A 28 -2.430 2.151 0.943 1.00 0.00 C ATOM 375 CG LEU A 28 -1.923 2.029 -0.495 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.515 1.455 -0.517 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.866 1.165 -1.321 1.00 0.00 C ATOM 0 H LEU A 28 -3.455 3.387 2.844 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.772 2.532 2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.445 1.156 1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.461 2.503 0.915 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.894 3.025 -0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.171 1.375 -1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.154 2.111 0.039 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.518 0.466 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.490 1.089 -2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.926 0.169 -0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.858 1.617 -1.333 1.00 0.00 H new ATOM 389 N LEU A 29 -1.978 5.266 0.878 1.00 0.00 N ATOM 390 CA LEU A 29 -1.610 6.470 0.140 1.00 0.00 C ATOM 391 C LEU A 29 -0.411 7.158 0.784 1.00 0.00 C ATOM 392 O LEU A 29 0.517 7.585 0.096 1.00 0.00 O ATOM 393 CB LEU A 29 -2.794 7.436 0.078 1.00 0.00 C ATOM 394 CG LEU A 29 -2.457 8.892 -0.242 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.039 9.037 -1.697 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.642 9.795 0.067 1.00 0.00 C ATOM 0 H LEU A 29 -2.938 5.260 1.224 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.336 6.176 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.494 7.073 -0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.312 7.406 1.037 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.620 9.197 0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.803 10.081 -1.906 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.160 8.421 -1.886 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.854 8.713 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.383 10.828 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.498 9.490 -0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.894 9.715 1.124 1.00 0.00 H new ATOM 408 N LYS A 30 -0.435 7.262 2.108 1.00 0.00 N ATOM 409 CA LYS A 30 0.651 7.895 2.847 1.00 0.00 C ATOM 410 C LYS A 30 1.969 7.163 2.611 1.00 0.00 C ATOM 411 O LYS A 30 2.997 7.786 2.345 1.00 0.00 O ATOM 412 CB LYS A 30 0.331 7.920 4.343 1.00 0.00 C ATOM 413 CG LYS A 30 1.095 8.985 5.110 1.00 0.00 C ATOM 414 CD LYS A 30 0.449 10.352 4.962 1.00 0.00 C ATOM 415 CE LYS A 30 -0.760 10.499 5.873 1.00 0.00 C ATOM 416 NZ LYS A 30 -1.549 11.722 5.555 1.00 0.00 N ATOM 0 H LYS A 30 -1.196 6.916 2.692 1.00 0.00 H new ATOM 0 HA LYS A 30 0.754 8.918 2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.738 8.086 4.475 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.557 6.943 4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.138 8.714 6.165 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.123 9.027 4.750 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.178 11.127 5.196 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.145 10.502 3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.397 9.620 5.775 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.430 10.540 6.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.364 11.786 6.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.948 12.563 5.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.886 11.672 4.572 1.00 0.00 H new ATOM 430 N HIS A 31 1.930 5.838 2.708 1.00 0.00 N ATOM 431 CA HIS A 31 3.121 5.021 2.503 1.00 0.00 C ATOM 432 C HIS A 31 3.700 5.246 1.109 1.00 0.00 C ATOM 433 O HIS A 31 4.912 5.392 0.947 1.00 0.00 O ATOM 434 CB HIS A 31 2.791 3.542 2.698 1.00 0.00 C ATOM 435 CG HIS A 31 3.687 2.621 1.928 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.025 2.456 2.219 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.430 1.811 0.875 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.553 1.587 1.376 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.606 1.180 0.550 1.00 0.00 N ATOM 0 H HIS A 31 1.087 5.307 2.927 1.00 0.00 H new ATOM 0 HA HIS A 31 3.867 5.319 3.240 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.860 3.300 3.759 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.758 3.366 2.397 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.528 2.931 2.968 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.478 1.684 0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.584 1.264 1.364 1.00 0.00 H new ATOM 447 N GLN A 32 2.827 5.272 0.108 1.00 0.00 N ATOM 448 CA GLN A 32 3.253 5.477 -1.272 1.00 0.00 C ATOM 449 C GLN A 32 4.257 6.621 -1.367 1.00 0.00 C ATOM 450 O GLN A 32 5.045 6.691 -2.310 1.00 0.00 O ATOM 451 CB GLN A 32 2.044 5.768 -2.163 1.00 0.00 C ATOM 452 CG GLN A 32 1.214 4.536 -2.484 1.00 0.00 C ATOM 453 CD GLN A 32 0.184 4.792 -3.566 1.00 0.00 C ATOM 454 OE1 GLN A 32 0.525 4.958 -4.737 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.086 4.826 -3.179 1.00 0.00 N ATOM 0 H GLN A 32 1.821 5.154 0.226 1.00 0.00 H new ATOM 0 HA GLN A 32 3.737 4.563 -1.616 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.410 6.505 -1.671 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.389 6.216 -3.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.875 3.730 -2.801 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.709 4.197 -1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.324 4.683 -2.198 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.823 4.995 -3.863 1.00 0.00 H new ATOM 464 N ARG A 33 4.223 7.515 -0.385 1.00 0.00 N ATOM 465 CA ARG A 33 5.129 8.657 -0.359 1.00 0.00 C ATOM 466 C ARG A 33 6.564 8.218 -0.634 1.00 0.00 C ATOM 467 O ARG A 33 7.282 8.854 -1.406 1.00 0.00 O ATOM 468 CB ARG A 33 5.051 9.366 0.995 1.00 0.00 C ATOM 469 CG ARG A 33 3.844 10.279 1.135 1.00 0.00 C ATOM 470 CD ARG A 33 3.928 11.122 2.398 1.00 0.00 C ATOM 471 NE ARG A 33 3.113 12.331 2.304 1.00 0.00 N ATOM 472 CZ ARG A 33 3.200 13.344 3.159 1.00 0.00 C ATOM 473 NH1 ARG A 33 4.062 13.294 4.166 1.00 0.00 N ATOM 474 NH2 ARG A 33 2.425 14.410 3.007 1.00 0.00 N ATOM 0 H ARG A 33 3.578 7.471 0.404 1.00 0.00 H new ATOM 0 HA ARG A 33 4.823 9.350 -1.142 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.024 8.617 1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.958 9.952 1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.777 10.931 0.264 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.934 9.680 1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.600 10.529 3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.966 11.398 2.581 1.00 0.00 H new ATOM 0 HE ARG A 33 2.441 12.401 1.540 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.660 12.476 4.285 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.127 14.073 4.821 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.762 14.452 2.233 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.492 15.187 3.664 1.00 0.00 H new ATOM 488 N VAL A 34 6.976 7.127 0.005 1.00 0.00 N ATOM 489 CA VAL A 34 8.325 6.603 -0.171 1.00 0.00 C ATOM 490 C VAL A 34 8.585 6.232 -1.627 1.00 0.00 C ATOM 491 O VAL A 34 9.712 6.336 -2.114 1.00 0.00 O ATOM 492 CB VAL A 34 8.566 5.366 0.714 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.181 5.657 2.156 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.793 4.170 0.179 1.00 0.00 C ATOM 0 H VAL A 34 6.395 6.590 0.649 1.00 0.00 H new ATOM 0 HA VAL A 34 9.013 7.394 0.127 1.00 0.00 H new ATOM 0 HB VAL A 34 9.629 5.125 0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.358 4.771 2.766 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.783 6.484 2.533 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.126 5.925 2.204 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.975 3.305 0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.727 4.399 0.173 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.122 3.948 -0.836 1.00 0.00 H new ATOM 504 N HIS A 35 7.536 5.798 -2.317 1.00 0.00 N ATOM 505 CA HIS A 35 7.650 5.411 -3.719 1.00 0.00 C ATOM 506 C HIS A 35 7.537 6.630 -4.630 1.00 0.00 C ATOM 507 O HIS A 35 8.093 6.650 -5.728 1.00 0.00 O ATOM 508 CB HIS A 35 6.570 4.390 -4.078 1.00 0.00 C ATOM 509 CG HIS A 35 6.704 3.093 -3.343 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.797 2.262 -3.475 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.876 2.485 -2.461 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.634 1.198 -2.708 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.476 1.310 -2.082 1.00 0.00 N ATOM 0 H HIS A 35 6.597 5.705 -1.929 1.00 0.00 H new ATOM 0 HA HIS A 35 8.631 4.958 -3.867 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.591 4.819 -3.865 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.607 4.196 -5.150 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.605 2.441 -4.071 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.921 2.856 -2.119 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.329 0.377 -2.610 1.00 0.00 H new ATOM 521 N SER A 36 6.814 7.644 -4.166 1.00 0.00 N ATOM 522 CA SER A 36 6.624 8.865 -4.940 1.00 0.00 C ATOM 523 C SER A 36 7.966 9.504 -5.285 1.00 0.00 C ATOM 524 O SER A 36 9.013 9.078 -4.798 1.00 0.00 O ATOM 525 CB SER A 36 5.759 9.858 -4.163 1.00 0.00 C ATOM 526 OG SER A 36 4.397 9.466 -4.173 1.00 0.00 O ATOM 0 H SER A 36 6.350 7.644 -3.258 1.00 0.00 H new ATOM 0 HA SER A 36 6.117 8.601 -5.868 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.113 9.926 -3.134 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.858 10.851 -4.601 1.00 0.00 H new ATOM 0 HG SER A 36 3.866 10.116 -3.668 1.00 0.00 H new ATOM 532 N GLY A 37 7.927 10.530 -6.129 1.00 0.00 N ATOM 533 CA GLY A 37 9.145 11.212 -6.526 1.00 0.00 C ATOM 534 C GLY A 37 9.798 11.950 -5.374 1.00 0.00 C ATOM 535 O GLY A 37 9.699 11.527 -4.222 1.00 0.00 O ATOM 0 H GLY A 37 7.073 10.901 -6.545 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.848 10.486 -6.933 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.918 11.919 -7.324 1.00 0.00 H new ATOM 539 N GLU A 38 10.469 13.055 -5.684 1.00 0.00 N ATOM 540 CA GLU A 38 11.142 13.851 -4.665 1.00 0.00 C ATOM 541 C GLU A 38 11.767 12.954 -3.600 1.00 0.00 C ATOM 542 O GLU A 38 11.795 13.301 -2.418 1.00 0.00 O ATOM 543 CB GLU A 38 10.158 14.825 -4.015 1.00 0.00 C ATOM 544 CG GLU A 38 9.152 14.152 -3.097 1.00 0.00 C ATOM 545 CD GLU A 38 7.890 13.731 -3.824 1.00 0.00 C ATOM 546 OE1 GLU A 38 7.553 14.366 -4.845 1.00 0.00 O ATOM 547 OE2 GLU A 38 7.239 12.766 -3.371 1.00 0.00 O ATOM 0 H GLU A 38 10.561 13.419 -6.632 1.00 0.00 H new ATOM 0 HA GLU A 38 11.937 14.419 -5.149 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.717 15.567 -3.445 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.621 15.362 -4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.612 13.276 -2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.891 14.834 -2.288 1.00 0.00 H new ATOM 554 N LYS A 39 12.266 11.799 -4.025 1.00 0.00 N ATOM 555 CA LYS A 39 12.891 10.851 -3.110 1.00 0.00 C ATOM 556 C LYS A 39 14.386 10.733 -3.387 1.00 0.00 C ATOM 557 O LYS A 39 14.835 10.772 -4.533 1.00 0.00 O ATOM 558 CB LYS A 39 12.228 9.478 -3.235 1.00 0.00 C ATOM 559 CG LYS A 39 12.971 8.375 -2.500 1.00 0.00 C ATOM 560 CD LYS A 39 12.666 7.008 -3.090 1.00 0.00 C ATOM 561 CE LYS A 39 13.524 6.725 -4.314 1.00 0.00 C ATOM 562 NZ LYS A 39 12.890 7.227 -5.564 1.00 0.00 N ATOM 0 H LYS A 39 12.250 11.496 -4.999 1.00 0.00 H new ATOM 0 HA LYS A 39 12.756 11.221 -2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.210 9.539 -2.849 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.154 9.214 -4.290 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.044 8.562 -2.549 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.693 8.388 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.839 6.239 -2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.612 6.955 -3.363 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.501 7.193 -4.189 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.693 5.652 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.080 6.562 -6.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.863 7.310 -5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.284 8.160 -5.803 1.00 0.00 H new ATOM 576 N PRO A 40 15.178 10.583 -2.314 1.00 0.00 N ATOM 577 CA PRO A 40 16.634 10.454 -2.417 1.00 0.00 C ATOM 578 C PRO A 40 17.056 9.125 -3.036 1.00 0.00 C ATOM 579 O PRO A 40 16.215 8.295 -3.379 1.00 0.00 O ATOM 580 CB PRO A 40 17.101 10.537 -0.962 1.00 0.00 C ATOM 581 CG PRO A 40 15.931 10.080 -0.161 1.00 0.00 C ATOM 582 CD PRO A 40 14.711 10.527 -0.919 1.00 0.00 C ATOM 0 HA PRO A 40 17.066 11.219 -3.063 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.971 9.903 -0.789 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.389 11.554 -0.696 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.940 8.997 -0.040 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.950 10.513 0.839 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.885 9.826 -0.800 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.357 11.499 -0.574 1.00 0.00 H new ATOM 590 N SER A 41 18.364 8.932 -3.176 1.00 0.00 N ATOM 591 CA SER A 41 18.897 7.705 -3.757 1.00 0.00 C ATOM 592 C SER A 41 19.045 6.620 -2.695 1.00 0.00 C ATOM 593 O SER A 41 19.466 6.890 -1.571 1.00 0.00 O ATOM 594 CB SER A 41 20.249 7.975 -4.419 1.00 0.00 C ATOM 595 OG SER A 41 20.511 7.036 -5.448 1.00 0.00 O ATOM 0 H SER A 41 19.073 9.609 -2.895 1.00 0.00 H new ATOM 0 HA SER A 41 18.194 7.355 -4.513 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.260 8.984 -4.832 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.040 7.928 -3.670 1.00 0.00 H new ATOM 0 HG SER A 41 21.380 7.232 -5.856 1.00 0.00 H new ATOM 601 N GLY A 42 18.697 5.391 -3.060 1.00 0.00 N ATOM 602 CA GLY A 42 18.798 4.283 -2.128 1.00 0.00 C ATOM 603 C GLY A 42 19.001 2.953 -2.828 1.00 0.00 C ATOM 604 O GLY A 42 20.122 2.566 -3.157 1.00 0.00 O ATOM 0 H GLY A 42 18.347 5.142 -3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.629 4.461 -1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.892 4.237 -1.523 1.00 0.00 H new ATOM 608 N PRO A 43 17.897 2.229 -3.064 1.00 0.00 N ATOM 609 CA PRO A 43 17.933 0.924 -3.730 1.00 0.00 C ATOM 610 C PRO A 43 18.293 1.037 -5.207 1.00 0.00 C ATOM 611 O PRO A 43 18.094 2.082 -5.826 1.00 0.00 O ATOM 612 CB PRO A 43 16.503 0.402 -3.566 1.00 0.00 C ATOM 613 CG PRO A 43 15.668 1.627 -3.417 1.00 0.00 C ATOM 614 CD PRO A 43 16.527 2.630 -2.699 1.00 0.00 C ATOM 0 HA PRO A 43 18.692 0.269 -3.302 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.194 -0.185 -4.431 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.415 -0.246 -2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.355 2.007 -4.390 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.761 1.414 -2.851 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.308 3.649 -3.019 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.371 2.594 -1.621 1.00 0.00 H new ATOM 622 N SER A 44 18.823 -0.046 -5.767 1.00 0.00 N ATOM 623 CA SER A 44 19.214 -0.067 -7.171 1.00 0.00 C ATOM 624 C SER A 44 19.047 -1.464 -7.761 1.00 0.00 C ATOM 625 O SER A 44 18.976 -2.453 -7.031 1.00 0.00 O ATOM 626 CB SER A 44 20.664 0.395 -7.326 1.00 0.00 C ATOM 627 OG SER A 44 20.804 1.761 -6.979 1.00 0.00 O ATOM 0 H SER A 44 18.991 -0.920 -5.269 1.00 0.00 H new ATOM 0 HA SER A 44 18.562 0.618 -7.714 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.312 -0.212 -6.694 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.989 0.243 -8.355 1.00 0.00 H new ATOM 0 HG SER A 44 21.740 2.031 -7.085 1.00 0.00 H new ATOM 633 N SER A 45 18.986 -1.537 -9.087 1.00 0.00 N ATOM 634 CA SER A 45 18.824 -2.812 -9.775 1.00 0.00 C ATOM 635 C SER A 45 19.360 -2.731 -11.201 1.00 0.00 C ATOM 636 O SER A 45 19.626 -1.646 -11.716 1.00 0.00 O ATOM 637 CB SER A 45 17.350 -3.222 -9.795 1.00 0.00 C ATOM 638 OG SER A 45 17.211 -4.617 -9.996 1.00 0.00 O ATOM 0 H SER A 45 19.046 -0.728 -9.706 1.00 0.00 H new ATOM 0 HA SER A 45 19.396 -3.565 -9.232 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.878 -2.938 -8.855 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.830 -2.684 -10.588 1.00 0.00 H new ATOM 0 HG SER A 45 16.260 -4.853 -10.003 1.00 0.00 H new ATOM 644 N GLY A 46 19.517 -3.890 -11.835 1.00 0.00 N ATOM 645 CA GLY A 46 20.021 -3.929 -13.195 1.00 0.00 C ATOM 646 C GLY A 46 19.248 -3.017 -14.127 1.00 0.00 C ATOM 647 O GLY A 46 18.964 -3.415 -15.255 1.00 0.00 O ATOM 0 H GLY A 46 19.304 -4.802 -11.431 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.072 -3.640 -13.198 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.971 -4.952 -13.568 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 4.856 0.282 -1.230 1.00 0.00 ZN