USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=10 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 52:sc= 0.878 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= -0.044 X(o=-0.044,f=0) USER MOD Single : A 26 HIS : no HD1:sc= -2.76! X(o=-2.8!,f=-2.4) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 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 -8.107 17.953 -19.823 1.00 0.00 N ATOM 2 CA GLY A 1 -8.307 19.091 -18.945 1.00 0.00 C ATOM 3 C GLY A 1 -7.362 19.082 -17.760 1.00 0.00 C ATOM 4 O GLY A 1 -6.628 20.044 -17.535 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.777 18.005 -20.617 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.134 17.964 -20.189 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.267 17.073 -19.293 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.166 20.012 -19.511 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.336 19.092 -18.585 1.00 0.00 H new ATOM 8 N SER A 2 -7.382 17.993 -16.998 1.00 0.00 N ATOM 9 CA SER A 2 -6.524 17.865 -15.825 1.00 0.00 C ATOM 10 C SER A 2 -5.693 16.588 -15.897 1.00 0.00 C ATOM 11 O SER A 2 -6.071 15.556 -15.343 1.00 0.00 O ATOM 12 CB SER A 2 -7.366 17.868 -14.548 1.00 0.00 C ATOM 13 OG SER A 2 -8.278 16.783 -14.536 1.00 0.00 O ATOM 0 H SER A 2 -7.982 17.187 -17.171 1.00 0.00 H new ATOM 0 HA SER A 2 -5.846 18.718 -15.806 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.713 17.808 -13.678 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.913 18.808 -14.471 1.00 0.00 H new ATOM 0 HG SER A 2 -7.795 15.948 -14.710 1.00 0.00 H new ATOM 19 N SER A 3 -4.557 16.666 -16.583 1.00 0.00 N ATOM 20 CA SER A 3 -3.673 15.516 -16.732 1.00 0.00 C ATOM 21 C SER A 3 -3.280 14.953 -15.369 1.00 0.00 C ATOM 22 O SER A 3 -3.060 15.701 -14.417 1.00 0.00 O ATOM 23 CB SER A 3 -2.419 15.908 -17.515 1.00 0.00 C ATOM 24 OG SER A 3 -1.621 16.819 -16.779 1.00 0.00 O ATOM 0 H SER A 3 -4.227 17.514 -17.044 1.00 0.00 H new ATOM 0 HA SER A 3 -4.211 14.745 -17.283 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.838 15.016 -17.747 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.706 16.357 -18.466 1.00 0.00 H new ATOM 0 HG SER A 3 -0.825 17.052 -17.301 1.00 0.00 H new ATOM 30 N GLY A 4 -3.194 13.629 -15.285 1.00 0.00 N ATOM 31 CA GLY A 4 -2.827 12.988 -14.035 1.00 0.00 C ATOM 32 C GLY A 4 -1.980 11.749 -14.247 1.00 0.00 C ATOM 33 O GLY A 4 -2.219 10.712 -13.627 1.00 0.00 O ATOM 0 H GLY A 4 -3.372 12.989 -16.059 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.280 13.697 -13.414 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.731 12.718 -13.489 1.00 0.00 H new ATOM 37 N SER A 5 -0.988 11.854 -15.125 1.00 0.00 N ATOM 38 CA SER A 5 -0.106 10.732 -15.420 1.00 0.00 C ATOM 39 C SER A 5 0.410 10.093 -14.134 1.00 0.00 C ATOM 40 O SER A 5 0.513 10.751 -13.099 1.00 0.00 O ATOM 41 CB SER A 5 1.071 11.193 -16.282 1.00 0.00 C ATOM 42 OG SER A 5 0.739 11.159 -17.659 1.00 0.00 O ATOM 0 H SER A 5 -0.775 12.705 -15.645 1.00 0.00 H new ATOM 0 HA SER A 5 -0.680 9.987 -15.971 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.358 12.206 -15.999 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.934 10.553 -16.097 1.00 0.00 H new ATOM 0 HG SER A 5 1.507 11.460 -18.188 1.00 0.00 H new ATOM 48 N SER A 6 0.732 8.806 -14.208 1.00 0.00 N ATOM 49 CA SER A 6 1.234 8.075 -13.050 1.00 0.00 C ATOM 50 C SER A 6 2.760 8.055 -13.040 1.00 0.00 C ATOM 51 O SER A 6 3.401 8.234 -14.074 1.00 0.00 O ATOM 52 CB SER A 6 0.694 6.644 -13.050 1.00 0.00 C ATOM 53 OG SER A 6 1.351 5.850 -14.022 1.00 0.00 O ATOM 0 H SER A 6 0.654 8.247 -15.058 1.00 0.00 H new ATOM 0 HA SER A 6 0.889 8.586 -12.151 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.829 6.201 -12.063 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.377 6.656 -13.250 1.00 0.00 H new ATOM 0 HG SER A 6 0.989 4.940 -14.000 1.00 0.00 H new ATOM 59 N GLY A 7 3.334 7.836 -11.861 1.00 0.00 N ATOM 60 CA GLY A 7 4.780 7.796 -11.736 1.00 0.00 C ATOM 61 C GLY A 7 5.291 6.422 -11.351 1.00 0.00 C ATOM 62 O GLY A 7 5.028 5.438 -12.041 1.00 0.00 O ATOM 0 H GLY A 7 2.824 7.686 -10.990 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.232 8.096 -12.681 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.097 8.521 -10.987 1.00 0.00 H new ATOM 66 N GLY A 8 6.025 6.355 -10.244 1.00 0.00 N ATOM 67 CA GLY A 8 6.564 5.087 -9.788 1.00 0.00 C ATOM 68 C GLY A 8 7.081 5.155 -8.364 1.00 0.00 C ATOM 69 O GLY A 8 6.795 4.278 -7.551 1.00 0.00 O ATOM 0 H GLY A 8 6.256 7.156 -9.656 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.790 4.322 -9.854 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.373 4.780 -10.451 1.00 0.00 H new ATOM 73 N GLU A 9 7.846 6.201 -8.064 1.00 0.00 N ATOM 74 CA GLU A 9 8.406 6.378 -6.729 1.00 0.00 C ATOM 75 C GLU A 9 7.343 6.150 -5.658 1.00 0.00 C ATOM 76 O GLU A 9 6.531 7.032 -5.375 1.00 0.00 O ATOM 77 CB GLU A 9 9.000 7.780 -6.583 1.00 0.00 C ATOM 78 CG GLU A 9 8.054 8.890 -7.010 1.00 0.00 C ATOM 79 CD GLU A 9 8.732 10.245 -7.067 1.00 0.00 C ATOM 80 OE1 GLU A 9 9.955 10.286 -7.315 1.00 0.00 O ATOM 81 OE2 GLU A 9 8.040 11.264 -6.862 1.00 0.00 O ATOM 0 H GLU A 9 8.091 6.937 -8.726 1.00 0.00 H new ATOM 0 HA GLU A 9 9.197 5.640 -6.594 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.286 7.938 -5.543 1.00 0.00 H new ATOM 0 HB3 GLU A 9 9.912 7.843 -7.177 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.641 8.653 -7.991 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.216 8.936 -6.314 1.00 0.00 H new ATOM 88 N LYS A 10 7.353 4.960 -5.067 1.00 0.00 N ATOM 89 CA LYS A 10 6.391 4.615 -4.027 1.00 0.00 C ATOM 90 C LYS A 10 6.920 3.483 -3.151 1.00 0.00 C ATOM 91 O LYS A 10 6.975 2.323 -3.560 1.00 0.00 O ATOM 92 CB LYS A 10 5.056 4.207 -4.653 1.00 0.00 C ATOM 93 CG LYS A 10 4.452 5.276 -5.548 1.00 0.00 C ATOM 94 CD LYS A 10 3.117 4.833 -6.123 1.00 0.00 C ATOM 95 CE LYS A 10 2.215 6.021 -6.417 1.00 0.00 C ATOM 96 NZ LYS A 10 1.068 5.644 -7.289 1.00 0.00 N ATOM 0 H LYS A 10 8.017 4.218 -5.290 1.00 0.00 H new ATOM 0 HA LYS A 10 6.238 5.495 -3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.200 3.297 -5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.349 3.969 -3.858 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.317 6.195 -4.978 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.142 5.504 -6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.284 4.266 -7.039 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.621 4.164 -5.420 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.839 6.432 -5.480 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.795 6.807 -6.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.477 6.481 -7.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.426 5.275 -8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.499 4.912 -6.817 1.00 0.00 H new ATOM 110 N PRO A 11 7.317 3.826 -1.916 1.00 0.00 N ATOM 111 CA PRO A 11 7.847 2.852 -0.957 1.00 0.00 C ATOM 112 C PRO A 11 6.774 1.894 -0.452 1.00 0.00 C ATOM 113 O PRO A 11 7.031 0.705 -0.257 1.00 0.00 O ATOM 114 CB PRO A 11 8.363 3.728 0.188 1.00 0.00 C ATOM 115 CG PRO A 11 7.559 4.979 0.100 1.00 0.00 C ATOM 116 CD PRO A 11 7.279 5.189 -1.362 1.00 0.00 C ATOM 0 HA PRO A 11 8.611 2.214 -1.402 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.229 3.238 1.153 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.428 3.933 0.080 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.632 4.888 0.666 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.105 5.824 0.518 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.309 5.661 -1.522 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.027 5.832 -1.826 1.00 0.00 H new ATOM 124 N TYR A 12 5.571 2.417 -0.242 1.00 0.00 N ATOM 125 CA TYR A 12 4.459 1.607 0.242 1.00 0.00 C ATOM 126 C TYR A 12 3.750 0.907 -0.914 1.00 0.00 C ATOM 127 O TYR A 12 3.368 1.541 -1.898 1.00 0.00 O ATOM 128 CB TYR A 12 3.465 2.477 1.013 1.00 0.00 C ATOM 129 CG TYR A 12 4.115 3.370 2.045 1.00 0.00 C ATOM 130 CD1 TYR A 12 4.343 2.917 3.339 1.00 0.00 C ATOM 131 CD2 TYR A 12 4.501 4.666 1.728 1.00 0.00 C ATOM 132 CE1 TYR A 12 4.936 3.730 4.286 1.00 0.00 C ATOM 133 CE2 TYR A 12 5.096 5.485 2.667 1.00 0.00 C ATOM 134 CZ TYR A 12 5.312 5.012 3.945 1.00 0.00 C ATOM 135 OH TYR A 12 5.903 5.825 4.885 1.00 0.00 O ATOM 0 H TYR A 12 5.341 3.398 -0.399 1.00 0.00 H new ATOM 0 HA TYR A 12 4.861 0.846 0.911 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.912 3.096 0.306 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.739 1.832 1.508 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.052 1.913 3.609 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.333 5.040 0.729 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.104 3.363 5.288 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.391 6.490 2.403 1.00 0.00 H new ATOM 0 HH TYR A 12 6.107 6.695 4.483 1.00 0.00 H new ATOM 145 N LYS A 13 3.578 -0.404 -0.787 1.00 0.00 N ATOM 146 CA LYS A 13 2.914 -1.192 -1.818 1.00 0.00 C ATOM 147 C LYS A 13 1.858 -2.109 -1.207 1.00 0.00 C ATOM 148 O LYS A 13 2.070 -2.694 -0.145 1.00 0.00 O ATOM 149 CB LYS A 13 3.939 -2.023 -2.593 1.00 0.00 C ATOM 150 CG LYS A 13 3.313 -3.054 -3.517 1.00 0.00 C ATOM 151 CD LYS A 13 4.209 -4.269 -3.685 1.00 0.00 C ATOM 152 CE LYS A 13 3.469 -5.420 -4.349 1.00 0.00 C ATOM 153 NZ LYS A 13 3.599 -5.382 -5.832 1.00 0.00 N ATOM 0 H LYS A 13 3.890 -0.944 0.021 1.00 0.00 H new ATOM 0 HA LYS A 13 2.420 -0.504 -2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.567 -1.354 -3.181 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.592 -2.532 -1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.348 -3.365 -3.116 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.123 -2.603 -4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.079 -4.001 -4.284 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.579 -4.587 -2.710 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.859 -6.366 -3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.415 -5.379 -4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.081 -6.183 -6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.204 -4.490 -6.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.603 -5.447 -6.094 1.00 0.00 H new ATOM 167 N CYS A 14 0.722 -2.230 -1.886 1.00 0.00 N ATOM 168 CA CYS A 14 -0.366 -3.076 -1.411 1.00 0.00 C ATOM 169 C CYS A 14 -0.180 -4.516 -1.880 1.00 0.00 C ATOM 170 O CYS A 14 -0.250 -4.803 -3.075 1.00 0.00 O ATOM 171 CB CYS A 14 -1.711 -2.537 -1.903 1.00 0.00 C ATOM 172 SG CYS A 14 -3.141 -3.562 -1.431 1.00 0.00 S ATOM 0 H CYS A 14 0.531 -1.753 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.354 -3.063 -0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.853 -1.531 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.681 -2.453 -2.989 1.00 0.00 H new ATOM 177 N GLU A 15 0.056 -5.416 -0.931 1.00 0.00 N ATOM 178 CA GLU A 15 0.252 -6.826 -1.248 1.00 0.00 C ATOM 179 C GLU A 15 -1.076 -7.497 -1.586 1.00 0.00 C ATOM 180 O GLU A 15 -1.118 -8.476 -2.332 1.00 0.00 O ATOM 181 CB GLU A 15 0.917 -7.548 -0.074 1.00 0.00 C ATOM 182 CG GLU A 15 2.230 -6.920 0.362 1.00 0.00 C ATOM 183 CD GLU A 15 3.070 -7.854 1.211 1.00 0.00 C ATOM 184 OE1 GLU A 15 2.859 -7.888 2.441 1.00 0.00 O ATOM 185 OE2 GLU A 15 3.938 -8.551 0.645 1.00 0.00 O ATOM 0 H GLU A 15 0.116 -5.194 0.063 1.00 0.00 H new ATOM 0 HA GLU A 15 0.903 -6.889 -2.120 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.230 -7.557 0.772 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.095 -8.587 -0.351 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.799 -6.627 -0.520 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.024 -6.010 0.925 1.00 0.00 H new ATOM 192 N THR A 16 -2.160 -6.964 -1.031 1.00 0.00 N ATOM 193 CA THR A 16 -3.489 -7.512 -1.272 1.00 0.00 C ATOM 194 C THR A 16 -3.808 -7.547 -2.762 1.00 0.00 C ATOM 195 O THR A 16 -4.410 -8.501 -3.256 1.00 0.00 O ATOM 196 CB THR A 16 -4.574 -6.693 -0.545 1.00 0.00 C ATOM 197 OG1 THR A 16 -4.450 -6.864 0.871 1.00 0.00 O ATOM 198 CG2 THR A 16 -5.964 -7.120 -0.993 1.00 0.00 C ATOM 0 H THR A 16 -2.144 -6.154 -0.412 1.00 0.00 H new ATOM 0 HA THR A 16 -3.487 -8.529 -0.880 1.00 0.00 H new ATOM 0 HB THR A 16 -4.435 -5.642 -0.797 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.142 -6.339 1.326 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.713 -6.529 -0.467 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.065 -6.962 -2.067 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.111 -8.176 -0.767 1.00 0.00 H new ATOM 206 N CYS A 17 -3.402 -6.501 -3.474 1.00 0.00 N ATOM 207 CA CYS A 17 -3.644 -6.412 -4.909 1.00 0.00 C ATOM 208 C CYS A 17 -2.349 -6.122 -5.662 1.00 0.00 C ATOM 209 O CYS A 17 -2.101 -6.680 -6.730 1.00 0.00 O ATOM 210 CB CYS A 17 -4.675 -5.321 -5.207 1.00 0.00 C ATOM 211 SG CYS A 17 -4.078 -3.629 -4.894 1.00 0.00 S ATOM 0 H CYS A 17 -2.904 -5.703 -3.080 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.033 -7.373 -5.247 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.980 -5.400 -6.250 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.563 -5.500 -4.601 1.00 0.00 H new ATOM 216 N GLY A 18 -1.525 -5.245 -5.096 1.00 0.00 N ATOM 217 CA GLY A 18 -0.266 -4.896 -5.727 1.00 0.00 C ATOM 218 C GLY A 18 -0.154 -3.412 -6.017 1.00 0.00 C ATOM 219 O GLY A 18 0.701 -2.987 -6.794 1.00 0.00 O ATOM 0 H GLY A 18 -1.707 -4.770 -4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.557 -5.200 -5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.163 -5.454 -6.658 1.00 0.00 H new ATOM 223 N ALA A 19 -1.020 -2.622 -5.392 1.00 0.00 N ATOM 224 CA ALA A 19 -1.014 -1.177 -5.586 1.00 0.00 C ATOM 225 C ALA A 19 0.223 -0.544 -4.960 1.00 0.00 C ATOM 226 O ALA A 19 1.057 -1.235 -4.374 1.00 0.00 O ATOM 227 CB ALA A 19 -2.277 -0.561 -5.003 1.00 0.00 C ATOM 0 H ALA A 19 -1.735 -2.958 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.988 -0.979 -6.658 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.259 0.518 -5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.151 -0.983 -5.500 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.328 -0.776 -3.936 1.00 0.00 H new ATOM 233 N ARG A 20 0.337 0.774 -5.088 1.00 0.00 N ATOM 234 CA ARG A 20 1.474 1.500 -4.536 1.00 0.00 C ATOM 235 C ARG A 20 1.077 2.923 -4.153 1.00 0.00 C ATOM 236 O ARG A 20 0.088 3.459 -4.653 1.00 0.00 O ATOM 237 CB ARG A 20 2.623 1.535 -5.546 1.00 0.00 C ATOM 238 CG ARG A 20 3.392 0.227 -5.638 1.00 0.00 C ATOM 239 CD ARG A 20 4.269 0.183 -6.880 1.00 0.00 C ATOM 240 NE ARG A 20 3.505 0.432 -8.099 1.00 0.00 N ATOM 241 CZ ARG A 20 4.048 0.866 -9.231 1.00 0.00 C ATOM 242 NH1 ARG A 20 5.352 1.099 -9.298 1.00 0.00 N ATOM 243 NH2 ARG A 20 3.286 1.069 -10.299 1.00 0.00 N ATOM 0 H ARG A 20 -0.345 1.361 -5.569 1.00 0.00 H new ATOM 0 HA ARG A 20 1.804 0.979 -3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.224 1.782 -6.530 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.312 2.334 -5.272 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.011 0.104 -4.749 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.691 -0.608 -5.656 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.061 0.926 -6.791 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.752 -0.792 -6.948 1.00 0.00 H new ATOM 0 HE ARG A 20 2.499 0.263 -8.080 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.940 0.945 -8.479 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.766 1.432 -10.168 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.283 0.892 -10.251 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.704 1.402 -11.168 1.00 0.00 H new ATOM 257 N PHE A 21 1.855 3.529 -3.262 1.00 0.00 N ATOM 258 CA PHE A 21 1.584 4.889 -2.810 1.00 0.00 C ATOM 259 C PHE A 21 2.849 5.542 -2.262 1.00 0.00 C ATOM 260 O PHE A 21 3.801 4.859 -1.886 1.00 0.00 O ATOM 261 CB PHE A 21 0.493 4.884 -1.737 1.00 0.00 C ATOM 262 CG PHE A 21 -0.681 4.011 -2.079 1.00 0.00 C ATOM 263 CD1 PHE A 21 -0.571 2.631 -2.032 1.00 0.00 C ATOM 264 CD2 PHE A 21 -1.893 4.571 -2.447 1.00 0.00 C ATOM 265 CE1 PHE A 21 -1.649 1.826 -2.347 1.00 0.00 C ATOM 266 CE2 PHE A 21 -2.975 3.771 -2.763 1.00 0.00 C ATOM 267 CZ PHE A 21 -2.853 2.396 -2.712 1.00 0.00 C ATOM 0 H PHE A 21 2.678 3.100 -2.839 1.00 0.00 H new ATOM 0 HA PHE A 21 1.239 5.468 -3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.924 4.547 -0.794 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.143 5.905 -1.581 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.367 2.179 -1.746 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.994 5.646 -2.488 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.550 0.751 -2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.914 4.220 -3.049 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.697 1.768 -2.957 1.00 0.00 H new ATOM 277 N VAL A 22 2.852 6.871 -2.221 1.00 0.00 N ATOM 278 CA VAL A 22 3.999 7.618 -1.720 1.00 0.00 C ATOM 279 C VAL A 22 4.029 7.621 -0.195 1.00 0.00 C ATOM 280 O VAL A 22 5.095 7.545 0.414 1.00 0.00 O ATOM 281 CB VAL A 22 3.985 9.073 -2.224 1.00 0.00 C ATOM 282 CG1 VAL A 22 2.579 9.649 -2.155 1.00 0.00 C ATOM 283 CG2 VAL A 22 4.959 9.924 -1.423 1.00 0.00 C ATOM 0 H VAL A 22 2.072 7.452 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 22 4.891 7.119 -2.098 1.00 0.00 H new ATOM 0 HB VAL A 22 4.304 9.081 -3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.589 10.678 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.911 9.053 -2.777 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.228 9.629 -1.123 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.936 10.949 -1.793 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.673 9.911 -0.371 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.967 9.522 -1.530 1.00 0.00 H new ATOM 293 N GLN A 23 2.851 7.708 0.414 1.00 0.00 N ATOM 294 CA GLN A 23 2.743 7.720 1.868 1.00 0.00 C ATOM 295 C GLN A 23 1.864 6.574 2.358 1.00 0.00 C ATOM 296 O GLN A 23 0.894 6.196 1.701 1.00 0.00 O ATOM 297 CB GLN A 23 2.172 9.056 2.347 1.00 0.00 C ATOM 298 CG GLN A 23 3.226 10.136 2.533 1.00 0.00 C ATOM 299 CD GLN A 23 3.822 10.136 3.926 1.00 0.00 C ATOM 300 OE1 GLN A 23 3.393 10.893 4.798 1.00 0.00 O ATOM 301 NE2 GLN A 23 4.817 9.284 4.144 1.00 0.00 N ATOM 0 H GLN A 23 1.959 7.771 -0.076 1.00 0.00 H new ATOM 0 HA GLN A 23 3.743 7.590 2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.430 9.404 1.628 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.651 8.901 3.292 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.021 9.992 1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.781 11.111 2.332 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.141 8.675 3.393 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.257 9.239 5.063 1.00 0.00 H new ATOM 310 N VAL A 24 2.211 6.023 3.518 1.00 0.00 N ATOM 311 CA VAL A 24 1.453 4.920 4.097 1.00 0.00 C ATOM 312 C VAL A 24 -0.006 5.307 4.310 1.00 0.00 C ATOM 313 O VAL A 24 -0.912 4.517 4.050 1.00 0.00 O ATOM 314 CB VAL A 24 2.055 4.472 5.442 1.00 0.00 C ATOM 315 CG1 VAL A 24 1.437 5.253 6.591 1.00 0.00 C ATOM 316 CG2 VAL A 24 1.862 2.976 5.639 1.00 0.00 C ATOM 0 H VAL A 24 3.012 6.323 4.074 1.00 0.00 H new ATOM 0 HA VAL A 24 1.506 4.093 3.389 1.00 0.00 H new ATOM 0 HB VAL A 24 3.125 4.679 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.875 4.922 7.533 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.631 6.317 6.454 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.361 5.081 6.611 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.293 2.676 6.594 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.797 2.742 5.632 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.357 2.436 4.832 1.00 0.00 H new ATOM 326 N ALA A 25 -0.225 6.530 4.783 1.00 0.00 N ATOM 327 CA ALA A 25 -1.575 7.023 5.028 1.00 0.00 C ATOM 328 C ALA A 25 -2.484 6.752 3.834 1.00 0.00 C ATOM 329 O ALA A 25 -3.696 6.594 3.987 1.00 0.00 O ATOM 330 CB ALA A 25 -1.543 8.512 5.342 1.00 0.00 C ATOM 0 H ALA A 25 0.515 7.197 5.004 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.980 6.489 5.888 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.557 8.868 5.523 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.935 8.684 6.230 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.114 9.053 4.498 1.00 0.00 H new ATOM 336 N HIS A 26 -1.892 6.698 2.645 1.00 0.00 N ATOM 337 CA HIS A 26 -2.649 6.445 1.425 1.00 0.00 C ATOM 338 C HIS A 26 -2.870 4.949 1.223 1.00 0.00 C ATOM 339 O HIS A 26 -3.997 4.500 1.010 1.00 0.00 O ATOM 340 CB HIS A 26 -1.921 7.033 0.216 1.00 0.00 C ATOM 341 CG HIS A 26 -1.390 8.414 0.450 1.00 0.00 C ATOM 342 ND1 HIS A 26 -0.723 9.138 -0.516 1.00 0.00 N ATOM 343 CD2 HIS A 26 -1.433 9.205 1.548 1.00 0.00 C ATOM 344 CE1 HIS A 26 -0.377 10.313 -0.021 1.00 0.00 C ATOM 345 NE2 HIS A 26 -0.796 10.379 1.229 1.00 0.00 N ATOM 0 H HIS A 26 -0.890 6.826 2.501 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.621 6.928 1.524 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.095 6.376 -0.055 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.603 7.054 -0.634 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.884 8.959 2.498 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.158 11.088 -0.549 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.667 11.173 1.856 1.00 0.00 H new ATOM 353 N LEU A 27 -1.788 4.182 1.290 1.00 0.00 N ATOM 354 CA LEU A 27 -1.862 2.736 1.113 1.00 0.00 C ATOM 355 C LEU A 27 -2.745 2.102 2.183 1.00 0.00 C ATOM 356 O LEU A 27 -3.701 1.391 1.872 1.00 0.00 O ATOM 357 CB LEU A 27 -0.462 2.123 1.162 1.00 0.00 C ATOM 358 CG LEU A 27 -0.397 0.613 1.395 1.00 0.00 C ATOM 359 CD1 LEU A 27 -1.161 -0.128 0.309 1.00 0.00 C ATOM 360 CD2 LEU A 27 1.049 0.143 1.448 1.00 0.00 C ATOM 0 H LEU A 27 -0.848 4.537 1.466 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.304 2.536 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.044 2.347 0.223 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.101 2.617 1.954 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.865 0.392 2.354 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.104 -1.201 0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.205 0.187 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.723 0.099 -0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.076 -0.934 1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.542 0.377 0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.566 0.649 2.263 1.00 0.00 H new ATOM 372 N ARG A 28 -2.419 2.365 3.444 1.00 0.00 N ATOM 373 CA ARG A 28 -3.183 1.821 4.561 1.00 0.00 C ATOM 374 C ARG A 28 -4.649 2.236 4.470 1.00 0.00 C ATOM 375 O ARG A 28 -5.521 1.601 5.061 1.00 0.00 O ATOM 376 CB ARG A 28 -2.590 2.292 5.890 1.00 0.00 C ATOM 377 CG ARG A 28 -2.937 3.730 6.236 1.00 0.00 C ATOM 378 CD ARG A 28 -2.242 4.179 7.512 1.00 0.00 C ATOM 379 NE ARG A 28 -2.804 3.535 8.697 1.00 0.00 N ATOM 380 CZ ARG A 28 -3.981 3.858 9.220 1.00 0.00 C ATOM 381 NH1 ARG A 28 -4.718 4.811 8.667 1.00 0.00 N ATOM 382 NH2 ARG A 28 -4.424 3.226 10.300 1.00 0.00 N ATOM 0 H ARG A 28 -1.631 2.952 3.718 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.127 0.734 4.511 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.945 1.640 6.688 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.506 2.188 5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.647 4.383 5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.016 3.827 6.355 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.178 3.950 7.445 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.330 5.261 7.611 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.263 2.797 9.147 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.381 5.299 7.837 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.622 5.056 9.072 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.860 2.492 10.729 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.328 3.475 10.701 1.00 0.00 H new ATOM 396 N ALA A 29 -4.911 3.306 3.726 1.00 0.00 N ATOM 397 CA ALA A 29 -6.270 3.805 3.557 1.00 0.00 C ATOM 398 C ALA A 29 -6.935 3.182 2.335 1.00 0.00 C ATOM 399 O ALA A 29 -8.148 3.291 2.153 1.00 0.00 O ATOM 400 CB ALA A 29 -6.265 5.322 3.443 1.00 0.00 C ATOM 0 H ALA A 29 -4.200 3.844 3.231 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.847 3.520 4.437 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.287 5.681 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.838 5.753 4.348 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.667 5.620 2.582 1.00 0.00 H new ATOM 406 N HIS A 30 -6.133 2.530 1.499 1.00 0.00 N ATOM 407 CA HIS A 30 -6.645 1.889 0.292 1.00 0.00 C ATOM 408 C HIS A 30 -6.843 0.393 0.513 1.00 0.00 C ATOM 409 O HIS A 30 -7.777 -0.206 -0.020 1.00 0.00 O ATOM 410 CB HIS A 30 -5.690 2.122 -0.879 1.00 0.00 C ATOM 411 CG HIS A 30 -5.723 1.031 -1.905 1.00 0.00 C ATOM 412 ND1 HIS A 30 -6.421 1.134 -3.090 1.00 0.00 N ATOM 413 CD2 HIS A 30 -5.138 -0.189 -1.919 1.00 0.00 C ATOM 414 CE1 HIS A 30 -6.264 0.023 -3.787 1.00 0.00 C ATOM 415 NE2 HIS A 30 -5.490 -0.796 -3.099 1.00 0.00 N ATOM 0 H HIS A 30 -5.127 2.431 1.635 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.612 2.334 0.056 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.940 3.068 -1.359 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.674 2.218 -0.495 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.972 1.941 -3.382 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.511 -0.607 -1.146 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.696 -0.181 -4.756 1.00 0.00 H new ATOM 423 N VAL A 31 -5.956 -0.206 1.303 1.00 0.00 N ATOM 424 CA VAL A 31 -6.033 -1.632 1.595 1.00 0.00 C ATOM 425 C VAL A 31 -7.339 -1.979 2.301 1.00 0.00 C ATOM 426 O VAL A 31 -7.771 -3.132 2.300 1.00 0.00 O ATOM 427 CB VAL A 31 -4.852 -2.090 2.470 1.00 0.00 C ATOM 428 CG1 VAL A 31 -3.692 -2.553 1.602 1.00 0.00 C ATOM 429 CG2 VAL A 31 -4.416 -0.972 3.404 1.00 0.00 C ATOM 0 H VAL A 31 -5.176 0.275 1.752 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.991 -2.153 0.639 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.179 -2.934 3.078 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.867 -2.873 2.238 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.014 -3.387 0.979 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.363 -1.731 0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.580 -1.313 4.015 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.107 -0.107 2.817 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.248 -0.693 4.051 1.00 0.00 H new ATOM 439 N LEU A 32 -7.964 -0.973 2.904 1.00 0.00 N ATOM 440 CA LEU A 32 -9.223 -1.171 3.614 1.00 0.00 C ATOM 441 C LEU A 32 -10.343 -1.539 2.647 1.00 0.00 C ATOM 442 O LEU A 32 -11.363 -2.102 3.047 1.00 0.00 O ATOM 443 CB LEU A 32 -9.598 0.094 4.389 1.00 0.00 C ATOM 444 CG LEU A 32 -8.506 0.682 5.282 1.00 0.00 C ATOM 445 CD1 LEU A 32 -8.942 2.026 5.845 1.00 0.00 C ATOM 446 CD2 LEU A 32 -8.160 -0.282 6.408 1.00 0.00 C ATOM 0 H LEU A 32 -7.620 -0.013 2.915 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.090 -1.994 4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.904 0.857 3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.466 -0.128 5.009 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.613 0.837 4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.152 2.429 6.478 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.138 2.717 5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.849 1.896 6.435 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.381 0.154 7.033 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.048 -0.469 7.012 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.803 -1.222 5.986 1.00 0.00 H new ATOM 458 N ILE A 33 -10.145 -1.220 1.372 1.00 0.00 N ATOM 459 CA ILE A 33 -11.137 -1.521 0.347 1.00 0.00 C ATOM 460 C ILE A 33 -11.430 -3.016 0.287 1.00 0.00 C ATOM 461 O ILE A 33 -12.587 -3.430 0.210 1.00 0.00 O ATOM 462 CB ILE A 33 -10.673 -1.043 -1.042 1.00 0.00 C ATOM 463 CG1 ILE A 33 -9.504 -1.898 -1.535 1.00 0.00 C ATOM 464 CG2 ILE A 33 -10.279 0.425 -0.993 1.00 0.00 C ATOM 465 CD1 ILE A 33 -8.807 -1.326 -2.749 1.00 0.00 C ATOM 0 H ILE A 33 -9.307 -0.753 1.024 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.047 -0.987 0.621 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.500 -1.153 -1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.779 -2.008 -0.728 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.870 -2.897 -1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.954 0.748 -1.982 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.136 1.022 -0.681 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.465 0.560 -0.281 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.989 -1.984 -3.043 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.518 -1.242 -3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.411 -0.339 -2.510 1.00 0.00 H new ATOM 477 N HIS A 34 -10.373 -3.822 0.323 1.00 0.00 N ATOM 478 CA HIS A 34 -10.517 -5.273 0.275 1.00 0.00 C ATOM 479 C HIS A 34 -11.003 -5.815 1.616 1.00 0.00 C ATOM 480 O HIS A 34 -12.066 -6.431 1.700 1.00 0.00 O ATOM 481 CB HIS A 34 -9.186 -5.926 -0.100 1.00 0.00 C ATOM 482 CG HIS A 34 -8.407 -5.154 -1.120 1.00 0.00 C ATOM 483 ND1 HIS A 34 -8.597 -5.297 -2.478 1.00 0.00 N ATOM 484 CD2 HIS A 34 -7.432 -4.227 -0.973 1.00 0.00 C ATOM 485 CE1 HIS A 34 -7.771 -4.492 -3.123 1.00 0.00 C ATOM 486 NE2 HIS A 34 -7.054 -3.831 -2.232 1.00 0.00 N ATOM 0 H HIS A 34 -9.409 -3.495 0.385 1.00 0.00 H new ATOM 0 HA HIS A 34 -11.259 -5.515 -0.486 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.580 -6.039 0.799 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.378 -6.928 -0.483 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -9.270 -5.926 -2.916 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.027 -3.866 -0.039 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.695 -4.392 -4.196 1.00 0.00 H new ATOM 494 N THR A 35 -10.217 -5.583 2.663 1.00 0.00 N ATOM 495 CA THR A 35 -10.566 -6.050 3.999 1.00 0.00 C ATOM 496 C THR A 35 -11.808 -5.337 4.523 1.00 0.00 C ATOM 497 O THR A 35 -12.045 -4.171 4.209 1.00 0.00 O ATOM 498 CB THR A 35 -9.407 -5.834 4.990 1.00 0.00 C ATOM 499 OG1 THR A 35 -9.734 -6.411 6.259 1.00 0.00 O ATOM 500 CG2 THR A 35 -9.111 -4.352 5.162 1.00 0.00 C ATOM 0 H THR A 35 -9.334 -5.074 2.611 1.00 0.00 H new ATOM 0 HA THR A 35 -10.770 -7.118 3.918 1.00 0.00 H new ATOM 0 HB THR A 35 -8.519 -6.321 4.588 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.991 -6.271 6.883 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.289 -4.225 5.866 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.834 -3.922 4.199 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.998 -3.846 5.544 1.00 0.00 H new ATOM 508 N GLY A 36 -12.597 -6.045 5.326 1.00 0.00 N ATOM 509 CA GLY A 36 -13.804 -5.463 5.882 1.00 0.00 C ATOM 510 C GLY A 36 -14.989 -6.405 5.811 1.00 0.00 C ATOM 511 O GLY A 36 -14.831 -7.590 5.514 1.00 0.00 O ATOM 0 H GLY A 36 -12.421 -7.011 5.601 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.625 -5.187 6.921 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.041 -4.545 5.345 1.00 0.00 H new ATOM 515 N SER A 37 -16.178 -5.880 6.085 1.00 0.00 N ATOM 516 CA SER A 37 -17.394 -6.685 6.056 1.00 0.00 C ATOM 517 C SER A 37 -17.883 -6.879 4.624 1.00 0.00 C ATOM 518 O SER A 37 -18.755 -6.151 4.149 1.00 0.00 O ATOM 519 CB SER A 37 -18.489 -6.023 6.895 1.00 0.00 C ATOM 520 OG SER A 37 -18.110 -5.948 8.259 1.00 0.00 O ATOM 0 H SER A 37 -16.326 -4.901 6.330 1.00 0.00 H new ATOM 0 HA SER A 37 -17.163 -7.663 6.479 1.00 0.00 H new ATOM 0 HB2 SER A 37 -18.688 -5.021 6.514 1.00 0.00 H new ATOM 0 HB3 SER A 37 -19.416 -6.590 6.802 1.00 0.00 H new ATOM 0 HG SER A 37 -18.825 -5.520 8.774 1.00 0.00 H new ATOM 526 N GLY A 38 -17.314 -7.866 3.939 1.00 0.00 N ATOM 527 CA GLY A 38 -17.703 -8.139 2.568 1.00 0.00 C ATOM 528 C GLY A 38 -17.453 -6.960 1.648 1.00 0.00 C ATOM 529 O GLY A 38 -16.549 -6.154 1.870 1.00 0.00 O ATOM 0 H GLY A 38 -16.590 -8.482 4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -17.151 -9.005 2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -18.761 -8.401 2.539 1.00 0.00 H new ATOM 533 N PRO A 39 -18.265 -6.849 0.587 1.00 0.00 N ATOM 534 CA PRO A 39 -18.146 -5.764 -0.391 1.00 0.00 C ATOM 535 C PRO A 39 -18.556 -4.414 0.188 1.00 0.00 C ATOM 536 O PRO A 39 -19.726 -4.034 0.133 1.00 0.00 O ATOM 537 CB PRO A 39 -19.109 -6.183 -1.505 1.00 0.00 C ATOM 538 CG PRO A 39 -20.109 -7.058 -0.831 1.00 0.00 C ATOM 539 CD PRO A 39 -19.364 -7.774 0.261 1.00 0.00 C ATOM 0 HA PRO A 39 -17.118 -5.629 -0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -19.586 -5.316 -1.963 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.587 -6.717 -2.299 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -20.930 -6.469 -0.422 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -20.545 -7.767 -1.535 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -20.001 -7.962 1.125 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -18.989 -8.741 -0.075 1.00 0.00 H new ATOM 547 N SER A 40 -17.586 -3.693 0.741 1.00 0.00 N ATOM 548 CA SER A 40 -17.847 -2.387 1.333 1.00 0.00 C ATOM 549 C SER A 40 -18.926 -1.642 0.552 1.00 0.00 C ATOM 550 O SER A 40 -19.929 -1.208 1.118 1.00 0.00 O ATOM 551 CB SER A 40 -16.563 -1.555 1.372 1.00 0.00 C ATOM 552 OG SER A 40 -15.789 -1.865 2.518 1.00 0.00 O ATOM 0 H SER A 40 -16.612 -3.992 0.791 1.00 0.00 H new ATOM 0 HA SER A 40 -18.202 -2.542 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 40 -15.977 -1.742 0.472 1.00 0.00 H new ATOM 0 HB3 SER A 40 -16.813 -0.494 1.374 1.00 0.00 H new ATOM 0 HG SER A 40 -14.973 -1.322 2.519 1.00 0.00 H new ATOM 558 N SER A 41 -18.710 -1.498 -0.752 1.00 0.00 N ATOM 559 CA SER A 41 -19.661 -0.803 -1.611 1.00 0.00 C ATOM 560 C SER A 41 -19.392 -1.112 -3.081 1.00 0.00 C ATOM 561 O SER A 41 -18.265 -1.421 -3.465 1.00 0.00 O ATOM 562 CB SER A 41 -19.586 0.707 -1.374 1.00 0.00 C ATOM 563 OG SER A 41 -18.352 1.234 -1.831 1.00 0.00 O ATOM 0 H SER A 41 -17.885 -1.853 -1.236 1.00 0.00 H new ATOM 0 HA SER A 41 -20.662 -1.154 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 41 -20.409 1.201 -1.890 1.00 0.00 H new ATOM 0 HB3 SER A 41 -19.704 0.918 -0.311 1.00 0.00 H new ATOM 0 HG SER A 41 -18.329 2.200 -1.670 1.00 0.00 H new ATOM 569 N GLY A 42 -20.437 -1.026 -3.898 1.00 0.00 N ATOM 570 CA GLY A 42 -20.294 -1.300 -5.316 1.00 0.00 C ATOM 571 C GLY A 42 -20.444 -2.773 -5.641 1.00 0.00 C ATOM 572 O GLY A 42 -20.148 -3.608 -4.787 1.00 0.00 O ATOM 0 H GLY A 42 -21.380 -0.772 -3.603 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -21.041 -0.731 -5.870 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -19.316 -0.955 -5.653 1.00 0.00 H new TER 576 GLY A 42 HETATM 577 ZN ZN A 201 -4.941 -3.041 -2.812 1.00 0.00 ZN