USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=17 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+ -140:sc= 0.0192 (180deg=0) USER MOD Single : A 2 SER OG : rot -53:sc= 0.382 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 8 THR OG1 : rot -46:sc= 0.894 USER MOD Single : A 10 GLN : amide:sc= -0.0745 K(o=-0.074,f=-2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0117) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.170 -14.774 -13.612 1.00 0.00 N ATOM 2 CA GLY A 1 15.375 -15.675 -14.425 1.00 0.00 C ATOM 3 C GLY A 1 14.872 -16.872 -13.643 1.00 0.00 C ATOM 4 O GLY A 1 14.571 -16.763 -12.454 1.00 0.00 O ATOM 0 H1 GLY A 1 15.939 -13.790 -13.857 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.962 -14.939 -12.606 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.180 -14.947 -13.789 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.525 -15.132 -14.838 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.973 -16.021 -15.268 1.00 0.00 H new ATOM 8 N SER A 2 14.780 -18.017 -14.311 1.00 0.00 N ATOM 9 CA SER A 2 14.305 -19.239 -13.672 1.00 0.00 C ATOM 10 C SER A 2 12.871 -19.072 -13.179 1.00 0.00 C ATOM 11 O SER A 2 12.539 -19.457 -12.058 1.00 0.00 O ATOM 12 CB SER A 2 15.217 -19.616 -12.503 1.00 0.00 C ATOM 13 OG SER A 2 14.879 -20.890 -11.983 1.00 0.00 O ATOM 0 H SER A 2 15.028 -18.124 -15.295 1.00 0.00 H new ATOM 0 HA SER A 2 14.326 -20.039 -14.413 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.256 -19.619 -12.834 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.135 -18.865 -11.717 1.00 0.00 H new ATOM 0 HG SER A 2 13.925 -20.910 -11.761 1.00 0.00 H new ATOM 19 N SER A 3 12.024 -18.494 -14.026 1.00 0.00 N ATOM 20 CA SER A 3 10.626 -18.272 -13.676 1.00 0.00 C ATOM 21 C SER A 3 9.711 -19.180 -14.492 1.00 0.00 C ATOM 22 O SER A 3 10.040 -19.566 -15.613 1.00 0.00 O ATOM 23 CB SER A 3 10.248 -16.807 -13.906 1.00 0.00 C ATOM 24 OG SER A 3 9.041 -16.482 -13.238 1.00 0.00 O ATOM 0 H SER A 3 12.282 -18.171 -14.959 1.00 0.00 H new ATOM 0 HA SER A 3 10.498 -18.511 -12.620 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.050 -16.161 -13.550 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.138 -16.620 -14.974 1.00 0.00 H new ATOM 0 HG SER A 3 8.821 -15.541 -13.399 1.00 0.00 H new ATOM 30 N GLY A 4 8.559 -19.516 -13.920 1.00 0.00 N ATOM 31 CA GLY A 4 7.613 -20.376 -14.608 1.00 0.00 C ATOM 32 C GLY A 4 6.336 -20.583 -13.817 1.00 0.00 C ATOM 33 O GLY A 4 5.255 -20.197 -14.259 1.00 0.00 O ATOM 0 H GLY A 4 8.264 -19.209 -12.993 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.370 -19.941 -15.577 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.079 -21.343 -14.800 1.00 0.00 H new ATOM 37 N SER A 5 6.462 -21.195 -12.644 1.00 0.00 N ATOM 38 CA SER A 5 5.308 -21.458 -11.792 1.00 0.00 C ATOM 39 C SER A 5 4.549 -20.169 -11.492 1.00 0.00 C ATOM 40 O SER A 5 5.148 -19.103 -11.345 1.00 0.00 O ATOM 41 CB SER A 5 5.752 -22.118 -10.484 1.00 0.00 C ATOM 42 OG SER A 5 6.648 -21.283 -9.771 1.00 0.00 O ATOM 0 H SER A 5 7.351 -21.518 -12.262 1.00 0.00 H new ATOM 0 HA SER A 5 4.642 -22.136 -12.325 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.880 -22.332 -9.866 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.232 -23.073 -10.699 1.00 0.00 H new ATOM 0 HG SER A 5 6.916 -21.726 -8.939 1.00 0.00 H new ATOM 48 N SER A 6 3.227 -20.275 -11.402 1.00 0.00 N ATOM 49 CA SER A 6 2.385 -19.118 -11.124 1.00 0.00 C ATOM 50 C SER A 6 1.048 -19.549 -10.529 1.00 0.00 C ATOM 51 O SER A 6 0.723 -20.736 -10.499 1.00 0.00 O ATOM 52 CB SER A 6 2.150 -18.311 -12.403 1.00 0.00 C ATOM 53 OG SER A 6 1.505 -19.097 -13.390 1.00 0.00 O ATOM 0 H SER A 6 2.716 -21.150 -11.518 1.00 0.00 H new ATOM 0 HA SER A 6 2.902 -18.491 -10.397 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.543 -17.434 -12.177 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.103 -17.948 -12.788 1.00 0.00 H new ATOM 0 HG SER A 6 1.365 -18.559 -14.197 1.00 0.00 H new ATOM 59 N GLY A 7 0.275 -18.576 -10.056 1.00 0.00 N ATOM 60 CA GLY A 7 -1.018 -18.874 -9.468 1.00 0.00 C ATOM 61 C GLY A 7 -1.645 -17.665 -8.804 1.00 0.00 C ATOM 62 O GLY A 7 -2.834 -17.395 -8.983 1.00 0.00 O ATOM 0 H GLY A 7 0.521 -17.586 -10.070 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.688 -19.248 -10.242 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.904 -19.671 -8.733 1.00 0.00 H new ATOM 66 N THR A 8 -0.846 -16.933 -8.033 1.00 0.00 N ATOM 67 CA THR A 8 -1.331 -15.748 -7.338 1.00 0.00 C ATOM 68 C THR A 8 -1.094 -14.490 -8.165 1.00 0.00 C ATOM 69 O THR A 8 -0.844 -13.415 -7.620 1.00 0.00 O ATOM 70 CB THR A 8 -0.649 -15.583 -5.966 1.00 0.00 C ATOM 71 OG1 THR A 8 -1.233 -14.485 -5.257 1.00 0.00 O ATOM 72 CG2 THR A 8 0.845 -15.351 -6.129 1.00 0.00 C ATOM 0 H THR A 8 0.140 -17.141 -7.875 1.00 0.00 H new ATOM 0 HA THR A 8 -2.402 -15.885 -7.189 1.00 0.00 H new ATOM 0 HB THR A 8 -0.798 -16.501 -5.398 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.315 -13.715 -5.857 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.305 -15.237 -5.147 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.292 -16.202 -6.643 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.011 -14.447 -6.714 1.00 0.00 H new ATOM 80 N GLY A 9 -1.174 -14.630 -9.485 1.00 0.00 N ATOM 81 CA GLY A 9 -0.966 -13.496 -10.366 1.00 0.00 C ATOM 82 C GLY A 9 -2.104 -13.309 -11.349 1.00 0.00 C ATOM 83 O GLY A 9 -3.272 -13.464 -10.992 1.00 0.00 O ATOM 0 H GLY A 9 -1.379 -15.509 -9.960 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.854 -12.591 -9.768 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.034 -13.633 -10.915 1.00 0.00 H new ATOM 87 N GLN A 10 -1.764 -12.974 -12.589 1.00 0.00 N ATOM 88 CA GLN A 10 -2.768 -12.763 -13.626 1.00 0.00 C ATOM 89 C GLN A 10 -3.871 -11.833 -13.134 1.00 0.00 C ATOM 90 O GLN A 10 -5.056 -12.095 -13.340 1.00 0.00 O ATOM 91 CB GLN A 10 -3.369 -14.100 -14.062 1.00 0.00 C ATOM 92 CG GLN A 10 -2.332 -15.111 -14.526 1.00 0.00 C ATOM 93 CD GLN A 10 -2.847 -16.536 -14.483 1.00 0.00 C ATOM 94 OE1 GLN A 10 -3.891 -16.814 -13.891 1.00 0.00 O ATOM 95 NE2 GLN A 10 -2.115 -17.450 -15.110 1.00 0.00 N ATOM 0 H GLN A 10 -0.802 -12.843 -12.900 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.279 -12.296 -14.481 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.931 -14.524 -13.230 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.079 -13.923 -14.870 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.025 -14.870 -15.544 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.445 -15.030 -13.898 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.257 -17.176 -15.588 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.411 -18.426 -15.113 1.00 0.00 H new ATOM 104 N ARG A 11 -3.474 -10.745 -12.482 1.00 0.00 N ATOM 105 CA ARG A 11 -4.429 -9.775 -11.959 1.00 0.00 C ATOM 106 C ARG A 11 -4.843 -8.782 -13.041 1.00 0.00 C ATOM 107 O ARG A 11 -4.087 -8.482 -13.965 1.00 0.00 O ATOM 108 CB ARG A 11 -3.829 -9.027 -10.767 1.00 0.00 C ATOM 109 CG ARG A 11 -3.690 -9.883 -9.519 1.00 0.00 C ATOM 110 CD ARG A 11 -5.033 -10.442 -9.074 1.00 0.00 C ATOM 111 NE ARG A 11 -4.945 -11.110 -7.779 1.00 0.00 N ATOM 112 CZ ARG A 11 -4.547 -12.368 -7.626 1.00 0.00 C ATOM 113 NH1 ARG A 11 -4.200 -13.090 -8.683 1.00 0.00 N ATOM 114 NH2 ARG A 11 -4.494 -12.906 -6.414 1.00 0.00 N ATOM 0 H ARG A 11 -2.497 -10.513 -12.303 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.315 -10.317 -11.629 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.847 -8.644 -11.046 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.455 -8.164 -10.538 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.000 -10.704 -9.714 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.258 -9.288 -8.715 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.761 -9.633 -9.016 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.398 -11.146 -9.821 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.203 -10.582 -6.946 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.238 -12.679 -9.616 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.895 -14.056 -8.563 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.759 -12.353 -5.599 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.188 -13.872 -6.298 1.00 0.00 H new ATOM 128 N PRO A 12 -6.073 -8.259 -12.925 1.00 0.00 N ATOM 129 CA PRO A 12 -6.615 -7.292 -13.884 1.00 0.00 C ATOM 130 C PRO A 12 -5.923 -5.936 -13.794 1.00 0.00 C ATOM 131 O PRO A 12 -6.153 -5.055 -14.623 1.00 0.00 O ATOM 132 CB PRO A 12 -8.084 -7.171 -13.473 1.00 0.00 C ATOM 133 CG PRO A 12 -8.106 -7.538 -12.029 1.00 0.00 C ATOM 134 CD PRO A 12 -7.028 -8.571 -11.849 1.00 0.00 C ATOM 0 HA PRO A 12 -6.472 -7.616 -14.915 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.457 -6.159 -13.630 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.715 -7.838 -14.060 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.920 -6.666 -11.402 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.080 -7.935 -11.742 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.563 -8.499 -10.866 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.422 -9.583 -11.942 1.00 0.00 H new ATOM 142 N TYR A 13 -5.076 -5.775 -12.784 1.00 0.00 N ATOM 143 CA TYR A 13 -4.352 -4.526 -12.584 1.00 0.00 C ATOM 144 C TYR A 13 -2.881 -4.791 -12.279 1.00 0.00 C ATOM 145 O TYR A 13 -2.523 -5.137 -11.154 1.00 0.00 O ATOM 146 CB TYR A 13 -4.984 -3.722 -11.447 1.00 0.00 C ATOM 147 CG TYR A 13 -6.486 -3.593 -11.558 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.065 -2.826 -12.562 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.327 -4.239 -10.661 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.437 -2.705 -12.667 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.700 -4.125 -10.759 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.250 -3.356 -11.763 1.00 0.00 C ATOM 153 OH TYR A 13 -10.618 -3.240 -11.865 1.00 0.00 O ATOM 0 H TYR A 13 -4.874 -6.495 -12.090 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.414 -3.948 -13.506 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.738 -4.197 -10.497 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.543 -2.726 -11.429 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.431 -2.316 -13.272 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.900 -4.841 -9.873 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.871 -2.104 -13.453 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.339 -4.635 -10.054 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.044 -3.761 -11.153 1.00 0.00 H new ATOM 163 N GLU A 14 -2.034 -4.624 -13.290 1.00 0.00 N ATOM 164 CA GLU A 14 -0.601 -4.846 -13.129 1.00 0.00 C ATOM 165 C GLU A 14 0.187 -3.588 -13.485 1.00 0.00 C ATOM 166 O GLU A 14 -0.220 -2.809 -14.347 1.00 0.00 O ATOM 167 CB GLU A 14 -0.142 -6.013 -14.005 1.00 0.00 C ATOM 168 CG GLU A 14 -0.368 -7.375 -13.371 1.00 0.00 C ATOM 169 CD GLU A 14 0.035 -8.518 -14.283 1.00 0.00 C ATOM 170 OE1 GLU A 14 -0.323 -8.478 -15.479 1.00 0.00 O ATOM 171 OE2 GLU A 14 0.710 -9.451 -13.801 1.00 0.00 O ATOM 0 H GLU A 14 -2.314 -4.336 -14.228 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.412 -5.089 -12.084 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.672 -5.972 -14.957 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.919 -5.896 -14.225 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.200 -7.438 -12.443 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.421 -7.479 -13.108 1.00 0.00 H new ATOM 178 N CYS A 15 1.317 -3.396 -12.813 1.00 0.00 N ATOM 179 CA CYS A 15 2.163 -2.234 -13.056 1.00 0.00 C ATOM 180 C CYS A 15 3.198 -2.530 -14.138 1.00 0.00 C ATOM 181 O CYS A 15 3.610 -3.677 -14.320 1.00 0.00 O ATOM 182 CB CYS A 15 2.867 -1.811 -11.765 1.00 0.00 C ATOM 183 SG CYS A 15 4.227 -0.625 -12.014 1.00 0.00 S ATOM 0 H CYS A 15 1.668 -4.030 -12.096 1.00 0.00 H new ATOM 0 HA CYS A 15 1.527 -1.419 -13.400 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.133 -1.369 -11.091 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.260 -2.699 -11.270 1.00 0.00 H new ATOM 188 N ILE A 16 3.613 -1.490 -14.853 1.00 0.00 N ATOM 189 CA ILE A 16 4.600 -1.639 -15.915 1.00 0.00 C ATOM 190 C ILE A 16 5.972 -1.153 -15.462 1.00 0.00 C ATOM 191 O ILE A 16 6.995 -1.742 -15.811 1.00 0.00 O ATOM 192 CB ILE A 16 4.186 -0.864 -17.180 1.00 0.00 C ATOM 193 CG1 ILE A 16 2.871 -1.415 -17.735 1.00 0.00 C ATOM 194 CG2 ILE A 16 5.283 -0.940 -18.231 1.00 0.00 C ATOM 195 CD1 ILE A 16 2.727 -2.912 -17.573 1.00 0.00 C ATOM 0 H ILE A 16 3.281 -0.535 -14.716 1.00 0.00 H new ATOM 0 HA ILE A 16 4.653 -2.702 -16.150 1.00 0.00 H new ATOM 0 HB ILE A 16 4.036 0.182 -16.914 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.039 -0.922 -17.233 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.799 -1.164 -18.793 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.975 -0.388 -19.119 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.199 -0.505 -17.832 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.461 -1.982 -18.496 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.772 -3.233 -17.988 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.539 -3.415 -18.099 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.767 -3.169 -16.514 1.00 0.00 H new ATOM 207 N GLU A 17 5.986 -0.078 -14.681 1.00 0.00 N ATOM 208 CA GLU A 17 7.234 0.485 -14.179 1.00 0.00 C ATOM 209 C GLU A 17 8.152 -0.612 -13.649 1.00 0.00 C ATOM 210 O GLU A 17 9.197 -0.900 -14.234 1.00 0.00 O ATOM 211 CB GLU A 17 6.951 1.506 -13.075 1.00 0.00 C ATOM 212 CG GLU A 17 6.518 2.865 -13.599 1.00 0.00 C ATOM 213 CD GLU A 17 7.465 3.414 -14.649 1.00 0.00 C ATOM 214 OE1 GLU A 17 7.336 3.022 -15.827 1.00 0.00 O ATOM 215 OE2 GLU A 17 8.335 4.236 -14.292 1.00 0.00 O ATOM 0 H GLU A 17 5.148 0.420 -14.382 1.00 0.00 H new ATOM 0 HA GLU A 17 7.736 0.986 -15.007 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.173 1.114 -12.420 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.847 1.629 -12.467 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.517 2.784 -14.024 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.456 3.568 -12.768 1.00 0.00 H new ATOM 222 N CYS A 18 7.754 -1.223 -12.538 1.00 0.00 N ATOM 223 CA CYS A 18 8.540 -2.288 -11.927 1.00 0.00 C ATOM 224 C CYS A 18 8.020 -3.659 -12.351 1.00 0.00 C ATOM 225 O CYS A 18 8.796 -4.552 -12.686 1.00 0.00 O ATOM 226 CB CYS A 18 8.504 -2.166 -10.402 1.00 0.00 C ATOM 227 SG CYS A 18 6.825 -2.160 -9.696 1.00 0.00 S ATOM 0 H CYS A 18 6.891 -0.998 -12.042 1.00 0.00 H new ATOM 0 HA CYS A 18 9.570 -2.188 -12.269 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.066 -2.993 -9.969 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.013 -1.247 -10.110 1.00 0.00 H new ATOM 232 N GLY A 19 6.700 -3.816 -12.333 1.00 0.00 N ATOM 233 CA GLY A 19 6.098 -5.080 -12.717 1.00 0.00 C ATOM 234 C GLY A 19 5.520 -5.831 -11.534 1.00 0.00 C ATOM 235 O GLY A 19 6.158 -6.731 -10.988 1.00 0.00 O ATOM 0 H GLY A 19 6.037 -3.091 -12.060 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.310 -4.896 -13.447 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.847 -5.702 -13.207 1.00 0.00 H new ATOM 239 N LYS A 20 4.309 -5.459 -11.134 1.00 0.00 N ATOM 240 CA LYS A 20 3.643 -6.103 -10.007 1.00 0.00 C ATOM 241 C LYS A 20 2.164 -6.326 -10.305 1.00 0.00 C ATOM 242 O LYS A 20 1.663 -5.917 -11.351 1.00 0.00 O ATOM 243 CB LYS A 20 3.798 -5.253 -8.744 1.00 0.00 C ATOM 244 CG LYS A 20 3.815 -6.067 -7.462 1.00 0.00 C ATOM 245 CD LYS A 20 4.636 -5.385 -6.380 1.00 0.00 C ATOM 246 CE LYS A 20 3.798 -4.397 -5.584 1.00 0.00 C ATOM 247 NZ LYS A 20 2.916 -5.083 -4.600 1.00 0.00 N ATOM 0 H LYS A 20 3.768 -4.714 -11.574 1.00 0.00 H new ATOM 0 HA LYS A 20 4.113 -7.073 -9.844 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.723 -4.680 -8.813 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.980 -4.534 -8.697 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.794 -6.212 -7.108 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.226 -7.056 -7.663 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.050 -6.137 -5.708 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.479 -4.865 -6.835 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.455 -3.703 -5.060 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.189 -3.805 -6.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.054 -4.520 -4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.658 -6.023 -4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.419 -5.186 -3.695 1.00 0.00 H new ATOM 261 N ALA A 21 1.471 -6.977 -9.376 1.00 0.00 N ATOM 262 CA ALA A 21 0.048 -7.252 -9.538 1.00 0.00 C ATOM 263 C ALA A 21 -0.735 -6.840 -8.295 1.00 0.00 C ATOM 264 O ALA A 21 -0.383 -7.213 -7.176 1.00 0.00 O ATOM 265 CB ALA A 21 -0.174 -8.726 -9.839 1.00 0.00 C ATOM 0 H ALA A 21 1.871 -7.324 -8.504 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.318 -6.662 -10.379 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.241 -8.917 -9.957 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.346 -8.992 -10.759 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.213 -9.328 -9.017 1.00 0.00 H new ATOM 271 N PHE A 22 -1.797 -6.069 -8.500 1.00 0.00 N ATOM 272 CA PHE A 22 -2.629 -5.605 -7.396 1.00 0.00 C ATOM 273 C PHE A 22 -4.053 -6.139 -7.526 1.00 0.00 C ATOM 274 O PHE A 22 -4.542 -6.373 -8.631 1.00 0.00 O ATOM 275 CB PHE A 22 -2.648 -4.076 -7.351 1.00 0.00 C ATOM 276 CG PHE A 22 -1.287 -3.464 -7.179 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.374 -3.472 -8.221 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.922 -2.881 -5.977 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.880 -2.910 -8.065 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.330 -2.317 -5.816 1.00 0.00 C ATOM 281 CZ PHE A 22 1.231 -2.331 -6.862 1.00 0.00 C ATOM 0 H PHE A 22 -2.102 -5.752 -9.420 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.201 -5.983 -6.468 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.093 -3.699 -8.272 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.289 -3.753 -6.531 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.644 -3.922 -9.165 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.623 -2.867 -5.156 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.584 -2.924 -8.884 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.603 -1.866 -4.873 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.209 -1.890 -6.739 1.00 0.00 H new ATOM 291 N LYS A 23 -4.712 -6.331 -6.388 1.00 0.00 N ATOM 292 CA LYS A 23 -6.080 -6.837 -6.372 1.00 0.00 C ATOM 293 C LYS A 23 -7.057 -5.780 -6.878 1.00 0.00 C ATOM 294 O LYS A 23 -7.967 -6.080 -7.652 1.00 0.00 O ATOM 295 CB LYS A 23 -6.468 -7.270 -4.957 1.00 0.00 C ATOM 296 CG LYS A 23 -6.365 -6.157 -3.930 1.00 0.00 C ATOM 297 CD LYS A 23 -6.321 -6.706 -2.514 1.00 0.00 C ATOM 298 CE LYS A 23 -5.995 -5.617 -1.503 1.00 0.00 C ATOM 299 NZ LYS A 23 -7.126 -4.665 -1.330 1.00 0.00 N ATOM 0 H LYS A 23 -4.321 -6.144 -5.465 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.130 -7.700 -7.036 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.490 -7.648 -4.969 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.827 -8.096 -4.650 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.468 -5.567 -4.120 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.217 -5.485 -4.034 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.282 -7.157 -2.267 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.573 -7.497 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.754 -6.073 -0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.109 -5.073 -1.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.865 -3.938 -0.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.340 -4.211 -2.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.965 -5.180 -0.995 1.00 0.00 H new ATOM 313 N THR A 24 -6.862 -4.541 -6.437 1.00 0.00 N ATOM 314 CA THR A 24 -7.726 -3.440 -6.844 1.00 0.00 C ATOM 315 C THR A 24 -6.930 -2.353 -7.559 1.00 0.00 C ATOM 316 O THR A 24 -5.758 -2.128 -7.258 1.00 0.00 O ATOM 317 CB THR A 24 -8.452 -2.818 -5.637 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.497 -2.361 -4.673 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.388 -3.828 -4.990 1.00 0.00 C ATOM 0 H THR A 24 -6.113 -4.275 -5.798 1.00 0.00 H new ATOM 0 HA THR A 24 -8.466 -3.856 -7.528 1.00 0.00 H new ATOM 0 HB THR A 24 -9.042 -1.973 -5.992 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.967 -1.965 -3.909 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.890 -3.366 -4.140 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.132 -4.153 -5.718 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.814 -4.689 -4.649 1.00 0.00 H new ATOM 327 N LYS A 25 -7.575 -1.681 -8.507 1.00 0.00 N ATOM 328 CA LYS A 25 -6.929 -0.616 -9.264 1.00 0.00 C ATOM 329 C LYS A 25 -6.440 0.492 -8.336 1.00 0.00 C ATOM 330 O LYS A 25 -5.257 0.832 -8.328 1.00 0.00 O ATOM 331 CB LYS A 25 -7.897 -0.038 -10.299 1.00 0.00 C ATOM 332 CG LYS A 25 -7.321 1.125 -11.088 1.00 0.00 C ATOM 333 CD LYS A 25 -7.609 2.454 -10.411 1.00 0.00 C ATOM 334 CE LYS A 25 -9.103 2.721 -10.318 1.00 0.00 C ATOM 335 NZ LYS A 25 -9.399 4.171 -10.155 1.00 0.00 N ATOM 0 H LYS A 25 -8.545 -1.856 -8.769 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.068 -1.042 -9.779 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.188 -0.827 -10.992 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.804 0.292 -9.792 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.244 0.996 -11.195 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.743 1.129 -12.093 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.175 2.455 -9.411 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.129 3.259 -10.968 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.595 2.349 -11.217 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.519 2.169 -9.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.428 4.311 -10.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.951 4.521 -9.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.025 4.696 -10.971 1.00 0.00 H new ATOM 349 N SER A 26 -7.359 1.051 -7.554 1.00 0.00 N ATOM 350 CA SER A 26 -7.021 2.122 -6.624 1.00 0.00 C ATOM 351 C SER A 26 -5.680 1.852 -5.948 1.00 0.00 C ATOM 352 O SER A 26 -4.764 2.672 -6.012 1.00 0.00 O ATOM 353 CB SER A 26 -8.117 2.272 -5.566 1.00 0.00 C ATOM 354 OG SER A 26 -9.372 2.541 -6.167 1.00 0.00 O ATOM 0 H SER A 26 -8.342 0.780 -7.546 1.00 0.00 H new ATOM 0 HA SER A 26 -6.942 3.050 -7.190 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.182 1.360 -4.973 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.858 3.079 -4.881 1.00 0.00 H new ATOM 0 HG SER A 26 -10.056 2.631 -5.471 1.00 0.00 H new ATOM 360 N SER A 27 -5.573 0.696 -5.301 1.00 0.00 N ATOM 361 CA SER A 27 -4.345 0.319 -4.609 1.00 0.00 C ATOM 362 C SER A 27 -3.131 0.518 -5.511 1.00 0.00 C ATOM 363 O SER A 27 -2.167 1.187 -5.135 1.00 0.00 O ATOM 364 CB SER A 27 -4.421 -1.139 -4.151 1.00 0.00 C ATOM 365 OG SER A 27 -3.373 -1.445 -3.248 1.00 0.00 O ATOM 0 H SER A 27 -6.321 0.005 -5.241 1.00 0.00 H new ATOM 0 HA SER A 27 -4.236 0.962 -3.736 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.383 -1.324 -3.673 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.364 -1.799 -5.017 1.00 0.00 H new ATOM 0 HG SER A 27 -3.445 -2.382 -2.969 1.00 0.00 H new ATOM 371 N LEU A 28 -3.184 -0.068 -6.702 1.00 0.00 N ATOM 372 CA LEU A 28 -2.089 0.045 -7.659 1.00 0.00 C ATOM 373 C LEU A 28 -1.751 1.507 -7.931 1.00 0.00 C ATOM 374 O LEU A 28 -0.580 1.879 -8.013 1.00 0.00 O ATOM 375 CB LEU A 28 -2.454 -0.658 -8.967 1.00 0.00 C ATOM 376 CG LEU A 28 -1.649 -0.244 -10.200 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.258 -0.857 -10.159 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.376 -0.651 -11.473 1.00 0.00 C ATOM 0 H LEU A 28 -3.973 -0.626 -7.028 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.212 -0.437 -7.227 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.335 -1.732 -8.824 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.510 -0.478 -9.170 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.546 0.841 -10.196 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.300 -0.552 -11.044 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.264 -0.516 -9.265 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.340 -1.944 -10.139 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.789 -0.348 -12.340 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.510 -1.733 -11.485 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.351 -0.164 -11.507 1.00 0.00 H new ATOM 390 N ILE A 29 -2.783 2.332 -8.069 1.00 0.00 N ATOM 391 CA ILE A 29 -2.596 3.754 -8.328 1.00 0.00 C ATOM 392 C ILE A 29 -1.608 4.367 -7.341 1.00 0.00 C ATOM 393 O ILE A 29 -0.619 4.983 -7.739 1.00 0.00 O ATOM 394 CB ILE A 29 -3.928 4.521 -8.247 1.00 0.00 C ATOM 395 CG1 ILE A 29 -4.986 3.844 -9.120 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.732 5.969 -8.671 1.00 0.00 C ATOM 397 CD1 ILE A 29 -4.430 3.262 -10.401 1.00 0.00 C ATOM 0 H ILE A 29 -3.758 2.040 -8.006 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.198 3.841 -9.339 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.275 4.509 -7.214 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.464 3.050 -8.547 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.761 4.570 -9.366 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.683 6.498 -8.608 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.007 6.446 -8.012 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.366 6.001 -9.697 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.236 2.798 -10.970 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.977 4.056 -10.995 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.676 2.512 -10.163 1.00 0.00 H new ATOM 409 N CYS A 30 -1.882 4.192 -6.053 1.00 0.00 N ATOM 410 CA CYS A 30 -1.017 4.727 -5.008 1.00 0.00 C ATOM 411 C CYS A 30 0.417 4.238 -5.185 1.00 0.00 C ATOM 412 O CYS A 30 1.362 4.863 -4.703 1.00 0.00 O ATOM 413 CB CYS A 30 -1.539 4.324 -3.628 1.00 0.00 C ATOM 414 SG CYS A 30 -2.835 5.408 -2.984 1.00 0.00 S ATOM 0 H CYS A 30 -2.696 3.684 -5.708 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.023 5.814 -5.088 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.925 3.306 -3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.706 4.314 -2.925 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.213 4.985 -1.814 1.00 0.00 H new ATOM 420 N HIS A 31 0.572 3.115 -5.880 1.00 0.00 N ATOM 421 CA HIS A 31 1.891 2.541 -6.121 1.00 0.00 C ATOM 422 C HIS A 31 2.501 3.100 -7.402 1.00 0.00 C ATOM 423 O HIS A 31 3.721 3.227 -7.516 1.00 0.00 O ATOM 424 CB HIS A 31 1.799 1.017 -6.208 1.00 0.00 C ATOM 425 CG HIS A 31 2.900 0.395 -7.010 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.090 -0.026 -6.455 1.00 0.00 N ATOM 427 CD2 HIS A 31 2.987 0.122 -8.333 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.862 -0.529 -7.401 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.215 -0.452 -8.551 1.00 0.00 N ATOM 0 H HIS A 31 -0.199 2.585 -6.286 1.00 0.00 H new ATOM 0 HA HIS A 31 2.536 2.811 -5.285 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.816 0.602 -5.200 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.840 0.744 -6.649 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.336 0.041 -5.467 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.231 0.319 -9.079 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.853 -0.934 -7.259 1.00 0.00 H new ATOM 437 N ARG A 32 1.646 3.430 -8.364 1.00 0.00 N ATOM 438 CA ARG A 32 2.102 3.973 -9.638 1.00 0.00 C ATOM 439 C ARG A 32 2.662 5.381 -9.460 1.00 0.00 C ATOM 440 O ARG A 32 3.727 5.707 -9.984 1.00 0.00 O ATOM 441 CB ARG A 32 0.953 3.994 -10.648 1.00 0.00 C ATOM 442 CG ARG A 32 0.759 2.673 -11.376 1.00 0.00 C ATOM 443 CD ARG A 32 -0.265 2.799 -12.494 1.00 0.00 C ATOM 444 NE ARG A 32 0.090 3.847 -13.447 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.782 4.420 -14.268 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.055 4.050 -14.252 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.382 5.367 -15.107 1.00 0.00 N ATOM 0 H ARG A 32 0.634 3.331 -8.286 1.00 0.00 H new ATOM 0 HA ARG A 32 2.897 3.329 -10.015 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.030 4.253 -10.130 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.139 4.779 -11.381 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.711 2.340 -11.789 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.435 1.910 -10.668 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.349 1.847 -13.017 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.244 3.015 -12.066 1.00 0.00 H new ATOM 0 HE ARG A 32 1.061 4.156 -13.484 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.367 3.323 -13.608 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.723 4.492 -14.884 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.596 5.655 -15.122 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.053 5.807 -15.737 1.00 0.00 H new ATOM 461 N ARG A 33 1.936 6.211 -8.718 1.00 0.00 N ATOM 462 CA ARG A 33 2.359 7.585 -8.472 1.00 0.00 C ATOM 463 C ARG A 33 3.439 7.636 -7.395 1.00 0.00 C ATOM 464 O ARG A 33 4.252 8.560 -7.362 1.00 0.00 O ATOM 465 CB ARG A 33 1.163 8.442 -8.052 1.00 0.00 C ATOM 466 CG ARG A 33 0.933 8.471 -6.550 1.00 0.00 C ATOM 467 CD ARG A 33 -0.341 9.223 -6.196 1.00 0.00 C ATOM 468 NE ARG A 33 -0.096 10.648 -5.990 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.061 11.538 -6.975 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.256 11.152 -8.229 1.00 0.00 N ATOM 471 NH2 ARG A 33 0.167 12.818 -6.708 1.00 0.00 N ATOM 0 H ARG A 33 1.052 5.956 -8.277 1.00 0.00 H new ATOM 0 HA ARG A 33 2.774 7.983 -9.398 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.314 9.461 -8.408 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.266 8.063 -8.541 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.872 7.451 -6.170 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.784 8.944 -6.060 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.072 9.093 -6.994 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.775 8.795 -5.292 1.00 0.00 H new ATOM 0 HE ARG A 33 0.057 10.978 -5.037 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.433 10.170 -8.438 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.229 11.838 -8.984 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.316 13.119 -5.745 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.194 13.500 -7.466 1.00 0.00 H new ATOM 485 N SER A 34 3.440 6.639 -6.517 1.00 0.00 N ATOM 486 CA SER A 34 4.416 6.573 -5.436 1.00 0.00 C ATOM 487 C SER A 34 5.825 6.381 -5.988 1.00 0.00 C ATOM 488 O SER A 34 6.809 6.779 -5.364 1.00 0.00 O ATOM 489 CB SER A 34 4.072 5.431 -4.478 1.00 0.00 C ATOM 490 OG SER A 34 5.174 5.112 -3.647 1.00 0.00 O ATOM 0 H SER A 34 2.776 5.865 -6.533 1.00 0.00 H new ATOM 0 HA SER A 34 4.382 7.517 -4.892 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.218 5.714 -3.862 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.776 4.551 -5.048 1.00 0.00 H new ATOM 0 HG SER A 34 4.928 4.380 -3.043 1.00 0.00 H new ATOM 496 N HIS A 35 5.915 5.767 -7.164 1.00 0.00 N ATOM 497 CA HIS A 35 7.203 5.521 -7.802 1.00 0.00 C ATOM 498 C HIS A 35 8.053 6.788 -7.815 1.00 0.00 C ATOM 499 O HIS A 35 9.006 6.918 -7.046 1.00 0.00 O ATOM 500 CB HIS A 35 7.000 5.014 -9.230 1.00 0.00 C ATOM 501 CG HIS A 35 6.835 3.529 -9.321 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.693 2.637 -8.712 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.902 2.778 -9.952 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.296 1.403 -8.967 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.211 1.461 -9.717 1.00 0.00 N ATOM 0 H HIS A 35 5.111 5.431 -7.694 1.00 0.00 H new ATOM 0 HA HIS A 35 7.727 4.759 -7.225 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.120 5.496 -9.656 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.853 5.314 -9.838 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.507 2.891 -8.152 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.069 3.146 -10.533 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.777 0.500 -8.621 1.00 0.00 H new ATOM 513 N THR A 36 7.703 7.721 -8.695 1.00 0.00 N ATOM 514 CA THR A 36 8.434 8.976 -8.810 1.00 0.00 C ATOM 515 C THR A 36 8.117 9.906 -7.645 1.00 0.00 C ATOM 516 O THR A 36 6.958 10.067 -7.264 1.00 0.00 O ATOM 517 CB THR A 36 8.108 9.698 -10.132 1.00 0.00 C ATOM 518 OG1 THR A 36 8.975 10.824 -10.302 1.00 0.00 O ATOM 519 CG2 THR A 36 6.658 10.160 -10.152 1.00 0.00 C ATOM 0 H THR A 36 6.917 7.631 -9.339 1.00 0.00 H new ATOM 0 HA THR A 36 9.495 8.726 -8.793 1.00 0.00 H new ATOM 0 HB THR A 36 8.261 8.996 -10.952 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.762 11.276 -11.145 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.451 10.667 -11.094 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.000 9.297 -10.052 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.484 10.847 -9.324 1.00 0.00 H new ATOM 527 N GLY A 37 9.154 10.518 -7.082 1.00 0.00 N ATOM 528 CA GLY A 37 8.964 11.425 -5.965 1.00 0.00 C ATOM 529 C GLY A 37 10.276 11.859 -5.341 1.00 0.00 C ATOM 530 O GLY A 37 10.825 12.901 -5.697 1.00 0.00 O ATOM 0 H GLY A 37 10.123 10.402 -7.379 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.418 12.305 -6.304 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.348 10.940 -5.208 1.00 0.00 H new ATOM 534 N GLU A 38 10.777 11.058 -4.406 1.00 0.00 N ATOM 535 CA GLU A 38 12.031 11.367 -3.729 1.00 0.00 C ATOM 536 C GLU A 38 13.100 10.331 -4.064 1.00 0.00 C ATOM 537 O GLU A 38 13.311 9.375 -3.318 1.00 0.00 O ATOM 538 CB GLU A 38 11.819 11.425 -2.215 1.00 0.00 C ATOM 539 CG GLU A 38 10.882 12.536 -1.773 1.00 0.00 C ATOM 540 CD GLU A 38 11.577 13.880 -1.671 1.00 0.00 C ATOM 541 OE1 GLU A 38 11.886 14.469 -2.728 1.00 0.00 O ATOM 542 OE2 GLU A 38 11.813 14.342 -0.535 1.00 0.00 O ATOM 0 H GLU A 38 10.334 10.191 -4.100 1.00 0.00 H new ATOM 0 HA GLU A 38 12.371 12.342 -4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.421 10.469 -1.876 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.784 11.560 -1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.055 12.611 -2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.452 12.279 -0.805 1.00 0.00 H new ATOM 549 N LYS A 39 13.773 10.528 -5.193 1.00 0.00 N ATOM 550 CA LYS A 39 14.821 9.613 -5.630 1.00 0.00 C ATOM 551 C LYS A 39 15.608 10.204 -6.795 1.00 0.00 C ATOM 552 O LYS A 39 15.103 11.019 -7.567 1.00 0.00 O ATOM 553 CB LYS A 39 14.215 8.269 -6.040 1.00 0.00 C ATOM 554 CG LYS A 39 13.090 8.392 -7.053 1.00 0.00 C ATOM 555 CD LYS A 39 13.618 8.372 -8.477 1.00 0.00 C ATOM 556 CE LYS A 39 13.995 6.964 -8.911 1.00 0.00 C ATOM 557 NZ LYS A 39 13.944 6.807 -10.391 1.00 0.00 N ATOM 0 H LYS A 39 13.611 11.314 -5.822 1.00 0.00 H new ATOM 0 HA LYS A 39 15.504 9.457 -4.795 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.000 7.638 -6.457 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.838 7.764 -5.151 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.383 7.574 -6.914 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.543 9.319 -6.880 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.862 8.772 -9.152 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.489 9.023 -8.553 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.999 6.731 -8.556 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.318 6.247 -8.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.207 5.834 -10.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.980 7.004 -10.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.609 7.473 -10.834 1.00 0.00 H new ATOM 571 N PRO A 40 16.875 9.784 -6.927 1.00 0.00 N ATOM 572 CA PRO A 40 17.758 10.258 -7.997 1.00 0.00 C ATOM 573 C PRO A 40 17.340 9.737 -9.367 1.00 0.00 C ATOM 574 O PRO A 40 17.096 8.543 -9.540 1.00 0.00 O ATOM 575 CB PRO A 40 19.126 9.692 -7.605 1.00 0.00 C ATOM 576 CG PRO A 40 18.816 8.494 -6.776 1.00 0.00 C ATOM 577 CD PRO A 40 17.543 8.815 -6.043 1.00 0.00 C ATOM 0 HA PRO A 40 17.740 11.344 -8.088 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.711 9.424 -8.485 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.710 10.421 -7.044 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.694 7.609 -7.400 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.626 8.283 -6.078 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.933 7.925 -5.889 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.742 9.240 -5.059 1.00 0.00 H new ATOM 585 N SER A 41 17.259 10.640 -10.339 1.00 0.00 N ATOM 586 CA SER A 41 16.867 10.272 -11.695 1.00 0.00 C ATOM 587 C SER A 41 18.038 9.652 -12.450 1.00 0.00 C ATOM 588 O SER A 41 19.200 9.921 -12.146 1.00 0.00 O ATOM 589 CB SER A 41 16.350 11.498 -12.450 1.00 0.00 C ATOM 590 OG SER A 41 15.141 11.974 -11.882 1.00 0.00 O ATOM 0 H SER A 41 17.460 11.632 -10.213 1.00 0.00 H new ATOM 0 HA SER A 41 16.069 9.533 -11.628 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.102 12.287 -12.427 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.188 11.243 -13.497 1.00 0.00 H new ATOM 0 HG SER A 41 14.832 12.759 -12.381 1.00 0.00 H new ATOM 596 N GLY A 42 17.724 8.819 -13.438 1.00 0.00 N ATOM 597 CA GLY A 42 18.760 8.173 -14.222 1.00 0.00 C ATOM 598 C GLY A 42 18.350 6.795 -14.702 1.00 0.00 C ATOM 599 O GLY A 42 18.880 5.776 -14.259 1.00 0.00 O ATOM 0 H GLY A 42 16.770 8.580 -13.709 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.002 8.797 -15.082 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.667 8.091 -13.623 1.00 0.00 H new ATOM 603 N PRO A 43 17.381 6.751 -15.629 1.00 0.00 N ATOM 604 CA PRO A 43 16.878 5.493 -16.188 1.00 0.00 C ATOM 605 C PRO A 43 17.902 4.806 -17.085 1.00 0.00 C ATOM 606 O PRO A 43 18.196 5.280 -18.183 1.00 0.00 O ATOM 607 CB PRO A 43 15.660 5.931 -17.006 1.00 0.00 C ATOM 608 CG PRO A 43 15.931 7.353 -17.358 1.00 0.00 C ATOM 609 CD PRO A 43 16.703 7.926 -16.202 1.00 0.00 C ATOM 0 HA PRO A 43 16.648 4.765 -15.410 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.542 5.318 -17.899 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.740 5.834 -16.429 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.503 7.424 -18.283 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.001 7.900 -17.516 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.417 8.681 -16.530 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.045 8.404 -15.476 1.00 0.00 H new ATOM 617 N SER A 44 18.442 3.688 -16.611 1.00 0.00 N ATOM 618 CA SER A 44 19.436 2.938 -17.369 1.00 0.00 C ATOM 619 C SER A 44 18.812 1.701 -18.009 1.00 0.00 C ATOM 620 O SER A 44 18.873 1.520 -19.225 1.00 0.00 O ATOM 621 CB SER A 44 20.596 2.526 -16.461 1.00 0.00 C ATOM 622 OG SER A 44 21.623 1.889 -17.202 1.00 0.00 O ATOM 0 H SER A 44 18.208 3.282 -15.705 1.00 0.00 H new ATOM 0 HA SER A 44 19.815 3.583 -18.161 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.998 3.405 -15.958 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.233 1.853 -15.684 1.00 0.00 H new ATOM 0 HG SER A 44 22.353 1.637 -16.599 1.00 0.00 H new ATOM 628 N SER A 45 18.211 0.853 -17.180 1.00 0.00 N ATOM 629 CA SER A 45 17.579 -0.369 -17.663 1.00 0.00 C ATOM 630 C SER A 45 16.399 -0.046 -18.575 1.00 0.00 C ATOM 631 O SER A 45 15.826 1.040 -18.507 1.00 0.00 O ATOM 632 CB SER A 45 17.108 -1.224 -16.485 1.00 0.00 C ATOM 633 OG SER A 45 16.728 -2.520 -16.916 1.00 0.00 O ATOM 0 H SER A 45 18.149 0.990 -16.171 1.00 0.00 H new ATOM 0 HA SER A 45 18.317 -0.929 -18.237 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.906 -1.302 -15.746 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.265 -0.739 -15.993 1.00 0.00 H new ATOM 0 HG SER A 45 16.433 -3.048 -16.145 1.00 0.00 H new ATOM 639 N GLY A 46 16.042 -0.999 -19.430 1.00 0.00 N ATOM 640 CA GLY A 46 14.933 -0.799 -20.345 1.00 0.00 C ATOM 641 C GLY A 46 15.236 0.243 -21.404 1.00 0.00 C ATOM 642 O GLY A 46 15.232 -0.089 -22.588 1.00 0.00 O ATOM 0 H GLY A 46 16.501 -1.907 -19.506 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.690 -1.745 -20.829 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.051 -0.494 -19.781 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 5.520 -0.375 -10.018 1.00 0.00 ZN