USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 307 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 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 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.01 K(o=-2,f=-2.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0763 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 32 GLN : amide:sc=-0.00116 X(o=-0.0012,f=0) USER MOD Single : A 36 THR OG1 : rot 31:sc= -0.477 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 -8.927 7.577 2.861 1.00 0.00 N ATOM 2 CA GLY A 1 -8.773 8.149 4.186 1.00 0.00 C ATOM 3 C GLY A 1 -7.898 7.298 5.086 1.00 0.00 C ATOM 4 O GLY A 1 -6.674 7.427 5.075 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.533 8.195 2.284 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.994 7.489 2.410 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.365 6.637 2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.340 9.146 4.100 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.755 8.266 4.644 1.00 0.00 H new ATOM 8 N SER A 2 -8.527 6.428 5.869 1.00 0.00 N ATOM 9 CA SER A 2 -7.798 5.556 6.783 1.00 0.00 C ATOM 10 C SER A 2 -8.266 4.111 6.646 1.00 0.00 C ATOM 11 O SER A 2 -9.363 3.846 6.155 1.00 0.00 O ATOM 12 CB SER A 2 -7.982 6.029 8.227 1.00 0.00 C ATOM 13 OG SER A 2 -9.352 6.226 8.528 1.00 0.00 O ATOM 0 H SER A 2 -9.540 6.308 5.889 1.00 0.00 H new ATOM 0 HA SER A 2 -6.740 5.602 6.524 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.558 5.293 8.911 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.435 6.959 8.381 1.00 0.00 H new ATOM 0 HG SER A 2 -9.443 6.526 9.456 1.00 0.00 H new ATOM 19 N SER A 3 -7.425 3.179 7.083 1.00 0.00 N ATOM 20 CA SER A 3 -7.750 1.760 7.006 1.00 0.00 C ATOM 21 C SER A 3 -9.158 1.495 7.529 1.00 0.00 C ATOM 22 O SER A 3 -9.422 1.619 8.724 1.00 0.00 O ATOM 23 CB SER A 3 -6.734 0.938 7.803 1.00 0.00 C ATOM 24 OG SER A 3 -6.960 -0.451 7.638 1.00 0.00 O ATOM 0 H SER A 3 -6.514 3.381 7.494 1.00 0.00 H new ATOM 0 HA SER A 3 -7.708 1.460 5.959 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.724 1.187 7.477 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.800 1.197 8.860 1.00 0.00 H new ATOM 0 HG SER A 3 -6.297 -0.954 8.156 1.00 0.00 H new ATOM 30 N GLY A 4 -10.060 1.129 6.623 1.00 0.00 N ATOM 31 CA GLY A 4 -11.431 0.853 7.011 1.00 0.00 C ATOM 32 C GLY A 4 -11.630 -0.583 7.454 1.00 0.00 C ATOM 33 O GLY A 4 -11.501 -0.898 8.637 1.00 0.00 O ATOM 0 H GLY A 4 -9.866 1.019 5.628 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.718 1.523 7.821 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.093 1.066 6.172 1.00 0.00 H new ATOM 37 N SER A 5 -11.946 -1.456 6.503 1.00 0.00 N ATOM 38 CA SER A 5 -12.169 -2.865 6.803 1.00 0.00 C ATOM 39 C SER A 5 -11.466 -3.756 5.783 1.00 0.00 C ATOM 40 O SER A 5 -11.047 -3.291 4.722 1.00 0.00 O ATOM 41 CB SER A 5 -13.667 -3.174 6.820 1.00 0.00 C ATOM 42 OG SER A 5 -14.257 -2.771 8.044 1.00 0.00 O ATOM 0 H SER A 5 -12.053 -1.212 5.518 1.00 0.00 H new ATOM 0 HA SER A 5 -11.752 -3.071 7.789 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.156 -2.663 5.991 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.823 -4.243 6.672 1.00 0.00 H new ATOM 0 HG SER A 5 -15.215 -2.978 8.029 1.00 0.00 H new ATOM 48 N SER A 6 -11.342 -5.037 6.111 1.00 0.00 N ATOM 49 CA SER A 6 -10.687 -5.993 5.226 1.00 0.00 C ATOM 50 C SER A 6 -11.570 -6.314 4.024 1.00 0.00 C ATOM 51 O SER A 6 -12.292 -7.310 4.018 1.00 0.00 O ATOM 52 CB SER A 6 -10.353 -7.279 5.986 1.00 0.00 C ATOM 53 OG SER A 6 -9.583 -8.159 5.186 1.00 0.00 O ATOM 0 H SER A 6 -11.687 -5.438 6.983 1.00 0.00 H new ATOM 0 HA SER A 6 -9.762 -5.542 4.866 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.804 -7.035 6.896 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.275 -7.774 6.293 1.00 0.00 H new ATOM 0 HG SER A 6 -9.382 -8.972 5.695 1.00 0.00 H new ATOM 59 N GLY A 7 -11.505 -5.461 3.006 1.00 0.00 N ATOM 60 CA GLY A 7 -12.304 -5.670 1.812 1.00 0.00 C ATOM 61 C GLY A 7 -12.470 -7.138 1.475 1.00 0.00 C ATOM 62 O GLY A 7 -11.505 -7.903 1.502 1.00 0.00 O ATOM 0 H GLY A 7 -10.914 -4.630 2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.286 -5.219 1.953 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.836 -5.158 0.971 1.00 0.00 H new ATOM 66 N THR A 8 -13.698 -7.536 1.157 1.00 0.00 N ATOM 67 CA THR A 8 -13.989 -8.923 0.816 1.00 0.00 C ATOM 68 C THR A 8 -13.310 -9.322 -0.489 1.00 0.00 C ATOM 69 O THR A 8 -12.732 -10.403 -0.594 1.00 0.00 O ATOM 70 CB THR A 8 -15.505 -9.164 0.688 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.757 -10.538 0.375 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.105 -8.274 -0.390 1.00 0.00 C ATOM 0 H THR A 8 -14.508 -6.916 1.129 1.00 0.00 H new ATOM 0 HA THR A 8 -13.599 -9.537 1.628 1.00 0.00 H new ATOM 0 HB THR A 8 -15.972 -8.917 1.641 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.723 -10.684 0.297 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.176 -8.462 -0.462 1.00 0.00 H new ATOM 0 HG22 THR A 8 -15.936 -7.228 -0.134 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.633 -8.494 -1.348 1.00 0.00 H new ATOM 80 N GLY A 9 -13.384 -8.442 -1.483 1.00 0.00 N ATOM 81 CA GLY A 9 -12.771 -8.721 -2.768 1.00 0.00 C ATOM 82 C GLY A 9 -11.286 -9.005 -2.654 1.00 0.00 C ATOM 83 O GLY A 9 -10.765 -9.178 -1.553 1.00 0.00 O ATOM 0 H GLY A 9 -13.858 -7.541 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.267 -9.577 -3.225 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.925 -7.871 -3.433 1.00 0.00 H new ATOM 87 N GLU A 10 -10.605 -9.054 -3.794 1.00 0.00 N ATOM 88 CA GLU A 10 -9.172 -9.321 -3.816 1.00 0.00 C ATOM 89 C GLU A 10 -8.413 -8.169 -4.468 1.00 0.00 C ATOM 90 O GLU A 10 -9.015 -7.236 -5.000 1.00 0.00 O ATOM 91 CB GLU A 10 -8.885 -10.624 -4.565 1.00 0.00 C ATOM 92 CG GLU A 10 -9.381 -11.864 -3.842 1.00 0.00 C ATOM 93 CD GLU A 10 -10.849 -12.143 -4.102 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.225 -12.282 -5.284 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.620 -12.223 -3.123 1.00 0.00 O ATOM 0 H GLU A 10 -11.022 -8.912 -4.714 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.831 -9.420 -2.785 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.351 -10.577 -5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.810 -10.712 -4.724 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.790 -12.724 -4.157 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.222 -11.743 -2.770 1.00 0.00 H new ATOM 102 N LYS A 11 -7.087 -8.239 -4.421 1.00 0.00 N ATOM 103 CA LYS A 11 -6.244 -7.204 -5.007 1.00 0.00 C ATOM 104 C LYS A 11 -5.516 -7.729 -6.240 1.00 0.00 C ATOM 105 O LYS A 11 -4.598 -8.544 -6.149 1.00 0.00 O ATOM 106 CB LYS A 11 -5.229 -6.701 -3.977 1.00 0.00 C ATOM 107 CG LYS A 11 -5.857 -6.278 -2.661 1.00 0.00 C ATOM 108 CD LYS A 11 -4.885 -6.435 -1.504 1.00 0.00 C ATOM 109 CE LYS A 11 -5.504 -5.984 -0.190 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.743 -6.490 0.985 1.00 0.00 N ATOM 0 H LYS A 11 -6.573 -9.003 -3.982 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.885 -6.376 -5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.499 -7.487 -3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.685 -5.856 -4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.180 -5.239 -2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.748 -6.877 -2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.579 -7.478 -1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.985 -5.853 -1.702 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.537 -4.895 -0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.534 -6.336 -0.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.197 -6.161 1.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.733 -7.530 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.767 -6.133 0.946 1.00 0.00 H new ATOM 124 N PRO A 12 -5.931 -7.250 -7.422 1.00 0.00 N ATOM 125 CA PRO A 12 -5.330 -7.655 -8.696 1.00 0.00 C ATOM 126 C PRO A 12 -3.913 -7.118 -8.866 1.00 0.00 C ATOM 127 O PRO A 12 -3.057 -7.773 -9.461 1.00 0.00 O ATOM 128 CB PRO A 12 -6.264 -7.040 -9.741 1.00 0.00 C ATOM 129 CG PRO A 12 -6.891 -5.878 -9.051 1.00 0.00 C ATOM 130 CD PRO A 12 -7.019 -6.275 -7.606 1.00 0.00 C ATOM 0 HA PRO A 12 -5.234 -8.738 -8.775 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.713 -6.724 -10.627 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.016 -7.757 -10.071 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.277 -4.983 -9.157 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.866 -5.649 -9.481 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.907 -5.418 -6.942 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.993 -6.716 -7.395 1.00 0.00 H new ATOM 138 N TYR A 13 -3.672 -5.923 -8.338 1.00 0.00 N ATOM 139 CA TYR A 13 -2.358 -5.297 -8.433 1.00 0.00 C ATOM 140 C TYR A 13 -1.419 -5.834 -7.358 1.00 0.00 C ATOM 141 O TYR A 13 -1.723 -5.772 -6.166 1.00 0.00 O ATOM 142 CB TYR A 13 -2.484 -3.778 -8.304 1.00 0.00 C ATOM 143 CG TYR A 13 -3.596 -3.189 -9.142 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.892 -3.101 -8.650 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.350 -2.719 -10.427 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.911 -2.564 -9.412 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.362 -2.179 -11.196 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.641 -2.104 -10.684 1.00 0.00 C ATOM 149 OH TYR A 13 -6.653 -1.567 -11.447 1.00 0.00 O ATOM 0 H TYR A 13 -4.369 -5.369 -7.840 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.938 -5.539 -9.409 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.655 -3.524 -7.258 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.539 -3.318 -8.594 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.107 -3.459 -7.654 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.350 -2.777 -10.831 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.913 -2.505 -9.014 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.154 -1.818 -12.192 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.295 -1.290 -12.316 1.00 0.00 H new ATOM 159 N ARG A 14 -0.278 -6.361 -7.787 1.00 0.00 N ATOM 160 CA ARG A 14 0.706 -6.911 -6.862 1.00 0.00 C ATOM 161 C ARG A 14 2.097 -6.354 -7.154 1.00 0.00 C ATOM 162 O ARG A 14 2.620 -6.508 -8.258 1.00 0.00 O ATOM 163 CB ARG A 14 0.727 -8.437 -6.954 1.00 0.00 C ATOM 164 CG ARG A 14 1.105 -9.121 -5.650 1.00 0.00 C ATOM 165 CD ARG A 14 1.034 -10.635 -5.773 1.00 0.00 C ATOM 166 NE ARG A 14 2.025 -11.155 -6.710 1.00 0.00 N ATOM 167 CZ ARG A 14 2.458 -12.411 -6.700 1.00 0.00 C ATOM 168 NH1 ARG A 14 1.988 -13.270 -5.806 1.00 0.00 N ATOM 169 NH2 ARG A 14 3.361 -12.810 -7.586 1.00 0.00 N ATOM 0 H ARG A 14 -0.011 -6.419 -8.770 1.00 0.00 H new ATOM 0 HA ARG A 14 0.421 -6.619 -5.851 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.257 -8.787 -7.266 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.433 -8.736 -7.729 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.114 -8.825 -5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.436 -8.788 -4.856 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.190 -11.086 -4.793 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.036 -10.926 -6.102 1.00 0.00 H new ATOM 0 HE ARG A 14 2.406 -10.519 -7.411 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.293 -12.967 -5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.322 -14.234 -5.800 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.724 -12.152 -8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.693 -13.775 -7.577 1.00 0.00 H new ATOM 183 N CYS A 15 2.690 -5.706 -6.157 1.00 0.00 N ATOM 184 CA CYS A 15 4.019 -5.124 -6.305 1.00 0.00 C ATOM 185 C CYS A 15 4.989 -6.134 -6.911 1.00 0.00 C ATOM 186 O CYS A 15 4.808 -7.343 -6.777 1.00 0.00 O ATOM 187 CB CYS A 15 4.543 -4.646 -4.950 1.00 0.00 C ATOM 188 SG CYS A 15 6.331 -4.296 -4.926 1.00 0.00 S ATOM 0 H CYS A 15 2.271 -5.571 -5.237 1.00 0.00 H new ATOM 0 HA CYS A 15 3.943 -4.270 -6.978 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.003 -3.744 -4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.322 -5.404 -4.199 1.00 0.00 H new ATOM 193 N GLY A 16 6.021 -5.627 -7.579 1.00 0.00 N ATOM 194 CA GLY A 16 7.006 -6.498 -8.196 1.00 0.00 C ATOM 195 C GLY A 16 8.262 -6.636 -7.359 1.00 0.00 C ATOM 196 O GLY A 16 8.908 -7.683 -7.368 1.00 0.00 O ATOM 0 H GLY A 16 6.193 -4.629 -7.704 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.568 -7.483 -8.353 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.269 -6.106 -9.178 1.00 0.00 H new ATOM 200 N GLU A 17 8.610 -5.576 -6.636 1.00 0.00 N ATOM 201 CA GLU A 17 9.799 -5.585 -5.793 1.00 0.00 C ATOM 202 C GLU A 17 9.681 -6.638 -4.695 1.00 0.00 C ATOM 203 O GLU A 17 10.401 -7.637 -4.697 1.00 0.00 O ATOM 204 CB GLU A 17 10.019 -4.205 -5.169 1.00 0.00 C ATOM 205 CG GLU A 17 11.469 -3.919 -4.819 1.00 0.00 C ATOM 206 CD GLU A 17 12.356 -3.813 -6.044 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.429 -2.712 -6.629 1.00 0.00 O ATOM 208 OE2 GLU A 17 12.975 -4.831 -6.419 1.00 0.00 O ATOM 0 H GLU A 17 8.086 -4.701 -6.617 1.00 0.00 H new ATOM 0 HA GLU A 17 10.655 -5.834 -6.420 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.664 -3.442 -5.862 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.413 -4.123 -4.266 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.525 -2.989 -4.253 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.845 -4.710 -4.170 1.00 0.00 H new ATOM 215 N CYS A 18 8.767 -6.408 -3.758 1.00 0.00 N ATOM 216 CA CYS A 18 8.553 -7.335 -2.654 1.00 0.00 C ATOM 217 C CYS A 18 7.474 -8.356 -3.002 1.00 0.00 C ATOM 218 O CYS A 18 7.623 -9.548 -2.736 1.00 0.00 O ATOM 219 CB CYS A 18 8.158 -6.570 -1.388 1.00 0.00 C ATOM 220 SG CYS A 18 6.605 -5.631 -1.541 1.00 0.00 S ATOM 0 H CYS A 18 8.162 -5.587 -3.742 1.00 0.00 H new ATOM 0 HA CYS A 18 9.487 -7.867 -2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.063 -7.277 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.962 -5.882 -1.126 1.00 0.00 H new ATOM 225 N GLY A 19 6.385 -7.879 -3.599 1.00 0.00 N ATOM 226 CA GLY A 19 5.297 -8.763 -3.974 1.00 0.00 C ATOM 227 C GLY A 19 4.002 -8.422 -3.263 1.00 0.00 C ATOM 228 O GLY A 19 3.081 -9.237 -3.209 1.00 0.00 O ATOM 0 H GLY A 19 6.237 -6.896 -3.829 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.142 -8.707 -5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.574 -9.792 -3.745 1.00 0.00 H new ATOM 232 N LYS A 20 3.931 -7.215 -2.713 1.00 0.00 N ATOM 233 CA LYS A 20 2.740 -6.767 -2.001 1.00 0.00 C ATOM 234 C LYS A 20 1.533 -6.726 -2.932 1.00 0.00 C ATOM 235 O LYS A 20 1.624 -7.107 -4.099 1.00 0.00 O ATOM 236 CB LYS A 20 2.975 -5.383 -1.392 1.00 0.00 C ATOM 237 CG LYS A 20 3.478 -5.425 0.040 1.00 0.00 C ATOM 238 CD LYS A 20 3.037 -4.199 0.822 1.00 0.00 C ATOM 239 CE LYS A 20 3.072 -4.453 2.322 1.00 0.00 C ATOM 240 NZ LYS A 20 4.466 -4.567 2.833 1.00 0.00 N ATOM 0 H LYS A 20 4.685 -6.529 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 20 2.536 -7.479 -1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.696 -4.843 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.043 -4.818 -1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.106 -6.324 0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.566 -5.487 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.686 -3.358 0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.027 -3.919 0.523 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.561 -3.641 2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.526 -5.369 2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.447 -4.740 3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.946 -5.357 2.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.980 -3.683 2.640 1.00 0.00 H new ATOM 254 N ALA A 21 0.403 -6.261 -2.409 1.00 0.00 N ATOM 255 CA ALA A 21 -0.821 -6.168 -3.194 1.00 0.00 C ATOM 256 C ALA A 21 -1.691 -5.008 -2.720 1.00 0.00 C ATOM 257 O ALA A 21 -1.547 -4.531 -1.594 1.00 0.00 O ATOM 258 CB ALA A 21 -1.596 -7.475 -3.122 1.00 0.00 C ATOM 0 H ALA A 21 0.310 -5.943 -1.444 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.544 -5.980 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.508 -7.390 -3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.982 -8.284 -3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.855 -7.688 -2.085 1.00 0.00 H new ATOM 264 N PHE A 22 -2.593 -4.559 -3.586 1.00 0.00 N ATOM 265 CA PHE A 22 -3.485 -3.453 -3.255 1.00 0.00 C ATOM 266 C PHE A 22 -4.710 -3.453 -4.165 1.00 0.00 C ATOM 267 O PHE A 22 -4.604 -3.695 -5.367 1.00 0.00 O ATOM 268 CB PHE A 22 -2.745 -2.119 -3.377 1.00 0.00 C ATOM 269 CG PHE A 22 -1.462 -2.073 -2.598 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.307 -2.648 -3.103 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.410 -1.453 -1.359 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.875 -2.607 -2.389 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.230 -1.408 -0.641 1.00 0.00 C ATOM 274 CZ PHE A 22 0.914 -1.987 -1.156 1.00 0.00 C ATOM 0 H PHE A 22 -2.726 -4.943 -4.521 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.818 -3.583 -2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.530 -1.927 -4.428 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.399 -1.317 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.331 -3.134 -4.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.301 -1.000 -0.950 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.768 -3.060 -2.795 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.202 -0.920 0.322 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.837 -1.955 -0.595 1.00 0.00 H new ATOM 284 N ALA A 23 -5.872 -3.178 -3.582 1.00 0.00 N ATOM 285 CA ALA A 23 -7.118 -3.144 -4.338 1.00 0.00 C ATOM 286 C ALA A 23 -7.068 -2.080 -5.429 1.00 0.00 C ATOM 287 O ALA A 23 -7.601 -2.273 -6.522 1.00 0.00 O ATOM 288 CB ALA A 23 -8.295 -2.895 -3.407 1.00 0.00 C ATOM 0 H ALA A 23 -5.977 -2.975 -2.588 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.250 -4.114 -4.818 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.218 -2.872 -3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.350 -3.694 -2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.162 -1.940 -2.899 1.00 0.00 H new ATOM 294 N GLN A 24 -6.427 -0.956 -5.125 1.00 0.00 N ATOM 295 CA GLN A 24 -6.310 0.139 -6.080 1.00 0.00 C ATOM 296 C GLN A 24 -4.847 0.445 -6.381 1.00 0.00 C ATOM 297 O GLN A 24 -3.954 0.077 -5.617 1.00 0.00 O ATOM 298 CB GLN A 24 -7.004 1.391 -5.540 1.00 0.00 C ATOM 299 CG GLN A 24 -8.519 1.346 -5.658 1.00 0.00 C ATOM 300 CD GLN A 24 -9.178 0.678 -4.468 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.666 0.731 -3.349 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.320 0.043 -4.702 1.00 0.00 N ATOM 0 H GLN A 24 -5.981 -0.780 -4.225 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.796 -0.167 -7.006 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.733 1.523 -4.492 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.632 2.263 -6.078 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.902 2.362 -5.758 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.793 0.811 -6.568 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.709 0.024 -5.645 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.808 -0.426 -3.939 1.00 0.00 H new ATOM 311 N LYS A 25 -4.607 1.119 -7.501 1.00 0.00 N ATOM 312 CA LYS A 25 -3.252 1.476 -7.905 1.00 0.00 C ATOM 313 C LYS A 25 -2.683 2.564 -6.999 1.00 0.00 C ATOM 314 O LYS A 25 -1.591 2.419 -6.450 1.00 0.00 O ATOM 315 CB LYS A 25 -3.240 1.951 -9.359 1.00 0.00 C ATOM 316 CG LYS A 25 -3.025 0.831 -10.363 1.00 0.00 C ATOM 317 CD LYS A 25 -1.607 0.289 -10.299 1.00 0.00 C ATOM 318 CE LYS A 25 -0.579 1.405 -10.401 1.00 0.00 C ATOM 319 NZ LYS A 25 0.726 0.910 -10.921 1.00 0.00 N ATOM 0 H LYS A 25 -5.334 1.429 -8.146 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.627 0.588 -7.814 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.185 2.448 -9.578 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.453 2.695 -9.483 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.733 0.025 -10.168 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.230 1.198 -11.369 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.465 -0.253 -9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.452 -0.425 -11.108 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.958 2.189 -11.057 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.432 1.854 -9.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.400 1.700 -10.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.100 0.180 -10.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.591 0.504 -11.869 1.00 0.00 H new ATOM 333 N ALA A 26 -3.431 3.652 -6.847 1.00 0.00 N ATOM 334 CA ALA A 26 -3.002 4.762 -6.005 1.00 0.00 C ATOM 335 C ALA A 26 -2.396 4.259 -4.700 1.00 0.00 C ATOM 336 O ALA A 26 -1.494 4.883 -4.142 1.00 0.00 O ATOM 337 CB ALA A 26 -4.173 5.692 -5.722 1.00 0.00 C ATOM 0 H ALA A 26 -4.337 3.788 -7.296 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.232 5.317 -6.542 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.839 6.517 -5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.560 6.087 -6.662 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.960 5.140 -5.209 1.00 0.00 H new ATOM 343 N ASN A 27 -2.897 3.126 -4.217 1.00 0.00 N ATOM 344 CA ASN A 27 -2.405 2.540 -2.976 1.00 0.00 C ATOM 345 C ASN A 27 -1.082 1.815 -3.204 1.00 0.00 C ATOM 346 O ASN A 27 -0.219 1.783 -2.325 1.00 0.00 O ATOM 347 CB ASN A 27 -3.439 1.570 -2.401 1.00 0.00 C ATOM 348 CG ASN A 27 -3.142 1.194 -0.962 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.025 1.380 -0.478 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.143 0.663 -0.270 1.00 0.00 N ATOM 0 H ASN A 27 -3.643 2.596 -4.667 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.238 3.347 -2.263 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.429 2.023 -2.458 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.465 0.667 -3.011 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.003 0.391 0.703 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.052 0.527 -0.711 1.00 0.00 H new ATOM 357 N LEU A 28 -0.929 1.233 -4.388 1.00 0.00 N ATOM 358 CA LEU A 28 0.289 0.508 -4.733 1.00 0.00 C ATOM 359 C LEU A 28 1.400 1.472 -5.136 1.00 0.00 C ATOM 360 O LEU A 28 2.503 1.428 -4.591 1.00 0.00 O ATOM 361 CB LEU A 28 0.015 -0.477 -5.871 1.00 0.00 C ATOM 362 CG LEU A 28 1.230 -0.908 -6.692 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.152 -1.786 -5.861 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.790 -1.638 -7.953 1.00 0.00 C ATOM 0 H LEU A 28 -1.633 1.249 -5.126 1.00 0.00 H new ATOM 0 HA LEU A 28 0.615 -0.046 -3.852 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.448 -1.369 -5.449 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.714 -0.028 -6.546 1.00 0.00 H new ATOM 0 HG LEU A 28 1.781 -0.014 -6.986 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.011 -2.083 -6.462 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.495 -1.230 -4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.612 -2.675 -5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.668 -1.937 -8.525 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.216 -2.523 -7.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.170 -0.977 -8.559 1.00 0.00 H new ATOM 376 N THR A 29 1.102 2.345 -6.094 1.00 0.00 N ATOM 377 CA THR A 29 2.075 3.320 -6.570 1.00 0.00 C ATOM 378 C THR A 29 2.765 4.021 -5.405 1.00 0.00 C ATOM 379 O THR A 29 3.978 4.225 -5.424 1.00 0.00 O ATOM 380 CB THR A 29 1.413 4.379 -7.473 1.00 0.00 C ATOM 381 OG1 THR A 29 0.955 3.771 -8.685 1.00 0.00 O ATOM 382 CG2 THR A 29 2.390 5.498 -7.798 1.00 0.00 C ATOM 0 H THR A 29 0.194 2.396 -6.555 1.00 0.00 H new ATOM 0 HA THR A 29 2.816 2.771 -7.150 1.00 0.00 H new ATOM 0 HB THR A 29 0.564 4.804 -6.937 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.534 4.450 -9.253 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.901 6.234 -8.436 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.715 5.977 -6.874 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.256 5.086 -8.317 1.00 0.00 H new ATOM 390 N GLN A 30 1.984 4.386 -4.394 1.00 0.00 N ATOM 391 CA GLN A 30 2.522 5.065 -3.221 1.00 0.00 C ATOM 392 C GLN A 30 3.402 4.124 -2.404 1.00 0.00 C ATOM 393 O GLN A 30 4.321 4.563 -1.711 1.00 0.00 O ATOM 394 CB GLN A 30 1.384 5.603 -2.350 1.00 0.00 C ATOM 395 CG GLN A 30 0.653 4.523 -1.570 1.00 0.00 C ATOM 396 CD GLN A 30 -0.216 5.089 -0.464 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.499 6.287 -0.433 1.00 0.00 O ATOM 398 NE2 GLN A 30 -0.644 4.229 0.453 1.00 0.00 N ATOM 0 H GLN A 30 0.978 4.223 -4.363 1.00 0.00 H new ATOM 0 HA GLN A 30 3.134 5.900 -3.564 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.788 6.335 -1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.670 6.128 -2.984 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.033 3.943 -2.254 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.381 3.836 -1.139 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.385 3.244 0.389 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.231 4.553 1.221 1.00 0.00 H new ATOM 407 N HIS A 31 3.114 2.829 -2.489 1.00 0.00 N ATOM 408 CA HIS A 31 3.880 1.826 -1.758 1.00 0.00 C ATOM 409 C HIS A 31 5.266 1.647 -2.371 1.00 0.00 C ATOM 410 O HIS A 31 6.266 1.578 -1.657 1.00 0.00 O ATOM 411 CB HIS A 31 3.136 0.491 -1.750 1.00 0.00 C ATOM 412 CG HIS A 31 4.043 -0.700 -1.717 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.538 -1.237 -0.547 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.544 -1.460 -2.719 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.305 -2.275 -0.831 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.325 -2.432 -2.143 1.00 0.00 N ATOM 0 H HIS A 31 2.356 2.450 -3.057 1.00 0.00 H new ATOM 0 HA HIS A 31 3.999 2.173 -0.731 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.475 0.458 -0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.504 0.431 -2.636 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.343 -0.887 0.391 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.363 -1.327 -3.775 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.827 -2.890 -0.113 1.00 0.00 H new ATOM 424 N GLN A 32 5.315 1.570 -3.697 1.00 0.00 N ATOM 425 CA GLN A 32 6.578 1.397 -4.405 1.00 0.00 C ATOM 426 C GLN A 32 7.605 2.426 -3.946 1.00 0.00 C ATOM 427 O GLN A 32 8.809 2.170 -3.972 1.00 0.00 O ATOM 428 CB GLN A 32 6.360 1.515 -5.915 1.00 0.00 C ATOM 429 CG GLN A 32 5.175 0.711 -6.424 1.00 0.00 C ATOM 430 CD GLN A 32 5.171 0.568 -7.933 1.00 0.00 C ATOM 431 OE1 GLN A 32 5.170 1.561 -8.662 1.00 0.00 O ATOM 432 NE2 GLN A 32 5.170 -0.671 -8.411 1.00 0.00 N ATOM 0 H GLN A 32 4.496 1.625 -4.302 1.00 0.00 H new ATOM 0 HA GLN A 32 6.961 0.402 -4.176 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.213 2.564 -6.171 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.261 1.184 -6.431 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.191 -0.279 -5.969 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.250 1.193 -6.106 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.171 -1.465 -7.770 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.168 -0.829 -9.419 1.00 0.00 H new ATOM 441 N ARG A 33 7.122 3.590 -3.525 1.00 0.00 N ATOM 442 CA ARG A 33 7.999 4.659 -3.061 1.00 0.00 C ATOM 443 C ARG A 33 8.953 4.150 -1.984 1.00 0.00 C ATOM 444 O ARG A 33 10.022 4.721 -1.767 1.00 0.00 O ATOM 445 CB ARG A 33 7.173 5.825 -2.515 1.00 0.00 C ATOM 446 CG ARG A 33 6.148 6.359 -3.503 1.00 0.00 C ATOM 447 CD ARG A 33 5.862 7.834 -3.266 1.00 0.00 C ATOM 448 NE ARG A 33 6.900 8.690 -3.834 1.00 0.00 N ATOM 449 CZ ARG A 33 7.057 8.888 -5.138 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.247 8.295 -6.004 1.00 0.00 N ATOM 451 NH2 ARG A 33 8.024 9.682 -5.578 1.00 0.00 N ATOM 0 H ARG A 33 6.128 3.817 -3.495 1.00 0.00 H new ATOM 0 HA ARG A 33 8.588 5.006 -3.910 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.659 5.503 -1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.846 6.634 -2.229 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.513 6.217 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.223 5.789 -3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.899 8.092 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.784 8.021 -2.195 1.00 0.00 H new ATOM 0 HE ARG A 33 7.539 9.162 -3.194 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.501 7.685 -5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.370 8.449 -7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.648 10.141 -4.915 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.144 9.833 -6.580 1.00 0.00 H new ATOM 465 N ILE A 34 8.558 3.073 -1.312 1.00 0.00 N ATOM 466 CA ILE A 34 9.378 2.488 -0.259 1.00 0.00 C ATOM 467 C ILE A 34 10.635 1.843 -0.834 1.00 0.00 C ATOM 468 O ILE A 34 11.701 1.878 -0.219 1.00 0.00 O ATOM 469 CB ILE A 34 8.595 1.432 0.543 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.519 0.119 -0.239 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.199 1.942 0.869 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.841 -0.999 0.522 1.00 0.00 C ATOM 0 H ILE A 34 7.676 2.589 -1.478 1.00 0.00 H new ATOM 0 HA ILE A 34 9.663 3.302 0.407 1.00 0.00 H new ATOM 0 HB ILE A 34 9.120 1.245 1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.981 0.291 -1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.528 -0.194 -0.506 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.658 1.184 1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.274 2.854 1.461 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.664 2.154 -0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.823 -1.899 -0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.391 -1.199 1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.820 -0.706 0.766 1.00 0.00 H new ATOM 484 N HIS A 35 10.503 1.257 -2.020 1.00 0.00 N ATOM 485 CA HIS A 35 11.629 0.606 -2.680 1.00 0.00 C ATOM 486 C HIS A 35 12.473 1.623 -3.442 1.00 0.00 C ATOM 487 O HIS A 35 13.703 1.580 -3.402 1.00 0.00 O ATOM 488 CB HIS A 35 11.130 -0.478 -3.636 1.00 0.00 C ATOM 489 CG HIS A 35 10.195 -1.457 -2.995 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.557 -2.256 -1.931 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.906 -1.763 -3.273 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.531 -3.013 -1.583 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.517 -2.732 -2.381 1.00 0.00 N ATOM 0 H HIS A 35 9.628 1.220 -2.543 1.00 0.00 H new ATOM 0 HA HIS A 35 12.251 0.145 -1.913 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.626 -0.004 -4.478 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.987 -1.017 -4.040 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.473 -2.262 -1.483 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.297 -1.327 -4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.523 -3.738 -0.782 1.00 0.00 H new ATOM 501 N THR A 36 11.804 2.538 -4.138 1.00 0.00 N ATOM 502 CA THR A 36 12.493 3.564 -4.911 1.00 0.00 C ATOM 503 C THR A 36 13.038 4.662 -4.004 1.00 0.00 C ATOM 504 O THR A 36 12.310 5.226 -3.189 1.00 0.00 O ATOM 505 CB THR A 36 11.560 4.198 -5.960 1.00 0.00 C ATOM 506 OG1 THR A 36 10.397 4.737 -5.320 1.00 0.00 O ATOM 507 CG2 THR A 36 11.141 3.171 -7.002 1.00 0.00 C ATOM 0 H THR A 36 10.786 2.589 -4.182 1.00 0.00 H new ATOM 0 HA THR A 36 13.321 3.072 -5.421 1.00 0.00 H new ATOM 0 HB THR A 36 12.103 5.000 -6.460 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.630 5.037 -4.417 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.483 3.641 -7.732 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.026 2.784 -7.507 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.614 2.351 -6.514 1.00 0.00 H new ATOM 515 N GLY A 37 14.326 4.960 -4.152 1.00 0.00 N ATOM 516 CA GLY A 37 14.947 5.990 -3.340 1.00 0.00 C ATOM 517 C GLY A 37 15.211 5.528 -1.921 1.00 0.00 C ATOM 518 O GLY A 37 14.603 6.028 -0.976 1.00 0.00 O ATOM 0 H GLY A 37 14.950 4.506 -4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.887 6.294 -3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.303 6.869 -3.319 1.00 0.00 H new ATOM 522 N GLU A 38 16.121 4.570 -1.772 1.00 0.00 N ATOM 523 CA GLU A 38 16.462 4.040 -0.457 1.00 0.00 C ATOM 524 C GLU A 38 17.745 4.676 0.070 1.00 0.00 C ATOM 525 O GLU A 38 18.772 4.686 -0.609 1.00 0.00 O ATOM 526 CB GLU A 38 16.624 2.519 -0.522 1.00 0.00 C ATOM 527 CG GLU A 38 16.964 1.885 0.816 1.00 0.00 C ATOM 528 CD GLU A 38 15.750 1.726 1.711 1.00 0.00 C ATOM 529 OE1 GLU A 38 14.855 2.595 1.657 1.00 0.00 O ATOM 530 OE2 GLU A 38 15.697 0.733 2.466 1.00 0.00 O ATOM 0 H GLU A 38 16.634 4.146 -2.545 1.00 0.00 H new ATOM 0 HA GLU A 38 15.649 4.283 0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.700 2.080 -0.898 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.408 2.276 -1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 38 17.416 0.908 0.646 1.00 0.00 H new ATOM 0 HG3 GLU A 38 17.709 2.497 1.325 1.00 0.00 H new ATOM 537 N LYS A 39 17.678 5.208 1.286 1.00 0.00 N ATOM 538 CA LYS A 39 18.832 5.847 1.907 1.00 0.00 C ATOM 539 C LYS A 39 19.466 4.930 2.948 1.00 0.00 C ATOM 540 O LYS A 39 18.798 4.109 3.577 1.00 0.00 O ATOM 541 CB LYS A 39 18.420 7.169 2.559 1.00 0.00 C ATOM 542 CG LYS A 39 17.650 6.993 3.857 1.00 0.00 C ATOM 543 CD LYS A 39 16.157 6.859 3.606 1.00 0.00 C ATOM 544 CE LYS A 39 15.351 7.200 4.850 1.00 0.00 C ATOM 545 NZ LYS A 39 13.905 7.382 4.541 1.00 0.00 N ATOM 0 H LYS A 39 16.836 5.209 1.861 1.00 0.00 H new ATOM 0 HA LYS A 39 19.568 6.047 1.128 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.313 7.762 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.808 7.735 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.013 6.108 4.379 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.835 7.846 4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.864 7.518 2.789 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.930 5.840 3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.468 6.406 5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.744 8.112 5.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.390 7.613 5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.791 8.157 3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.523 6.503 4.136 1.00 0.00 H new ATOM 559 N PRO A 40 20.786 5.072 3.137 1.00 0.00 N ATOM 560 CA PRO A 40 21.539 4.267 4.103 1.00 0.00 C ATOM 561 C PRO A 40 21.195 4.621 5.546 1.00 0.00 C ATOM 562 O PRO A 40 21.922 5.367 6.202 1.00 0.00 O ATOM 563 CB PRO A 40 22.997 4.619 3.799 1.00 0.00 C ATOM 564 CG PRO A 40 22.940 5.976 3.188 1.00 0.00 C ATOM 565 CD PRO A 40 21.646 6.031 2.423 1.00 0.00 C ATOM 0 HA PRO A 40 21.315 3.204 4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 40 23.602 4.618 4.706 1.00 0.00 H new ATOM 0 HB3 PRO A 40 23.445 3.896 3.117 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.974 6.751 3.954 1.00 0.00 H new ATOM 0 HG3 PRO A 40 23.791 6.143 2.528 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.219 7.034 2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 40 21.784 5.748 1.380 1.00 0.00 H new ATOM 573 N SER A 41 20.083 4.081 6.035 1.00 0.00 N ATOM 574 CA SER A 41 19.642 4.343 7.399 1.00 0.00 C ATOM 575 C SER A 41 19.707 3.074 8.245 1.00 0.00 C ATOM 576 O SER A 41 18.789 2.256 8.228 1.00 0.00 O ATOM 577 CB SER A 41 18.215 4.896 7.399 1.00 0.00 C ATOM 578 OG SER A 41 17.923 5.553 8.620 1.00 0.00 O ATOM 0 H SER A 41 19.471 3.459 5.506 1.00 0.00 H new ATOM 0 HA SER A 41 20.312 5.084 7.835 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.091 5.592 6.569 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.506 4.083 7.241 1.00 0.00 H new ATOM 0 HG SER A 41 17.006 5.899 8.594 1.00 0.00 H new ATOM 584 N GLY A 42 20.802 2.918 8.983 1.00 0.00 N ATOM 585 CA GLY A 42 20.968 1.748 9.825 1.00 0.00 C ATOM 586 C GLY A 42 22.356 1.660 10.428 1.00 0.00 C ATOM 587 O GLY A 42 23.333 2.155 9.865 1.00 0.00 O ATOM 0 H GLY A 42 21.577 3.581 9.013 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.228 1.772 10.625 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.773 0.851 9.238 1.00 0.00 H new ATOM 591 N PRO A 43 22.457 1.019 11.602 1.00 0.00 N ATOM 592 CA PRO A 43 23.731 0.854 12.307 1.00 0.00 C ATOM 593 C PRO A 43 24.671 -0.109 11.590 1.00 0.00 C ATOM 594 O PRO A 43 24.227 -1.044 10.924 1.00 0.00 O ATOM 595 CB PRO A 43 23.313 0.281 13.664 1.00 0.00 C ATOM 596 CG PRO A 43 22.013 -0.398 13.405 1.00 0.00 C ATOM 597 CD PRO A 43 21.334 0.405 12.330 1.00 0.00 C ATOM 0 HA PRO A 43 24.283 1.791 12.375 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.057 -0.420 14.044 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.206 1.068 14.410 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.168 -1.428 13.084 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.404 -0.434 14.309 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.730 -0.226 11.678 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.668 1.158 12.751 1.00 0.00 H new ATOM 605 N SER A 44 25.971 0.127 11.729 1.00 0.00 N ATOM 606 CA SER A 44 26.974 -0.718 11.091 1.00 0.00 C ATOM 607 C SER A 44 27.336 -1.900 11.984 1.00 0.00 C ATOM 608 O SER A 44 27.292 -3.053 11.554 1.00 0.00 O ATOM 609 CB SER A 44 28.229 0.097 10.771 1.00 0.00 C ATOM 610 OG SER A 44 27.944 1.129 9.842 1.00 0.00 O ATOM 0 H SER A 44 26.355 0.896 12.278 1.00 0.00 H new ATOM 0 HA SER A 44 26.552 -1.102 10.162 1.00 0.00 H new ATOM 0 HB2 SER A 44 28.629 0.529 11.688 1.00 0.00 H new ATOM 0 HB3 SER A 44 28.999 -0.559 10.365 1.00 0.00 H new ATOM 0 HG SER A 44 28.762 1.636 9.655 1.00 0.00 H new ATOM 616 N SER A 45 27.694 -1.606 13.230 1.00 0.00 N ATOM 617 CA SER A 45 28.068 -2.644 14.184 1.00 0.00 C ATOM 618 C SER A 45 26.852 -3.471 14.591 1.00 0.00 C ATOM 619 O SER A 45 25.746 -2.947 14.718 1.00 0.00 O ATOM 620 CB SER A 45 28.712 -2.019 15.423 1.00 0.00 C ATOM 621 OG SER A 45 27.871 -1.029 15.991 1.00 0.00 O ATOM 0 H SER A 45 27.733 -0.657 13.603 1.00 0.00 H new ATOM 0 HA SER A 45 28.789 -3.304 13.702 1.00 0.00 H new ATOM 0 HB2 SER A 45 28.916 -2.795 16.161 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.671 -1.575 15.154 1.00 0.00 H new ATOM 0 HG SER A 45 28.304 -0.646 16.782 1.00 0.00 H new ATOM 627 N GLY A 46 27.066 -4.767 14.793 1.00 0.00 N ATOM 628 CA GLY A 46 25.980 -5.647 15.183 1.00 0.00 C ATOM 629 C GLY A 46 26.224 -7.086 14.774 1.00 0.00 C ATOM 630 O GLY A 46 26.820 -7.317 13.723 1.00 0.00 O ATOM 0 H GLY A 46 27.973 -5.224 14.694 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.847 -5.597 16.264 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.052 -5.296 14.731 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 200 6.824 -3.721 -2.700 1.00 0.00 ZN