USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 13:sc= 0.794 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 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0897) USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= 0.191 (180deg=-0.0515) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0976 K(o=-0.098,f=-2.6!) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00432 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.618 X(o=-0.62,f=-0.36) USER MOD Single : A 30 GLN : amide:sc= -0.0949 K(o=-0.095,f=-1.9!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 36 THR OG1 : rot -59:sc= 0.948 USER MOD Single : A 39 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00087) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 3:sc= 0.546! USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.787 -22.458 3.729 1.00 0.00 N ATOM 2 CA GLY A 1 13.856 -21.435 3.289 1.00 0.00 C ATOM 3 C GLY A 1 12.614 -21.370 4.155 1.00 0.00 C ATOM 4 O GLY A 1 11.831 -22.318 4.201 1.00 0.00 O ATOM 0 H1 GLY A 1 15.619 -22.462 3.105 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.087 -22.258 4.704 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.323 -23.388 3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.354 -20.466 3.300 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.566 -21.632 2.257 1.00 0.00 H new ATOM 8 N SER A 2 12.434 -20.249 4.846 1.00 0.00 N ATOM 9 CA SER A 2 11.281 -20.066 5.720 1.00 0.00 C ATOM 10 C SER A 2 10.171 -19.303 5.002 1.00 0.00 C ATOM 11 O SER A 2 10.351 -18.153 4.603 1.00 0.00 O ATOM 12 CB SER A 2 11.690 -19.318 6.990 1.00 0.00 C ATOM 13 OG SER A 2 11.977 -17.959 6.712 1.00 0.00 O ATOM 0 H SER A 2 13.072 -19.454 4.818 1.00 0.00 H new ATOM 0 HA SER A 2 10.903 -21.051 5.993 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.889 -19.380 7.726 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.566 -19.795 7.431 1.00 0.00 H new ATOM 0 HG SER A 2 11.664 -17.736 5.811 1.00 0.00 H new ATOM 19 N SER A 3 9.023 -19.953 4.843 1.00 0.00 N ATOM 20 CA SER A 3 7.884 -19.339 4.171 1.00 0.00 C ATOM 21 C SER A 3 6.617 -19.481 5.009 1.00 0.00 C ATOM 22 O SER A 3 5.805 -20.376 4.780 1.00 0.00 O ATOM 23 CB SER A 3 7.673 -19.975 2.795 1.00 0.00 C ATOM 24 OG SER A 3 8.842 -19.873 2.002 1.00 0.00 O ATOM 0 H SER A 3 8.857 -20.905 5.170 1.00 0.00 H new ATOM 0 HA SER A 3 8.098 -18.278 4.044 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.400 -21.024 2.914 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.842 -19.485 2.288 1.00 0.00 H new ATOM 0 HG SER A 3 8.682 -20.288 1.129 1.00 0.00 H new ATOM 30 N GLY A 4 6.455 -18.589 5.982 1.00 0.00 N ATOM 31 CA GLY A 4 5.286 -18.632 6.840 1.00 0.00 C ATOM 32 C GLY A 4 4.594 -17.287 6.944 1.00 0.00 C ATOM 33 O GLY A 4 5.244 -16.260 7.135 1.00 0.00 O ATOM 0 H GLY A 4 7.113 -17.838 6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.583 -19.370 6.454 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.582 -18.963 7.836 1.00 0.00 H new ATOM 37 N SER A 5 3.271 -17.293 6.815 1.00 0.00 N ATOM 38 CA SER A 5 2.490 -16.064 6.889 1.00 0.00 C ATOM 39 C SER A 5 1.638 -16.037 8.154 1.00 0.00 C ATOM 40 O SER A 5 1.154 -17.072 8.612 1.00 0.00 O ATOM 41 CB SER A 5 1.596 -15.927 5.656 1.00 0.00 C ATOM 42 OG SER A 5 2.370 -15.831 4.473 1.00 0.00 O ATOM 0 H SER A 5 2.718 -18.135 6.659 1.00 0.00 H new ATOM 0 HA SER A 5 3.184 -15.224 6.921 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.929 -16.787 5.589 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.967 -15.042 5.756 1.00 0.00 H new ATOM 0 HG SER A 5 1.775 -15.746 3.699 1.00 0.00 H new ATOM 48 N SER A 6 1.459 -14.845 8.715 1.00 0.00 N ATOM 49 CA SER A 6 0.668 -14.683 9.930 1.00 0.00 C ATOM 50 C SER A 6 -0.506 -13.739 9.691 1.00 0.00 C ATOM 51 O SER A 6 -0.324 -12.595 9.277 1.00 0.00 O ATOM 52 CB SER A 6 1.544 -14.149 11.065 1.00 0.00 C ATOM 53 OG SER A 6 0.752 -13.694 12.149 1.00 0.00 O ATOM 0 H SER A 6 1.851 -13.978 8.348 1.00 0.00 H new ATOM 0 HA SER A 6 0.275 -15.660 10.212 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.219 -14.933 11.408 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.165 -13.333 10.696 1.00 0.00 H new ATOM 0 HG SER A 6 1.335 -13.359 12.862 1.00 0.00 H new ATOM 59 N GLY A 7 -1.714 -14.228 9.957 1.00 0.00 N ATOM 60 CA GLY A 7 -2.901 -13.416 9.765 1.00 0.00 C ATOM 61 C GLY A 7 -3.523 -13.611 8.397 1.00 0.00 C ATOM 62 O GLY A 7 -2.969 -13.174 7.387 1.00 0.00 O ATOM 0 H GLY A 7 -1.891 -15.171 10.302 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.634 -13.663 10.533 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.644 -12.365 9.897 1.00 0.00 H new ATOM 66 N THR A 8 -4.676 -14.270 8.360 1.00 0.00 N ATOM 67 CA THR A 8 -5.372 -14.525 7.105 1.00 0.00 C ATOM 68 C THR A 8 -6.087 -13.274 6.609 1.00 0.00 C ATOM 69 O THR A 8 -5.791 -12.764 5.530 1.00 0.00 O ATOM 70 CB THR A 8 -6.397 -15.665 7.252 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.752 -16.843 7.747 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.065 -15.968 5.919 1.00 0.00 C ATOM 0 H THR A 8 -5.148 -14.637 9.186 1.00 0.00 H new ATOM 0 HA THR A 8 -4.615 -14.819 6.378 1.00 0.00 H new ATOM 0 HB THR A 8 -7.163 -15.346 7.959 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.411 -17.563 7.839 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.785 -16.776 6.048 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.580 -15.077 5.560 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.309 -16.268 5.193 1.00 0.00 H new ATOM 80 N GLY A 9 -7.032 -12.782 7.406 1.00 0.00 N ATOM 81 CA GLY A 9 -7.775 -11.594 7.031 1.00 0.00 C ATOM 82 C GLY A 9 -8.470 -11.743 5.692 1.00 0.00 C ATOM 83 O GLY A 9 -7.906 -11.406 4.652 1.00 0.00 O ATOM 0 H GLY A 9 -7.296 -13.186 8.305 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.517 -11.375 7.799 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.096 -10.742 6.992 1.00 0.00 H new ATOM 87 N GLU A 10 -9.698 -12.252 5.719 1.00 0.00 N ATOM 88 CA GLU A 10 -10.470 -12.448 4.497 1.00 0.00 C ATOM 89 C GLU A 10 -11.293 -11.206 4.169 1.00 0.00 C ATOM 90 O GLU A 10 -12.471 -11.117 4.519 1.00 0.00 O ATOM 91 CB GLU A 10 -11.391 -13.661 4.638 1.00 0.00 C ATOM 92 CG GLU A 10 -10.724 -14.977 4.276 1.00 0.00 C ATOM 93 CD GLU A 10 -11.612 -16.176 4.548 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.203 -16.240 5.646 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.715 -17.050 3.662 1.00 0.00 O ATOM 0 H GLU A 10 -10.179 -12.536 6.572 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.770 -12.626 3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.750 -13.716 5.666 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.265 -13.519 4.002 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.451 -14.964 3.221 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.799 -15.079 4.843 1.00 0.00 H new ATOM 102 N LYS A 11 -10.666 -10.248 3.496 1.00 0.00 N ATOM 103 CA LYS A 11 -11.338 -9.010 3.118 1.00 0.00 C ATOM 104 C LYS A 11 -10.812 -8.490 1.785 1.00 0.00 C ATOM 105 O LYS A 11 -9.650 -8.686 1.429 1.00 0.00 O ATOM 106 CB LYS A 11 -11.145 -7.949 4.204 1.00 0.00 C ATOM 107 CG LYS A 11 -11.953 -8.213 5.463 1.00 0.00 C ATOM 108 CD LYS A 11 -13.408 -7.813 5.286 1.00 0.00 C ATOM 109 CE LYS A 11 -14.300 -8.484 6.318 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.744 -8.257 6.035 1.00 0.00 N ATOM 0 H LYS A 11 -9.691 -10.305 3.200 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.402 -9.222 3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.088 -7.897 4.465 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.423 -6.975 3.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.894 -9.271 5.719 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.521 -7.659 6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.502 -6.730 5.371 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.742 -8.084 4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.097 -9.555 6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.060 -8.101 7.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.319 -8.730 6.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.944 -7.236 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.980 -8.645 5.099 1.00 0.00 H new ATOM 124 N PRO A 12 -11.685 -7.808 1.028 1.00 0.00 N ATOM 125 CA PRO A 12 -11.330 -7.244 -0.277 1.00 0.00 C ATOM 126 C PRO A 12 -10.367 -6.068 -0.157 1.00 0.00 C ATOM 127 O PRO A 12 -9.984 -5.463 -1.159 1.00 0.00 O ATOM 128 CB PRO A 12 -12.675 -6.778 -0.840 1.00 0.00 C ATOM 129 CG PRO A 12 -13.523 -6.531 0.360 1.00 0.00 C ATOM 130 CD PRO A 12 -13.087 -7.537 1.389 1.00 0.00 C ATOM 0 HA PRO A 12 -10.816 -7.969 -0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.562 -5.874 -1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.117 -7.535 -1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.391 -5.514 0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.580 -6.649 0.122 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.172 -7.140 2.401 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.694 -8.441 1.349 1.00 0.00 H new ATOM 138 N TYR A 13 -9.979 -5.750 1.073 1.00 0.00 N ATOM 139 CA TYR A 13 -9.062 -4.645 1.323 1.00 0.00 C ATOM 140 C TYR A 13 -7.800 -5.133 2.029 1.00 0.00 C ATOM 141 O TYR A 13 -7.858 -5.621 3.157 1.00 0.00 O ATOM 142 CB TYR A 13 -9.746 -3.567 2.165 1.00 0.00 C ATOM 143 CG TYR A 13 -11.187 -3.321 1.778 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.516 -2.844 0.515 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.219 -3.566 2.675 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.831 -2.617 0.158 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.537 -3.343 2.326 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.838 -2.868 1.067 1.00 0.00 C ATOM 149 OH TYR A 13 -15.149 -2.645 0.714 1.00 0.00 O ATOM 0 H TYR A 13 -10.285 -6.242 1.912 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.777 -4.219 0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.705 -3.857 3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.189 -2.635 2.070 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.730 -2.647 -0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.987 -3.937 3.662 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.070 -2.245 -0.827 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.327 -3.540 3.035 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.734 -2.873 1.467 1.00 0.00 H new ATOM 159 N GLU A 14 -6.662 -4.996 1.356 1.00 0.00 N ATOM 160 CA GLU A 14 -5.387 -5.423 1.918 1.00 0.00 C ATOM 161 C GLU A 14 -4.263 -4.483 1.494 1.00 0.00 C ATOM 162 O GLU A 14 -4.367 -3.789 0.482 1.00 0.00 O ATOM 163 CB GLU A 14 -5.063 -6.853 1.479 1.00 0.00 C ATOM 164 CG GLU A 14 -4.194 -7.612 2.468 1.00 0.00 C ATOM 165 CD GLU A 14 -3.924 -9.039 2.031 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.951 -9.300 0.810 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.685 -9.893 2.910 1.00 0.00 O ATOM 0 H GLU A 14 -6.597 -4.593 0.421 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.471 -5.394 3.004 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.995 -7.399 1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.558 -6.822 0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.246 -7.088 2.590 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.682 -7.620 3.443 1.00 0.00 H new ATOM 174 N CYS A 15 -3.188 -4.464 2.276 1.00 0.00 N ATOM 175 CA CYS A 15 -2.045 -3.608 1.984 1.00 0.00 C ATOM 176 C CYS A 15 -0.939 -4.397 1.288 1.00 0.00 C ATOM 177 O CYS A 15 -0.248 -5.202 1.913 1.00 0.00 O ATOM 178 CB CYS A 15 -1.507 -2.983 3.273 1.00 0.00 C ATOM 179 SG CYS A 15 -0.242 -1.700 3.005 1.00 0.00 S ATOM 0 H CYS A 15 -3.085 -5.032 3.117 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.378 -2.815 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.338 -2.548 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.084 -3.770 3.897 1.00 0.00 H new ATOM 184 N LYS A 16 -0.777 -4.160 -0.009 1.00 0.00 N ATOM 185 CA LYS A 16 0.245 -4.845 -0.791 1.00 0.00 C ATOM 186 C LYS A 16 1.641 -4.508 -0.278 1.00 0.00 C ATOM 187 O LYS A 16 2.578 -5.287 -0.445 1.00 0.00 O ATOM 188 CB LYS A 16 0.127 -4.464 -2.268 1.00 0.00 C ATOM 189 CG LYS A 16 0.578 -5.561 -3.218 1.00 0.00 C ATOM 190 CD LYS A 16 2.058 -5.445 -3.541 1.00 0.00 C ATOM 191 CE LYS A 16 2.499 -6.515 -4.527 1.00 0.00 C ATOM 192 NZ LYS A 16 1.920 -6.294 -5.881 1.00 0.00 N ATOM 0 H LYS A 16 -1.341 -3.498 -0.541 1.00 0.00 H new ATOM 0 HA LYS A 16 0.088 -5.918 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.910 -4.209 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.721 -3.569 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.377 -6.535 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.002 -5.507 -4.139 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.265 -4.459 -3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.640 -5.533 -2.623 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.587 -6.521 -4.594 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.197 -7.495 -4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.372 -6.937 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.897 -6.480 -5.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.085 -5.310 -6.173 1.00 0.00 H new ATOM 206 N GLU A 17 1.770 -3.342 0.349 1.00 0.00 N ATOM 207 CA GLU A 17 3.052 -2.903 0.887 1.00 0.00 C ATOM 208 C GLU A 17 3.617 -3.936 1.858 1.00 0.00 C ATOM 209 O GLU A 17 4.716 -4.454 1.662 1.00 0.00 O ATOM 210 CB GLU A 17 2.900 -1.554 1.592 1.00 0.00 C ATOM 211 CG GLU A 17 2.115 -0.532 0.786 1.00 0.00 C ATOM 212 CD GLU A 17 2.445 0.896 1.176 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.460 1.428 0.679 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.687 1.482 1.977 1.00 0.00 O ATOM 0 H GLU A 17 1.003 -2.686 0.496 1.00 0.00 H new ATOM 0 HA GLU A 17 3.747 -2.793 0.055 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.403 -1.708 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.890 -1.152 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.324 -0.673 -0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.048 -0.706 0.926 1.00 0.00 H new ATOM 221 N CYS A 18 2.857 -4.229 2.908 1.00 0.00 N ATOM 222 CA CYS A 18 3.280 -5.198 3.912 1.00 0.00 C ATOM 223 C CYS A 18 2.430 -6.464 3.838 1.00 0.00 C ATOM 224 O CYS A 18 2.941 -7.575 3.971 1.00 0.00 O ATOM 225 CB CYS A 18 3.185 -4.588 5.312 1.00 0.00 C ATOM 226 SG CYS A 18 1.554 -3.878 5.704 1.00 0.00 S ATOM 0 H CYS A 18 1.945 -3.809 3.086 1.00 0.00 H new ATOM 0 HA CYS A 18 4.317 -5.465 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.422 -5.356 6.048 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.941 -3.809 5.410 1.00 0.00 H new ATOM 231 N GLY A 19 1.130 -6.286 3.624 1.00 0.00 N ATOM 232 CA GLY A 19 0.230 -7.421 3.536 1.00 0.00 C ATOM 233 C GLY A 19 -0.693 -7.523 4.734 1.00 0.00 C ATOM 234 O GLY A 19 -0.632 -8.490 5.494 1.00 0.00 O ATOM 0 H GLY A 19 0.684 -5.376 3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.367 -7.338 2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.813 -8.338 3.452 1.00 0.00 H new ATOM 238 N LYS A 20 -1.551 -6.523 4.904 1.00 0.00 N ATOM 239 CA LYS A 20 -2.492 -6.503 6.018 1.00 0.00 C ATOM 240 C LYS A 20 -3.905 -6.194 5.531 1.00 0.00 C ATOM 241 O LYS A 20 -4.125 -5.218 4.815 1.00 0.00 O ATOM 242 CB LYS A 20 -2.062 -5.466 7.057 1.00 0.00 C ATOM 243 CG LYS A 20 -2.641 -5.714 8.440 1.00 0.00 C ATOM 244 CD LYS A 20 -1.774 -5.099 9.526 1.00 0.00 C ATOM 245 CE LYS A 20 -2.365 -5.330 10.908 1.00 0.00 C ATOM 246 NZ LYS A 20 -3.606 -4.536 11.120 1.00 0.00 N ATOM 0 H LYS A 20 -1.614 -5.715 4.284 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.493 -7.491 6.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.974 -5.460 7.123 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.366 -4.476 6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.646 -5.296 8.495 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.733 -6.787 8.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.773 -5.528 9.481 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.670 -4.029 9.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.586 -6.390 11.036 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.629 -5.064 11.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.498 -3.943 11.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.776 -3.930 10.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.412 -5.180 11.249 1.00 0.00 H new ATOM 260 N ALA A 21 -4.858 -7.032 5.926 1.00 0.00 N ATOM 261 CA ALA A 21 -6.249 -6.846 5.533 1.00 0.00 C ATOM 262 C ALA A 21 -7.049 -6.175 6.645 1.00 0.00 C ATOM 263 O ALA A 21 -6.871 -6.483 7.824 1.00 0.00 O ATOM 264 CB ALA A 21 -6.876 -8.182 5.162 1.00 0.00 C ATOM 0 H ALA A 21 -4.692 -7.846 6.518 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.270 -6.192 4.661 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.915 -8.028 4.871 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.327 -8.623 4.330 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.836 -8.854 6.020 1.00 0.00 H new ATOM 270 N PHE A 22 -7.930 -5.257 6.263 1.00 0.00 N ATOM 271 CA PHE A 22 -8.756 -4.541 7.229 1.00 0.00 C ATOM 272 C PHE A 22 -10.238 -4.703 6.902 1.00 0.00 C ATOM 273 O PHE A 22 -10.641 -4.620 5.742 1.00 0.00 O ATOM 274 CB PHE A 22 -8.385 -3.057 7.248 1.00 0.00 C ATOM 275 CG PHE A 22 -6.949 -2.802 7.608 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.947 -2.957 6.664 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.602 -2.409 8.890 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.625 -2.723 6.992 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.282 -2.173 9.223 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.292 -2.332 8.273 1.00 0.00 C ATOM 0 H PHE A 22 -8.091 -4.991 5.292 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.571 -4.967 8.215 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.587 -2.628 6.267 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.027 -2.539 7.961 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.202 -3.264 5.660 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.372 -2.286 9.638 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.853 -2.846 6.247 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.024 -1.864 10.225 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.259 -2.151 8.532 1.00 0.00 H new ATOM 290 N SER A 23 -11.043 -4.934 7.934 1.00 0.00 N ATOM 291 CA SER A 23 -12.480 -5.112 7.757 1.00 0.00 C ATOM 292 C SER A 23 -13.100 -3.890 7.085 1.00 0.00 C ATOM 293 O SER A 23 -13.939 -4.019 6.194 1.00 0.00 O ATOM 294 CB SER A 23 -13.154 -5.363 9.107 1.00 0.00 C ATOM 295 OG SER A 23 -13.087 -6.732 9.465 1.00 0.00 O ATOM 0 H SER A 23 -10.725 -5.002 8.901 1.00 0.00 H new ATOM 0 HA SER A 23 -12.638 -5.978 7.114 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.671 -4.759 9.875 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.196 -5.047 9.061 1.00 0.00 H new ATOM 0 HG SER A 23 -13.523 -6.865 10.332 1.00 0.00 H new ATOM 301 N GLN A 24 -12.680 -2.707 7.520 1.00 0.00 N ATOM 302 CA GLN A 24 -13.194 -1.462 6.961 1.00 0.00 C ATOM 303 C GLN A 24 -12.246 -0.908 5.903 1.00 0.00 C ATOM 304 O GLN A 24 -11.107 -1.359 5.776 1.00 0.00 O ATOM 305 CB GLN A 24 -13.400 -0.428 8.070 1.00 0.00 C ATOM 306 CG GLN A 24 -14.739 -0.555 8.779 1.00 0.00 C ATOM 307 CD GLN A 24 -15.199 0.752 9.395 1.00 0.00 C ATOM 308 OE1 GLN A 24 -14.505 1.766 9.317 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.375 0.734 10.012 1.00 0.00 N ATOM 0 H GLN A 24 -11.986 -2.584 8.257 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.153 -1.674 6.488 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.599 -0.529 8.803 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.318 0.572 7.643 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.490 -0.902 8.069 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.663 -1.313 9.559 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.917 -0.129 10.052 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.737 1.584 10.445 1.00 0.00 H new ATOM 318 N THR A 25 -12.724 0.073 5.143 1.00 0.00 N ATOM 319 CA THR A 25 -11.920 0.688 4.094 1.00 0.00 C ATOM 320 C THR A 25 -11.070 1.826 4.648 1.00 0.00 C ATOM 321 O THR A 25 -9.871 1.907 4.379 1.00 0.00 O ATOM 322 CB THR A 25 -12.803 1.230 2.955 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.807 2.103 3.485 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.466 0.091 2.195 1.00 0.00 C ATOM 0 H THR A 25 -13.664 0.458 5.235 1.00 0.00 H new ATOM 0 HA THR A 25 -11.267 -0.090 3.699 1.00 0.00 H new ATOM 0 HB THR A 25 -12.167 1.785 2.266 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.363 2.444 2.754 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.085 0.499 1.395 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.700 -0.556 1.767 1.00 0.00 H new ATOM 0 HG23 THR A 25 -14.089 -0.487 2.877 1.00 0.00 H new ATOM 332 N THR A 26 -11.698 2.703 5.425 1.00 0.00 N ATOM 333 CA THR A 26 -10.999 3.837 6.017 1.00 0.00 C ATOM 334 C THR A 26 -9.818 3.375 6.862 1.00 0.00 C ATOM 335 O THR A 26 -8.861 4.121 7.071 1.00 0.00 O ATOM 336 CB THR A 26 -11.943 4.683 6.892 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.204 5.721 7.547 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.639 3.818 7.931 1.00 0.00 C ATOM 0 H THR A 26 -12.689 2.650 5.659 1.00 0.00 H new ATOM 0 HA THR A 26 -10.634 4.449 5.192 1.00 0.00 H new ATOM 0 HB THR A 26 -12.700 5.127 6.246 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.811 6.255 8.100 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.300 4.438 8.537 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.223 3.046 7.430 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.893 3.349 8.573 1.00 0.00 H new ATOM 346 N HIS A 27 -9.891 2.139 7.347 1.00 0.00 N ATOM 347 CA HIS A 27 -8.826 1.576 8.170 1.00 0.00 C ATOM 348 C HIS A 27 -7.564 1.348 7.343 1.00 0.00 C ATOM 349 O HIS A 27 -6.453 1.617 7.801 1.00 0.00 O ATOM 350 CB HIS A 27 -9.282 0.260 8.801 1.00 0.00 C ATOM 351 CG HIS A 27 -8.591 -0.056 10.091 1.00 0.00 C ATOM 352 ND1 HIS A 27 -9.144 -0.863 11.063 1.00 0.00 N ATOM 353 CD2 HIS A 27 -7.384 0.330 10.567 1.00 0.00 C ATOM 354 CE1 HIS A 27 -8.308 -0.958 12.081 1.00 0.00 C ATOM 355 NE2 HIS A 27 -7.232 -0.244 11.806 1.00 0.00 N ATOM 0 H HIS A 27 -10.676 1.509 7.184 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.596 2.289 8.962 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.357 0.303 8.975 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.106 -0.552 8.096 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.673 0.970 10.066 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.476 -1.524 12.985 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.420 -0.136 12.414 1.00 0.00 H new ATOM 363 N LEU A 28 -7.743 0.850 6.125 1.00 0.00 N ATOM 364 CA LEU A 28 -6.619 0.584 5.234 1.00 0.00 C ATOM 365 C LEU A 28 -5.943 1.883 4.809 1.00 0.00 C ATOM 366 O LEU A 28 -4.725 2.025 4.918 1.00 0.00 O ATOM 367 CB LEU A 28 -7.091 -0.186 4.000 1.00 0.00 C ATOM 368 CG LEU A 28 -6.054 -0.384 2.894 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.934 -1.296 3.370 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.709 -0.950 1.643 1.00 0.00 C ATOM 0 H LEU A 28 -8.656 0.622 5.731 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.893 -0.022 5.776 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.442 -1.167 4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.949 0.337 3.577 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.625 0.587 2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.205 -1.426 2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.446 -0.851 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.347 -2.266 3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.956 -1.084 0.867 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.166 -1.912 1.875 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.475 -0.260 1.290 1.00 0.00 H new ATOM 382 N ILE A 29 -6.741 2.829 4.326 1.00 0.00 N ATOM 383 CA ILE A 29 -6.220 4.118 3.887 1.00 0.00 C ATOM 384 C ILE A 29 -5.373 4.767 4.976 1.00 0.00 C ATOM 385 O ILE A 29 -4.291 5.287 4.706 1.00 0.00 O ATOM 386 CB ILE A 29 -7.356 5.080 3.494 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.197 4.478 2.366 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.788 6.428 3.076 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.551 5.133 2.205 1.00 0.00 C ATOM 0 H ILE A 29 -7.751 2.727 4.229 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.599 3.926 3.012 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.999 5.231 4.361 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.647 4.564 1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.338 3.414 2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.603 7.097 2.801 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.228 6.860 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.125 6.294 2.221 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.091 4.655 1.388 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.120 5.024 3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.419 6.192 1.983 1.00 0.00 H new ATOM 401 N GLN A 30 -5.873 4.732 6.207 1.00 0.00 N ATOM 402 CA GLN A 30 -5.161 5.317 7.337 1.00 0.00 C ATOM 403 C GLN A 30 -3.886 4.535 7.641 1.00 0.00 C ATOM 404 O GLN A 30 -2.853 5.117 7.974 1.00 0.00 O ATOM 405 CB GLN A 30 -6.061 5.348 8.573 1.00 0.00 C ATOM 406 CG GLN A 30 -7.061 6.492 8.569 1.00 0.00 C ATOM 407 CD GLN A 30 -8.244 6.236 9.482 1.00 0.00 C ATOM 408 OE1 GLN A 30 -8.439 5.122 9.967 1.00 0.00 O ATOM 409 NE2 GLN A 30 -9.042 7.271 9.721 1.00 0.00 N ATOM 0 H GLN A 30 -6.768 4.305 6.447 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.885 6.338 7.071 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.602 4.404 8.642 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.438 5.424 9.464 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.560 7.409 8.879 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.420 6.653 7.552 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.842 8.177 9.298 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.854 7.159 10.328 1.00 0.00 H new ATOM 418 N HIS A 31 -3.966 3.214 7.524 1.00 0.00 N ATOM 419 CA HIS A 31 -2.819 2.352 7.786 1.00 0.00 C ATOM 420 C HIS A 31 -1.668 2.678 6.839 1.00 0.00 C ATOM 421 O HIS A 31 -0.536 2.891 7.274 1.00 0.00 O ATOM 422 CB HIS A 31 -3.214 0.882 7.640 1.00 0.00 C ATOM 423 CG HIS A 31 -2.070 -0.012 7.273 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.260 -0.620 8.209 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.603 -0.401 6.064 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.344 -1.343 7.591 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.530 -1.228 6.289 1.00 0.00 N ATOM 0 H HIS A 31 -4.813 2.717 7.249 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.487 2.531 8.809 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.648 0.536 8.578 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.990 0.797 6.879 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.354 -0.526 9.220 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.000 -0.114 5.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.427 -1.929 8.070 1.00 0.00 H new ATOM 435 N GLN A 32 -1.965 2.714 5.544 1.00 0.00 N ATOM 436 CA GLN A 32 -0.954 3.012 4.536 1.00 0.00 C ATOM 437 C GLN A 32 -0.010 4.108 5.020 1.00 0.00 C ATOM 438 O GLN A 32 1.156 4.155 4.627 1.00 0.00 O ATOM 439 CB GLN A 32 -1.619 3.437 3.226 1.00 0.00 C ATOM 440 CG GLN A 32 -2.592 2.406 2.676 1.00 0.00 C ATOM 441 CD GLN A 32 -2.691 2.447 1.163 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.633 3.515 0.554 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.842 1.280 0.548 1.00 0.00 N ATOM 0 H GLN A 32 -2.897 2.541 5.168 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.372 2.107 4.362 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.149 4.376 3.385 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.846 3.629 2.481 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.276 1.411 2.989 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.579 2.577 3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.885 0.418 1.092 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.915 1.245 -0.469 1.00 0.00 H new ATOM 452 N ARG A 33 -0.522 4.988 5.874 1.00 0.00 N ATOM 453 CA ARG A 33 0.275 6.085 6.410 1.00 0.00 C ATOM 454 C ARG A 33 1.604 5.574 6.959 1.00 0.00 C ATOM 455 O ARG A 33 2.661 6.141 6.684 1.00 0.00 O ATOM 456 CB ARG A 33 -0.497 6.814 7.511 1.00 0.00 C ATOM 457 CG ARG A 33 -1.758 7.504 7.016 1.00 0.00 C ATOM 458 CD ARG A 33 -1.472 8.926 6.559 1.00 0.00 C ATOM 459 NE ARG A 33 -1.397 9.857 7.682 1.00 0.00 N ATOM 460 CZ ARG A 33 -1.364 11.178 7.541 1.00 0.00 C ATOM 461 NH1 ARG A 33 -1.400 11.719 6.331 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.297 11.959 8.611 1.00 0.00 N ATOM 0 H ARG A 33 -1.485 4.963 6.210 1.00 0.00 H new ATOM 0 HA ARG A 33 0.481 6.782 5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.766 6.099 8.289 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.156 7.556 7.971 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.186 6.935 6.191 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.502 7.519 7.812 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.532 8.947 6.007 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.253 9.250 5.871 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.368 9.472 8.626 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.453 11.121 5.506 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.375 12.733 6.225 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.271 11.546 9.543 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.272 12.973 8.502 1.00 0.00 H new ATOM 476 N VAL A 34 1.542 4.498 7.738 1.00 0.00 N ATOM 477 CA VAL A 34 2.740 3.910 8.326 1.00 0.00 C ATOM 478 C VAL A 34 3.837 3.738 7.281 1.00 0.00 C ATOM 479 O VAL A 34 5.024 3.720 7.609 1.00 0.00 O ATOM 480 CB VAL A 34 2.437 2.542 8.966 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.307 2.664 9.977 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.097 1.517 7.895 1.00 0.00 C ATOM 0 H VAL A 34 0.675 4.016 7.976 1.00 0.00 H new ATOM 0 HA VAL A 34 3.083 4.597 9.100 1.00 0.00 H new ATOM 0 HB VAL A 34 3.328 2.201 9.493 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.107 1.688 10.419 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.594 3.365 10.761 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.409 3.027 9.477 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.886 0.556 8.365 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.221 1.849 7.338 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.941 1.410 7.213 1.00 0.00 H new ATOM 492 N HIS A 35 3.432 3.613 6.021 1.00 0.00 N ATOM 493 CA HIS A 35 4.382 3.444 4.927 1.00 0.00 C ATOM 494 C HIS A 35 4.753 4.792 4.317 1.00 0.00 C ATOM 495 O HIS A 35 5.862 4.974 3.812 1.00 0.00 O ATOM 496 CB HIS A 35 3.795 2.529 3.852 1.00 0.00 C ATOM 497 CG HIS A 35 3.540 1.132 4.328 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.551 0.245 4.633 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.381 0.471 4.552 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.024 -0.902 5.023 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.708 -0.791 4.983 1.00 0.00 N ATOM 0 H HIS A 35 2.454 3.626 5.733 1.00 0.00 H new ATOM 0 HA HIS A 35 5.286 2.986 5.330 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.860 2.958 3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.477 2.496 3.003 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.549 0.443 4.568 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.384 0.863 4.417 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.575 -1.781 5.323 1.00 0.00 H new ATOM 509 N THR A 36 3.819 5.737 4.366 1.00 0.00 N ATOM 510 CA THR A 36 4.047 7.067 3.817 1.00 0.00 C ATOM 511 C THR A 36 4.047 8.123 4.916 1.00 0.00 C ATOM 512 O THR A 36 3.452 9.190 4.766 1.00 0.00 O ATOM 513 CB THR A 36 2.979 7.433 2.769 1.00 0.00 C ATOM 514 OG1 THR A 36 3.251 8.730 2.224 1.00 0.00 O ATOM 515 CG2 THR A 36 1.589 7.418 3.385 1.00 0.00 C ATOM 0 H THR A 36 2.897 5.605 4.781 1.00 0.00 H new ATOM 0 HA THR A 36 5.025 7.047 3.336 1.00 0.00 H new ATOM 0 HB THR A 36 3.014 6.690 1.972 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.247 9.395 2.944 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.852 7.680 2.626 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.373 6.422 3.772 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.544 8.142 4.199 1.00 0.00 H new ATOM 523 N GLY A 37 4.718 7.820 6.023 1.00 0.00 N ATOM 524 CA GLY A 37 4.783 8.754 7.132 1.00 0.00 C ATOM 525 C GLY A 37 5.402 8.140 8.372 1.00 0.00 C ATOM 526 O GLY A 37 4.740 8.003 9.400 1.00 0.00 O ATOM 0 H GLY A 37 5.218 6.944 6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.364 9.627 6.834 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.778 9.105 7.367 1.00 0.00 H new ATOM 530 N GLU A 38 6.674 7.768 8.274 1.00 0.00 N ATOM 531 CA GLU A 38 7.380 7.163 9.397 1.00 0.00 C ATOM 532 C GLU A 38 7.802 8.223 10.410 1.00 0.00 C ATOM 533 O GLU A 38 8.512 7.932 11.373 1.00 0.00 O ATOM 534 CB GLU A 38 8.610 6.397 8.903 1.00 0.00 C ATOM 535 CG GLU A 38 8.279 5.279 7.929 1.00 0.00 C ATOM 536 CD GLU A 38 7.998 3.962 8.626 1.00 0.00 C ATOM 537 OE1 GLU A 38 8.286 3.860 9.837 1.00 0.00 O ATOM 538 OE2 GLU A 38 7.491 3.035 7.961 1.00 0.00 O ATOM 0 H GLU A 38 7.236 7.875 7.430 1.00 0.00 H new ATOM 0 HA GLU A 38 6.699 6.467 9.887 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.294 7.096 8.422 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.135 5.977 9.761 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.410 5.564 7.336 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.110 5.149 7.235 1.00 0.00 H new ATOM 545 N LYS A 39 7.359 9.456 10.187 1.00 0.00 N ATOM 546 CA LYS A 39 7.687 10.561 11.079 1.00 0.00 C ATOM 547 C LYS A 39 6.433 11.105 11.755 1.00 0.00 C ATOM 548 O LYS A 39 5.375 11.240 11.140 1.00 0.00 O ATOM 549 CB LYS A 39 8.387 11.679 10.302 1.00 0.00 C ATOM 550 CG LYS A 39 9.074 12.700 11.193 1.00 0.00 C ATOM 551 CD LYS A 39 9.715 13.810 10.376 1.00 0.00 C ATOM 552 CE LYS A 39 10.590 14.704 11.242 1.00 0.00 C ATOM 553 NZ LYS A 39 9.786 15.478 12.228 1.00 0.00 N ATOM 0 H LYS A 39 6.771 9.715 9.395 1.00 0.00 H new ATOM 0 HA LYS A 39 8.360 10.186 11.850 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.126 11.238 9.633 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.655 12.189 9.677 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.348 13.128 11.884 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.835 12.205 11.796 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.315 13.375 9.577 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.938 14.409 9.901 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.323 14.094 11.770 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.147 15.393 10.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.416 16.088 12.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.092 16.067 11.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.288 14.821 12.862 1.00 0.00 H new ATOM 567 N PRO A 40 6.552 11.428 13.052 1.00 0.00 N ATOM 568 CA PRO A 40 5.439 11.965 13.839 1.00 0.00 C ATOM 569 C PRO A 40 5.062 13.382 13.420 1.00 0.00 C ATOM 570 O PRO A 40 5.694 13.968 12.540 1.00 0.00 O ATOM 571 CB PRO A 40 5.980 11.957 15.271 1.00 0.00 C ATOM 572 CG PRO A 40 7.460 12.035 15.117 1.00 0.00 C ATOM 573 CD PRO A 40 7.784 11.295 13.849 1.00 0.00 C ATOM 0 HA PRO A 40 4.529 11.379 13.709 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.597 12.801 15.844 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.684 11.052 15.801 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.792 13.072 15.060 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.966 11.585 15.971 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.642 11.731 13.338 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.026 10.250 14.044 1.00 0.00 H new ATOM 581 N SER A 41 4.031 13.928 14.055 1.00 0.00 N ATOM 582 CA SER A 41 3.568 15.276 13.745 1.00 0.00 C ATOM 583 C SER A 41 4.578 16.318 14.215 1.00 0.00 C ATOM 584 O SER A 41 5.535 15.999 14.920 1.00 0.00 O ATOM 585 CB SER A 41 2.210 15.535 14.400 1.00 0.00 C ATOM 586 OG SER A 41 1.185 14.798 13.756 1.00 0.00 O ATOM 0 H SER A 41 3.500 13.458 14.788 1.00 0.00 H new ATOM 0 HA SER A 41 3.463 15.358 12.663 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.253 15.260 15.454 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.979 16.599 14.357 1.00 0.00 H new ATOM 0 HG SER A 41 0.327 14.979 14.194 1.00 0.00 H new ATOM 592 N GLY A 42 4.358 17.568 13.818 1.00 0.00 N ATOM 593 CA GLY A 42 5.257 18.639 14.207 1.00 0.00 C ATOM 594 C GLY A 42 5.073 19.054 15.653 1.00 0.00 C ATOM 595 O GLY A 42 3.968 19.022 16.195 1.00 0.00 O ATOM 0 H GLY A 42 3.573 17.858 13.234 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.287 18.318 14.053 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.091 19.501 13.561 1.00 0.00 H new ATOM 599 N PRO A 43 6.177 19.452 16.303 1.00 0.00 N ATOM 600 CA PRO A 43 6.158 19.881 17.705 1.00 0.00 C ATOM 601 C PRO A 43 5.447 21.216 17.894 1.00 0.00 C ATOM 602 O PRO A 43 5.375 21.741 19.005 1.00 0.00 O ATOM 603 CB PRO A 43 7.643 20.012 18.055 1.00 0.00 C ATOM 604 CG PRO A 43 8.318 20.269 16.753 1.00 0.00 C ATOM 605 CD PRO A 43 7.527 19.515 15.720 1.00 0.00 C ATOM 0 HA PRO A 43 5.616 19.179 18.339 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.814 20.828 18.757 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.021 19.104 18.524 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.338 21.335 16.528 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.353 19.929 16.776 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.526 20.030 14.760 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.937 18.520 15.547 1.00 0.00 H new ATOM 613 N SER A 44 4.921 21.761 16.801 1.00 0.00 N ATOM 614 CA SER A 44 4.218 23.037 16.846 1.00 0.00 C ATOM 615 C SER A 44 3.439 23.183 18.149 1.00 0.00 C ATOM 616 O SER A 44 2.609 22.338 18.487 1.00 0.00 O ATOM 617 CB SER A 44 3.267 23.162 15.654 1.00 0.00 C ATOM 618 OG SER A 44 2.066 22.446 15.882 1.00 0.00 O ATOM 0 H SER A 44 4.969 21.338 15.874 1.00 0.00 H new ATOM 0 HA SER A 44 4.960 23.834 16.795 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.039 24.213 15.475 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.754 22.784 14.755 1.00 0.00 H new ATOM 0 HG SER A 44 2.085 22.053 16.779 1.00 0.00 H new ATOM 624 N SER A 45 3.712 24.260 18.878 1.00 0.00 N ATOM 625 CA SER A 45 3.040 24.516 20.147 1.00 0.00 C ATOM 626 C SER A 45 1.712 25.233 19.923 1.00 0.00 C ATOM 627 O SER A 45 0.692 24.871 20.509 1.00 0.00 O ATOM 628 CB SER A 45 3.936 25.352 21.063 1.00 0.00 C ATOM 629 OG SER A 45 3.375 25.466 22.359 1.00 0.00 O ATOM 0 H SER A 45 4.394 24.970 18.612 1.00 0.00 H new ATOM 0 HA SER A 45 2.839 23.557 20.624 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.923 24.893 21.129 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.074 26.345 20.635 1.00 0.00 H new ATOM 0 HG SER A 45 3.967 26.003 22.926 1.00 0.00 H new ATOM 635 N GLY A 46 1.733 26.253 19.071 1.00 0.00 N ATOM 636 CA GLY A 46 0.526 27.006 18.785 1.00 0.00 C ATOM 637 C GLY A 46 -0.654 26.110 18.465 1.00 0.00 C ATOM 638 O GLY A 46 -1.649 26.597 17.930 1.00 0.00 O ATOM 0 H GLY A 46 2.565 26.571 18.574 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.281 27.632 19.643 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.709 27.675 17.944 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 1.007 -1.859 5.005 1.00 0.00 ZN