USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 315 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+ -115:sc= 0.0646 (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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0507 (180deg=-0.32) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= 0.0195 (180deg=0.00719) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.315 K(o=-0.32,f=-7.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.318 F(o=-1.1,f=-0.32) 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 -25.198 7.994 13.541 1.00 0.00 N ATOM 2 CA GLY A 1 -23.929 8.072 12.841 1.00 0.00 C ATOM 3 C GLY A 1 -23.777 6.988 11.793 1.00 0.00 C ATOM 4 O GLY A 1 -24.481 5.979 11.827 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.764 8.840 13.329 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.714 7.146 13.231 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.027 7.940 14.565 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.840 9.048 12.365 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.115 7.993 13.561 1.00 0.00 H new ATOM 8 N SER A 2 -22.857 7.197 10.857 1.00 0.00 N ATOM 9 CA SER A 2 -22.619 6.232 9.790 1.00 0.00 C ATOM 10 C SER A 2 -21.132 5.917 9.664 1.00 0.00 C ATOM 11 O SER A 2 -20.283 6.787 9.861 1.00 0.00 O ATOM 12 CB SER A 2 -23.153 6.768 8.460 1.00 0.00 C ATOM 13 OG SER A 2 -22.254 7.703 7.889 1.00 0.00 O ATOM 0 H SER A 2 -22.264 8.026 10.816 1.00 0.00 H new ATOM 0 HA SER A 2 -23.147 5.312 10.041 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.310 5.941 7.768 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.122 7.241 8.618 1.00 0.00 H new ATOM 0 HG SER A 2 -22.617 8.029 7.039 1.00 0.00 H new ATOM 19 N SER A 3 -20.823 4.667 9.334 1.00 0.00 N ATOM 20 CA SER A 3 -19.439 4.235 9.185 1.00 0.00 C ATOM 21 C SER A 3 -18.917 4.554 7.787 1.00 0.00 C ATOM 22 O SER A 3 -18.911 3.698 6.904 1.00 0.00 O ATOM 23 CB SER A 3 -19.319 2.734 9.456 1.00 0.00 C ATOM 24 OG SER A 3 -17.981 2.375 9.755 1.00 0.00 O ATOM 0 H SER A 3 -21.513 3.935 9.165 1.00 0.00 H new ATOM 0 HA SER A 3 -18.835 4.778 9.912 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.967 2.459 10.288 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.663 2.175 8.585 1.00 0.00 H new ATOM 0 HG SER A 3 -17.931 1.411 9.926 1.00 0.00 H new ATOM 30 N GLY A 4 -18.479 5.795 7.595 1.00 0.00 N ATOM 31 CA GLY A 4 -17.962 6.207 6.303 1.00 0.00 C ATOM 32 C GLY A 4 -16.484 5.909 6.149 1.00 0.00 C ATOM 33 O GLY A 4 -15.712 6.766 5.718 1.00 0.00 O ATOM 0 H GLY A 4 -18.473 6.522 8.311 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.516 5.698 5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.130 7.276 6.172 1.00 0.00 H new ATOM 37 N SER A 5 -16.087 4.690 6.503 1.00 0.00 N ATOM 38 CA SER A 5 -14.691 4.283 6.406 1.00 0.00 C ATOM 39 C SER A 5 -14.440 3.502 5.120 1.00 0.00 C ATOM 40 O SER A 5 -13.522 3.812 4.361 1.00 0.00 O ATOM 41 CB SER A 5 -14.301 3.433 7.617 1.00 0.00 C ATOM 42 OG SER A 5 -14.088 4.242 8.761 1.00 0.00 O ATOM 0 H SER A 5 -16.713 3.968 6.859 1.00 0.00 H new ATOM 0 HA SER A 5 -14.076 5.183 6.389 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.087 2.706 7.823 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.396 2.869 7.393 1.00 0.00 H new ATOM 0 HG SER A 5 -13.842 3.675 9.521 1.00 0.00 H new ATOM 48 N SER A 6 -15.264 2.486 4.883 1.00 0.00 N ATOM 49 CA SER A 6 -15.130 1.656 3.691 1.00 0.00 C ATOM 50 C SER A 6 -15.977 2.208 2.548 1.00 0.00 C ATOM 51 O SER A 6 -17.165 2.478 2.715 1.00 0.00 O ATOM 52 CB SER A 6 -15.544 0.215 3.997 1.00 0.00 C ATOM 53 OG SER A 6 -14.624 -0.402 4.882 1.00 0.00 O ATOM 0 H SER A 6 -16.031 2.218 5.500 1.00 0.00 H new ATOM 0 HA SER A 6 -14.084 1.668 3.385 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.541 0.205 4.438 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.600 -0.355 3.070 1.00 0.00 H new ATOM 0 HG SER A 6 -14.911 -1.321 5.064 1.00 0.00 H new ATOM 59 N GLY A 7 -15.355 2.372 1.384 1.00 0.00 N ATOM 60 CA GLY A 7 -16.065 2.890 0.229 1.00 0.00 C ATOM 61 C GLY A 7 -15.988 1.959 -0.964 1.00 0.00 C ATOM 62 O GLY A 7 -15.455 2.324 -2.013 1.00 0.00 O ATOM 0 H GLY A 7 -14.372 2.155 1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.110 3.053 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.650 3.860 -0.044 1.00 0.00 H new ATOM 66 N THR A 8 -16.520 0.751 -0.806 1.00 0.00 N ATOM 67 CA THR A 8 -16.507 -0.236 -1.878 1.00 0.00 C ATOM 68 C THR A 8 -17.443 -1.398 -1.567 1.00 0.00 C ATOM 69 O THR A 8 -17.695 -1.710 -0.404 1.00 0.00 O ATOM 70 CB THR A 8 -15.088 -0.784 -2.120 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.101 -1.713 -3.210 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.552 -1.468 -0.871 1.00 0.00 C ATOM 0 H THR A 8 -16.965 0.433 0.055 1.00 0.00 H new ATOM 0 HA THR A 8 -16.850 0.272 -2.779 1.00 0.00 H new ATOM 0 HB THR A 8 -14.435 0.054 -2.365 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.195 -2.056 -3.359 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.549 -1.847 -1.066 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.516 -0.751 -0.051 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.207 -2.296 -0.601 1.00 0.00 H new ATOM 80 N GLY A 9 -17.955 -2.038 -2.614 1.00 0.00 N ATOM 81 CA GLY A 9 -18.857 -3.159 -2.431 1.00 0.00 C ATOM 82 C GLY A 9 -18.589 -4.285 -3.410 1.00 0.00 C ATOM 83 O GLY A 9 -18.359 -5.426 -3.008 1.00 0.00 O ATOM 0 H GLY A 9 -17.761 -1.799 -3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.761 -3.536 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -19.885 -2.817 -2.548 1.00 0.00 H new ATOM 87 N LYS A 10 -18.620 -3.966 -4.699 1.00 0.00 N ATOM 88 CA LYS A 10 -18.379 -4.958 -5.740 1.00 0.00 C ATOM 89 C LYS A 10 -17.000 -5.591 -5.579 1.00 0.00 C ATOM 90 O LYS A 10 -16.879 -6.803 -5.399 1.00 0.00 O ATOM 91 CB LYS A 10 -18.500 -4.316 -7.123 1.00 0.00 C ATOM 92 CG LYS A 10 -19.935 -4.099 -7.570 1.00 0.00 C ATOM 93 CD LYS A 10 -20.045 -4.043 -9.085 1.00 0.00 C ATOM 94 CE LYS A 10 -21.391 -3.489 -9.525 1.00 0.00 C ATOM 95 NZ LYS A 10 -21.359 -3.010 -10.935 1.00 0.00 N ATOM 0 H LYS A 10 -18.810 -3.027 -5.048 1.00 0.00 H new ATOM 0 HA LYS A 10 -19.132 -5.740 -5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -17.982 -3.357 -7.116 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.993 -4.947 -7.853 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -20.562 -4.905 -7.188 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -20.314 -3.171 -7.142 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -19.245 -3.421 -9.486 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -19.909 -5.042 -9.498 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -22.153 -4.261 -9.421 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -21.678 -2.667 -8.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -22.295 -2.640 -11.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -20.649 -2.255 -11.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -21.110 -3.800 -11.564 1.00 0.00 H new ATOM 109 N LYS A 11 -15.964 -4.763 -5.645 1.00 0.00 N ATOM 110 CA LYS A 11 -14.593 -5.239 -5.505 1.00 0.00 C ATOM 111 C LYS A 11 -14.276 -5.564 -4.049 1.00 0.00 C ATOM 112 O LYS A 11 -14.884 -5.029 -3.122 1.00 0.00 O ATOM 113 CB LYS A 11 -13.610 -4.191 -6.030 1.00 0.00 C ATOM 114 CG LYS A 11 -13.464 -4.197 -7.542 1.00 0.00 C ATOM 115 CD LYS A 11 -14.688 -3.608 -8.223 1.00 0.00 C ATOM 116 CE LYS A 11 -14.645 -3.820 -9.728 1.00 0.00 C ATOM 117 NZ LYS A 11 -14.741 -5.262 -10.088 1.00 0.00 N ATOM 0 H LYS A 11 -16.048 -3.758 -5.795 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.490 -6.151 -6.094 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.940 -3.203 -5.709 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.633 -4.363 -5.578 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.579 -3.627 -7.825 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.310 -5.219 -7.889 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.589 -4.067 -7.815 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.748 -2.541 -8.006 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.464 -3.274 -10.195 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.718 -3.407 -10.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.013 -5.353 -11.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.819 -5.720 -9.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.458 -5.722 -9.491 1.00 0.00 H new ATOM 131 N PRO A 12 -13.301 -6.461 -3.840 1.00 0.00 N ATOM 132 CA PRO A 12 -12.880 -6.875 -2.498 1.00 0.00 C ATOM 133 C PRO A 12 -12.152 -5.763 -1.750 1.00 0.00 C ATOM 134 O PRO A 12 -12.468 -5.468 -0.597 1.00 0.00 O ATOM 135 CB PRO A 12 -11.932 -8.046 -2.769 1.00 0.00 C ATOM 136 CG PRO A 12 -11.414 -7.803 -4.145 1.00 0.00 C ATOM 137 CD PRO A 12 -12.533 -7.139 -4.898 1.00 0.00 C ATOM 0 HA PRO A 12 -13.730 -7.134 -1.866 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.122 -8.076 -2.041 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.454 -9.001 -2.705 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.528 -7.168 -4.122 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.123 -8.738 -4.623 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.156 -6.432 -5.637 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.143 -7.866 -5.435 1.00 0.00 H new ATOM 145 N TYR A 13 -11.178 -5.150 -2.413 1.00 0.00 N ATOM 146 CA TYR A 13 -10.404 -4.071 -1.809 1.00 0.00 C ATOM 147 C TYR A 13 -9.782 -3.181 -2.881 1.00 0.00 C ATOM 148 O TYR A 13 -8.920 -3.617 -3.644 1.00 0.00 O ATOM 149 CB TYR A 13 -9.309 -4.644 -0.907 1.00 0.00 C ATOM 150 CG TYR A 13 -9.792 -5.750 0.003 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.360 -5.462 1.239 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.680 -7.084 -0.371 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.802 -6.470 2.074 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.120 -8.097 0.458 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.680 -7.786 1.679 1.00 0.00 C ATOM 156 OH TYR A 13 -11.119 -8.793 2.508 1.00 0.00 O ATOM 0 H TYR A 13 -10.905 -5.381 -3.368 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.081 -3.465 -1.207 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.499 -5.025 -1.530 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.893 -3.840 -0.299 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.457 -4.433 1.552 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.241 -7.332 -1.326 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.241 -6.229 3.031 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.026 -9.128 0.151 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.961 -9.661 2.081 1.00 0.00 H new ATOM 166 N LYS A 14 -10.225 -1.930 -2.931 1.00 0.00 N ATOM 167 CA LYS A 14 -9.712 -0.975 -3.907 1.00 0.00 C ATOM 168 C LYS A 14 -8.993 0.178 -3.213 1.00 0.00 C ATOM 169 O LYS A 14 -9.366 0.583 -2.112 1.00 0.00 O ATOM 170 CB LYS A 14 -10.855 -0.432 -4.769 1.00 0.00 C ATOM 171 CG LYS A 14 -10.419 0.643 -5.749 1.00 0.00 C ATOM 172 CD LYS A 14 -11.612 1.360 -6.357 1.00 0.00 C ATOM 173 CE LYS A 14 -11.174 2.481 -7.288 1.00 0.00 C ATOM 174 NZ LYS A 14 -10.998 3.769 -6.561 1.00 0.00 N ATOM 0 H LYS A 14 -10.938 -1.553 -2.307 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.998 -1.494 -4.546 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.305 -1.256 -5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.629 -0.026 -4.118 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.781 1.365 -5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.821 0.193 -6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.225 0.646 -6.908 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.236 1.769 -5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.237 2.206 -7.772 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.915 2.608 -8.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.883 4.542 -7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.834 3.951 -5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.153 3.714 -5.957 1.00 0.00 H new ATOM 188 N CYS A 15 -7.962 0.704 -3.866 1.00 0.00 N ATOM 189 CA CYS A 15 -7.191 1.811 -3.313 1.00 0.00 C ATOM 190 C CYS A 15 -7.890 3.143 -3.570 1.00 0.00 C ATOM 191 O CYS A 15 -8.209 3.478 -4.710 1.00 0.00 O ATOM 192 CB CYS A 15 -5.786 1.834 -3.920 1.00 0.00 C ATOM 193 SG CYS A 15 -4.619 2.930 -3.051 1.00 0.00 S ATOM 0 H CYS A 15 -7.641 0.381 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.112 1.664 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.385 0.820 -3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.857 2.149 -4.961 1.00 0.00 H new ATOM 198 N ASN A 16 -8.125 3.897 -2.501 1.00 0.00 N ATOM 199 CA ASN A 16 -8.787 5.192 -2.610 1.00 0.00 C ATOM 200 C ASN A 16 -7.795 6.277 -3.020 1.00 0.00 C ATOM 201 O ASN A 16 -8.149 7.452 -3.110 1.00 0.00 O ATOM 202 CB ASN A 16 -9.447 5.564 -1.281 1.00 0.00 C ATOM 203 CG ASN A 16 -10.769 4.849 -1.073 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.811 5.297 -1.551 1.00 0.00 O ATOM 205 ND2 ASN A 16 -10.730 3.733 -0.355 1.00 0.00 N ATOM 0 H ASN A 16 -7.867 3.634 -1.550 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.555 5.116 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.771 5.319 -0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.610 6.641 -1.248 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.587 3.209 -0.180 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.843 3.400 0.021 1.00 0.00 H new ATOM 212 N GLU A 17 -6.553 5.873 -3.266 1.00 0.00 N ATOM 213 CA GLU A 17 -5.510 6.811 -3.665 1.00 0.00 C ATOM 214 C GLU A 17 -5.343 6.825 -5.182 1.00 0.00 C ATOM 215 O GLU A 17 -5.357 7.884 -5.810 1.00 0.00 O ATOM 216 CB GLU A 17 -4.183 6.447 -2.998 1.00 0.00 C ATOM 217 CG GLU A 17 -4.285 6.276 -1.491 1.00 0.00 C ATOM 218 CD GLU A 17 -2.986 6.592 -0.778 1.00 0.00 C ATOM 219 OE1 GLU A 17 -2.363 7.623 -1.110 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.591 5.811 0.112 1.00 0.00 O ATOM 0 H GLU A 17 -6.244 4.903 -3.196 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.809 7.807 -3.340 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.808 5.522 -3.435 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.450 7.224 -3.218 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.072 6.925 -1.108 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.579 5.251 -1.265 1.00 0.00 H new ATOM 227 N CYS A 18 -5.183 5.641 -5.764 1.00 0.00 N ATOM 228 CA CYS A 18 -5.012 5.515 -7.206 1.00 0.00 C ATOM 229 C CYS A 18 -6.184 4.763 -7.830 1.00 0.00 C ATOM 230 O CYS A 18 -6.752 5.197 -8.831 1.00 0.00 O ATOM 231 CB CYS A 18 -3.701 4.793 -7.524 1.00 0.00 C ATOM 232 SG CYS A 18 -3.529 3.172 -6.709 1.00 0.00 S ATOM 0 H CYS A 18 -5.168 4.755 -5.259 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.979 6.518 -7.631 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.627 4.655 -8.603 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.867 5.428 -7.226 1.00 0.00 H new ATOM 237 N GLY A 19 -6.541 3.631 -7.229 1.00 0.00 N ATOM 238 CA GLY A 19 -7.643 2.837 -7.739 1.00 0.00 C ATOM 239 C GLY A 19 -7.257 1.388 -7.964 1.00 0.00 C ATOM 240 O GLY A 19 -7.966 0.648 -8.648 1.00 0.00 O ATOM 0 H GLY A 19 -6.087 3.251 -6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.476 2.883 -7.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.993 3.267 -8.678 1.00 0.00 H new ATOM 244 N LYS A 20 -6.130 0.981 -7.390 1.00 0.00 N ATOM 245 CA LYS A 20 -5.650 -0.388 -7.532 1.00 0.00 C ATOM 246 C LYS A 20 -6.486 -1.347 -6.689 1.00 0.00 C ATOM 247 O LYS A 20 -6.865 -1.030 -5.562 1.00 0.00 O ATOM 248 CB LYS A 20 -4.179 -0.480 -7.120 1.00 0.00 C ATOM 249 CG LYS A 20 -3.407 -1.558 -7.860 1.00 0.00 C ATOM 250 CD LYS A 20 -1.906 -1.353 -7.736 1.00 0.00 C ATOM 251 CE LYS A 20 -1.394 -0.352 -8.760 1.00 0.00 C ATOM 252 NZ LYS A 20 0.087 -0.209 -8.703 1.00 0.00 N ATOM 0 H LYS A 20 -5.532 1.580 -6.822 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.746 -0.674 -8.579 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.700 0.483 -7.295 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.122 -0.674 -6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.676 -2.537 -7.463 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.690 -1.552 -8.913 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.667 -1.002 -6.732 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.395 -2.306 -7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.690 -0.671 -9.759 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.860 0.618 -8.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.397 0.482 -9.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.368 0.120 -7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.532 -1.129 -8.896 1.00 0.00 H new ATOM 266 N VAL A 21 -6.768 -2.522 -7.243 1.00 0.00 N ATOM 267 CA VAL A 21 -7.556 -3.528 -6.542 1.00 0.00 C ATOM 268 C VAL A 21 -6.719 -4.763 -6.230 1.00 0.00 C ATOM 269 O VAL A 21 -5.883 -5.178 -7.033 1.00 0.00 O ATOM 270 CB VAL A 21 -8.788 -3.951 -7.365 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.643 -4.934 -6.580 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.600 -2.731 -7.772 1.00 0.00 C ATOM 0 H VAL A 21 -6.462 -2.800 -8.175 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.890 -3.074 -5.609 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.445 -4.449 -8.272 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.508 -5.221 -7.177 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.054 -5.821 -6.344 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.980 -4.466 -5.655 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.466 -3.048 -8.353 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.935 -2.202 -6.879 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.981 -2.067 -8.376 1.00 0.00 H new ATOM 282 N PHE A 22 -6.949 -5.347 -5.059 1.00 0.00 N ATOM 283 CA PHE A 22 -6.215 -6.536 -4.640 1.00 0.00 C ATOM 284 C PHE A 22 -7.157 -7.569 -4.029 1.00 0.00 C ATOM 285 O PHE A 22 -7.939 -7.259 -3.130 1.00 0.00 O ATOM 286 CB PHE A 22 -5.128 -6.160 -3.631 1.00 0.00 C ATOM 287 CG PHE A 22 -4.358 -4.928 -4.010 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.955 -3.678 -3.955 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.038 -5.018 -4.421 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.249 -2.542 -4.304 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.327 -3.885 -4.771 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.934 -2.646 -4.711 1.00 0.00 C ATOM 0 H PHE A 22 -7.638 -5.017 -4.383 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.747 -6.974 -5.522 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.588 -6.005 -2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.435 -6.995 -3.528 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.983 -3.591 -3.636 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.559 -5.985 -4.469 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.726 -1.574 -4.258 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.299 -3.969 -5.091 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.380 -1.759 -4.982 1.00 0.00 H new ATOM 302 N THR A 23 -7.076 -8.801 -4.523 1.00 0.00 N ATOM 303 CA THR A 23 -7.921 -9.880 -4.029 1.00 0.00 C ATOM 304 C THR A 23 -7.934 -9.914 -2.505 1.00 0.00 C ATOM 305 O THR A 23 -8.980 -10.115 -1.888 1.00 0.00 O ATOM 306 CB THR A 23 -7.452 -11.248 -4.558 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.093 -11.483 -4.173 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.574 -11.313 -6.073 1.00 0.00 C ATOM 0 H THR A 23 -6.433 -9.076 -5.266 1.00 0.00 H new ATOM 0 HA THR A 23 -8.929 -9.684 -4.394 1.00 0.00 H new ATOM 0 HB THR A 23 -8.090 -12.018 -4.125 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.803 -12.356 -4.512 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.237 -12.288 -6.424 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.615 -11.164 -6.361 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.958 -10.534 -6.521 1.00 0.00 H new ATOM 316 N GLN A 24 -6.765 -9.717 -1.904 1.00 0.00 N ATOM 317 CA GLN A 24 -6.642 -9.725 -0.451 1.00 0.00 C ATOM 318 C GLN A 24 -6.378 -8.321 0.082 1.00 0.00 C ATOM 319 O GLN A 24 -5.775 -7.492 -0.599 1.00 0.00 O ATOM 320 CB GLN A 24 -5.518 -10.668 -0.018 1.00 0.00 C ATOM 321 CG GLN A 24 -5.770 -12.122 -0.380 1.00 0.00 C ATOM 322 CD GLN A 24 -4.899 -13.080 0.409 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.804 -13.440 -0.023 1.00 0.00 O ATOM 324 NE2 GLN A 24 -5.381 -13.497 1.574 1.00 0.00 N ATOM 0 H GLN A 24 -5.890 -9.550 -2.401 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.585 -10.080 -0.035 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.585 -10.344 -0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.384 -10.589 1.061 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.819 -12.360 -0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.587 -12.264 -1.445 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.294 -13.173 1.894 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.838 -14.141 2.149 1.00 0.00 H new ATOM 333 N ASN A 25 -6.834 -8.060 1.303 1.00 0.00 N ATOM 334 CA ASN A 25 -6.647 -6.755 1.926 1.00 0.00 C ATOM 335 C ASN A 25 -5.170 -6.487 2.195 1.00 0.00 C ATOM 336 O ASN A 25 -4.656 -5.413 1.885 1.00 0.00 O ATOM 337 CB ASN A 25 -7.439 -6.673 3.233 1.00 0.00 C ATOM 338 CG ASN A 25 -7.101 -7.804 4.185 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.870 -8.938 3.763 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.072 -7.501 5.478 1.00 0.00 N ATOM 0 H ASN A 25 -7.336 -8.735 1.880 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.016 -5.995 1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.235 -5.719 3.719 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.506 -6.695 3.010 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.852 -8.221 6.166 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.270 -6.548 5.783 1.00 0.00 H new ATOM 347 N SER A 26 -4.491 -7.473 2.775 1.00 0.00 N ATOM 348 CA SER A 26 -3.073 -7.343 3.089 1.00 0.00 C ATOM 349 C SER A 26 -2.300 -6.793 1.895 1.00 0.00 C ATOM 350 O SER A 26 -1.404 -5.962 2.050 1.00 0.00 O ATOM 351 CB SER A 26 -2.495 -8.697 3.506 1.00 0.00 C ATOM 352 OG SER A 26 -1.213 -8.546 4.090 1.00 0.00 O ATOM 0 H SER A 26 -4.900 -8.370 3.037 1.00 0.00 H new ATOM 0 HA SER A 26 -2.973 -6.642 3.918 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.167 -9.180 4.216 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.427 -9.350 2.636 1.00 0.00 H new ATOM 0 HG SER A 26 -0.866 -9.425 4.349 1.00 0.00 H new ATOM 358 N HIS A 27 -2.653 -7.262 0.702 1.00 0.00 N ATOM 359 CA HIS A 27 -1.994 -6.817 -0.520 1.00 0.00 C ATOM 360 C HIS A 27 -2.212 -5.324 -0.743 1.00 0.00 C ATOM 361 O HIS A 27 -1.334 -4.627 -1.254 1.00 0.00 O ATOM 362 CB HIS A 27 -2.515 -7.606 -1.722 1.00 0.00 C ATOM 363 CG HIS A 27 -2.056 -9.031 -1.748 1.00 0.00 C ATOM 364 ND1 HIS A 27 -2.094 -9.991 -0.795 1.00 0.00 N flip ATOM 365 CD2 HIS A 27 -1.474 -9.614 -2.854 1.00 0.00 C flip ATOM 366 CE1 HIS A 27 -1.542 -11.125 -1.337 1.00 0.00 C flip ATOM 367 NE2 HIS A 27 -1.176 -10.871 -2.580 1.00 0.00 N flip ATOM 0 H HIS A 27 -3.392 -7.950 0.556 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.924 -6.997 -0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.605 -7.584 -1.716 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.192 -7.112 -2.638 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.291 -9.120 -3.797 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.426 -12.071 -0.829 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.738 -11.533 -3.220 1.00 0.00 H new ATOM 375 N LEU A 28 -3.388 -4.839 -0.358 1.00 0.00 N ATOM 376 CA LEU A 28 -3.722 -3.428 -0.516 1.00 0.00 C ATOM 377 C LEU A 28 -3.062 -2.586 0.571 1.00 0.00 C ATOM 378 O LEU A 28 -2.369 -1.611 0.281 1.00 0.00 O ATOM 379 CB LEU A 28 -5.239 -3.235 -0.475 1.00 0.00 C ATOM 380 CG LEU A 28 -5.728 -1.810 -0.215 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.324 -0.890 -1.356 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.237 -1.791 -0.021 1.00 0.00 C ATOM 0 H LEU A 28 -4.126 -5.402 0.066 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.345 -3.098 -1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.654 -3.572 -1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.647 -3.885 0.299 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.259 -1.447 0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.681 0.120 -1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.238 -0.879 -1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.763 -1.250 -2.286 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.567 -0.769 0.163 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.724 -2.174 -0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.502 -2.417 0.831 1.00 0.00 H new ATOM 394 N ALA A 29 -3.279 -2.971 1.825 1.00 0.00 N ATOM 395 CA ALA A 29 -2.702 -2.255 2.955 1.00 0.00 C ATOM 396 C ALA A 29 -1.219 -1.980 2.731 1.00 0.00 C ATOM 397 O ALA A 29 -0.751 -0.857 2.921 1.00 0.00 O ATOM 398 CB ALA A 29 -2.906 -3.045 4.240 1.00 0.00 C ATOM 0 H ALA A 29 -3.851 -3.775 2.083 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.213 -1.296 3.045 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.470 -2.498 5.076 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.973 -3.186 4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.422 -4.017 4.150 1.00 0.00 H new ATOM 404 N ARG A 30 -0.485 -3.011 2.327 1.00 0.00 N ATOM 405 CA ARG A 30 0.946 -2.879 2.079 1.00 0.00 C ATOM 406 C ARG A 30 1.208 -1.990 0.867 1.00 0.00 C ATOM 407 O ARG A 30 2.185 -1.240 0.834 1.00 0.00 O ATOM 408 CB ARG A 30 1.576 -4.256 1.860 1.00 0.00 C ATOM 409 CG ARG A 30 1.159 -4.916 0.555 1.00 0.00 C ATOM 410 CD ARG A 30 1.689 -6.338 0.456 1.00 0.00 C ATOM 411 NE ARG A 30 3.147 -6.374 0.381 1.00 0.00 N ATOM 412 CZ ARG A 30 3.861 -7.490 0.483 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.254 -8.655 0.664 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.184 -7.442 0.405 1.00 0.00 N ATOM 0 H ARG A 30 -0.857 -3.947 2.164 1.00 0.00 H new ATOM 0 HA ARG A 30 1.400 -2.414 2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.661 -4.156 1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.303 -4.907 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.071 -4.926 0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.529 -4.329 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.356 -6.910 1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.268 -6.821 -0.426 1.00 0.00 H new ATOM 0 HE ARG A 30 3.644 -5.494 0.243 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.237 -8.696 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.804 -9.510 0.742 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.655 -6.548 0.267 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.731 -8.299 0.483 1.00 0.00 H new ATOM 428 N HIS A 31 0.330 -2.078 -0.127 1.00 0.00 N ATOM 429 CA HIS A 31 0.466 -1.281 -1.341 1.00 0.00 C ATOM 430 C HIS A 31 0.336 0.207 -1.031 1.00 0.00 C ATOM 431 O HIS A 31 1.195 1.006 -1.405 1.00 0.00 O ATOM 432 CB HIS A 31 -0.588 -1.694 -2.368 1.00 0.00 C ATOM 433 CG HIS A 31 -1.014 -0.577 -3.271 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.302 -0.200 -4.390 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.088 0.245 -3.215 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.919 0.807 -4.983 1.00 0.00 C ATOM 437 NE2 HIS A 31 -2.005 1.096 -4.290 1.00 0.00 N ATOM 0 H HIS A 31 -0.483 -2.693 -0.116 1.00 0.00 H new ATOM 0 HA HIS A 31 1.457 -1.462 -1.756 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.193 -2.510 -2.974 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.462 -2.080 -1.844 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.565 -0.631 -4.710 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.865 0.234 -2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.591 1.308 -5.882 1.00 0.00 H new ATOM 445 N ARG A 32 -0.742 0.572 -0.346 1.00 0.00 N ATOM 446 CA ARG A 32 -0.985 1.965 0.012 1.00 0.00 C ATOM 447 C ARG A 32 0.316 2.661 0.399 1.00 0.00 C ATOM 448 O ARG A 32 0.442 3.879 0.272 1.00 0.00 O ATOM 449 CB ARG A 32 -1.985 2.050 1.167 1.00 0.00 C ATOM 450 CG ARG A 32 -3.364 1.514 0.820 1.00 0.00 C ATOM 451 CD ARG A 32 -4.295 1.552 2.021 1.00 0.00 C ATOM 452 NE ARG A 32 -4.694 2.916 2.361 1.00 0.00 N ATOM 453 CZ ARG A 32 -3.970 3.723 3.129 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.817 3.306 3.633 1.00 0.00 N ATOM 455 NH2 ARG A 32 -4.399 4.950 3.393 1.00 0.00 N ATOM 0 H ARG A 32 -1.462 -0.077 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.403 2.471 -0.859 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.592 1.494 2.018 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.077 3.090 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.791 2.103 0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.277 0.490 0.458 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.183 0.956 1.810 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.800 1.095 2.878 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.576 3.268 1.989 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.483 2.363 3.432 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.263 3.928 4.222 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.285 5.275 3.006 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.843 5.569 3.983 1.00 0.00 H new ATOM 469 N GLY A 33 1.282 1.880 0.872 1.00 0.00 N ATOM 470 CA GLY A 33 2.560 2.439 1.271 1.00 0.00 C ATOM 471 C GLY A 33 3.222 3.225 0.157 1.00 0.00 C ATOM 472 O GLY A 33 3.731 4.324 0.381 1.00 0.00 O ATOM 0 H GLY A 33 1.202 0.870 0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.415 3.089 2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.223 1.633 1.587 1.00 0.00 H new ATOM 476 N ILE A 34 3.218 2.661 -1.046 1.00 0.00 N ATOM 477 CA ILE A 34 3.823 3.316 -2.199 1.00 0.00 C ATOM 478 C ILE A 34 3.387 4.774 -2.294 1.00 0.00 C ATOM 479 O ILE A 34 4.066 5.597 -2.910 1.00 0.00 O ATOM 480 CB ILE A 34 3.459 2.597 -3.511 1.00 0.00 C ATOM 481 CG1 ILE A 34 1.969 2.769 -3.816 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.821 1.122 -3.425 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.653 2.782 -5.295 1.00 0.00 C ATOM 0 H ILE A 34 2.802 1.752 -1.248 1.00 0.00 H new ATOM 0 HA ILE A 34 4.903 3.270 -2.057 1.00 0.00 H new ATOM 0 HB ILE A 34 4.031 3.044 -4.324 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.413 1.960 -3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.620 3.700 -3.370 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.558 0.628 -4.360 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.892 1.020 -3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.273 0.660 -2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.580 2.907 -5.437 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.181 3.608 -5.773 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.971 1.841 -5.743 1.00 0.00 H new ATOM 495 N HIS A 35 2.252 5.088 -1.678 1.00 0.00 N ATOM 496 CA HIS A 35 1.726 6.449 -1.691 1.00 0.00 C ATOM 497 C HIS A 35 2.375 7.292 -0.597 1.00 0.00 C ATOM 498 O HIS A 35 2.911 8.369 -0.863 1.00 0.00 O ATOM 499 CB HIS A 35 0.209 6.434 -1.507 1.00 0.00 C ATOM 500 CG HIS A 35 -0.530 5.848 -2.671 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.444 6.357 -3.950 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.371 4.790 -2.744 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.201 5.638 -4.759 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.774 4.680 -4.052 1.00 0.00 N ATOM 0 H HIS A 35 1.679 4.419 -1.164 1.00 0.00 H new ATOM 0 HA HIS A 35 1.962 6.894 -2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.034 5.866 -0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.139 7.454 -1.342 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.117 7.163 -4.228 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.669 4.151 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.330 5.805 -5.818 1.00 0.00 H new ATOM 512 N THR A 36 2.322 6.796 0.635 1.00 0.00 N ATOM 513 CA THR A 36 2.902 7.504 1.769 1.00 0.00 C ATOM 514 C THR A 36 4.039 6.703 2.395 1.00 0.00 C ATOM 515 O THR A 36 3.920 5.497 2.601 1.00 0.00 O ATOM 516 CB THR A 36 1.843 7.800 2.848 1.00 0.00 C ATOM 517 OG1 THR A 36 2.482 8.068 4.101 1.00 0.00 O ATOM 518 CG2 THR A 36 0.886 6.629 3.002 1.00 0.00 C ATOM 0 H THR A 36 1.883 5.906 0.873 1.00 0.00 H new ATOM 0 HA THR A 36 3.293 8.447 1.386 1.00 0.00 H new ATOM 0 HB THR A 36 1.274 8.676 2.536 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.802 8.257 4.781 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.147 6.861 3.769 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.380 6.446 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.444 5.739 3.293 1.00 0.00 H new ATOM 526 N GLY A 37 5.141 7.384 2.695 1.00 0.00 N ATOM 527 CA GLY A 37 6.283 6.719 3.295 1.00 0.00 C ATOM 528 C GLY A 37 7.464 7.650 3.481 1.00 0.00 C ATOM 529 O GLY A 37 7.961 8.232 2.517 1.00 0.00 O ATOM 0 H GLY A 37 5.263 8.384 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.993 6.307 4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.582 5.879 2.667 1.00 0.00 H new ATOM 533 N GLU A 38 7.914 7.792 4.724 1.00 0.00 N ATOM 534 CA GLU A 38 9.043 8.662 5.032 1.00 0.00 C ATOM 535 C GLU A 38 10.101 7.915 5.839 1.00 0.00 C ATOM 536 O GLU A 38 9.793 7.270 6.842 1.00 0.00 O ATOM 537 CB GLU A 38 8.570 9.893 5.807 1.00 0.00 C ATOM 538 CG GLU A 38 7.548 10.730 5.056 1.00 0.00 C ATOM 539 CD GLU A 38 8.186 11.649 4.033 1.00 0.00 C ATOM 540 OE1 GLU A 38 8.997 11.161 3.219 1.00 0.00 O ATOM 541 OE2 GLU A 38 7.873 12.858 4.045 1.00 0.00 O ATOM 0 H GLU A 38 7.514 7.316 5.533 1.00 0.00 H new ATOM 0 HA GLU A 38 9.489 8.983 4.091 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.138 9.571 6.755 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.433 10.515 6.045 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.841 10.069 4.554 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.978 11.326 5.769 1.00 0.00 H new ATOM 548 N LYS A 39 11.349 8.006 5.395 1.00 0.00 N ATOM 549 CA LYS A 39 12.455 7.340 6.074 1.00 0.00 C ATOM 550 C LYS A 39 13.366 8.356 6.755 1.00 0.00 C ATOM 551 O LYS A 39 14.415 8.734 6.233 1.00 0.00 O ATOM 552 CB LYS A 39 13.261 6.502 5.079 1.00 0.00 C ATOM 553 CG LYS A 39 13.912 5.279 5.702 1.00 0.00 C ATOM 554 CD LYS A 39 15.143 5.652 6.511 1.00 0.00 C ATOM 555 CE LYS A 39 16.364 5.824 5.620 1.00 0.00 C ATOM 556 NZ LYS A 39 17.413 6.656 6.273 1.00 0.00 N ATOM 0 H LYS A 39 11.621 8.535 4.567 1.00 0.00 H new ATOM 0 HA LYS A 39 12.038 6.684 6.838 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.604 6.181 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.034 7.127 4.633 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.193 4.771 6.345 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.191 4.575 4.918 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.955 6.577 7.056 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.339 4.879 7.254 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.776 4.845 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.065 6.288 4.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.229 6.750 5.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.027 7.599 6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.716 6.201 7.158 1.00 0.00 H new ATOM 570 N PRO A 40 12.959 8.809 7.950 1.00 0.00 N ATOM 571 CA PRO A 40 13.726 9.786 8.729 1.00 0.00 C ATOM 572 C PRO A 40 15.020 9.199 9.283 1.00 0.00 C ATOM 573 O PRO A 40 15.002 8.193 9.992 1.00 0.00 O ATOM 574 CB PRO A 40 12.775 10.155 9.871 1.00 0.00 C ATOM 575 CG PRO A 40 11.881 8.972 10.016 1.00 0.00 C ATOM 576 CD PRO A 40 11.719 8.403 8.633 1.00 0.00 C ATOM 0 HA PRO A 40 14.036 10.637 8.122 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.322 10.354 10.793 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.206 11.055 9.637 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.315 8.236 10.693 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.917 9.260 10.435 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.609 7.319 8.655 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.836 8.803 8.135 1.00 0.00 H new ATOM 584 N SER A 41 16.140 9.834 8.954 1.00 0.00 N ATOM 585 CA SER A 41 17.444 9.372 9.416 1.00 0.00 C ATOM 586 C SER A 41 17.514 9.378 10.940 1.00 0.00 C ATOM 587 O SER A 41 16.875 10.198 11.599 1.00 0.00 O ATOM 588 CB SER A 41 18.554 10.253 8.839 1.00 0.00 C ATOM 589 OG SER A 41 18.975 9.778 7.572 1.00 0.00 O ATOM 0 H SER A 41 16.171 10.669 8.370 1.00 0.00 H new ATOM 0 HA SER A 41 17.584 8.349 9.068 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.197 11.279 8.746 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.402 10.271 9.524 1.00 0.00 H new ATOM 0 HG SER A 41 19.683 10.359 7.224 1.00 0.00 H new ATOM 595 N GLY A 42 18.296 8.457 11.494 1.00 0.00 N ATOM 596 CA GLY A 42 18.436 8.373 12.937 1.00 0.00 C ATOM 597 C GLY A 42 19.324 7.222 13.367 1.00 0.00 C ATOM 598 O GLY A 42 19.486 6.233 12.650 1.00 0.00 O ATOM 0 H GLY A 42 18.835 7.768 10.970 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.850 9.308 13.314 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.451 8.256 13.388 1.00 0.00 H new ATOM 602 N PRO A 43 19.919 7.343 14.563 1.00 0.00 N ATOM 603 CA PRO A 43 20.806 6.314 15.113 1.00 0.00 C ATOM 604 C PRO A 43 20.052 5.049 15.507 1.00 0.00 C ATOM 605 O PRO A 43 20.657 4.049 15.893 1.00 0.00 O ATOM 606 CB PRO A 43 21.404 6.988 16.351 1.00 0.00 C ATOM 607 CG PRO A 43 20.398 8.013 16.748 1.00 0.00 C ATOM 608 CD PRO A 43 19.770 8.494 15.469 1.00 0.00 C ATOM 0 HA PRO A 43 21.550 5.986 14.387 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.572 6.268 17.152 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.368 7.445 16.126 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.648 7.586 17.414 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.870 8.836 17.285 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.723 8.761 15.611 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.275 9.379 15.081 1.00 0.00 H new ATOM 616 N SER A 44 18.728 5.099 15.407 1.00 0.00 N ATOM 617 CA SER A 44 17.891 3.957 15.756 1.00 0.00 C ATOM 618 C SER A 44 18.248 2.742 14.906 1.00 0.00 C ATOM 619 O SER A 44 18.223 2.802 13.677 1.00 0.00 O ATOM 620 CB SER A 44 16.412 4.306 15.573 1.00 0.00 C ATOM 621 OG SER A 44 16.008 5.312 16.486 1.00 0.00 O ATOM 0 H SER A 44 18.211 5.918 15.087 1.00 0.00 H new ATOM 0 HA SER A 44 18.072 3.712 16.803 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.239 4.647 14.552 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.804 3.413 15.718 1.00 0.00 H new ATOM 0 HG SER A 44 15.060 5.518 16.347 1.00 0.00 H new ATOM 627 N SER A 45 18.579 1.640 15.571 1.00 0.00 N ATOM 628 CA SER A 45 18.945 0.410 14.877 1.00 0.00 C ATOM 629 C SER A 45 17.934 -0.696 15.163 1.00 0.00 C ATOM 630 O SER A 45 17.089 -0.567 16.047 1.00 0.00 O ATOM 631 CB SER A 45 20.345 -0.042 15.300 1.00 0.00 C ATOM 632 OG SER A 45 20.979 -0.772 14.265 1.00 0.00 O ATOM 0 H SER A 45 18.601 1.573 16.589 1.00 0.00 H new ATOM 0 HA SER A 45 18.944 0.612 13.806 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.949 0.828 15.558 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.276 -0.660 16.195 1.00 0.00 H new ATOM 0 HG SER A 45 21.872 -1.048 14.559 1.00 0.00 H new ATOM 638 N GLY A 46 18.027 -1.785 14.405 1.00 0.00 N ATOM 639 CA GLY A 46 17.115 -2.898 14.590 1.00 0.00 C ATOM 640 C GLY A 46 16.923 -3.707 13.323 1.00 0.00 C ATOM 641 O GLY A 46 16.780 -3.119 12.252 1.00 0.00 O ATOM 0 H GLY A 46 18.718 -1.916 13.666 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.495 -3.548 15.378 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.149 -2.520 14.926 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 -2.838 2.991 -4.640 1.00 0.00 ZN