USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 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 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-2.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -53:sc= 0.881 USER MOD Single : A 24 GLN : amide:sc= -0.249 X(o=-0.25,f=-0.056) USER MOD Single : A 25 ASN : amide:sc= -0.689 K(o=-0.69,f=-1.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.97! C(o=-3!,f=-3.2!) 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 29:sc= 0.0877 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 -4.704 -29.911 -10.647 1.00 0.00 N ATOM 2 CA GLY A 1 -5.207 -30.107 -9.300 1.00 0.00 C ATOM 3 C GLY A 1 -4.178 -30.737 -8.382 1.00 0.00 C ATOM 4 O GLY A 1 -4.367 -31.853 -7.899 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.445 -29.478 -11.235 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.874 -29.285 -10.620 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.432 -30.829 -11.053 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.517 -29.147 -8.888 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.094 -30.740 -9.335 1.00 0.00 H new ATOM 8 N SER A 2 -3.084 -30.021 -8.143 1.00 0.00 N ATOM 9 CA SER A 2 -2.018 -30.519 -7.281 1.00 0.00 C ATOM 10 C SER A 2 -2.148 -29.951 -5.871 1.00 0.00 C ATOM 11 O SER A 2 -2.295 -30.695 -4.902 1.00 0.00 O ATOM 12 CB SER A 2 -0.651 -30.157 -7.865 1.00 0.00 C ATOM 13 OG SER A 2 -0.410 -30.857 -9.073 1.00 0.00 O ATOM 0 H SER A 2 -2.912 -29.095 -8.534 1.00 0.00 H new ATOM 0 HA SER A 2 -2.106 -31.604 -7.226 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.603 -29.083 -8.048 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.130 -30.393 -7.143 1.00 0.00 H new ATOM 0 HG SER A 2 0.469 -30.607 -9.426 1.00 0.00 H new ATOM 19 N SER A 3 -2.093 -28.627 -5.766 1.00 0.00 N ATOM 20 CA SER A 3 -2.201 -27.958 -4.475 1.00 0.00 C ATOM 21 C SER A 3 -2.493 -26.471 -4.657 1.00 0.00 C ATOM 22 O SER A 3 -1.980 -25.834 -5.576 1.00 0.00 O ATOM 23 CB SER A 3 -0.912 -28.142 -3.672 1.00 0.00 C ATOM 24 OG SER A 3 -1.172 -28.120 -2.279 1.00 0.00 O ATOM 0 H SER A 3 -1.974 -27.997 -6.559 1.00 0.00 H new ATOM 0 HA SER A 3 -3.029 -28.409 -3.928 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.443 -29.088 -3.943 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.206 -27.352 -3.926 1.00 0.00 H new ATOM 0 HG SER A 3 -0.333 -28.241 -1.788 1.00 0.00 H new ATOM 30 N GLY A 4 -3.321 -25.924 -3.772 1.00 0.00 N ATOM 31 CA GLY A 4 -3.667 -24.517 -3.851 1.00 0.00 C ATOM 32 C GLY A 4 -4.157 -23.965 -2.527 1.00 0.00 C ATOM 33 O GLY A 4 -4.557 -24.721 -1.641 1.00 0.00 O ATOM 0 H GLY A 4 -3.758 -26.430 -3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.795 -23.950 -4.177 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.440 -24.378 -4.607 1.00 0.00 H new ATOM 37 N SER A 5 -4.124 -22.644 -2.389 1.00 0.00 N ATOM 38 CA SER A 5 -4.564 -21.991 -1.162 1.00 0.00 C ATOM 39 C SER A 5 -5.482 -20.813 -1.471 1.00 0.00 C ATOM 40 O SER A 5 -5.398 -20.211 -2.541 1.00 0.00 O ATOM 41 CB SER A 5 -3.356 -21.513 -0.353 1.00 0.00 C ATOM 42 OG SER A 5 -2.791 -20.345 -0.923 1.00 0.00 O ATOM 0 H SER A 5 -3.797 -22.004 -3.113 1.00 0.00 H new ATOM 0 HA SER A 5 -5.123 -22.718 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.659 -21.310 0.674 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.605 -22.302 -0.314 1.00 0.00 H new ATOM 0 HG SER A 5 -2.022 -20.059 -0.387 1.00 0.00 H new ATOM 48 N SER A 6 -6.358 -20.489 -0.525 1.00 0.00 N ATOM 49 CA SER A 6 -7.295 -19.386 -0.697 1.00 0.00 C ATOM 50 C SER A 6 -7.072 -18.313 0.365 1.00 0.00 C ATOM 51 O SER A 6 -6.380 -18.540 1.357 1.00 0.00 O ATOM 52 CB SER A 6 -8.736 -19.896 -0.627 1.00 0.00 C ATOM 53 OG SER A 6 -9.138 -20.106 0.716 1.00 0.00 O ATOM 0 H SER A 6 -6.438 -20.975 0.368 1.00 0.00 H new ATOM 0 HA SER A 6 -7.121 -18.944 -1.678 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.403 -19.176 -1.101 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.823 -20.828 -1.186 1.00 0.00 H new ATOM 0 HG SER A 6 -10.063 -20.430 0.734 1.00 0.00 H new ATOM 59 N GLY A 7 -7.664 -17.142 0.149 1.00 0.00 N ATOM 60 CA GLY A 7 -7.519 -16.051 1.095 1.00 0.00 C ATOM 61 C GLY A 7 -8.789 -15.790 1.879 1.00 0.00 C ATOM 62 O GLY A 7 -9.832 -15.480 1.302 1.00 0.00 O ATOM 0 H GLY A 7 -8.242 -16.930 -0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.709 -16.280 1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.234 -15.145 0.559 1.00 0.00 H new ATOM 66 N THR A 8 -8.705 -15.918 3.199 1.00 0.00 N ATOM 67 CA THR A 8 -9.857 -15.696 4.064 1.00 0.00 C ATOM 68 C THR A 8 -10.351 -14.258 3.963 1.00 0.00 C ATOM 69 O THR A 8 -11.534 -14.013 3.729 1.00 0.00 O ATOM 70 CB THR A 8 -9.525 -16.011 5.535 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.953 -17.320 5.638 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.772 -15.927 6.401 1.00 0.00 C ATOM 0 H THR A 8 -7.850 -16.175 3.693 1.00 0.00 H new ATOM 0 HA THR A 8 -10.642 -16.372 3.724 1.00 0.00 H new ATOM 0 HB THR A 8 -8.806 -15.272 5.889 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.743 -17.512 6.576 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.513 -16.153 7.435 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.188 -14.921 6.343 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.510 -16.646 6.046 1.00 0.00 H new ATOM 80 N GLY A 9 -9.437 -13.309 4.141 1.00 0.00 N ATOM 81 CA GLY A 9 -9.801 -11.906 4.066 1.00 0.00 C ATOM 82 C GLY A 9 -9.669 -11.347 2.663 1.00 0.00 C ATOM 83 O GLY A 9 -9.733 -12.090 1.684 1.00 0.00 O ATOM 0 H GLY A 9 -8.452 -13.487 4.336 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.828 -11.782 4.408 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.168 -11.333 4.743 1.00 0.00 H new ATOM 87 N GLU A 10 -9.486 -10.034 2.565 1.00 0.00 N ATOM 88 CA GLU A 10 -9.348 -9.377 1.270 1.00 0.00 C ATOM 89 C GLU A 10 -8.355 -8.221 1.350 1.00 0.00 C ATOM 90 O GLU A 10 -8.364 -7.445 2.305 1.00 0.00 O ATOM 91 CB GLU A 10 -10.706 -8.865 0.786 1.00 0.00 C ATOM 92 CG GLU A 10 -10.809 -8.749 -0.726 1.00 0.00 C ATOM 93 CD GLU A 10 -12.036 -7.976 -1.169 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.128 -8.229 -0.620 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.903 -7.116 -2.066 1.00 0.00 O ATOM 0 H GLU A 10 -9.430 -9.405 3.366 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.969 -10.110 0.558 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.487 -9.536 1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.896 -7.888 1.231 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.916 -8.257 -1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.836 -9.747 -1.162 1.00 0.00 H new ATOM 102 N LYS A 11 -7.499 -8.114 0.339 1.00 0.00 N ATOM 103 CA LYS A 11 -6.500 -7.053 0.292 1.00 0.00 C ATOM 104 C LYS A 11 -6.588 -6.280 -1.020 1.00 0.00 C ATOM 105 O LYS A 11 -5.694 -6.340 -1.864 1.00 0.00 O ATOM 106 CB LYS A 11 -5.096 -7.640 0.457 1.00 0.00 C ATOM 107 CG LYS A 11 -4.804 -8.793 -0.487 1.00 0.00 C ATOM 108 CD LYS A 11 -3.698 -9.686 0.049 1.00 0.00 C ATOM 109 CE LYS A 11 -4.247 -10.754 0.983 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.191 -11.305 1.877 1.00 0.00 N ATOM 0 H LYS A 11 -7.477 -8.749 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.699 -6.364 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.361 -6.852 0.293 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.973 -7.983 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.709 -9.382 -0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.516 -8.402 -1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.177 -10.161 -0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.964 -9.079 0.580 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.050 -10.331 1.587 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.683 -11.562 0.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.605 -12.029 2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.437 -11.732 1.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.793 -10.539 2.457 1.00 0.00 H new ATOM 124 N PRO A 12 -7.689 -5.536 -1.196 1.00 0.00 N ATOM 125 CA PRO A 12 -7.919 -4.735 -2.402 1.00 0.00 C ATOM 126 C PRO A 12 -6.977 -3.539 -2.492 1.00 0.00 C ATOM 127 O PRO A 12 -6.825 -2.935 -3.554 1.00 0.00 O ATOM 128 CB PRO A 12 -9.367 -4.265 -2.246 1.00 0.00 C ATOM 129 CG PRO A 12 -9.614 -4.280 -0.777 1.00 0.00 C ATOM 130 CD PRO A 12 -8.796 -5.418 -0.231 1.00 0.00 C ATOM 0 HA PRO A 12 -7.739 -5.308 -3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.506 -3.267 -2.661 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.057 -4.927 -2.770 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.319 -3.334 -0.322 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.673 -4.422 -0.561 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.432 -5.205 0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.377 -6.338 -0.171 1.00 0.00 H new ATOM 138 N TYR A 13 -6.347 -3.203 -1.372 1.00 0.00 N ATOM 139 CA TYR A 13 -5.422 -2.077 -1.324 1.00 0.00 C ATOM 140 C TYR A 13 -4.089 -2.494 -0.711 1.00 0.00 C ATOM 141 O TYR A 13 -3.967 -2.632 0.507 1.00 0.00 O ATOM 142 CB TYR A 13 -6.028 -0.925 -0.520 1.00 0.00 C ATOM 143 CG TYR A 13 -7.381 -0.480 -1.027 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.489 0.412 -2.087 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.552 -0.950 -0.445 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.723 0.822 -2.553 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.790 -0.546 -0.905 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.870 0.340 -1.959 1.00 0.00 C ATOM 149 OH TYR A 13 -11.102 0.746 -2.419 1.00 0.00 O ATOM 0 H TYR A 13 -6.460 -3.694 -0.485 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.243 -1.743 -2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.122 -1.230 0.522 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.344 -0.077 -0.543 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.592 0.791 -2.555 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.493 -1.643 0.381 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.789 1.516 -3.378 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.690 -0.922 -0.442 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.807 0.313 -1.893 1.00 0.00 H new ATOM 159 N LYS A 14 -3.089 -2.693 -1.563 1.00 0.00 N ATOM 160 CA LYS A 14 -1.763 -3.092 -1.108 1.00 0.00 C ATOM 161 C LYS A 14 -0.683 -2.235 -1.761 1.00 0.00 C ATOM 162 O LYS A 14 -0.667 -2.060 -2.979 1.00 0.00 O ATOM 163 CB LYS A 14 -1.516 -4.570 -1.423 1.00 0.00 C ATOM 164 CG LYS A 14 -0.049 -4.963 -1.387 1.00 0.00 C ATOM 165 CD LYS A 14 0.122 -6.466 -1.245 1.00 0.00 C ATOM 166 CE LYS A 14 1.585 -6.872 -1.340 1.00 0.00 C ATOM 167 NZ LYS A 14 1.756 -8.349 -1.271 1.00 0.00 N ATOM 0 H LYS A 14 -3.172 -2.584 -2.574 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.717 -2.944 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.065 -5.182 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.920 -4.795 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.442 -4.625 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.443 -4.460 -0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.285 -6.791 -0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.449 -6.973 -2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.005 -6.501 -2.275 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.145 -6.403 -0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.767 -8.585 -1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.378 -8.700 -0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.243 -8.795 -2.058 1.00 0.00 H new ATOM 181 N CYS A 15 0.219 -1.704 -0.942 1.00 0.00 N ATOM 182 CA CYS A 15 1.304 -0.866 -1.439 1.00 0.00 C ATOM 183 C CYS A 15 2.278 -1.682 -2.285 1.00 0.00 C ATOM 184 O CYS A 15 2.307 -2.909 -2.206 1.00 0.00 O ATOM 185 CB CYS A 15 2.048 -0.213 -0.273 1.00 0.00 C ATOM 186 SG CYS A 15 3.547 0.698 -0.763 1.00 0.00 S ATOM 0 H CYS A 15 0.220 -1.839 0.069 1.00 0.00 H new ATOM 0 HA CYS A 15 0.870 -0.087 -2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.371 0.471 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.324 -0.985 0.446 1.00 0.00 H new ATOM 191 N ASN A 16 3.074 -0.990 -3.094 1.00 0.00 N ATOM 192 CA ASN A 16 4.049 -1.649 -3.954 1.00 0.00 C ATOM 193 C ASN A 16 5.472 -1.369 -3.479 1.00 0.00 C ATOM 194 O ASN A 16 6.353 -2.220 -3.594 1.00 0.00 O ATOM 195 CB ASN A 16 3.882 -1.182 -5.402 1.00 0.00 C ATOM 196 CG ASN A 16 2.705 -1.844 -6.091 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.718 -2.206 -5.449 1.00 0.00 O ATOM 198 ND2 ASN A 16 2.804 -2.007 -7.405 1.00 0.00 N ATOM 0 H ASN A 16 3.063 0.027 -3.172 1.00 0.00 H new ATOM 0 HA ASN A 16 3.873 -2.723 -3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.748 -0.100 -5.419 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.794 -1.399 -5.958 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.044 -2.447 -7.923 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.640 -1.692 -7.896 1.00 0.00 H new ATOM 205 N GLU A 17 5.686 -0.171 -2.944 1.00 0.00 N ATOM 206 CA GLU A 17 7.001 0.220 -2.452 1.00 0.00 C ATOM 207 C GLU A 17 7.518 -0.782 -1.424 1.00 0.00 C ATOM 208 O GLU A 17 8.571 -1.393 -1.610 1.00 0.00 O ATOM 209 CB GLU A 17 6.943 1.619 -1.833 1.00 0.00 C ATOM 210 CG GLU A 17 6.894 2.737 -2.860 1.00 0.00 C ATOM 211 CD GLU A 17 8.168 2.837 -3.676 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.188 3.304 -3.128 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.144 2.447 -4.862 1.00 0.00 O ATOM 0 H GLU A 17 4.966 0.544 -2.841 1.00 0.00 H new ATOM 0 HA GLU A 17 7.688 0.233 -3.298 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.064 1.687 -1.192 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.815 1.761 -1.195 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.050 2.573 -3.530 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.718 3.685 -2.351 1.00 0.00 H new ATOM 220 N CYS A 18 6.770 -0.946 -0.338 1.00 0.00 N ATOM 221 CA CYS A 18 7.151 -1.872 0.721 1.00 0.00 C ATOM 222 C CYS A 18 6.375 -3.181 0.604 1.00 0.00 C ATOM 223 O CYS A 18 6.951 -4.265 0.679 1.00 0.00 O ATOM 224 CB CYS A 18 6.903 -1.241 2.093 1.00 0.00 C ATOM 225 SG CYS A 18 5.159 -0.825 2.417 1.00 0.00 S ATOM 0 H CYS A 18 5.896 -0.449 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 18 8.214 -2.089 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.251 -1.928 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.503 -0.335 2.178 1.00 0.00 H new ATOM 230 N GLY A 19 5.063 -3.070 0.420 1.00 0.00 N ATOM 231 CA GLY A 19 4.229 -4.251 0.295 1.00 0.00 C ATOM 232 C GLY A 19 3.228 -4.377 1.426 1.00 0.00 C ATOM 233 O GLY A 19 2.852 -5.483 1.814 1.00 0.00 O ATOM 0 H GLY A 19 4.563 -2.183 0.355 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.696 -4.217 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.862 -5.138 0.274 1.00 0.00 H new ATOM 237 N LYS A 20 2.795 -3.239 1.960 1.00 0.00 N ATOM 238 CA LYS A 20 1.831 -3.225 3.054 1.00 0.00 C ATOM 239 C LYS A 20 0.409 -3.394 2.529 1.00 0.00 C ATOM 240 O LYS A 20 0.163 -3.284 1.328 1.00 0.00 O ATOM 241 CB LYS A 20 1.943 -1.918 3.842 1.00 0.00 C ATOM 242 CG LYS A 20 1.565 -2.056 5.307 1.00 0.00 C ATOM 243 CD LYS A 20 2.238 -0.994 6.160 1.00 0.00 C ATOM 244 CE LYS A 20 1.469 -0.743 7.448 1.00 0.00 C ATOM 245 NZ LYS A 20 2.242 0.101 8.400 1.00 0.00 N ATOM 0 H LYS A 20 3.097 -2.314 1.652 1.00 0.00 H new ATOM 0 HA LYS A 20 2.057 -4.062 3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.966 -1.548 3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.301 -1.168 3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.483 -1.977 5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.849 -3.045 5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.255 -1.307 6.397 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.314 -0.066 5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.522 -0.255 7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.230 -1.696 7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.684 0.249 9.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.134 -0.376 8.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.449 1.020 7.960 1.00 0.00 H new ATOM 259 N VAL A 21 -0.524 -3.660 3.437 1.00 0.00 N ATOM 260 CA VAL A 21 -1.923 -3.842 3.066 1.00 0.00 C ATOM 261 C VAL A 21 -2.841 -3.028 3.971 1.00 0.00 C ATOM 262 O VAL A 21 -2.595 -2.900 5.170 1.00 0.00 O ATOM 263 CB VAL A 21 -2.334 -5.324 3.135 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.815 -5.483 2.828 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.491 -6.156 2.180 1.00 0.00 C ATOM 0 H VAL A 21 -0.337 -3.754 4.435 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.026 -3.492 2.039 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.157 -5.685 4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.087 -6.537 2.882 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.400 -4.920 3.556 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.022 -5.106 1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.795 -7.201 2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.634 -5.796 1.161 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.439 -6.068 2.452 1.00 0.00 H new ATOM 275 N PHE A 22 -3.902 -2.480 3.388 1.00 0.00 N ATOM 276 CA PHE A 22 -4.859 -1.678 4.141 1.00 0.00 C ATOM 277 C PHE A 22 -6.291 -2.015 3.736 1.00 0.00 C ATOM 278 O PHE A 22 -6.539 -2.489 2.626 1.00 0.00 O ATOM 279 CB PHE A 22 -4.593 -0.187 3.920 1.00 0.00 C ATOM 280 CG PHE A 22 -3.170 0.214 4.186 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.766 0.582 5.460 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.236 0.222 3.163 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.458 0.951 5.708 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.926 0.590 3.405 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.536 0.956 4.679 1.00 0.00 C ATOM 0 H PHE A 22 -4.121 -2.577 2.396 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.735 -1.910 5.199 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.849 0.071 2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.252 0.391 4.567 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.482 0.580 6.268 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.535 -0.063 2.165 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.156 1.235 6.705 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.207 0.591 2.599 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.487 1.245 4.870 1.00 0.00 H new ATOM 295 N THR A 23 -7.230 -1.770 4.644 1.00 0.00 N ATOM 296 CA THR A 23 -8.637 -2.049 4.383 1.00 0.00 C ATOM 297 C THR A 23 -9.411 -0.765 4.110 1.00 0.00 C ATOM 298 O THR A 23 -10.597 -0.667 4.422 1.00 0.00 O ATOM 299 CB THR A 23 -9.291 -2.788 5.566 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.626 -3.175 5.223 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.316 -1.908 6.807 1.00 0.00 C ATOM 0 H THR A 23 -7.042 -1.379 5.567 1.00 0.00 H new ATOM 0 HA THR A 23 -8.675 -2.687 3.500 1.00 0.00 H new ATOM 0 HB THR A 23 -8.699 -3.677 5.783 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.122 -2.392 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.782 -2.451 7.629 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.296 -1.638 7.082 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.887 -1.003 6.600 1.00 0.00 H new ATOM 309 N GLN A 24 -8.732 0.217 3.526 1.00 0.00 N ATOM 310 CA GLN A 24 -9.357 1.496 3.211 1.00 0.00 C ATOM 311 C GLN A 24 -8.420 2.373 2.388 1.00 0.00 C ATOM 312 O GLN A 24 -7.396 2.841 2.884 1.00 0.00 O ATOM 313 CB GLN A 24 -9.757 2.223 4.496 1.00 0.00 C ATOM 314 CG GLN A 24 -10.240 3.645 4.266 1.00 0.00 C ATOM 315 CD GLN A 24 -11.259 4.090 5.297 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.085 5.115 5.956 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.330 3.318 5.442 1.00 0.00 N ATOM 0 H GLN A 24 -7.749 0.151 3.261 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.251 1.298 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.544 1.657 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.903 2.243 5.173 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.386 4.323 4.289 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.679 3.719 3.271 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.433 2.477 4.874 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.049 3.566 6.121 1.00 0.00 H new ATOM 326 N ASN A 25 -8.776 2.590 1.126 1.00 0.00 N ATOM 327 CA ASN A 25 -7.966 3.411 0.233 1.00 0.00 C ATOM 328 C ASN A 25 -7.311 4.559 0.994 1.00 0.00 C ATOM 329 O ASN A 25 -6.149 4.891 0.757 1.00 0.00 O ATOM 330 CB ASN A 25 -8.825 3.963 -0.906 1.00 0.00 C ATOM 331 CG ASN A 25 -9.541 5.244 -0.522 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.961 6.329 -0.566 1.00 0.00 O ATOM 333 ND2 ASN A 25 -10.807 5.122 -0.141 1.00 0.00 N ATOM 0 H ASN A 25 -9.620 2.209 0.699 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.181 2.782 -0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.195 4.149 -1.776 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.560 3.213 -1.200 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.340 5.948 0.131 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.247 4.202 -0.120 1.00 0.00 H new ATOM 340 N SER A 26 -8.064 5.161 1.909 1.00 0.00 N ATOM 341 CA SER A 26 -7.557 6.274 2.703 1.00 0.00 C ATOM 342 C SER A 26 -6.265 5.889 3.417 1.00 0.00 C ATOM 343 O SER A 26 -5.192 6.407 3.106 1.00 0.00 O ATOM 344 CB SER A 26 -8.606 6.717 3.726 1.00 0.00 C ATOM 345 OG SER A 26 -8.426 8.076 4.085 1.00 0.00 O ATOM 0 H SER A 26 -9.027 4.897 2.119 1.00 0.00 H new ATOM 0 HA SER A 26 -7.345 7.103 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.604 6.576 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.538 6.091 4.615 1.00 0.00 H new ATOM 0 HG SER A 26 -9.109 8.335 4.738 1.00 0.00 H new ATOM 351 N HIS A 27 -6.376 4.976 4.377 1.00 0.00 N ATOM 352 CA HIS A 27 -5.217 4.520 5.136 1.00 0.00 C ATOM 353 C HIS A 27 -4.032 4.258 4.212 1.00 0.00 C ATOM 354 O HIS A 27 -2.876 4.413 4.609 1.00 0.00 O ATOM 355 CB HIS A 27 -5.560 3.251 5.917 1.00 0.00 C ATOM 356 CG HIS A 27 -6.863 3.333 6.651 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.581 2.221 7.038 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.576 4.404 7.072 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.680 2.604 7.662 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.701 3.924 7.697 1.00 0.00 N ATOM 0 H HIS A 27 -7.256 4.538 4.648 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.941 5.306 5.838 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.593 2.408 5.227 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.762 3.047 6.631 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.310 5.442 6.941 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.434 1.949 8.074 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.434 4.494 8.119 1.00 0.00 H new ATOM 368 N LEU A 28 -4.325 3.860 2.979 1.00 0.00 N ATOM 369 CA LEU A 28 -3.283 3.575 1.999 1.00 0.00 C ATOM 370 C LEU A 28 -2.676 4.867 1.460 1.00 0.00 C ATOM 371 O LEU A 28 -1.497 5.147 1.676 1.00 0.00 O ATOM 372 CB LEU A 28 -3.853 2.747 0.846 1.00 0.00 C ATOM 373 CG LEU A 28 -3.048 2.762 -0.454 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.687 2.115 -0.247 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.813 2.056 -1.564 1.00 0.00 C ATOM 0 H LEU A 28 -5.276 3.727 2.634 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.498 3.004 2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.947 1.714 1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.860 3.106 0.631 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.893 3.799 -0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.129 2.135 -1.183 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.136 2.664 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.820 1.082 0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.225 2.077 -2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.000 1.021 -1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.763 2.564 -1.731 1.00 0.00 H new ATOM 387 N ALA A 29 -3.489 5.650 0.759 1.00 0.00 N ATOM 388 CA ALA A 29 -3.033 6.913 0.193 1.00 0.00 C ATOM 389 C ALA A 29 -2.137 7.663 1.174 1.00 0.00 C ATOM 390 O ALA A 29 -1.153 8.288 0.777 1.00 0.00 O ATOM 391 CB ALA A 29 -4.223 7.775 -0.202 1.00 0.00 C ATOM 0 H ALA A 29 -4.467 5.432 0.569 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.446 6.692 -0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.867 8.715 -0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.823 7.249 -0.944 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.832 7.979 0.678 1.00 0.00 H new ATOM 397 N ARG A 30 -2.484 7.596 2.455 1.00 0.00 N ATOM 398 CA ARG A 30 -1.712 8.270 3.492 1.00 0.00 C ATOM 399 C ARG A 30 -0.415 7.519 3.779 1.00 0.00 C ATOM 400 O ARG A 30 0.604 8.124 4.111 1.00 0.00 O ATOM 401 CB ARG A 30 -2.538 8.392 4.774 1.00 0.00 C ATOM 402 CG ARG A 30 -2.887 7.053 5.403 1.00 0.00 C ATOM 403 CD ARG A 30 -3.572 7.232 6.749 1.00 0.00 C ATOM 404 NE ARG A 30 -2.733 7.960 7.697 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.682 9.286 7.766 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.419 10.024 6.947 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.894 9.876 8.656 1.00 0.00 N ATOM 0 H ARG A 30 -3.295 7.082 2.800 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.462 9.268 3.133 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.984 8.990 5.497 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.459 8.931 4.553 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.540 6.494 4.733 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.980 6.462 5.531 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.511 7.768 6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.821 6.254 7.162 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.154 7.421 8.341 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.027 9.574 6.262 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.378 11.042 7.002 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.326 9.312 9.288 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.856 10.894 8.708 1.00 0.00 H new ATOM 421 N HIS A 31 -0.462 6.197 3.648 1.00 0.00 N ATOM 422 CA HIS A 31 0.709 5.363 3.893 1.00 0.00 C ATOM 423 C HIS A 31 1.798 5.638 2.860 1.00 0.00 C ATOM 424 O HIS A 31 2.959 5.852 3.209 1.00 0.00 O ATOM 425 CB HIS A 31 0.324 3.883 3.863 1.00 0.00 C ATOM 426 CG HIS A 31 1.450 2.978 3.470 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.445 2.591 4.343 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.736 2.382 2.289 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.294 1.797 3.716 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.887 1.654 2.468 1.00 0.00 N ATOM 0 H HIS A 31 -1.298 5.681 3.374 1.00 0.00 H new ATOM 0 HA HIS A 31 1.099 5.609 4.881 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.039 3.591 4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.502 3.745 3.165 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.514 2.874 5.321 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.165 2.464 1.376 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.172 1.342 4.150 1.00 0.00 H new ATOM 438 N ARG A 32 1.415 5.629 1.587 1.00 0.00 N ATOM 439 CA ARG A 32 2.359 5.876 0.504 1.00 0.00 C ATOM 440 C ARG A 32 3.257 7.067 0.825 1.00 0.00 C ATOM 441 O ARG A 32 4.358 7.189 0.291 1.00 0.00 O ATOM 442 CB ARG A 32 1.610 6.127 -0.806 1.00 0.00 C ATOM 443 CG ARG A 32 0.952 4.883 -1.380 1.00 0.00 C ATOM 444 CD ARG A 32 -0.215 5.238 -2.288 1.00 0.00 C ATOM 445 NE ARG A 32 0.214 5.475 -3.663 1.00 0.00 N ATOM 446 CZ ARG A 32 0.609 4.511 -4.487 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.630 3.250 -4.075 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.985 4.806 -5.725 1.00 0.00 N ATOM 0 H ARG A 32 0.458 5.453 1.281 1.00 0.00 H new ATOM 0 HA ARG A 32 2.985 4.991 0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.847 6.887 -0.638 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.306 6.531 -1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.688 4.307 -1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.601 4.247 -0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.947 4.430 -2.271 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.714 6.128 -1.905 1.00 0.00 H new ATOM 0 HE ARG A 32 0.210 6.434 -4.010 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.342 3.019 -3.124 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.934 2.511 -4.709 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.971 5.774 -6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.288 4.064 -6.356 1.00 0.00 H new ATOM 462 N GLY A 33 2.778 7.943 1.703 1.00 0.00 N ATOM 463 CA GLY A 33 3.549 9.113 2.080 1.00 0.00 C ATOM 464 C GLY A 33 4.921 8.755 2.615 1.00 0.00 C ATOM 465 O GLY A 33 5.915 9.395 2.272 1.00 0.00 O ATOM 0 H GLY A 33 1.870 7.863 2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.659 9.766 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.003 9.676 2.837 1.00 0.00 H new ATOM 469 N ILE A 34 4.976 7.730 3.460 1.00 0.00 N ATOM 470 CA ILE A 34 6.237 7.289 4.043 1.00 0.00 C ATOM 471 C ILE A 34 7.292 7.063 2.966 1.00 0.00 C ATOM 472 O ILE A 34 8.492 7.069 3.245 1.00 0.00 O ATOM 473 CB ILE A 34 6.059 5.991 4.852 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.889 4.797 3.911 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.865 6.109 5.788 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.857 3.464 4.625 1.00 0.00 C ATOM 0 H ILE A 34 4.163 7.190 3.756 1.00 0.00 H new ATOM 0 HA ILE A 34 6.570 8.082 4.712 1.00 0.00 H new ATOM 0 HB ILE A 34 6.953 5.831 5.454 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.965 4.919 3.345 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.706 4.794 3.190 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.753 5.184 6.353 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.024 6.938 6.478 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.962 6.290 5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.734 2.663 3.896 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.791 3.320 5.168 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.023 3.447 5.326 1.00 0.00 H new ATOM 488 N HIS A 35 6.838 6.864 1.733 1.00 0.00 N ATOM 489 CA HIS A 35 7.743 6.638 0.611 1.00 0.00 C ATOM 490 C HIS A 35 8.050 7.946 -0.111 1.00 0.00 C ATOM 491 O HIS A 35 9.202 8.233 -0.438 1.00 0.00 O ATOM 492 CB HIS A 35 7.137 5.632 -0.367 1.00 0.00 C ATOM 493 CG HIS A 35 6.776 4.323 0.267 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.682 3.548 0.960 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.600 3.655 0.311 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.079 2.459 1.401 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.815 2.500 1.022 1.00 0.00 N ATOM 0 H HIS A 35 5.849 6.855 1.485 1.00 0.00 H new ATOM 0 HA HIS A 35 8.675 6.233 1.005 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.244 6.067 -0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.845 5.452 -1.176 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.664 3.780 1.109 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.667 3.971 -0.131 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.541 1.669 1.974 1.00 0.00 H new ATOM 505 N THR A 36 7.011 8.738 -0.359 1.00 0.00 N ATOM 506 CA THR A 36 7.168 10.014 -1.045 1.00 0.00 C ATOM 507 C THR A 36 6.742 11.174 -0.153 1.00 0.00 C ATOM 508 O THR A 36 5.570 11.302 0.198 1.00 0.00 O ATOM 509 CB THR A 36 6.349 10.056 -2.349 1.00 0.00 C ATOM 510 OG1 THR A 36 6.382 11.375 -2.905 1.00 0.00 O ATOM 511 CG2 THR A 36 4.907 9.643 -2.096 1.00 0.00 C ATOM 0 H THR A 36 6.051 8.517 -0.094 1.00 0.00 H new ATOM 0 HA THR A 36 8.226 10.114 -1.286 1.00 0.00 H new ATOM 0 HB THR A 36 6.793 9.353 -3.054 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.860 11.393 -3.735 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.348 9.680 -3.031 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.883 8.628 -1.700 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.454 10.324 -1.376 1.00 0.00 H new ATOM 519 N GLY A 37 7.702 12.019 0.212 1.00 0.00 N ATOM 520 CA GLY A 37 7.405 13.158 1.060 1.00 0.00 C ATOM 521 C GLY A 37 8.648 13.746 1.697 1.00 0.00 C ATOM 522 O GLY A 37 8.892 14.948 1.603 1.00 0.00 O ATOM 0 H GLY A 37 8.680 11.935 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.905 13.926 0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.709 12.853 1.842 1.00 0.00 H new ATOM 526 N GLU A 38 9.436 12.896 2.349 1.00 0.00 N ATOM 527 CA GLU A 38 10.660 13.340 3.006 1.00 0.00 C ATOM 528 C GLU A 38 11.860 12.526 2.530 1.00 0.00 C ATOM 529 O GLU A 38 12.807 12.296 3.282 1.00 0.00 O ATOM 530 CB GLU A 38 10.520 13.222 4.525 1.00 0.00 C ATOM 531 CG GLU A 38 10.154 11.825 4.996 1.00 0.00 C ATOM 532 CD GLU A 38 10.356 11.640 6.488 1.00 0.00 C ATOM 533 OE1 GLU A 38 11.375 12.132 7.015 1.00 0.00 O ATOM 534 OE2 GLU A 38 9.493 11.004 7.128 1.00 0.00 O ATOM 0 H GLU A 38 9.249 11.897 2.436 1.00 0.00 H new ATOM 0 HA GLU A 38 10.825 14.385 2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.459 13.519 4.992 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.758 13.923 4.867 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.112 11.623 4.746 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.758 11.094 4.458 1.00 0.00 H new ATOM 541 N LYS A 39 11.812 12.091 1.275 1.00 0.00 N ATOM 542 CA LYS A 39 12.893 11.304 0.696 1.00 0.00 C ATOM 543 C LYS A 39 14.245 11.750 1.243 1.00 0.00 C ATOM 544 O LYS A 39 14.482 12.932 1.492 1.00 0.00 O ATOM 545 CB LYS A 39 12.882 11.429 -0.829 1.00 0.00 C ATOM 546 CG LYS A 39 11.599 10.932 -1.471 1.00 0.00 C ATOM 547 CD LYS A 39 11.681 9.453 -1.812 1.00 0.00 C ATOM 548 CE LYS A 39 12.359 9.228 -3.155 1.00 0.00 C ATOM 549 NZ LYS A 39 11.862 7.996 -3.828 1.00 0.00 N ATOM 0 H LYS A 39 11.035 12.271 0.639 1.00 0.00 H new ATOM 0 HA LYS A 39 12.736 10.261 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.033 12.474 -1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.723 10.869 -1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.762 11.104 -0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.399 11.504 -2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.233 8.929 -1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.678 9.027 -1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.184 10.090 -3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.437 9.153 -3.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.348 7.878 -4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.052 7.170 -3.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.838 8.078 -3.990 1.00 0.00 H new ATOM 563 N PRO A 40 15.155 10.783 1.436 1.00 0.00 N ATOM 564 CA PRO A 40 16.499 11.053 1.954 1.00 0.00 C ATOM 565 C PRO A 40 17.367 11.806 0.951 1.00 0.00 C ATOM 566 O PRO A 40 18.039 12.776 1.302 1.00 0.00 O ATOM 567 CB PRO A 40 17.068 9.655 2.210 1.00 0.00 C ATOM 568 CG PRO A 40 16.321 8.766 1.277 1.00 0.00 C ATOM 569 CD PRO A 40 14.942 9.352 1.161 1.00 0.00 C ATOM 0 HA PRO A 40 16.474 11.687 2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.140 9.622 2.015 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.923 9.352 3.247 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.810 8.723 0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.281 7.746 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.520 9.192 0.169 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.253 8.903 1.877 1.00 0.00 H new ATOM 577 N SER A 41 17.347 11.353 -0.299 1.00 0.00 N ATOM 578 CA SER A 41 18.135 11.982 -1.352 1.00 0.00 C ATOM 579 C SER A 41 17.440 11.848 -2.704 1.00 0.00 C ATOM 580 O SER A 41 16.428 11.159 -2.829 1.00 0.00 O ATOM 581 CB SER A 41 19.529 11.356 -1.419 1.00 0.00 C ATOM 582 OG SER A 41 20.437 12.042 -0.573 1.00 0.00 O ATOM 0 H SER A 41 16.794 10.553 -0.607 1.00 0.00 H new ATOM 0 HA SER A 41 18.232 13.042 -1.115 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.475 10.308 -1.126 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.894 11.381 -2.446 1.00 0.00 H new ATOM 0 HG SER A 41 19.950 12.427 0.185 1.00 0.00 H new ATOM 588 N GLY A 42 17.992 12.513 -3.715 1.00 0.00 N ATOM 589 CA GLY A 42 17.413 12.456 -5.044 1.00 0.00 C ATOM 590 C GLY A 42 16.780 13.770 -5.458 1.00 0.00 C ATOM 591 O GLY A 42 15.565 13.952 -5.374 1.00 0.00 O ATOM 0 H GLY A 42 18.830 13.090 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.187 12.187 -5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.661 11.668 -5.076 1.00 0.00 H new ATOM 595 N PRO A 43 17.614 14.716 -5.914 1.00 0.00 N ATOM 596 CA PRO A 43 17.151 16.037 -6.350 1.00 0.00 C ATOM 597 C PRO A 43 16.356 15.972 -7.649 1.00 0.00 C ATOM 598 O PRO A 43 16.909 16.142 -8.736 1.00 0.00 O ATOM 599 CB PRO A 43 18.451 16.818 -6.556 1.00 0.00 C ATOM 600 CG PRO A 43 19.478 15.776 -6.840 1.00 0.00 C ATOM 601 CD PRO A 43 19.074 14.568 -6.041 1.00 0.00 C ATOM 0 HA PRO A 43 16.475 16.492 -5.626 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.363 17.523 -7.383 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.709 17.397 -5.670 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.516 15.545 -7.905 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.472 16.119 -6.553 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.341 13.642 -6.550 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.562 14.549 -5.067 1.00 0.00 H new ATOM 609 N SER A 44 15.055 15.727 -7.530 1.00 0.00 N ATOM 610 CA SER A 44 14.184 15.637 -8.696 1.00 0.00 C ATOM 611 C SER A 44 13.708 17.021 -9.127 1.00 0.00 C ATOM 612 O SER A 44 12.885 17.643 -8.454 1.00 0.00 O ATOM 613 CB SER A 44 12.981 14.743 -8.393 1.00 0.00 C ATOM 614 OG SER A 44 12.252 14.450 -9.573 1.00 0.00 O ATOM 0 H SER A 44 14.581 15.587 -6.638 1.00 0.00 H new ATOM 0 HA SER A 44 14.757 15.198 -9.513 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.320 13.815 -7.932 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.329 15.237 -7.673 1.00 0.00 H new ATOM 0 HG SER A 44 11.489 13.876 -9.352 1.00 0.00 H new ATOM 620 N SER A 45 14.231 17.497 -10.252 1.00 0.00 N ATOM 621 CA SER A 45 13.863 18.809 -10.771 1.00 0.00 C ATOM 622 C SER A 45 14.172 19.902 -9.753 1.00 0.00 C ATOM 623 O SER A 45 13.385 20.828 -9.561 1.00 0.00 O ATOM 624 CB SER A 45 12.377 18.839 -11.134 1.00 0.00 C ATOM 625 OG SER A 45 12.161 18.339 -12.442 1.00 0.00 O ATOM 0 H SER A 45 14.911 16.994 -10.822 1.00 0.00 H new ATOM 0 HA SER A 45 14.453 18.996 -11.669 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.812 18.244 -10.416 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.003 19.861 -11.066 1.00 0.00 H new ATOM 0 HG SER A 45 11.204 18.367 -12.649 1.00 0.00 H new ATOM 631 N GLY A 46 15.326 19.787 -9.102 1.00 0.00 N ATOM 632 CA GLY A 46 15.720 20.772 -8.111 1.00 0.00 C ATOM 633 C GLY A 46 14.862 20.714 -6.863 1.00 0.00 C ATOM 634 O GLY A 46 15.391 20.874 -5.764 1.00 0.00 O ATOM 0 H GLY A 46 15.995 19.030 -9.243 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.763 20.612 -7.839 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.654 21.769 -8.548 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.552 1.053 1.366 1.00 0.00 ZN