USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 289 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 27 HIS HE2 : A 27 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -138:sc= 0.0384 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.442 K(o=-0.44,f=-1) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.166 USER MOD Single : A 24 TYR OH : rot 67:sc= 0.514 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.496 X(o=-0.5,f=-0.32) USER MOD Single : A 35 LYS NZ :NH3+ 148:sc= -0.322 (180deg=-1.21!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.269 6.979 -9.911 1.00 0.00 N ATOM 2 CA GLY A 1 -18.371 7.731 -11.192 1.00 0.00 C ATOM 3 C GLY A 1 -19.075 6.938 -12.275 1.00 0.00 C ATOM 4 O GLY A 1 -19.842 6.020 -11.983 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.475 7.617 -9.116 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.953 6.196 -9.913 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.307 6.598 -9.808 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.909 8.663 -11.021 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.371 7.998 -11.534 1.00 0.00 H new ATOM 10 N SER A 2 -18.814 7.292 -13.529 1.00 0.00 N ATOM 11 CA SER A 2 -19.428 6.606 -14.661 1.00 0.00 C ATOM 12 C SER A 2 -18.475 5.576 -15.256 1.00 0.00 C ATOM 13 O SER A 2 -18.493 5.321 -16.460 1.00 0.00 O ATOM 14 CB SER A 2 -19.840 7.616 -15.734 1.00 0.00 C ATOM 15 OG SER A 2 -20.946 7.145 -16.482 1.00 0.00 O ATOM 0 H SER A 2 -18.182 8.050 -13.787 1.00 0.00 H new ATOM 0 HA SER A 2 -20.316 6.087 -14.300 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.093 8.567 -15.264 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.999 7.804 -16.402 1.00 0.00 H new ATOM 0 HG SER A 2 -21.190 7.810 -17.159 1.00 0.00 H new ATOM 21 N ALA A 3 -17.642 4.986 -14.403 1.00 0.00 N ATOM 22 CA ALA A 3 -16.681 3.984 -14.844 1.00 0.00 C ATOM 23 C ALA A 3 -15.947 3.368 -13.658 1.00 0.00 C ATOM 24 O ALA A 3 -14.755 3.069 -13.739 1.00 0.00 O ATOM 25 CB ALA A 3 -15.689 4.597 -15.820 1.00 0.00 C ATOM 0 H ALA A 3 -17.614 5.186 -13.403 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.229 3.190 -15.351 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -14.977 3.837 -16.141 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -16.224 4.983 -16.688 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -15.154 5.412 -15.332 1.00 0.00 H new ATOM 31 N ALA A 4 -16.665 3.181 -12.555 1.00 0.00 N ATOM 32 CA ALA A 4 -16.083 2.601 -11.353 1.00 0.00 C ATOM 33 C ALA A 4 -14.934 3.458 -10.831 1.00 0.00 C ATOM 34 O ALA A 4 -14.423 4.324 -11.540 1.00 0.00 O ATOM 35 CB ALA A 4 -15.604 1.184 -11.629 1.00 0.00 C ATOM 0 H ALA A 4 -17.652 3.424 -12.470 1.00 0.00 H new ATOM 0 HA ALA A 4 -16.855 2.568 -10.585 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -15.171 0.763 -10.722 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -16.447 0.571 -11.948 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -14.850 1.202 -12.416 1.00 0.00 H new ATOM 41 N GLU A 5 -14.532 3.204 -9.586 1.00 0.00 N ATOM 42 CA GLU A 5 -13.441 3.946 -8.954 1.00 0.00 C ATOM 43 C GLU A 5 -13.433 3.707 -7.446 1.00 0.00 C ATOM 44 O GLU A 5 -13.657 4.625 -6.657 1.00 0.00 O ATOM 45 CB GLU A 5 -13.562 5.448 -9.245 1.00 0.00 C ATOM 46 CG GLU A 5 -12.595 5.941 -10.310 1.00 0.00 C ATOM 47 CD GLU A 5 -11.277 6.412 -9.727 1.00 0.00 C ATOM 48 OE1 GLU A 5 -11.241 6.725 -8.518 1.00 0.00 O ATOM 49 OE2 GLU A 5 -10.282 6.470 -10.479 1.00 0.00 O ATOM 0 H GLU A 5 -14.948 2.486 -8.992 1.00 0.00 H new ATOM 0 HA GLU A 5 -12.502 3.585 -9.374 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.582 5.667 -9.562 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -13.389 6.003 -8.323 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -12.407 5.139 -11.024 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.056 6.759 -10.864 1.00 0.00 H new ATOM 56 N VAL A 6 -13.176 2.463 -7.053 1.00 0.00 N ATOM 57 CA VAL A 6 -13.139 2.099 -5.643 1.00 0.00 C ATOM 58 C VAL A 6 -11.762 1.577 -5.247 1.00 0.00 C ATOM 59 O VAL A 6 -11.537 0.367 -5.198 1.00 0.00 O ATOM 60 CB VAL A 6 -14.197 1.030 -5.310 1.00 0.00 C ATOM 61 CG1 VAL A 6 -14.251 0.777 -3.811 1.00 0.00 C ATOM 62 CG2 VAL A 6 -15.564 1.445 -5.837 1.00 0.00 C ATOM 0 H VAL A 6 -12.990 1.691 -7.693 1.00 0.00 H new ATOM 0 HA VAL A 6 -13.359 3.004 -5.077 1.00 0.00 H new ATOM 0 HB VAL A 6 -13.911 0.100 -5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -15.004 0.019 -3.597 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -13.278 0.429 -3.465 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -14.510 1.702 -3.295 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -16.297 0.677 -5.592 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -15.860 2.389 -5.378 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -15.515 1.567 -6.919 1.00 0.00 H new ATOM 72 N MET A 7 -10.844 2.496 -4.967 1.00 0.00 N ATOM 73 CA MET A 7 -9.488 2.128 -4.576 1.00 0.00 C ATOM 74 C MET A 7 -8.667 3.365 -4.230 1.00 0.00 C ATOM 75 O MET A 7 -8.801 4.410 -4.868 1.00 0.00 O ATOM 76 CB MET A 7 -8.805 1.346 -5.700 1.00 0.00 C ATOM 77 CG MET A 7 -8.719 2.114 -7.009 1.00 0.00 C ATOM 78 SD MET A 7 -7.184 1.796 -7.902 1.00 0.00 S ATOM 79 CE MET A 7 -6.444 3.427 -7.896 1.00 0.00 C ATOM 0 H MET A 7 -11.014 3.501 -5.004 1.00 0.00 H new ATOM 0 HA MET A 7 -9.551 1.497 -3.690 1.00 0.00 H new ATOM 0 HB2 MET A 7 -7.799 1.072 -5.382 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.350 0.417 -5.868 1.00 0.00 H new ATOM 0 HG2 MET A 7 -9.565 1.843 -7.641 1.00 0.00 H new ATOM 0 HG3 MET A 7 -8.802 3.182 -6.805 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.485 3.393 -8.413 1.00 0.00 H new ATOM 0 HE2 MET A 7 -7.106 4.129 -8.404 1.00 0.00 H new ATOM 0 HE3 MET A 7 -6.290 3.753 -6.867 1.00 0.00 H new ATOM 89 N LYS A 8 -7.816 3.241 -3.217 1.00 0.00 N ATOM 90 CA LYS A 8 -6.973 4.350 -2.786 1.00 0.00 C ATOM 91 C LYS A 8 -5.668 3.840 -2.184 1.00 0.00 C ATOM 92 O LYS A 8 -4.587 4.098 -2.712 1.00 0.00 O ATOM 93 CB LYS A 8 -7.713 5.217 -1.765 1.00 0.00 C ATOM 94 CG LYS A 8 -7.141 6.619 -1.625 1.00 0.00 C ATOM 95 CD LYS A 8 -8.020 7.495 -0.746 1.00 0.00 C ATOM 96 CE LYS A 8 -9.337 7.825 -1.430 1.00 0.00 C ATOM 97 NZ LYS A 8 -10.204 8.685 -0.577 1.00 0.00 N ATOM 0 H LYS A 8 -7.692 2.383 -2.679 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.738 4.954 -3.662 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.761 5.289 -2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.684 4.724 -0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.139 6.563 -1.199 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.043 7.073 -2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.216 6.985 0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.492 8.418 -0.506 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.139 8.332 -2.374 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.864 6.901 -1.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.092 8.888 -1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.414 8.191 0.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.712 9.577 -0.370 1.00 0.00 H new ATOM 111 N LYS A 9 -5.778 3.115 -1.075 1.00 0.00 N ATOM 112 CA LYS A 9 -4.603 2.571 -0.399 1.00 0.00 C ATOM 113 C LYS A 9 -5.008 1.565 0.675 1.00 0.00 C ATOM 114 O LYS A 9 -4.789 1.787 1.866 1.00 0.00 O ATOM 115 CB LYS A 9 -3.769 3.695 0.224 1.00 0.00 C ATOM 116 CG LYS A 9 -4.553 4.966 0.512 1.00 0.00 C ATOM 117 CD LYS A 9 -5.756 4.689 1.400 1.00 0.00 C ATOM 118 CE LYS A 9 -6.240 5.954 2.091 1.00 0.00 C ATOM 119 NZ LYS A 9 -7.462 5.708 2.906 1.00 0.00 N ATOM 0 H LYS A 9 -6.666 2.891 -0.626 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.998 2.056 -1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.330 3.334 1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.944 3.934 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.902 5.694 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.886 5.410 -0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.563 4.269 0.800 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.493 3.942 2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.449 6.343 2.731 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.450 6.719 1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.760 6.594 3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.225 5.360 2.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.255 4.997 3.636 1.00 0.00 H new ATOM 133 N TYR A 10 -5.598 0.457 0.243 1.00 0.00 N ATOM 134 CA TYR A 10 -6.031 -0.590 1.160 1.00 0.00 C ATOM 135 C TYR A 10 -6.092 -1.935 0.445 1.00 0.00 C ATOM 136 O TYR A 10 -6.746 -2.068 -0.588 1.00 0.00 O ATOM 137 CB TYR A 10 -7.401 -0.247 1.749 1.00 0.00 C ATOM 138 CG TYR A 10 -7.887 -1.245 2.776 1.00 0.00 C ATOM 139 CD1 TYR A 10 -8.288 -2.521 2.399 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.946 -0.911 4.123 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.733 -3.435 3.335 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.390 -1.820 5.065 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.782 -3.080 4.666 1.00 0.00 C ATOM 144 OH TYR A 10 -9.225 -3.987 5.600 1.00 0.00 O ATOM 0 H TYR A 10 -5.788 0.260 -0.740 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.306 -0.658 1.971 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.352 0.740 2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.130 -0.187 0.941 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.251 -2.803 1.357 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.640 0.075 4.440 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.041 -4.423 3.025 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.430 -1.544 6.109 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.197 -3.580 6.491 1.00 0.00 H new ATOM 154 N CYS A 11 -5.406 -2.932 0.996 1.00 0.00 N ATOM 155 CA CYS A 11 -5.391 -4.260 0.393 1.00 0.00 C ATOM 156 C CYS A 11 -6.598 -5.081 0.837 1.00 0.00 C ATOM 157 O CYS A 11 -6.844 -5.253 2.031 1.00 0.00 O ATOM 158 CB CYS A 11 -4.099 -5.001 0.737 1.00 0.00 C ATOM 159 SG CYS A 11 -3.792 -6.456 -0.316 1.00 0.00 S ATOM 0 H CYS A 11 -4.858 -2.847 1.852 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.442 -4.129 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.259 -4.312 0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.138 -5.318 1.779 1.00 0.00 H new ATOM 164 N SER A 12 -7.342 -5.590 -0.140 1.00 0.00 N ATOM 165 CA SER A 12 -8.526 -6.403 0.126 1.00 0.00 C ATOM 166 C SER A 12 -8.162 -7.874 0.314 1.00 0.00 C ATOM 167 O SER A 12 -9.015 -8.752 0.177 1.00 0.00 O ATOM 168 CB SER A 12 -9.533 -6.258 -1.016 1.00 0.00 C ATOM 169 OG SER A 12 -9.122 -6.994 -2.156 1.00 0.00 O ATOM 0 H SER A 12 -7.144 -5.453 -1.131 1.00 0.00 H new ATOM 0 HA SER A 12 -8.975 -6.044 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.512 -6.607 -0.688 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.641 -5.206 -1.278 1.00 0.00 H new ATOM 0 HG SER A 12 -9.783 -6.886 -2.871 1.00 0.00 H new ATOM 175 N THR A 13 -6.897 -8.141 0.619 1.00 0.00 N ATOM 176 CA THR A 13 -6.433 -9.506 0.816 1.00 0.00 C ATOM 177 C THR A 13 -5.565 -9.612 2.065 1.00 0.00 C ATOM 178 O THR A 13 -5.597 -10.622 2.769 1.00 0.00 O ATOM 179 CB THR A 13 -5.643 -9.976 -0.406 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.425 -9.864 -1.582 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.175 -11.412 -0.301 1.00 0.00 C ATOM 0 H THR A 13 -6.176 -7.429 0.735 1.00 0.00 H new ATOM 0 HA THR A 13 -7.306 -10.145 0.947 1.00 0.00 H new ATOM 0 HB THR A 13 -4.768 -9.328 -0.450 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.902 -10.168 -2.353 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.621 -11.681 -1.201 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.528 -11.521 0.569 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.038 -12.069 -0.196 1.00 0.00 H new ATOM 189 N CYS A 14 -4.796 -8.565 2.340 1.00 0.00 N ATOM 190 CA CYS A 14 -3.925 -8.550 3.513 1.00 0.00 C ATOM 191 C CYS A 14 -4.541 -7.737 4.649 1.00 0.00 C ATOM 192 O CYS A 14 -3.958 -7.627 5.728 1.00 0.00 O ATOM 193 CB CYS A 14 -2.554 -7.978 3.153 1.00 0.00 C ATOM 194 SG CYS A 14 -1.716 -8.851 1.792 1.00 0.00 S ATOM 0 H CYS A 14 -4.756 -7.719 1.771 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.807 -9.580 3.851 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.670 -6.929 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.916 -8.008 4.037 1.00 0.00 H new ATOM 199 N ASP A 15 -5.720 -7.166 4.406 1.00 0.00 N ATOM 200 CA ASP A 15 -6.403 -6.364 5.411 1.00 0.00 C ATOM 201 C ASP A 15 -5.490 -5.258 5.930 1.00 0.00 C ATOM 202 O ASP A 15 -5.472 -4.959 7.124 1.00 0.00 O ATOM 203 CB ASP A 15 -6.867 -7.251 6.563 1.00 0.00 C ATOM 204 CG ASP A 15 -7.876 -8.293 6.122 1.00 0.00 C ATOM 205 OD1 ASP A 15 -7.465 -9.281 5.478 1.00 0.00 O ATOM 206 OD2 ASP A 15 -9.076 -8.120 6.418 1.00 0.00 O ATOM 0 H ASP A 15 -6.219 -7.246 3.520 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.274 -5.900 4.949 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.004 -7.749 7.004 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.308 -6.629 7.342 1.00 0.00 H new ATOM 211 N ILE A 16 -4.732 -4.659 5.019 1.00 0.00 N ATOM 212 CA ILE A 16 -3.811 -3.587 5.373 1.00 0.00 C ATOM 213 C ILE A 16 -4.212 -2.277 4.704 1.00 0.00 C ATOM 214 O ILE A 16 -4.972 -2.271 3.736 1.00 0.00 O ATOM 215 CB ILE A 16 -2.363 -3.928 4.967 1.00 0.00 C ATOM 216 CG1 ILE A 16 -2.057 -5.398 5.261 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.380 -3.023 5.694 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.133 -5.749 6.730 1.00 0.00 C ATOM 0 H ILE A 16 -4.738 -4.899 4.028 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.861 -3.475 6.456 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.256 -3.762 3.895 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.758 -6.024 4.709 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.059 -5.634 4.890 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.363 -3.277 5.396 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.584 -1.983 5.438 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.488 -3.159 6.770 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.905 -6.806 6.864 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.412 -5.149 7.285 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.137 -5.545 7.101 1.00 0.00 H new ATOM 230 N SER A 17 -3.694 -1.172 5.226 1.00 0.00 N ATOM 231 CA SER A 17 -3.996 0.143 4.678 1.00 0.00 C ATOM 232 C SER A 17 -2.715 0.945 4.470 1.00 0.00 C ATOM 233 O SER A 17 -1.685 0.654 5.079 1.00 0.00 O ATOM 234 CB SER A 17 -4.943 0.904 5.607 1.00 0.00 C ATOM 235 OG SER A 17 -4.817 0.453 6.944 1.00 0.00 O ATOM 0 H SER A 17 -3.063 -1.161 6.028 1.00 0.00 H new ATOM 0 HA SER A 17 -4.483 0.006 3.713 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.726 1.971 5.558 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.971 0.772 5.271 1.00 0.00 H new ATOM 0 HG SER A 17 -5.431 0.956 7.518 1.00 0.00 H new ATOM 241 N PHE A 18 -2.782 1.950 3.606 1.00 0.00 N ATOM 242 CA PHE A 18 -1.631 2.785 3.316 1.00 0.00 C ATOM 243 C PHE A 18 -2.014 4.261 3.327 1.00 0.00 C ATOM 244 O PHE A 18 -3.038 4.654 2.772 1.00 0.00 O ATOM 245 CB PHE A 18 -1.036 2.401 1.962 1.00 0.00 C ATOM 246 CG PHE A 18 -0.442 1.022 1.941 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.855 0.802 2.378 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.185 -0.056 1.489 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.400 -0.468 2.362 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.645 -1.329 1.471 1.00 0.00 C ATOM 251 CZ PHE A 18 0.648 -1.535 1.907 1.00 0.00 C ATOM 0 H PHE A 18 -3.626 2.205 3.094 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.883 2.624 4.092 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.813 2.465 1.201 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.266 3.124 1.694 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.446 1.632 2.735 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.197 0.099 1.147 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.412 -0.627 2.704 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.235 -2.161 1.116 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.072 -2.528 1.893 1.00 0.00 H new ATOM 261 N ASN A 19 -1.187 5.070 3.969 1.00 0.00 N ATOM 262 CA ASN A 19 -1.429 6.500 4.063 1.00 0.00 C ATOM 263 C ASN A 19 -1.162 7.201 2.731 1.00 0.00 C ATOM 264 O ASN A 19 -1.473 8.380 2.569 1.00 0.00 O ATOM 265 CB ASN A 19 -0.544 7.097 5.155 1.00 0.00 C ATOM 266 CG ASN A 19 0.931 7.038 4.805 1.00 0.00 C ATOM 267 OD1 ASN A 19 1.561 5.985 4.892 1.00 0.00 O ATOM 268 ND2 ASN A 19 1.490 8.176 4.408 1.00 0.00 N ATOM 0 H ASN A 19 -0.336 4.757 4.436 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.478 6.653 4.315 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.832 8.134 5.325 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.714 6.562 6.089 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.479 8.199 4.161 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.930 9.026 4.350 1.00 0.00 H new ATOM 275 N TYR A 20 -0.584 6.471 1.782 1.00 0.00 N ATOM 276 CA TYR A 20 -0.275 7.029 0.471 1.00 0.00 C ATOM 277 C TYR A 20 -0.527 6.008 -0.632 1.00 0.00 C ATOM 278 O TYR A 20 -0.116 4.853 -0.530 1.00 0.00 O ATOM 279 CB TYR A 20 1.181 7.497 0.424 1.00 0.00 C ATOM 280 CG TYR A 20 1.363 8.949 0.807 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.520 9.932 0.301 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.378 9.337 1.672 1.00 0.00 C ATOM 283 CE1 TYR A 20 0.685 11.259 0.648 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.548 10.662 2.025 1.00 0.00 C ATOM 285 CZ TYR A 20 1.699 11.619 1.510 1.00 0.00 C ATOM 286 OH TYR A 20 1.865 12.940 1.858 1.00 0.00 O ATOM 0 H TYR A 20 -0.321 5.492 1.897 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.932 7.883 0.305 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.775 6.876 1.094 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.571 7.344 -0.582 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.276 9.654 -0.374 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.046 8.590 2.076 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.023 12.011 0.246 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.341 10.947 2.700 1.00 0.00 H new ATOM 0 HH TYR A 20 2.623 13.023 2.473 1.00 0.00 H new ATOM 296 N VAL A 21 -1.205 6.444 -1.690 1.00 0.00 N ATOM 297 CA VAL A 21 -1.508 5.569 -2.817 1.00 0.00 C ATOM 298 C VAL A 21 -0.236 4.942 -3.377 1.00 0.00 C ATOM 299 O VAL A 21 -0.257 3.827 -3.897 1.00 0.00 O ATOM 300 CB VAL A 21 -2.231 6.333 -3.943 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.713 5.370 -5.017 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.390 7.141 -3.381 1.00 0.00 C ATOM 0 H VAL A 21 -1.554 7.397 -1.790 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.165 4.784 -2.444 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.524 7.026 -4.400 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.221 5.927 -5.804 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.860 4.841 -5.441 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.404 4.651 -4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.889 7.674 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.100 6.471 -2.897 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.014 7.859 -2.652 1.00 0.00 H new ATOM 312 N LYS A 22 0.873 5.667 -3.260 1.00 0.00 N ATOM 313 CA LYS A 22 2.157 5.182 -3.746 1.00 0.00 C ATOM 314 C LYS A 22 2.598 3.958 -2.958 1.00 0.00 C ATOM 315 O LYS A 22 3.221 3.047 -3.505 1.00 0.00 O ATOM 316 CB LYS A 22 3.216 6.281 -3.646 1.00 0.00 C ATOM 317 CG LYS A 22 2.995 7.430 -4.616 1.00 0.00 C ATOM 318 CD LYS A 22 2.327 8.614 -3.936 1.00 0.00 C ATOM 319 CE LYS A 22 1.317 9.287 -4.852 1.00 0.00 C ATOM 320 NZ LYS A 22 0.424 10.217 -4.106 1.00 0.00 N ATOM 0 H LYS A 22 0.906 6.592 -2.832 1.00 0.00 H new ATOM 0 HA LYS A 22 2.042 4.900 -4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.226 6.672 -2.629 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.198 5.845 -3.830 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.951 7.742 -5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.378 7.091 -5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.828 8.278 -3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.085 9.337 -3.635 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.844 9.837 -5.632 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.715 8.527 -5.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.250 10.655 -4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.098 9.688 -3.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.996 10.958 -3.652 1.00 0.00 H new ATOM 334 N THR A 23 2.265 3.935 -1.672 1.00 0.00 N ATOM 335 CA THR A 23 2.624 2.810 -0.821 1.00 0.00 C ATOM 336 C THR A 23 1.781 1.594 -1.176 1.00 0.00 C ATOM 337 O THR A 23 2.281 0.471 -1.224 1.00 0.00 O ATOM 338 CB THR A 23 2.443 3.170 0.653 1.00 0.00 C ATOM 339 OG1 THR A 23 2.452 4.576 0.831 1.00 0.00 O ATOM 340 CG2 THR A 23 3.515 2.588 1.548 1.00 0.00 C ATOM 0 H THR A 23 1.750 4.678 -1.200 1.00 0.00 H new ATOM 0 HA THR A 23 3.674 2.571 -0.989 1.00 0.00 H new ATOM 0 HB THR A 23 1.482 2.741 0.938 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.333 4.786 1.781 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.326 2.882 2.580 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.501 1.501 1.472 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.491 2.961 1.237 1.00 0.00 H new ATOM 348 N TYR A 24 0.502 1.831 -1.444 1.00 0.00 N ATOM 349 CA TYR A 24 -0.406 0.757 -1.817 1.00 0.00 C ATOM 350 C TYR A 24 0.064 0.105 -3.109 1.00 0.00 C ATOM 351 O TYR A 24 -0.120 -1.093 -3.319 1.00 0.00 O ATOM 352 CB TYR A 24 -1.823 1.294 -1.989 1.00 0.00 C ATOM 353 CG TYR A 24 -2.844 0.222 -2.297 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.888 -0.955 -1.560 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.765 0.388 -3.324 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.819 -1.937 -1.839 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.700 -0.589 -3.608 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.723 -1.749 -2.863 1.00 0.00 C ATOM 359 OH TYR A 24 -5.652 -2.724 -3.143 1.00 0.00 O ATOM 0 H TYR A 24 0.073 2.756 -1.410 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.410 0.011 -1.022 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.118 1.814 -1.078 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.828 2.031 -2.792 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.183 -1.105 -0.756 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.750 1.295 -3.910 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.839 -2.847 -1.258 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.409 -0.445 -4.410 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.282 -2.800 -2.396 1.00 0.00 H new ATOM 369 N LEU A 25 0.689 0.908 -3.962 1.00 0.00 N ATOM 370 CA LEU A 25 1.210 0.414 -5.227 1.00 0.00 C ATOM 371 C LEU A 25 2.478 -0.385 -4.976 1.00 0.00 C ATOM 372 O LEU A 25 2.678 -1.458 -5.545 1.00 0.00 O ATOM 373 CB LEU A 25 1.498 1.577 -6.180 1.00 0.00 C ATOM 374 CG LEU A 25 0.309 2.029 -7.028 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.545 3.428 -7.576 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.060 1.045 -8.161 1.00 0.00 C ATOM 0 H LEU A 25 0.846 1.903 -3.799 1.00 0.00 H new ATOM 0 HA LEU A 25 0.463 -0.231 -5.691 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.852 2.426 -5.596 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.311 1.288 -6.846 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.577 2.055 -6.394 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.312 3.733 -8.177 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.674 4.126 -6.749 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.442 3.430 -8.196 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.790 1.382 -8.755 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.945 0.988 -8.794 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.154 0.060 -7.747 1.00 0.00 H new ATOM 388 N ALA A 26 3.327 0.147 -4.103 1.00 0.00 N ATOM 389 CA ALA A 26 4.573 -0.511 -3.753 1.00 0.00 C ATOM 390 C ALA A 26 4.307 -1.865 -3.105 1.00 0.00 C ATOM 391 O ALA A 26 5.110 -2.789 -3.228 1.00 0.00 O ATOM 392 CB ALA A 26 5.393 0.371 -2.823 1.00 0.00 C ATOM 0 H ALA A 26 3.171 1.035 -3.626 1.00 0.00 H new ATOM 0 HA ALA A 26 5.141 -0.677 -4.668 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.324 -0.135 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.617 1.315 -3.320 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.826 0.566 -1.913 1.00 0.00 H new ATOM 398 N HIS A 27 3.172 -1.980 -2.415 1.00 0.00 N ATOM 399 CA HIS A 27 2.810 -3.228 -1.753 1.00 0.00 C ATOM 400 C HIS A 27 2.379 -4.278 -2.775 1.00 0.00 C ATOM 401 O HIS A 27 2.695 -5.460 -2.635 1.00 0.00 O ATOM 402 CB HIS A 27 1.687 -2.989 -0.736 1.00 0.00 C ATOM 403 CG HIS A 27 1.059 -4.252 -0.229 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.613 -5.049 0.748 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.090 -4.868 -0.606 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.804 -6.102 0.927 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.244 -6.038 0.129 1.00 0.00 N ATOM 0 H HIS A 27 2.493 -1.228 -2.302 1.00 0.00 H new ATOM 0 HA HIS A 27 3.688 -3.600 -1.226 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.086 -2.427 0.108 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.917 -2.369 -1.196 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.484 -4.870 1.247 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.776 -4.507 -1.358 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.986 -6.899 1.633 1.00 0.00 H new ATOM 415 N LYS A 28 1.654 -3.843 -3.799 1.00 0.00 N ATOM 416 CA LYS A 28 1.182 -4.751 -4.838 1.00 0.00 C ATOM 417 C LYS A 28 2.327 -5.178 -5.750 1.00 0.00 C ATOM 418 O LYS A 28 2.359 -6.310 -6.233 1.00 0.00 O ATOM 419 CB LYS A 28 0.079 -4.085 -5.664 1.00 0.00 C ATOM 420 CG LYS A 28 -0.860 -5.074 -6.335 1.00 0.00 C ATOM 421 CD LYS A 28 -0.446 -5.347 -7.771 1.00 0.00 C ATOM 422 CE LYS A 28 -1.028 -4.317 -8.725 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.437 -4.926 -10.020 1.00 0.00 N ATOM 0 H LYS A 28 1.381 -2.869 -3.932 1.00 0.00 H new ATOM 0 HA LYS A 28 0.778 -5.639 -4.352 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.501 -3.428 -5.017 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.538 -3.457 -6.428 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.868 -6.008 -5.774 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.877 -4.682 -6.316 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.641 -5.339 -7.845 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.778 -6.343 -8.063 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.891 -3.839 -8.261 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.291 -3.535 -8.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.829 -4.190 -10.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.609 -5.360 -10.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.159 -5.654 -9.848 1.00 0.00 H new ATOM 437 N GLN A 29 3.262 -4.264 -5.983 1.00 0.00 N ATOM 438 CA GLN A 29 4.409 -4.545 -6.840 1.00 0.00 C ATOM 439 C GLN A 29 5.536 -5.224 -6.064 1.00 0.00 C ATOM 440 O GLN A 29 6.422 -5.841 -6.657 1.00 0.00 O ATOM 441 CB GLN A 29 4.923 -3.251 -7.476 1.00 0.00 C ATOM 442 CG GLN A 29 5.444 -3.434 -8.891 1.00 0.00 C ATOM 443 CD GLN A 29 6.690 -2.613 -9.164 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.643 -3.096 -9.776 1.00 0.00 O ATOM 445 NE2 GLN A 29 6.686 -1.365 -8.711 1.00 0.00 N ATOM 0 H GLN A 29 3.249 -3.322 -5.591 1.00 0.00 H new ATOM 0 HA GLN A 29 4.078 -5.228 -7.622 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.118 -2.516 -7.486 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.720 -2.842 -6.855 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.664 -4.488 -9.060 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.665 -3.153 -9.600 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.873 -1.007 -8.209 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.495 -0.764 -8.865 1.00 0.00 H new ATOM 454 N PHE A 30 5.503 -5.107 -4.739 1.00 0.00 N ATOM 455 CA PHE A 30 6.532 -5.709 -3.897 1.00 0.00 C ATOM 456 C PHE A 30 6.008 -6.949 -3.177 1.00 0.00 C ATOM 457 O PHE A 30 6.627 -8.012 -3.224 1.00 0.00 O ATOM 458 CB PHE A 30 7.043 -4.692 -2.874 1.00 0.00 C ATOM 459 CG PHE A 30 8.246 -5.162 -2.108 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.117 -6.100 -1.097 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.507 -4.668 -2.401 1.00 0.00 C ATOM 462 CE1 PHE A 30 9.222 -6.535 -0.390 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.616 -5.098 -1.699 1.00 0.00 C ATOM 464 CZ PHE A 30 10.473 -6.034 -0.692 1.00 0.00 C ATOM 0 H PHE A 30 4.778 -4.603 -4.228 1.00 0.00 H new ATOM 0 HA PHE A 30 7.354 -6.014 -4.545 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.291 -3.764 -3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.242 -4.462 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.141 -6.496 -0.858 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.624 -3.938 -3.188 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.107 -7.265 0.397 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.593 -4.704 -1.936 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.338 -6.373 -0.142 1.00 0.00 H new ATOM 474 N TYR A 31 4.869 -6.806 -2.507 1.00 0.00 N ATOM 475 CA TYR A 31 4.271 -7.915 -1.774 1.00 0.00 C ATOM 476 C TYR A 31 3.619 -8.915 -2.724 1.00 0.00 C ATOM 477 O TYR A 31 3.860 -10.119 -2.634 1.00 0.00 O ATOM 478 CB TYR A 31 3.236 -7.395 -0.775 1.00 0.00 C ATOM 479 CG TYR A 31 3.145 -8.220 0.490 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.108 -8.110 1.485 1.00 0.00 C ATOM 481 CD2 TYR A 31 2.097 -9.110 0.687 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.029 -8.863 2.641 1.00 0.00 C ATOM 483 CE2 TYR A 31 2.009 -9.866 1.841 1.00 0.00 C ATOM 484 CZ TYR A 31 2.978 -9.738 2.814 1.00 0.00 C ATOM 485 OH TYR A 31 2.896 -10.489 3.964 1.00 0.00 O ATOM 0 H TYR A 31 4.342 -5.934 -2.457 1.00 0.00 H new ATOM 0 HA TYR A 31 5.067 -8.426 -1.232 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.483 -6.367 -0.511 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.258 -7.374 -1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.932 -7.425 1.353 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.338 -9.213 -0.074 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.787 -8.766 3.405 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.187 -10.552 1.980 1.00 0.00 H new ATOM 0 HH TYR A 31 2.096 -11.054 3.930 1.00 0.00 H new ATOM 495 N HIS A 32 2.791 -8.410 -3.632 1.00 0.00 N ATOM 496 CA HIS A 32 2.105 -9.262 -4.597 1.00 0.00 C ATOM 497 C HIS A 32 2.865 -9.316 -5.917 1.00 0.00 C ATOM 498 O HIS A 32 2.268 -9.254 -6.992 1.00 0.00 O ATOM 499 CB HIS A 32 0.681 -8.756 -4.832 1.00 0.00 C ATOM 500 CG HIS A 32 -0.168 -8.755 -3.599 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.086 -9.736 -3.296 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.230 -7.858 -2.582 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.667 -9.411 -2.132 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.181 -8.280 -1.659 1.00 0.00 N ATOM 0 H HIS A 32 2.579 -7.416 -3.720 1.00 0.00 H new ATOM 0 HA HIS A 32 2.062 -10.271 -4.186 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.726 -7.743 -5.232 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.204 -9.377 -5.590 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -1.288 -10.563 -3.858 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.364 -6.960 -2.502 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.432 -9.998 -1.646 1.00 0.00 H new ATOM 512 N LYS A 33 4.185 -9.433 -5.830 1.00 0.00 N ATOM 513 CA LYS A 33 5.028 -9.496 -7.019 1.00 0.00 C ATOM 514 C LYS A 33 6.468 -9.836 -6.645 1.00 0.00 C ATOM 515 O LYS A 33 7.414 -9.228 -7.148 1.00 0.00 O ATOM 516 CB LYS A 33 4.979 -8.167 -7.776 1.00 0.00 C ATOM 517 CG LYS A 33 3.923 -8.128 -8.869 1.00 0.00 C ATOM 518 CD LYS A 33 4.387 -7.315 -10.068 1.00 0.00 C ATOM 519 CE LYS A 33 3.597 -6.022 -10.207 1.00 0.00 C ATOM 520 NZ LYS A 33 2.559 -6.116 -11.269 1.00 0.00 N ATOM 0 H LYS A 33 4.695 -9.486 -4.948 1.00 0.00 H new ATOM 0 HA LYS A 33 4.646 -10.285 -7.667 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.786 -7.362 -7.067 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.956 -7.975 -8.219 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.689 -9.144 -9.186 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.003 -7.699 -8.472 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.447 -7.085 -9.964 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.277 -7.909 -10.976 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.122 -5.783 -9.256 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.279 -5.203 -10.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.044 -5.215 -11.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.014 -6.319 -12.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.893 -6.880 -11.037 1.00 0.00 H new ATOM 534 N ASN A 34 6.627 -10.813 -5.758 1.00 0.00 N ATOM 535 CA ASN A 34 7.949 -11.236 -5.314 1.00 0.00 C ATOM 536 C ASN A 34 7.863 -12.529 -4.508 1.00 0.00 C ATOM 537 O ASN A 34 8.425 -12.632 -3.417 1.00 0.00 O ATOM 538 CB ASN A 34 8.605 -10.136 -4.476 1.00 0.00 C ATOM 539 CG ASN A 34 10.059 -10.434 -4.167 1.00 0.00 C ATOM 540 OD1 ASN A 34 10.906 -10.445 -5.060 1.00 0.00 O ATOM 541 ND2 ASN A 34 10.357 -10.679 -2.896 1.00 0.00 N ATOM 0 H ASN A 34 5.855 -11.327 -5.332 1.00 0.00 H new ATOM 0 HA ASN A 34 8.561 -11.421 -6.197 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.537 -9.188 -5.009 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.055 -10.017 -3.542 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.319 -10.886 -2.629 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.624 -10.660 -2.187 1.00 0.00 H new ATOM 548 N LYS A 35 7.155 -13.513 -5.052 1.00 0.00 N ATOM 549 CA LYS A 35 6.994 -14.800 -4.384 1.00 0.00 C ATOM 550 C LYS A 35 6.261 -14.636 -3.054 1.00 0.00 C ATOM 551 O LYS A 35 6.884 -14.609 -1.992 1.00 0.00 O ATOM 552 CB LYS A 35 8.357 -15.454 -4.151 1.00 0.00 C ATOM 553 CG LYS A 35 8.271 -16.827 -3.506 1.00 0.00 C ATOM 554 CD LYS A 35 9.475 -17.103 -2.621 1.00 0.00 C ATOM 555 CE LYS A 35 9.166 -16.828 -1.158 1.00 0.00 C ATOM 556 NZ LYS A 35 7.986 -17.604 -0.684 1.00 0.00 N ATOM 0 H LYS A 35 6.683 -13.444 -5.954 1.00 0.00 H new ATOM 0 HA LYS A 35 6.397 -15.443 -5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.876 -15.542 -5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 35 8.960 -14.802 -3.519 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.359 -16.895 -2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.205 -17.591 -4.281 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.785 -18.141 -2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.312 -16.482 -2.940 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.035 -17.080 -0.550 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.979 -15.763 -1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.106 -17.839 0.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.124 -17.034 -0.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.902 -18.481 -1.237 1.00 0.00 H new ATOM 570 N PRO A 36 4.922 -14.524 -3.096 1.00 0.00 N ATOM 571 CA PRO A 36 4.105 -14.361 -1.888 1.00 0.00 C ATOM 572 C PRO A 36 4.067 -15.629 -1.042 1.00 0.00 C ATOM 573 O PRO A 36 3.940 -15.509 0.195 1.00 0.00 O ATOM 574 CB PRO A 36 2.715 -14.044 -2.440 1.00 0.00 C ATOM 575 CG PRO A 36 2.695 -14.657 -3.797 1.00 0.00 C ATOM 576 CD PRO A 36 4.101 -14.546 -4.322 1.00 0.00 C ATOM 577 OXT PRO A 36 4.163 -16.730 -1.623 1.00 1.00 O ATOM 0 HA PRO A 36 4.501 -13.590 -1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.933 -14.462 -1.806 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.545 -12.968 -2.489 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.377 -15.699 -3.750 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.993 -14.138 -4.449 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.358 -15.389 -4.963 1.00 0.00 H new ATOM 0 HD3 PRO A 36 4.239 -13.641 -4.914 1.00 0.00 H new TER 585 PRO A 36 HETATM 586 ZN ZN A 37 -1.720 -7.380 0.032 1.00 1.00 ZN