USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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+ -130:sc= 0.0464 (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 -2:sc= 0.955 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.711 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.418 K(o=-0.42,f=-3.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0532 X(o=-0.053,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.684! X(o=-0.68!,f=-0.94) USER MOD Single : A 30 GLN : amide:sc= -0.596 K(o=-0.6,f=-1.2) USER MOD Single : A 32 LYS NZ :NH3+ -173:sc=-0.00125 (180deg=-0.0676) USER MOD Single : A 36 THR OG1 : rot -81:sc= 0.446 USER MOD Single : A 40 SER OG : rot 180:sc= 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 -57:sc= 0.0292 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.872 20.240 -17.735 1.00 0.00 N ATOM 2 CA GLY A 1 -20.193 19.093 -16.905 1.00 0.00 C ATOM 3 C GLY A 1 -19.157 18.850 -15.826 1.00 0.00 C ATOM 4 O GLY A 1 -18.440 19.767 -15.426 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.702 20.863 -17.802 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.079 20.764 -17.312 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.605 19.916 -18.686 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.167 19.246 -16.441 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.274 18.206 -17.533 1.00 0.00 H new ATOM 8 N SER A 2 -19.078 17.610 -15.352 1.00 0.00 N ATOM 9 CA SER A 2 -18.126 17.250 -14.309 1.00 0.00 C ATOM 10 C SER A 2 -16.723 17.734 -14.663 1.00 0.00 C ATOM 11 O SER A 2 -16.007 17.090 -15.430 1.00 0.00 O ATOM 12 CB SER A 2 -18.116 15.735 -14.098 1.00 0.00 C ATOM 13 OG SER A 2 -19.153 15.335 -13.219 1.00 0.00 O ATOM 0 H SER A 2 -19.662 16.838 -15.674 1.00 0.00 H new ATOM 0 HA SER A 2 -18.437 17.736 -13.385 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.233 15.230 -15.057 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.152 15.428 -13.692 1.00 0.00 H new ATOM 0 HG SER A 2 -19.126 14.362 -13.102 1.00 0.00 H new ATOM 19 N SER A 3 -16.337 18.874 -14.099 1.00 0.00 N ATOM 20 CA SER A 3 -15.022 19.448 -14.357 1.00 0.00 C ATOM 21 C SER A 3 -13.918 18.535 -13.833 1.00 0.00 C ATOM 22 O SER A 3 -14.098 17.830 -12.841 1.00 0.00 O ATOM 23 CB SER A 3 -14.908 20.829 -13.707 1.00 0.00 C ATOM 24 OG SER A 3 -15.501 21.826 -14.520 1.00 0.00 O ATOM 0 H SER A 3 -16.917 19.418 -13.460 1.00 0.00 H new ATOM 0 HA SER A 3 -14.904 19.551 -15.436 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.393 20.816 -12.731 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.858 21.070 -13.539 1.00 0.00 H new ATOM 0 HG SER A 3 -15.416 22.698 -14.082 1.00 0.00 H new ATOM 30 N GLY A 4 -12.773 18.552 -14.510 1.00 0.00 N ATOM 31 CA GLY A 4 -11.656 17.722 -14.099 1.00 0.00 C ATOM 32 C GLY A 4 -11.129 18.096 -12.728 1.00 0.00 C ATOM 33 O GLY A 4 -10.756 19.245 -12.491 1.00 0.00 O ATOM 0 H GLY A 4 -12.600 19.126 -15.335 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.967 16.677 -14.093 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.853 17.811 -14.830 1.00 0.00 H new ATOM 37 N SER A 5 -11.098 17.124 -11.822 1.00 0.00 N ATOM 38 CA SER A 5 -10.618 17.358 -10.466 1.00 0.00 C ATOM 39 C SER A 5 -9.163 16.922 -10.322 1.00 0.00 C ATOM 40 O SER A 5 -8.838 15.745 -10.478 1.00 0.00 O ATOM 41 CB SER A 5 -11.489 16.608 -9.456 1.00 0.00 C ATOM 42 OG SER A 5 -11.144 15.234 -9.407 1.00 0.00 O ATOM 0 H SER A 5 -11.400 16.167 -12.003 1.00 0.00 H new ATOM 0 HA SER A 5 -10.681 18.427 -10.265 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.370 17.052 -8.468 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.539 16.713 -9.728 1.00 0.00 H new ATOM 0 HG SER A 5 -10.442 15.049 -10.066 1.00 0.00 H new ATOM 48 N SER A 6 -8.291 17.879 -10.022 1.00 0.00 N ATOM 49 CA SER A 6 -6.870 17.596 -9.861 1.00 0.00 C ATOM 50 C SER A 6 -6.658 16.347 -9.011 1.00 0.00 C ATOM 51 O SER A 6 -6.084 15.360 -9.470 1.00 0.00 O ATOM 52 CB SER A 6 -6.160 18.790 -9.219 1.00 0.00 C ATOM 53 OG SER A 6 -4.795 18.500 -8.975 1.00 0.00 O ATOM 0 H SER A 6 -8.544 18.858 -9.885 1.00 0.00 H new ATOM 0 HA SER A 6 -6.446 17.418 -10.849 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.239 19.659 -9.873 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.653 19.050 -8.282 1.00 0.00 H new ATOM 0 HG SER A 6 -4.363 19.279 -8.566 1.00 0.00 H new ATOM 59 N GLY A 7 -7.126 16.398 -7.767 1.00 0.00 N ATOM 60 CA GLY A 7 -6.978 15.266 -6.872 1.00 0.00 C ATOM 61 C GLY A 7 -6.930 15.681 -5.415 1.00 0.00 C ATOM 62 O GLY A 7 -5.867 16.013 -4.892 1.00 0.00 O ATOM 0 H GLY A 7 -7.605 17.203 -7.364 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.809 14.576 -7.023 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.065 14.725 -7.123 1.00 0.00 H new ATOM 66 N SER A 8 -8.086 15.665 -4.758 1.00 0.00 N ATOM 67 CA SER A 8 -8.172 16.048 -3.354 1.00 0.00 C ATOM 68 C SER A 8 -7.772 14.887 -2.448 1.00 0.00 C ATOM 69 O SER A 8 -8.050 13.727 -2.747 1.00 0.00 O ATOM 70 CB SER A 8 -9.591 16.508 -3.015 1.00 0.00 C ATOM 71 OG SER A 8 -9.933 17.680 -3.734 1.00 0.00 O ATOM 0 H SER A 8 -8.975 15.391 -5.176 1.00 0.00 H new ATOM 0 HA SER A 8 -7.480 16.873 -3.185 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.300 15.714 -3.250 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.669 16.699 -1.945 1.00 0.00 H new ATOM 0 HG SER A 8 -10.845 17.952 -3.501 1.00 0.00 H new ATOM 77 N GLY A 9 -7.115 15.210 -1.338 1.00 0.00 N ATOM 78 CA GLY A 9 -6.686 14.185 -0.405 1.00 0.00 C ATOM 79 C GLY A 9 -5.180 14.145 -0.239 1.00 0.00 C ATOM 80 O GLY A 9 -4.516 13.233 -0.733 1.00 0.00 O ATOM 0 H GLY A 9 -6.872 16.163 -1.069 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.151 14.363 0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.036 13.213 -0.752 1.00 0.00 H new ATOM 84 N LYS A 10 -4.637 15.138 0.457 1.00 0.00 N ATOM 85 CA LYS A 10 -3.199 15.215 0.687 1.00 0.00 C ATOM 86 C LYS A 10 -2.714 14.019 1.500 1.00 0.00 C ATOM 87 O LYS A 10 -2.776 14.024 2.730 1.00 0.00 O ATOM 88 CB LYS A 10 -2.847 16.515 1.414 1.00 0.00 C ATOM 89 CG LYS A 10 -2.636 17.695 0.481 1.00 0.00 C ATOM 90 CD LYS A 10 -1.283 17.627 -0.207 1.00 0.00 C ATOM 91 CE LYS A 10 -1.184 18.637 -1.341 1.00 0.00 C ATOM 92 NZ LYS A 10 0.085 18.487 -2.107 1.00 0.00 N ATOM 0 H LYS A 10 -5.171 15.901 0.872 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.700 15.201 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.645 16.756 2.117 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.942 16.360 2.001 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.426 17.712 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.712 18.624 1.045 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.494 17.816 0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.122 16.622 -0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.032 18.512 -2.014 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.246 19.647 -0.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.115 19.192 -2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.894 18.632 -1.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.133 17.532 -2.516 1.00 0.00 H new ATOM 106 N LYS A 11 -2.228 12.996 0.806 1.00 0.00 N ATOM 107 CA LYS A 11 -1.729 11.793 1.462 1.00 0.00 C ATOM 108 C LYS A 11 -0.935 10.930 0.486 1.00 0.00 C ATOM 109 O LYS A 11 -1.260 10.830 -0.697 1.00 0.00 O ATOM 110 CB LYS A 11 -2.891 10.986 2.045 1.00 0.00 C ATOM 111 CG LYS A 11 -3.844 10.445 0.993 1.00 0.00 C ATOM 112 CD LYS A 11 -5.132 9.936 1.617 1.00 0.00 C ATOM 113 CE LYS A 11 -6.142 11.058 1.805 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.127 10.744 2.876 1.00 0.00 N ATOM 0 H LYS A 11 -2.169 12.976 -0.212 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.066 12.099 2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.490 10.153 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.448 11.616 2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.073 11.229 0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.361 9.637 0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.562 9.160 0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.914 9.476 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.618 11.981 2.053 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.669 11.233 0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.798 11.533 2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.646 9.877 2.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.627 10.602 3.777 1.00 0.00 H new ATOM 128 N PRO A 12 0.130 10.290 0.991 1.00 0.00 N ATOM 129 CA PRO A 12 0.990 9.423 0.181 1.00 0.00 C ATOM 130 C PRO A 12 0.288 8.134 -0.232 1.00 0.00 C ATOM 131 O PRO A 12 -0.366 8.078 -1.274 1.00 0.00 O ATOM 132 CB PRO A 12 2.164 9.117 1.114 1.00 0.00 C ATOM 133 CG PRO A 12 1.609 9.275 2.487 1.00 0.00 C ATOM 134 CD PRO A 12 0.576 10.364 2.393 1.00 0.00 C ATOM 0 HA PRO A 12 1.284 9.899 -0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.544 8.108 0.954 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.995 9.801 0.942 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.164 8.344 2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.393 9.541 3.197 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.248 10.197 3.086 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.999 11.341 2.629 1.00 0.00 H new ATOM 142 N TYR A 13 0.428 7.100 0.590 1.00 0.00 N ATOM 143 CA TYR A 13 -0.191 5.810 0.308 1.00 0.00 C ATOM 144 C TYR A 13 -1.342 5.536 1.271 1.00 0.00 C ATOM 145 O TYR A 13 -1.560 6.285 2.224 1.00 0.00 O ATOM 146 CB TYR A 13 0.846 4.691 0.405 1.00 0.00 C ATOM 147 CG TYR A 13 1.956 4.803 -0.616 1.00 0.00 C ATOM 148 CD1 TYR A 13 1.826 4.238 -1.878 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.135 5.475 -0.318 1.00 0.00 C ATOM 150 CE1 TYR A 13 2.837 4.338 -2.814 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.151 5.581 -1.248 1.00 0.00 C ATOM 152 CZ TYR A 13 3.998 5.011 -2.494 1.00 0.00 C ATOM 153 OH TYR A 13 5.008 5.113 -3.423 1.00 0.00 O ATOM 0 H TYR A 13 0.965 7.130 1.457 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.589 5.841 -0.706 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.281 4.696 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.345 3.731 0.281 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.918 3.711 -2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.259 5.922 0.657 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.719 3.892 -3.791 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.061 6.108 -1.000 1.00 0.00 H new ATOM 0 HH TYR A 13 5.503 5.946 -3.278 1.00 0.00 H new ATOM 163 N GLU A 14 -2.076 4.458 1.015 1.00 0.00 N ATOM 164 CA GLU A 14 -3.206 4.085 1.859 1.00 0.00 C ATOM 165 C GLU A 14 -3.443 2.578 1.815 1.00 0.00 C ATOM 166 O GLU A 14 -3.807 2.025 0.776 1.00 0.00 O ATOM 167 CB GLU A 14 -4.469 4.825 1.414 1.00 0.00 C ATOM 168 CG GLU A 14 -4.666 6.163 2.106 1.00 0.00 C ATOM 169 CD GLU A 14 -5.169 6.015 3.529 1.00 0.00 C ATOM 170 OE1 GLU A 14 -4.549 5.252 4.300 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.181 6.661 3.872 1.00 0.00 O ATOM 0 H GLU A 14 -1.909 3.828 0.231 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.970 4.368 2.885 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.425 4.986 0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.337 4.194 1.607 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.721 6.707 2.113 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.375 6.763 1.535 1.00 0.00 H new ATOM 178 N CYS A 15 -3.234 1.919 2.950 1.00 0.00 N ATOM 179 CA CYS A 15 -3.424 0.477 3.043 1.00 0.00 C ATOM 180 C CYS A 15 -4.874 0.099 2.756 1.00 0.00 C ATOM 181 O CYS A 15 -5.749 0.962 2.678 1.00 0.00 O ATOM 182 CB CYS A 15 -3.021 -0.023 4.432 1.00 0.00 C ATOM 183 SG CYS A 15 -2.532 -1.777 4.477 1.00 0.00 S ATOM 0 H CYS A 15 -2.933 2.361 3.818 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.789 0.003 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.193 0.584 4.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.855 0.128 5.117 1.00 0.00 H new ATOM 188 N LYS A 16 -5.123 -1.197 2.599 1.00 0.00 N ATOM 189 CA LYS A 16 -6.466 -1.691 2.322 1.00 0.00 C ATOM 190 C LYS A 16 -7.032 -2.434 3.528 1.00 0.00 C ATOM 191 O LYS A 16 -8.230 -2.706 3.593 1.00 0.00 O ATOM 192 CB LYS A 16 -6.450 -2.614 1.102 1.00 0.00 C ATOM 193 CG LYS A 16 -6.011 -1.924 -0.178 1.00 0.00 C ATOM 194 CD LYS A 16 -6.258 -2.798 -1.396 1.00 0.00 C ATOM 195 CE LYS A 16 -7.717 -2.759 -1.824 1.00 0.00 C ATOM 196 NZ LYS A 16 -8.113 -3.992 -2.560 1.00 0.00 N ATOM 0 H LYS A 16 -4.411 -1.925 2.659 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.106 -0.834 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.782 -3.452 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.448 -3.028 0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.550 -0.983 -0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.951 -1.678 -0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.627 -2.463 -2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.971 -3.825 -1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.350 -2.642 -0.945 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.886 -1.888 -2.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.114 -3.926 -2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.526 -4.091 -3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.976 -4.821 -1.947 1.00 0.00 H new ATOM 210 N GLU A 17 -6.162 -2.757 4.480 1.00 0.00 N ATOM 211 CA GLU A 17 -6.577 -3.468 5.683 1.00 0.00 C ATOM 212 C GLU A 17 -6.753 -2.503 6.852 1.00 0.00 C ATOM 213 O GLU A 17 -7.871 -2.255 7.305 1.00 0.00 O ATOM 214 CB GLU A 17 -5.552 -4.544 6.046 1.00 0.00 C ATOM 215 CG GLU A 17 -5.020 -5.308 4.845 1.00 0.00 C ATOM 216 CD GLU A 17 -5.984 -6.371 4.356 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.535 -7.106 5.203 1.00 0.00 O ATOM 218 OE2 GLU A 17 -6.188 -6.469 3.128 1.00 0.00 O ATOM 0 H GLU A 17 -5.167 -2.538 4.441 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.536 -3.944 5.480 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.717 -4.077 6.568 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.008 -5.249 6.741 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.816 -4.608 4.035 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.072 -5.776 5.108 1.00 0.00 H new ATOM 225 N CYS A 18 -5.640 -1.960 7.336 1.00 0.00 N ATOM 226 CA CYS A 18 -5.669 -1.023 8.452 1.00 0.00 C ATOM 227 C CYS A 18 -5.938 0.397 7.963 1.00 0.00 C ATOM 228 O CYS A 18 -6.147 1.311 8.762 1.00 0.00 O ATOM 229 CB CYS A 18 -4.344 -1.068 9.217 1.00 0.00 C ATOM 230 SG CYS A 18 -2.886 -0.661 8.203 1.00 0.00 S ATOM 0 H CYS A 18 -4.707 -2.153 6.972 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.478 -1.318 9.121 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.396 -0.372 10.055 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.214 -2.065 9.638 1.00 0.00 H new ATOM 235 N ARG A 19 -5.932 0.575 6.646 1.00 0.00 N ATOM 236 CA ARG A 19 -6.175 1.883 6.050 1.00 0.00 C ATOM 237 C ARG A 19 -5.183 2.914 6.579 1.00 0.00 C ATOM 238 O ARG A 19 -5.517 4.088 6.742 1.00 0.00 O ATOM 239 CB ARG A 19 -7.606 2.341 6.340 1.00 0.00 C ATOM 240 CG ARG A 19 -8.644 1.246 6.159 1.00 0.00 C ATOM 241 CD ARG A 19 -9.158 1.196 4.729 1.00 0.00 C ATOM 242 NE ARG A 19 -9.812 2.442 4.338 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.682 2.534 3.339 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.002 1.458 2.633 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.235 3.703 3.043 1.00 0.00 N ATOM 0 H ARG A 19 -5.761 -0.171 5.971 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.040 1.794 4.972 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.659 2.715 7.363 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.852 3.175 5.683 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.208 0.283 6.424 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.477 1.417 6.840 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.328 0.995 4.052 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.861 0.370 4.625 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.588 3.288 4.861 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.580 0.557 2.857 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.671 1.531 1.866 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.992 4.533 3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.903 3.771 2.275 1.00 0.00 H new ATOM 259 N LYS A 20 -3.960 2.468 6.846 1.00 0.00 N ATOM 260 CA LYS A 20 -2.917 3.350 7.356 1.00 0.00 C ATOM 261 C LYS A 20 -2.043 3.872 6.221 1.00 0.00 C ATOM 262 O LYS A 20 -1.704 3.135 5.294 1.00 0.00 O ATOM 263 CB LYS A 20 -2.053 2.613 8.382 1.00 0.00 C ATOM 264 CG LYS A 20 -2.786 2.285 9.671 1.00 0.00 C ATOM 265 CD LYS A 20 -1.896 1.526 10.641 1.00 0.00 C ATOM 266 CE LYS A 20 -2.477 1.526 12.047 1.00 0.00 C ATOM 267 NZ LYS A 20 -1.466 1.126 13.065 1.00 0.00 N ATOM 0 H LYS A 20 -3.667 1.500 6.717 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.399 4.199 7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.685 1.688 7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.181 3.223 8.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.132 3.207 10.138 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.671 1.690 9.446 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.774 0.499 10.297 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.904 1.978 10.656 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.856 2.520 12.283 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.325 0.843 12.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.901 1.138 14.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.122 0.167 12.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.668 1.793 13.042 1.00 0.00 H new ATOM 281 N THR A 21 -1.679 5.149 6.298 1.00 0.00 N ATOM 282 CA THR A 21 -0.844 5.769 5.278 1.00 0.00 C ATOM 283 C THR A 21 0.635 5.641 5.625 1.00 0.00 C ATOM 284 O THR A 21 0.990 5.232 6.731 1.00 0.00 O ATOM 285 CB THR A 21 -1.190 7.259 5.098 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.974 7.964 6.326 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.636 7.429 4.657 1.00 0.00 C ATOM 0 H THR A 21 -1.950 5.774 7.057 1.00 0.00 H new ATOM 0 HA THR A 21 -1.042 5.242 4.345 1.00 0.00 H new ATOM 0 HB THR A 21 -0.540 7.670 4.325 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.195 8.911 6.203 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.857 8.489 4.536 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.790 6.916 3.708 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.299 7.004 5.411 1.00 0.00 H new ATOM 295 N PHE A 22 1.494 5.993 4.674 1.00 0.00 N ATOM 296 CA PHE A 22 2.936 5.917 4.879 1.00 0.00 C ATOM 297 C PHE A 22 3.652 7.038 4.133 1.00 0.00 C ATOM 298 O PHE A 22 3.519 7.171 2.916 1.00 0.00 O ATOM 299 CB PHE A 22 3.467 4.559 4.415 1.00 0.00 C ATOM 300 CG PHE A 22 2.913 3.400 5.194 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.596 3.003 5.027 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.709 2.708 6.092 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.083 1.937 5.742 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.202 1.641 6.809 1.00 0.00 C ATOM 305 CZ PHE A 22 1.887 1.256 6.635 1.00 0.00 C ATOM 0 H PHE A 22 1.217 6.334 3.754 1.00 0.00 H new ATOM 0 HA PHE A 22 3.133 6.032 5.945 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.227 4.425 3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.554 4.555 4.498 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.963 3.532 4.330 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.737 3.006 6.233 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.055 1.637 5.603 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.833 1.109 7.505 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.488 0.424 7.196 1.00 0.00 H new ATOM 315 N ILE A 23 4.409 7.842 4.870 1.00 0.00 N ATOM 316 CA ILE A 23 5.146 8.952 4.279 1.00 0.00 C ATOM 317 C ILE A 23 6.046 8.472 3.145 1.00 0.00 C ATOM 318 O ILE A 23 6.160 9.128 2.110 1.00 0.00 O ATOM 319 CB ILE A 23 6.006 9.680 5.329 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.127 10.204 6.466 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.780 10.819 4.682 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.903 10.560 7.715 1.00 0.00 C ATOM 0 H ILE A 23 4.529 7.746 5.878 1.00 0.00 H new ATOM 0 HA ILE A 23 4.406 9.647 3.883 1.00 0.00 H new ATOM 0 HB ILE A 23 6.721 8.971 5.746 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.587 11.085 6.120 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.380 9.450 6.714 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.383 11.324 5.437 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.431 10.421 3.904 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.081 11.530 4.241 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.216 10.924 8.479 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.422 9.676 8.085 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.631 11.337 7.482 1.00 0.00 H new ATOM 334 N GLN A 24 6.682 7.323 3.348 1.00 0.00 N ATOM 335 CA GLN A 24 7.571 6.754 2.342 1.00 0.00 C ATOM 336 C GLN A 24 7.006 5.449 1.791 1.00 0.00 C ATOM 337 O GLN A 24 6.130 4.834 2.401 1.00 0.00 O ATOM 338 CB GLN A 24 8.960 6.512 2.936 1.00 0.00 C ATOM 339 CG GLN A 24 9.819 7.765 3.005 1.00 0.00 C ATOM 340 CD GLN A 24 10.347 8.186 1.648 1.00 0.00 C ATOM 341 OE1 GLN A 24 9.809 7.795 0.611 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.406 8.987 1.647 1.00 0.00 N ATOM 0 H GLN A 24 6.598 6.768 4.200 1.00 0.00 H new ATOM 0 HA GLN A 24 7.654 7.467 1.522 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.850 6.101 3.940 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.476 5.760 2.338 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.233 8.579 3.431 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.658 7.589 3.678 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.820 9.286 2.530 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.806 9.303 0.763 1.00 0.00 H new ATOM 351 N ILE A 25 7.513 5.031 0.636 1.00 0.00 N ATOM 352 CA ILE A 25 7.059 3.799 0.004 1.00 0.00 C ATOM 353 C ILE A 25 7.683 2.577 0.671 1.00 0.00 C ATOM 354 O ILE A 25 7.057 1.523 0.769 1.00 0.00 O ATOM 355 CB ILE A 25 7.396 3.778 -1.498 1.00 0.00 C ATOM 356 CG1 ILE A 25 7.030 2.423 -2.107 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.872 4.081 -1.713 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.541 2.164 -2.154 1.00 0.00 C ATOM 0 H ILE A 25 8.238 5.528 0.119 1.00 0.00 H new ATOM 0 HA ILE A 25 5.976 3.763 0.125 1.00 0.00 H new ATOM 0 HB ILE A 25 6.810 4.549 -1.998 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.432 2.368 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.510 1.633 -1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.096 4.063 -2.780 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.103 5.067 -1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.476 3.330 -1.203 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.356 1.186 -2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.136 2.186 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.057 2.933 -2.756 1.00 0.00 H new ATOM 370 N GLY A 26 8.922 2.728 1.130 1.00 0.00 N ATOM 371 CA GLY A 26 9.610 1.630 1.783 1.00 0.00 C ATOM 372 C GLY A 26 8.834 1.081 2.964 1.00 0.00 C ATOM 373 O GLY A 26 8.427 -0.081 2.962 1.00 0.00 O ATOM 0 H GLY A 26 9.461 3.591 1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.781 0.831 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.589 1.968 2.121 1.00 0.00 H new ATOM 377 N HIS A 27 8.631 1.917 3.977 1.00 0.00 N ATOM 378 CA HIS A 27 7.900 1.508 5.171 1.00 0.00 C ATOM 379 C HIS A 27 6.655 0.708 4.799 1.00 0.00 C ATOM 380 O HIS A 27 6.321 -0.281 5.453 1.00 0.00 O ATOM 381 CB HIS A 27 7.506 2.732 5.998 1.00 0.00 C ATOM 382 CG HIS A 27 8.590 3.210 6.914 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.996 4.526 6.977 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.353 2.540 7.809 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.963 4.645 7.869 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.198 3.454 8.389 1.00 0.00 N ATOM 0 H HIS A 27 8.962 2.882 3.995 1.00 0.00 H new ATOM 0 HA HIS A 27 8.554 0.872 5.767 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.228 3.542 5.323 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.622 2.492 6.589 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.306 1.483 8.027 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.474 5.560 8.129 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.894 3.247 9.105 1.00 0.00 H new ATOM 394 N LEU A 28 5.972 1.143 3.746 1.00 0.00 N ATOM 395 CA LEU A 28 4.763 0.469 3.286 1.00 0.00 C ATOM 396 C LEU A 28 5.090 -0.908 2.716 1.00 0.00 C ATOM 397 O LEU A 28 4.325 -1.857 2.882 1.00 0.00 O ATOM 398 CB LEU A 28 4.054 1.315 2.228 1.00 0.00 C ATOM 399 CG LEU A 28 2.811 0.692 1.591 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.807 0.292 2.661 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.179 1.656 0.598 1.00 0.00 C ATOM 0 H LEU A 28 6.235 1.960 3.194 1.00 0.00 H new ATOM 0 HA LEU A 28 4.101 0.340 4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.768 2.264 2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.768 1.543 1.436 1.00 0.00 H new ATOM 0 HG LEU A 28 3.114 -0.205 1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.929 -0.149 2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.262 -0.435 3.333 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.509 1.174 3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.296 1.195 0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.890 2.572 1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.897 1.892 -0.187 1.00 0.00 H new ATOM 413 N ASN A 29 6.234 -1.009 2.046 1.00 0.00 N ATOM 414 CA ASN A 29 6.664 -2.270 1.454 1.00 0.00 C ATOM 415 C ASN A 29 6.940 -3.312 2.533 1.00 0.00 C ATOM 416 O ASN A 29 6.778 -4.511 2.307 1.00 0.00 O ATOM 417 CB ASN A 29 7.917 -2.057 0.602 1.00 0.00 C ATOM 418 CG ASN A 29 7.586 -1.716 -0.838 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.807 -2.519 -1.744 1.00 0.00 O ATOM 420 ND2 ASN A 29 7.054 -0.519 -1.055 1.00 0.00 N ATOM 0 H ASN A 29 6.879 -0.233 1.900 1.00 0.00 H new ATOM 0 HA ASN A 29 5.858 -2.637 0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.515 -1.255 1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.528 -2.959 0.628 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.811 -0.233 -2.004 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.888 0.115 -0.273 1.00 0.00 H new ATOM 427 N GLN A 30 7.356 -2.845 3.706 1.00 0.00 N ATOM 428 CA GLN A 30 7.655 -3.737 4.820 1.00 0.00 C ATOM 429 C GLN A 30 6.404 -4.013 5.647 1.00 0.00 C ATOM 430 O GLN A 30 6.309 -5.036 6.326 1.00 0.00 O ATOM 431 CB GLN A 30 8.744 -3.132 5.707 1.00 0.00 C ATOM 432 CG GLN A 30 10.156 -3.450 5.240 1.00 0.00 C ATOM 433 CD GLN A 30 10.385 -3.087 3.786 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.246 -1.928 3.395 1.00 0.00 O ATOM 435 NE2 GLN A 30 10.739 -4.078 2.977 1.00 0.00 N ATOM 0 H GLN A 30 7.493 -1.855 3.909 1.00 0.00 H new ATOM 0 HA GLN A 30 8.013 -4.681 4.410 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.616 -2.050 5.739 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.616 -3.498 6.726 1.00 0.00 H new ATOM 0 HG2 GLN A 30 10.870 -2.911 5.862 1.00 0.00 H new ATOM 0 HG3 GLN A 30 10.350 -4.513 5.380 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.843 -5.024 3.344 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.908 -3.894 1.988 1.00 0.00 H new ATOM 444 N HIS A 31 5.446 -3.093 5.587 1.00 0.00 N ATOM 445 CA HIS A 31 4.199 -3.238 6.330 1.00 0.00 C ATOM 446 C HIS A 31 3.238 -4.172 5.603 1.00 0.00 C ATOM 447 O HIS A 31 2.581 -5.010 6.222 1.00 0.00 O ATOM 448 CB HIS A 31 3.543 -1.872 6.537 1.00 0.00 C ATOM 449 CG HIS A 31 2.099 -1.954 6.926 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.671 -1.941 8.236 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.982 -2.049 6.167 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.353 -2.026 8.267 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.090 -2.092 7.024 1.00 0.00 N ATOM 0 H HIS A 31 5.509 -2.240 5.032 1.00 0.00 H new ATOM 0 HA HIS A 31 4.433 -3.672 7.302 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.089 -1.329 7.309 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.631 -1.293 5.618 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.277 -1.876 9.054 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.942 -2.084 5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.258 -2.039 9.157 1.00 0.00 H new ATOM 461 N LYS A 32 3.159 -4.023 4.285 1.00 0.00 N ATOM 462 CA LYS A 32 2.278 -4.853 3.472 1.00 0.00 C ATOM 463 C LYS A 32 2.658 -6.326 3.588 1.00 0.00 C ATOM 464 O LYS A 32 1.932 -7.202 3.119 1.00 0.00 O ATOM 465 CB LYS A 32 2.338 -4.414 2.007 1.00 0.00 C ATOM 466 CG LYS A 32 3.732 -4.487 1.407 1.00 0.00 C ATOM 467 CD LYS A 32 3.784 -3.833 0.037 1.00 0.00 C ATOM 468 CE LYS A 32 2.840 -4.513 -0.942 1.00 0.00 C ATOM 469 NZ LYS A 32 3.269 -5.906 -1.251 1.00 0.00 N ATOM 0 H LYS A 32 3.695 -3.334 3.757 1.00 0.00 H new ATOM 0 HA LYS A 32 1.260 -4.728 3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.666 -5.041 1.421 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.970 -3.391 1.928 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.442 -3.996 2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.040 -5.529 1.326 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.520 -2.779 0.126 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.802 -3.875 -0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.833 -4.527 -0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.795 -3.934 -1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.671 -6.293 -2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.262 -5.903 -1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.174 -6.495 -0.399 1.00 0.00 H new ATOM 483 N ARG A 33 3.798 -6.590 4.217 1.00 0.00 N ATOM 484 CA ARG A 33 4.273 -7.957 4.395 1.00 0.00 C ATOM 485 C ARG A 33 3.474 -8.673 5.480 1.00 0.00 C ATOM 486 O ARG A 33 2.932 -9.755 5.253 1.00 0.00 O ATOM 487 CB ARG A 33 5.760 -7.959 4.757 1.00 0.00 C ATOM 488 CG ARG A 33 6.650 -7.368 3.676 1.00 0.00 C ATOM 489 CD ARG A 33 6.959 -8.386 2.590 1.00 0.00 C ATOM 490 NE ARG A 33 7.854 -9.438 3.064 1.00 0.00 N ATOM 491 CZ ARG A 33 7.918 -10.649 2.521 1.00 0.00 C ATOM 492 NH1 ARG A 33 7.143 -10.959 1.491 1.00 0.00 N ATOM 493 NH2 ARG A 33 8.758 -11.553 3.009 1.00 0.00 N ATOM 0 H ARG A 33 4.410 -5.876 4.612 1.00 0.00 H new ATOM 0 HA ARG A 33 4.134 -8.489 3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.901 -7.397 5.680 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.076 -8.983 4.956 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.160 -6.500 3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.580 -7.016 4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.030 -8.833 2.237 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.413 -7.880 1.738 1.00 0.00 H new ATOM 0 HE ARG A 33 8.464 -9.232 3.855 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.496 -10.267 1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.194 -11.889 1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.355 -11.319 3.802 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.806 -12.482 2.591 1.00 0.00 H new ATOM 507 N VAL A 34 3.406 -8.063 6.658 1.00 0.00 N ATOM 508 CA VAL A 34 2.673 -8.641 7.778 1.00 0.00 C ATOM 509 C VAL A 34 1.221 -8.917 7.401 1.00 0.00 C ATOM 510 O VAL A 34 0.574 -9.791 7.977 1.00 0.00 O ATOM 511 CB VAL A 34 2.705 -7.716 9.009 1.00 0.00 C ATOM 512 CG1 VAL A 34 4.140 -7.436 9.428 1.00 0.00 C ATOM 513 CG2 VAL A 34 1.962 -6.420 8.720 1.00 0.00 C ATOM 0 H VAL A 34 3.850 -7.168 6.862 1.00 0.00 H new ATOM 0 HA VAL A 34 3.166 -9.581 8.027 1.00 0.00 H new ATOM 0 HB VAL A 34 2.202 -8.220 9.835 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.143 -6.781 10.299 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.636 -8.374 9.677 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.671 -6.952 8.608 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.994 -5.778 9.600 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.434 -5.909 7.881 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.924 -6.643 8.472 1.00 0.00 H new ATOM 523 N HIS A 35 0.715 -8.165 6.428 1.00 0.00 N ATOM 524 CA HIS A 35 -0.660 -8.328 5.973 1.00 0.00 C ATOM 525 C HIS A 35 -0.795 -9.558 5.080 1.00 0.00 C ATOM 526 O HIS A 35 -1.712 -10.363 5.247 1.00 0.00 O ATOM 527 CB HIS A 35 -1.121 -7.082 5.216 1.00 0.00 C ATOM 528 CG HIS A 35 -1.684 -6.016 6.104 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.457 -6.290 7.212 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.580 -4.667 6.043 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.807 -5.156 7.793 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.287 -4.157 7.104 1.00 0.00 N ATOM 0 H HIS A 35 1.237 -7.437 5.940 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.292 -8.466 6.850 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.278 -6.672 4.660 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.876 -7.370 4.484 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.718 -7.222 7.533 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.042 -4.099 5.299 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.415 -5.062 8.681 1.00 0.00 H new ATOM 540 N THR A 36 0.126 -9.699 4.132 1.00 0.00 N ATOM 541 CA THR A 36 0.110 -10.829 3.212 1.00 0.00 C ATOM 542 C THR A 36 0.711 -12.072 3.858 1.00 0.00 C ATOM 543 O THR A 36 1.552 -12.746 3.265 1.00 0.00 O ATOM 544 CB THR A 36 0.882 -10.512 1.918 1.00 0.00 C ATOM 545 OG1 THR A 36 2.205 -10.064 2.234 1.00 0.00 O ATOM 546 CG2 THR A 36 0.162 -9.447 1.105 1.00 0.00 C ATOM 0 H THR A 36 0.893 -9.044 3.981 1.00 0.00 H new ATOM 0 HA THR A 36 -0.934 -11.020 2.965 1.00 0.00 H new ATOM 0 HB THR A 36 0.939 -11.424 1.323 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.179 -9.116 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.726 -9.240 0.196 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.834 -9.802 0.841 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.077 -8.534 1.695 1.00 0.00 H new ATOM 554 N GLY A 37 0.274 -12.371 5.077 1.00 0.00 N ATOM 555 CA GLY A 37 0.781 -13.533 5.783 1.00 0.00 C ATOM 556 C GLY A 37 -0.290 -14.226 6.603 1.00 0.00 C ATOM 557 O GLY A 37 -0.031 -14.679 7.717 1.00 0.00 O ATOM 0 H GLY A 37 -0.422 -11.829 5.589 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.197 -14.238 5.064 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.597 -13.229 6.439 1.00 0.00 H new ATOM 561 N GLU A 38 -1.497 -14.305 6.051 1.00 0.00 N ATOM 562 CA GLU A 38 -2.611 -14.945 6.741 1.00 0.00 C ATOM 563 C GLU A 38 -2.806 -14.346 8.131 1.00 0.00 C ATOM 564 O GLU A 38 -3.052 -15.065 9.099 1.00 0.00 O ATOM 565 CB GLU A 38 -2.372 -16.453 6.852 1.00 0.00 C ATOM 566 CG GLU A 38 -3.651 -17.263 6.978 1.00 0.00 C ATOM 567 CD GLU A 38 -4.610 -17.021 5.829 1.00 0.00 C ATOM 568 OE1 GLU A 38 -4.386 -17.587 4.738 1.00 0.00 O ATOM 569 OE2 GLU A 38 -5.586 -16.265 6.020 1.00 0.00 O ATOM 0 H GLU A 38 -1.728 -13.934 5.129 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.515 -14.770 6.159 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.823 -16.791 5.973 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.740 -16.650 7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.402 -18.323 7.022 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.144 -17.012 7.917 1.00 0.00 H new ATOM 576 N ARG A 39 -2.695 -13.025 8.220 1.00 0.00 N ATOM 577 CA ARG A 39 -2.857 -12.329 9.491 1.00 0.00 C ATOM 578 C ARG A 39 -3.933 -11.251 9.387 1.00 0.00 C ATOM 579 O ARG A 39 -3.789 -10.161 9.940 1.00 0.00 O ATOM 580 CB ARG A 39 -1.532 -11.701 9.926 1.00 0.00 C ATOM 581 CG ARG A 39 -0.606 -12.670 10.644 1.00 0.00 C ATOM 582 CD ARG A 39 0.777 -12.070 10.849 1.00 0.00 C ATOM 583 NE ARG A 39 0.762 -10.983 11.823 1.00 0.00 N ATOM 584 CZ ARG A 39 1.828 -10.246 12.118 1.00 0.00 C ATOM 585 NH1 ARG A 39 2.986 -10.479 11.516 1.00 0.00 N ATOM 586 NH2 ARG A 39 1.736 -9.274 13.016 1.00 0.00 N ATOM 0 H ARG A 39 -2.494 -12.415 7.428 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.168 -13.059 10.239 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.021 -11.306 9.048 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.738 -10.855 10.582 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.035 -12.937 11.610 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.523 -13.591 10.067 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.464 -12.848 11.184 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.156 -11.699 9.897 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.114 -10.778 12.303 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.060 -11.225 10.825 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.803 -9.912 11.744 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.847 -9.092 13.481 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.555 -8.709 13.242 1.00 0.00 H new ATOM 600 N SER A 40 -5.010 -11.564 8.674 1.00 0.00 N ATOM 601 CA SER A 40 -6.108 -10.622 8.493 1.00 0.00 C ATOM 602 C SER A 40 -7.249 -10.926 9.458 1.00 0.00 C ATOM 603 O SER A 40 -7.660 -12.077 9.608 1.00 0.00 O ATOM 604 CB SER A 40 -6.617 -10.670 7.051 1.00 0.00 C ATOM 605 OG SER A 40 -7.363 -11.850 6.813 1.00 0.00 O ATOM 0 H SER A 40 -5.146 -12.463 8.212 1.00 0.00 H new ATOM 0 HA SER A 40 -5.734 -9.621 8.705 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.238 -9.797 6.852 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.773 -10.624 6.362 1.00 0.00 H new ATOM 0 HG SER A 40 -7.679 -11.856 5.885 1.00 0.00 H new ATOM 611 N SER A 41 -7.758 -9.886 10.111 1.00 0.00 N ATOM 612 CA SER A 41 -8.850 -10.041 11.065 1.00 0.00 C ATOM 613 C SER A 41 -10.200 -9.995 10.356 1.00 0.00 C ATOM 614 O SER A 41 -10.286 -9.643 9.181 1.00 0.00 O ATOM 615 CB SER A 41 -8.783 -8.946 12.131 1.00 0.00 C ATOM 616 OG SER A 41 -7.548 -8.985 12.825 1.00 0.00 O ATOM 0 H SER A 41 -7.431 -8.926 9.997 1.00 0.00 H new ATOM 0 HA SER A 41 -8.745 -11.013 11.546 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.910 -7.970 11.663 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.604 -9.070 12.837 1.00 0.00 H new ATOM 0 HG SER A 41 -7.529 -8.274 13.500 1.00 0.00 H new ATOM 622 N GLY A 42 -11.255 -10.355 11.082 1.00 0.00 N ATOM 623 CA GLY A 42 -12.588 -10.349 10.508 1.00 0.00 C ATOM 624 C GLY A 42 -13.381 -9.117 10.898 1.00 0.00 C ATOM 625 O GLY A 42 -13.082 -8.447 11.886 1.00 0.00 O ATOM 0 H GLY A 42 -11.210 -10.651 12.057 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.513 -10.400 9.422 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -13.124 -11.241 10.833 1.00 0.00 H new ATOM 629 N PRO A 43 -14.417 -8.802 10.107 1.00 0.00 N ATOM 630 CA PRO A 43 -15.276 -7.640 10.354 1.00 0.00 C ATOM 631 C PRO A 43 -16.148 -7.816 11.593 1.00 0.00 C ATOM 632 O PRO A 43 -16.915 -6.924 11.956 1.00 0.00 O ATOM 633 CB PRO A 43 -16.144 -7.566 9.095 1.00 0.00 C ATOM 634 CG PRO A 43 -16.169 -8.960 8.571 1.00 0.00 C ATOM 635 CD PRO A 43 -14.831 -9.555 8.912 1.00 0.00 C ATOM 0 HA PRO A 43 -14.695 -6.737 10.542 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -17.149 -7.212 9.327 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -15.723 -6.876 8.364 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -16.978 -9.533 9.025 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -16.337 -8.969 7.494 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -14.907 -10.623 9.116 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -14.119 -9.436 8.096 1.00 0.00 H new ATOM 643 N SER A 44 -16.025 -8.972 12.238 1.00 0.00 N ATOM 644 CA SER A 44 -16.805 -9.266 13.434 1.00 0.00 C ATOM 645 C SER A 44 -16.901 -8.038 14.335 1.00 0.00 C ATOM 646 O SER A 44 -15.972 -7.727 15.081 1.00 0.00 O ATOM 647 CB SER A 44 -16.178 -10.430 14.204 1.00 0.00 C ATOM 648 OG SER A 44 -16.377 -11.657 13.524 1.00 0.00 O ATOM 0 H SER A 44 -15.393 -9.720 11.952 1.00 0.00 H new ATOM 0 HA SER A 44 -17.811 -9.546 13.122 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.111 -10.251 14.334 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.615 -10.488 15.201 1.00 0.00 H new ATOM 0 HG SER A 44 -15.966 -12.385 14.035 1.00 0.00 H new ATOM 654 N SER A 45 -18.032 -7.344 14.260 1.00 0.00 N ATOM 655 CA SER A 45 -18.250 -6.148 15.066 1.00 0.00 C ATOM 656 C SER A 45 -17.015 -5.253 15.054 1.00 0.00 C ATOM 657 O SER A 45 -16.570 -4.775 16.096 1.00 0.00 O ATOM 658 CB SER A 45 -18.600 -6.533 16.504 1.00 0.00 C ATOM 659 OG SER A 45 -19.207 -5.451 17.189 1.00 0.00 O ATOM 0 H SER A 45 -18.812 -7.589 13.650 1.00 0.00 H new ATOM 0 HA SER A 45 -19.083 -5.595 14.633 1.00 0.00 H new ATOM 0 HB2 SER A 45 -19.274 -7.389 16.500 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.697 -6.841 17.031 1.00 0.00 H new ATOM 0 HG SER A 45 -18.612 -4.673 17.163 1.00 0.00 H new ATOM 665 N GLY A 46 -16.464 -5.031 13.864 1.00 0.00 N ATOM 666 CA GLY A 46 -15.286 -4.194 13.736 1.00 0.00 C ATOM 667 C GLY A 46 -14.253 -4.479 14.809 1.00 0.00 C ATOM 668 O GLY A 46 -14.027 -5.646 15.127 1.00 0.00 O ATOM 0 H GLY A 46 -16.813 -5.416 12.986 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.838 -4.350 12.754 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.581 -3.146 13.789 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -2.028 -2.099 6.791 1.00 0.00 ZN