USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 307 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0302) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -3.24 K(o=-3.2,f=-5!) USER MOD Single : A 16 SER OG : rot -46:sc= 0.227 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -6.27! C(o=-6.3!,f=-11!) USER MOD Single : A 34 THR OG1 : rot -93:sc= 1.19 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0287 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 39:sc= 0.471 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.781 -16.926 -10.688 1.00 0.00 N ATOM 2 CA GLY A 1 10.493 -18.207 -10.071 1.00 0.00 C ATOM 3 C GLY A 1 9.581 -18.080 -8.868 1.00 0.00 C ATOM 4 O GLY A 1 8.517 -18.697 -8.820 1.00 0.00 O ATOM 0 H1 GLY A 1 11.408 -17.068 -11.505 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.894 -16.486 -11.005 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.248 -16.305 -9.997 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.029 -18.865 -10.806 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.428 -18.678 -9.766 1.00 0.00 H new ATOM 8 N SER A 2 9.998 -17.279 -7.893 1.00 0.00 N ATOM 9 CA SER A 2 9.212 -17.077 -6.681 1.00 0.00 C ATOM 10 C SER A 2 7.799 -16.614 -7.020 1.00 0.00 C ATOM 11 O SER A 2 7.609 -15.581 -7.662 1.00 0.00 O ATOM 12 CB SER A 2 9.892 -16.051 -5.772 1.00 0.00 C ATOM 13 OG SER A 2 9.458 -16.191 -4.430 1.00 0.00 O ATOM 0 H SER A 2 10.875 -16.759 -7.918 1.00 0.00 H new ATOM 0 HA SER A 2 9.147 -18.031 -6.157 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.974 -16.176 -5.823 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.671 -15.044 -6.126 1.00 0.00 H new ATOM 0 HG SER A 2 9.908 -15.525 -3.869 1.00 0.00 H new ATOM 19 N SER A 3 6.809 -17.388 -6.585 1.00 0.00 N ATOM 20 CA SER A 3 5.412 -17.061 -6.845 1.00 0.00 C ATOM 21 C SER A 3 4.517 -17.563 -5.716 1.00 0.00 C ATOM 22 O SER A 3 4.669 -18.689 -5.243 1.00 0.00 O ATOM 23 CB SER A 3 4.964 -17.668 -8.176 1.00 0.00 C ATOM 24 OG SER A 3 3.851 -16.969 -8.706 1.00 0.00 O ATOM 0 H SER A 3 6.949 -18.246 -6.051 1.00 0.00 H new ATOM 0 HA SER A 3 5.322 -15.976 -6.900 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.788 -17.639 -8.888 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.704 -18.717 -8.032 1.00 0.00 H new ATOM 0 HG SER A 3 3.585 -17.375 -9.557 1.00 0.00 H new ATOM 30 N GLY A 4 3.583 -16.719 -5.289 1.00 0.00 N ATOM 31 CA GLY A 4 2.677 -17.094 -4.220 1.00 0.00 C ATOM 32 C GLY A 4 1.271 -16.573 -4.441 1.00 0.00 C ATOM 33 O GLY A 4 0.899 -15.527 -3.910 1.00 0.00 O ATOM 0 H GLY A 4 3.438 -15.782 -5.665 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.649 -18.180 -4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.058 -16.711 -3.274 1.00 0.00 H new ATOM 37 N SER A 5 0.488 -17.302 -5.229 1.00 0.00 N ATOM 38 CA SER A 5 -0.884 -16.904 -5.524 1.00 0.00 C ATOM 39 C SER A 5 -1.666 -18.062 -6.136 1.00 0.00 C ATOM 40 O SER A 5 -1.351 -18.529 -7.231 1.00 0.00 O ATOM 41 CB SER A 5 -0.896 -15.706 -6.476 1.00 0.00 C ATOM 42 OG SER A 5 -2.153 -15.053 -6.457 1.00 0.00 O ATOM 0 H SER A 5 0.780 -18.172 -5.675 1.00 0.00 H new ATOM 0 HA SER A 5 -1.363 -16.620 -4.587 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.113 -15.003 -6.191 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.671 -16.040 -7.489 1.00 0.00 H new ATOM 0 HG SER A 5 -2.135 -14.290 -7.072 1.00 0.00 H new ATOM 48 N SER A 6 -2.687 -18.522 -5.420 1.00 0.00 N ATOM 49 CA SER A 6 -3.513 -19.628 -5.890 1.00 0.00 C ATOM 50 C SER A 6 -4.079 -19.334 -7.275 1.00 0.00 C ATOM 51 O SER A 6 -3.956 -18.221 -7.785 1.00 0.00 O ATOM 52 CB SER A 6 -4.654 -19.894 -4.906 1.00 0.00 C ATOM 53 OG SER A 6 -5.577 -18.818 -4.893 1.00 0.00 O ATOM 0 H SER A 6 -2.962 -18.146 -4.513 1.00 0.00 H new ATOM 0 HA SER A 6 -2.884 -20.516 -5.955 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.168 -20.815 -5.181 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.248 -20.042 -3.905 1.00 0.00 H new ATOM 0 HG SER A 6 -6.297 -19.013 -4.258 1.00 0.00 H new ATOM 59 N GLY A 7 -4.701 -20.342 -7.880 1.00 0.00 N ATOM 60 CA GLY A 7 -5.277 -20.172 -9.202 1.00 0.00 C ATOM 61 C GLY A 7 -5.920 -18.812 -9.383 1.00 0.00 C ATOM 62 O GLY A 7 -5.436 -17.988 -10.158 1.00 0.00 O ATOM 0 H GLY A 7 -4.816 -21.273 -7.479 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.499 -20.306 -9.954 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.022 -20.949 -9.373 1.00 0.00 H new ATOM 66 N GLU A 8 -7.016 -18.576 -8.667 1.00 0.00 N ATOM 67 CA GLU A 8 -7.727 -17.307 -8.756 1.00 0.00 C ATOM 68 C GLU A 8 -7.087 -16.260 -7.849 1.00 0.00 C ATOM 69 O GLU A 8 -6.351 -16.593 -6.921 1.00 0.00 O ATOM 70 CB GLU A 8 -9.198 -17.494 -8.378 1.00 0.00 C ATOM 71 CG GLU A 8 -10.082 -16.324 -8.776 1.00 0.00 C ATOM 72 CD GLU A 8 -11.555 -16.600 -8.542 1.00 0.00 C ATOM 73 OE1 GLU A 8 -12.078 -17.567 -9.135 1.00 0.00 O ATOM 74 OE2 GLU A 8 -12.184 -15.849 -7.767 1.00 0.00 O ATOM 0 H GLU A 8 -7.430 -19.247 -8.020 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.665 -16.957 -9.786 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.574 -18.400 -8.852 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.271 -17.644 -7.301 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.787 -15.441 -8.209 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.922 -16.094 -9.829 1.00 0.00 H new ATOM 81 N GLY A 9 -7.372 -14.991 -8.127 1.00 0.00 N ATOM 82 CA GLY A 9 -6.816 -13.914 -7.328 1.00 0.00 C ATOM 83 C GLY A 9 -6.324 -12.758 -8.177 1.00 0.00 C ATOM 84 O GLY A 9 -5.314 -12.132 -7.857 1.00 0.00 O ATOM 0 H GLY A 9 -7.977 -14.690 -8.891 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.573 -13.553 -6.632 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.990 -14.299 -6.729 1.00 0.00 H new ATOM 88 N GLU A 10 -7.038 -12.477 -9.262 1.00 0.00 N ATOM 89 CA GLU A 10 -6.665 -11.390 -10.160 1.00 0.00 C ATOM 90 C GLU A 10 -7.605 -10.200 -9.994 1.00 0.00 C ATOM 91 O GLU A 10 -8.762 -10.244 -10.415 1.00 0.00 O ATOM 92 CB GLU A 10 -6.683 -11.870 -11.613 1.00 0.00 C ATOM 93 CG GLU A 10 -5.786 -13.069 -11.869 1.00 0.00 C ATOM 94 CD GLU A 10 -4.351 -12.673 -12.157 1.00 0.00 C ATOM 95 OE1 GLU A 10 -4.142 -11.712 -12.927 1.00 0.00 O ATOM 96 OE2 GLU A 10 -3.436 -13.324 -11.610 1.00 0.00 O ATOM 0 H GLU A 10 -7.877 -12.986 -9.541 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.655 -11.071 -9.903 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.706 -12.126 -11.889 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.374 -11.050 -12.261 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.810 -13.728 -11.001 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.178 -13.638 -12.712 1.00 0.00 H new ATOM 103 N LYS A 11 -7.101 -9.136 -9.377 1.00 0.00 N ATOM 104 CA LYS A 11 -7.894 -7.933 -9.155 1.00 0.00 C ATOM 105 C LYS A 11 -7.721 -6.947 -10.306 1.00 0.00 C ATOM 106 O LYS A 11 -6.702 -6.934 -10.996 1.00 0.00 O ATOM 107 CB LYS A 11 -7.491 -7.269 -7.836 1.00 0.00 C ATOM 108 CG LYS A 11 -7.877 -8.074 -6.607 1.00 0.00 C ATOM 109 CD LYS A 11 -9.376 -8.041 -6.366 1.00 0.00 C ATOM 110 CE LYS A 11 -9.791 -9.035 -5.292 1.00 0.00 C ATOM 111 NZ LYS A 11 -9.778 -10.435 -5.798 1.00 0.00 N ATOM 0 H LYS A 11 -6.146 -9.083 -9.022 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.943 -8.224 -9.104 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.412 -7.112 -7.833 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.957 -6.285 -7.777 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.550 -9.107 -6.730 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.359 -7.678 -5.734 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.675 -7.036 -6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.900 -8.268 -7.295 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.117 -8.951 -4.439 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.790 -8.787 -4.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.163 -11.071 -5.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.361 -10.499 -6.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.801 -10.715 -6.020 1.00 0.00 H new ATOM 125 N PRO A 12 -8.740 -6.101 -10.519 1.00 0.00 N ATOM 126 CA PRO A 12 -8.723 -5.095 -11.585 1.00 0.00 C ATOM 127 C PRO A 12 -7.722 -3.977 -11.311 1.00 0.00 C ATOM 128 O PRO A 12 -7.315 -3.258 -12.224 1.00 0.00 O ATOM 129 CB PRO A 12 -10.152 -4.547 -11.578 1.00 0.00 C ATOM 130 CG PRO A 12 -10.643 -4.788 -10.192 1.00 0.00 C ATOM 131 CD PRO A 12 -9.986 -6.060 -9.735 1.00 0.00 C ATOM 0 HA PRO A 12 -8.420 -5.520 -12.542 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.170 -3.486 -11.826 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.775 -5.057 -12.313 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.383 -3.957 -9.536 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.729 -4.881 -10.173 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.786 -6.047 -8.664 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.613 -6.929 -9.932 1.00 0.00 H new ATOM 139 N TYR A 13 -7.329 -3.837 -10.050 1.00 0.00 N ATOM 140 CA TYR A 13 -6.377 -2.805 -9.656 1.00 0.00 C ATOM 141 C TYR A 13 -5.187 -3.414 -8.921 1.00 0.00 C ATOM 142 O TYR A 13 -5.194 -3.527 -7.696 1.00 0.00 O ATOM 143 CB TYR A 13 -7.061 -1.763 -8.769 1.00 0.00 C ATOM 144 CG TYR A 13 -7.940 -0.800 -9.534 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.091 -1.241 -10.177 1.00 0.00 C ATOM 146 CD2 TYR A 13 -7.621 0.550 -9.615 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.898 -0.365 -10.877 1.00 0.00 C ATOM 148 CE2 TYR A 13 -8.423 1.433 -10.312 1.00 0.00 C ATOM 149 CZ TYR A 13 -9.560 0.971 -10.941 1.00 0.00 C ATOM 150 OH TYR A 13 -10.360 1.847 -11.638 1.00 0.00 O ATOM 0 H TYR A 13 -7.655 -4.425 -9.283 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.011 -2.318 -10.560 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.664 -2.276 -8.020 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.299 -1.198 -8.232 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.359 -2.286 -10.128 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.731 0.915 -9.125 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.789 -0.724 -11.371 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.161 2.479 -10.364 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.982 2.749 -11.584 1.00 0.00 H new ATOM 160 N GLN A 14 -4.168 -3.803 -9.679 1.00 0.00 N ATOM 161 CA GLN A 14 -2.970 -4.401 -9.100 1.00 0.00 C ATOM 162 C GLN A 14 -1.787 -3.442 -9.186 1.00 0.00 C ATOM 163 O GLN A 14 -1.272 -3.171 -10.271 1.00 0.00 O ATOM 164 CB GLN A 14 -2.632 -5.711 -9.813 1.00 0.00 C ATOM 165 CG GLN A 14 -1.292 -6.299 -9.402 1.00 0.00 C ATOM 166 CD GLN A 14 -0.148 -5.805 -10.265 1.00 0.00 C ATOM 167 OE1 GLN A 14 0.881 -5.360 -9.756 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.322 -5.880 -11.579 1.00 0.00 N ATOM 0 H GLN A 14 -4.147 -3.715 -10.695 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.170 -4.609 -8.049 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.417 -6.439 -9.609 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.629 -5.539 -10.889 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.092 -6.045 -8.361 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.343 -7.386 -9.461 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.191 -6.256 -11.958 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.414 -5.562 -12.210 1.00 0.00 H new ATOM 177 N CYS A 15 -1.362 -2.930 -8.036 1.00 0.00 N ATOM 178 CA CYS A 15 -0.240 -2.000 -7.981 1.00 0.00 C ATOM 179 C CYS A 15 0.926 -2.503 -8.827 1.00 0.00 C ATOM 180 O CYS A 15 1.604 -3.462 -8.460 1.00 0.00 O ATOM 181 CB CYS A 15 0.214 -1.802 -6.533 1.00 0.00 C ATOM 182 SG CYS A 15 1.215 -0.303 -6.266 1.00 0.00 S ATOM 0 H CYS A 15 -1.778 -3.143 -7.129 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.573 -1.044 -8.385 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.665 -1.758 -5.891 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.792 -2.672 -6.223 1.00 0.00 H new ATOM 187 N SER A 16 1.153 -1.847 -9.961 1.00 0.00 N ATOM 188 CA SER A 16 2.234 -2.230 -10.862 1.00 0.00 C ATOM 189 C SER A 16 3.551 -1.590 -10.431 1.00 0.00 C ATOM 190 O SER A 16 4.437 -1.359 -11.252 1.00 0.00 O ATOM 191 CB SER A 16 1.900 -1.819 -12.297 1.00 0.00 C ATOM 192 OG SER A 16 2.734 -2.489 -13.226 1.00 0.00 O ATOM 0 H SER A 16 0.603 -1.048 -10.277 1.00 0.00 H new ATOM 0 HA SER A 16 2.344 -3.314 -10.819 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.856 -2.047 -12.510 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.020 -0.741 -12.407 1.00 0.00 H new ATOM 0 HG SER A 16 3.664 -2.446 -12.921 1.00 0.00 H new ATOM 198 N GLU A 17 3.670 -1.308 -9.138 1.00 0.00 N ATOM 199 CA GLU A 17 4.877 -0.695 -8.598 1.00 0.00 C ATOM 200 C GLU A 17 5.561 -1.626 -7.601 1.00 0.00 C ATOM 201 O GLU A 17 6.771 -1.544 -7.387 1.00 0.00 O ATOM 202 CB GLU A 17 4.542 0.636 -7.922 1.00 0.00 C ATOM 203 CG GLU A 17 4.538 1.819 -8.876 1.00 0.00 C ATOM 204 CD GLU A 17 5.931 2.204 -9.335 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.813 2.380 -8.469 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.138 2.328 -10.560 1.00 0.00 O ATOM 0 H GLU A 17 2.945 -1.494 -8.445 1.00 0.00 H new ATOM 0 HA GLU A 17 5.561 -0.511 -9.426 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.563 0.558 -7.450 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.265 0.823 -7.128 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.927 1.577 -9.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.072 2.674 -8.386 1.00 0.00 H new ATOM 213 N CYS A 18 4.778 -2.511 -6.993 1.00 0.00 N ATOM 214 CA CYS A 18 5.306 -3.457 -6.018 1.00 0.00 C ATOM 215 C CYS A 18 4.776 -4.863 -6.283 1.00 0.00 C ATOM 216 O CYS A 18 5.502 -5.847 -6.148 1.00 0.00 O ATOM 217 CB CYS A 18 4.935 -3.020 -4.600 1.00 0.00 C ATOM 218 SG CYS A 18 3.147 -2.793 -4.335 1.00 0.00 S ATOM 0 H CYS A 18 3.775 -2.592 -7.159 1.00 0.00 H new ATOM 0 HA CYS A 18 6.392 -3.472 -6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.304 -3.764 -3.894 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.446 -2.084 -4.374 1.00 0.00 H new ATOM 223 N GLY A 19 3.505 -4.950 -6.662 1.00 0.00 N ATOM 224 CA GLY A 19 2.899 -6.239 -6.940 1.00 0.00 C ATOM 225 C GLY A 19 1.802 -6.589 -5.955 1.00 0.00 C ATOM 226 O GLY A 19 1.778 -7.691 -5.406 1.00 0.00 O ATOM 0 H GLY A 19 2.884 -4.150 -6.782 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.488 -6.234 -7.950 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.667 -7.012 -6.913 1.00 0.00 H new ATOM 230 N LYS A 20 0.891 -5.649 -5.728 1.00 0.00 N ATOM 231 CA LYS A 20 -0.214 -5.862 -4.801 1.00 0.00 C ATOM 232 C LYS A 20 -1.555 -5.752 -5.520 1.00 0.00 C ATOM 233 O LYS A 20 -1.764 -4.848 -6.329 1.00 0.00 O ATOM 234 CB LYS A 20 -0.152 -4.846 -3.658 1.00 0.00 C ATOM 235 CG LYS A 20 0.716 -5.293 -2.494 1.00 0.00 C ATOM 236 CD LYS A 20 0.844 -4.204 -1.443 1.00 0.00 C ATOM 237 CE LYS A 20 2.065 -4.419 -0.562 1.00 0.00 C ATOM 238 NZ LYS A 20 1.810 -5.428 0.503 1.00 0.00 N ATOM 0 H LYS A 20 0.896 -4.732 -6.174 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.122 -6.867 -4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.230 -3.901 -4.043 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.162 -4.657 -3.295 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.287 -6.187 -2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.706 -5.564 -2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.913 -3.232 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.053 -4.187 -0.825 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.904 -4.744 -1.177 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.354 -3.473 -0.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.666 -5.546 1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.026 -5.106 1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.559 -6.338 0.066 1.00 0.00 H new ATOM 252 N SER A 21 -2.461 -6.677 -5.218 1.00 0.00 N ATOM 253 CA SER A 21 -3.781 -6.685 -5.837 1.00 0.00 C ATOM 254 C SER A 21 -4.818 -6.050 -4.915 1.00 0.00 C ATOM 255 O SER A 21 -4.959 -6.444 -3.757 1.00 0.00 O ATOM 256 CB SER A 21 -4.197 -8.116 -6.182 1.00 0.00 C ATOM 257 OG SER A 21 -3.605 -8.540 -7.398 1.00 0.00 O ATOM 0 H SER A 21 -2.305 -7.430 -4.548 1.00 0.00 H new ATOM 0 HA SER A 21 -3.728 -6.098 -6.754 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.902 -8.788 -5.376 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.282 -8.173 -6.263 1.00 0.00 H new ATOM 0 HG SER A 21 -3.885 -9.458 -7.595 1.00 0.00 H new ATOM 263 N PHE A 22 -5.541 -5.065 -5.437 1.00 0.00 N ATOM 264 CA PHE A 22 -6.564 -4.374 -4.661 1.00 0.00 C ATOM 265 C PHE A 22 -7.879 -4.308 -5.432 1.00 0.00 C ATOM 266 O PHE A 22 -7.894 -4.377 -6.661 1.00 0.00 O ATOM 267 CB PHE A 22 -6.097 -2.961 -4.305 1.00 0.00 C ATOM 268 CG PHE A 22 -4.851 -2.935 -3.468 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.890 -3.299 -2.131 1.00 0.00 C ATOM 270 CD2 PHE A 22 -3.639 -2.546 -4.017 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.745 -3.275 -1.358 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.490 -2.520 -3.249 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.543 -2.886 -1.918 1.00 0.00 C ATOM 0 H PHE A 22 -5.438 -4.727 -6.394 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.729 -4.937 -3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.919 -2.403 -5.224 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.895 -2.447 -3.770 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.826 -3.605 -1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.592 -2.260 -5.057 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.789 -3.560 -0.317 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.552 -2.214 -3.689 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.646 -2.868 -1.316 1.00 0.00 H new ATOM 283 N SER A 23 -8.981 -4.175 -4.701 1.00 0.00 N ATOM 284 CA SER A 23 -10.302 -4.104 -5.315 1.00 0.00 C ATOM 285 C SER A 23 -10.832 -2.673 -5.299 1.00 0.00 C ATOM 286 O SER A 23 -11.829 -2.376 -4.643 1.00 0.00 O ATOM 287 CB SER A 23 -11.277 -5.029 -4.584 1.00 0.00 C ATOM 288 OG SER A 23 -12.448 -5.245 -5.353 1.00 0.00 O ATOM 0 H SER A 23 -8.985 -4.114 -3.683 1.00 0.00 H new ATOM 0 HA SER A 23 -10.212 -4.428 -6.352 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.792 -5.983 -4.377 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.545 -4.593 -3.622 1.00 0.00 H new ATOM 0 HG SER A 23 -13.055 -5.840 -4.865 1.00 0.00 H new ATOM 294 N GLY A 24 -10.156 -1.790 -6.029 1.00 0.00 N ATOM 295 CA GLY A 24 -10.573 -0.401 -6.086 1.00 0.00 C ATOM 296 C GLY A 24 -9.442 0.528 -6.479 1.00 0.00 C ATOM 297 O GLY A 24 -8.270 0.163 -6.387 1.00 0.00 O ATOM 0 H GLY A 24 -9.328 -2.012 -6.581 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.388 -0.299 -6.802 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.963 -0.102 -5.113 1.00 0.00 H new ATOM 301 N SER A 25 -9.793 1.732 -6.919 1.00 0.00 N ATOM 302 CA SER A 25 -8.798 2.714 -7.333 1.00 0.00 C ATOM 303 C SER A 25 -8.227 3.451 -6.125 1.00 0.00 C ATOM 304 O SER A 25 -7.025 3.710 -6.052 1.00 0.00 O ATOM 305 CB SER A 25 -9.415 3.716 -8.311 1.00 0.00 C ATOM 306 OG SER A 25 -8.445 4.637 -8.778 1.00 0.00 O ATOM 0 H SER A 25 -10.759 2.051 -6.998 1.00 0.00 H new ATOM 0 HA SER A 25 -7.986 2.184 -7.831 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.851 3.183 -9.156 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.226 4.255 -7.821 1.00 0.00 H new ATOM 0 HG SER A 25 -8.864 5.265 -9.402 1.00 0.00 H new ATOM 312 N TYR A 26 -9.097 3.787 -5.180 1.00 0.00 N ATOM 313 CA TYR A 26 -8.682 4.497 -3.976 1.00 0.00 C ATOM 314 C TYR A 26 -7.625 3.703 -3.213 1.00 0.00 C ATOM 315 O TYR A 26 -6.508 4.176 -3.006 1.00 0.00 O ATOM 316 CB TYR A 26 -9.888 4.761 -3.073 1.00 0.00 C ATOM 317 CG TYR A 26 -9.589 5.694 -1.921 1.00 0.00 C ATOM 318 CD1 TYR A 26 -8.835 5.269 -0.834 1.00 0.00 C ATOM 319 CD2 TYR A 26 -10.060 7.001 -1.920 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.560 6.118 0.220 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.789 7.858 -0.871 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.039 7.411 0.197 1.00 0.00 C ATOM 323 OH TYR A 26 -8.766 8.261 1.245 1.00 0.00 O ATOM 0 H TYR A 26 -10.095 3.579 -5.224 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.247 5.450 -4.278 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.694 5.184 -3.672 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.249 3.812 -2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.458 4.257 -0.813 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.649 7.353 -2.754 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.973 5.771 1.058 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -10.162 8.871 -0.887 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.175 9.135 1.073 1.00 0.00 H new ATOM 333 N ARG A 27 -7.988 2.494 -2.798 1.00 0.00 N ATOM 334 CA ARG A 27 -7.072 1.634 -2.058 1.00 0.00 C ATOM 335 C ARG A 27 -5.721 1.546 -2.760 1.00 0.00 C ATOM 336 O ARG A 27 -4.700 1.261 -2.133 1.00 0.00 O ATOM 337 CB ARG A 27 -7.669 0.234 -1.901 1.00 0.00 C ATOM 338 CG ARG A 27 -8.957 0.208 -1.095 1.00 0.00 C ATOM 339 CD ARG A 27 -8.679 0.191 0.400 1.00 0.00 C ATOM 340 NE ARG A 27 -7.981 -1.024 0.813 1.00 0.00 N ATOM 341 CZ ARG A 27 -7.725 -1.329 2.080 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.108 -0.513 3.053 1.00 0.00 N ATOM 343 NH2 ARG A 27 -7.085 -2.453 2.377 1.00 0.00 N ATOM 0 H ARG A 27 -8.909 2.088 -2.961 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.921 2.071 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.861 -0.183 -2.890 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.936 -0.413 -1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.561 1.081 -1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.540 -0.671 -1.368 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.080 1.062 0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.620 0.272 0.945 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.674 -1.673 0.089 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.601 0.352 2.829 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.910 -0.750 4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.789 -3.084 1.632 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.889 -2.686 3.350 1.00 0.00 H new ATOM 357 N LEU A 28 -5.721 1.794 -4.065 1.00 0.00 N ATOM 358 CA LEU A 28 -4.495 1.743 -4.854 1.00 0.00 C ATOM 359 C LEU A 28 -3.705 3.041 -4.718 1.00 0.00 C ATOM 360 O LEU A 28 -2.653 3.077 -4.080 1.00 0.00 O ATOM 361 CB LEU A 28 -4.822 1.483 -6.326 1.00 0.00 C ATOM 362 CG LEU A 28 -3.628 1.198 -7.238 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.289 -0.284 -7.227 1.00 0.00 C ATOM 364 CD2 LEU A 28 -3.917 1.670 -8.656 1.00 0.00 C ATOM 0 H LEU A 28 -6.556 2.032 -4.599 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.882 0.925 -4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.506 0.636 -6.382 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.354 2.350 -6.718 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.767 1.749 -6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.437 -0.467 -7.882 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.040 -0.593 -6.212 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.147 -0.856 -7.580 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.057 1.460 -9.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.791 1.146 -9.043 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.110 2.743 -8.650 1.00 0.00 H new ATOM 376 N THR A 29 -4.222 4.107 -5.321 1.00 0.00 N ATOM 377 CA THR A 29 -3.567 5.408 -5.267 1.00 0.00 C ATOM 378 C THR A 29 -3.075 5.718 -3.858 1.00 0.00 C ATOM 379 O THR A 29 -1.901 6.026 -3.655 1.00 0.00 O ATOM 380 CB THR A 29 -4.513 6.533 -5.727 1.00 0.00 C ATOM 381 OG1 THR A 29 -3.853 7.800 -5.627 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.782 6.549 -4.889 1.00 0.00 C ATOM 0 H THR A 29 -5.093 4.095 -5.852 1.00 0.00 H new ATOM 0 HA THR A 29 -2.714 5.361 -5.944 1.00 0.00 H new ATOM 0 HB THR A 29 -4.785 6.347 -6.766 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.461 8.510 -5.923 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.435 7.352 -5.232 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.297 5.594 -4.991 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.525 6.713 -3.843 1.00 0.00 H new ATOM 390 N GLN A 30 -3.980 5.634 -2.888 1.00 0.00 N ATOM 391 CA GLN A 30 -3.637 5.905 -1.497 1.00 0.00 C ATOM 392 C GLN A 30 -2.395 5.124 -1.081 1.00 0.00 C ATOM 393 O GLN A 30 -1.629 5.567 -0.225 1.00 0.00 O ATOM 394 CB GLN A 30 -4.809 5.549 -0.582 1.00 0.00 C ATOM 395 CG GLN A 30 -4.847 4.082 -0.185 1.00 0.00 C ATOM 396 CD GLN A 30 -3.775 3.723 0.826 1.00 0.00 C ATOM 397 OE1 GLN A 30 -2.962 2.827 0.595 1.00 0.00 O ATOM 398 NE2 GLN A 30 -3.767 4.422 1.955 1.00 0.00 N ATOM 0 H GLN A 30 -4.956 5.380 -3.040 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.423 6.970 -1.402 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.754 6.159 0.319 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.742 5.805 -1.084 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.827 3.847 0.231 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.723 3.465 -1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.459 5.156 2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.069 4.225 2.672 1.00 0.00 H new ATOM 407 N HIS A 31 -2.202 3.959 -1.691 1.00 0.00 N ATOM 408 CA HIS A 31 -1.052 3.116 -1.384 1.00 0.00 C ATOM 409 C HIS A 31 0.173 3.557 -2.178 1.00 0.00 C ATOM 410 O HIS A 31 1.278 3.633 -1.641 1.00 0.00 O ATOM 411 CB HIS A 31 -1.371 1.652 -1.687 1.00 0.00 C ATOM 412 CG HIS A 31 -0.153 0.798 -1.865 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.667 0.431 -0.819 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.380 0.237 -2.975 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.654 -0.317 -1.278 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.503 -0.451 -2.584 1.00 0.00 N ATOM 0 H HIS A 31 -2.827 3.577 -2.401 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.830 3.219 -0.322 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.975 1.245 -0.876 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.976 1.600 -2.592 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.532 0.696 0.157 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.006 0.315 -3.981 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.449 -0.746 -0.687 1.00 0.00 H new ATOM 424 N TRP A 32 -0.031 3.847 -3.458 1.00 0.00 N ATOM 425 CA TRP A 32 1.059 4.280 -4.326 1.00 0.00 C ATOM 426 C TRP A 32 1.873 5.387 -3.666 1.00 0.00 C ATOM 427 O TRP A 32 3.101 5.406 -3.760 1.00 0.00 O ATOM 428 CB TRP A 32 0.507 4.766 -5.667 1.00 0.00 C ATOM 429 CG TRP A 32 0.271 3.659 -6.649 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.360 2.472 -6.409 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.665 3.636 -8.025 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.382 1.712 -7.554 1.00 0.00 N ATOM 433 CE2 TRP A 32 0.239 2.404 -8.560 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.333 4.536 -8.859 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.463 2.052 -9.888 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.555 4.185 -10.177 1.00 0.00 C ATOM 437 CH2 TRP A 32 1.120 2.952 -10.681 1.00 0.00 C ATOM 0 H TRP A 32 -0.940 3.790 -3.918 1.00 0.00 H new ATOM 0 HA TRP A 32 1.715 3.426 -4.499 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.430 5.296 -5.495 1.00 0.00 H new ATOM 0 HB3 TRP A 32 1.204 5.484 -6.100 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.780 2.174 -5.460 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.794 0.783 -7.641 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.670 5.490 -8.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 0.130 1.102 -10.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 2.072 4.873 -10.830 1.00 0.00 H new ATOM 0 HH2 TRP A 32 1.307 2.708 -11.716 1.00 0.00 H new ATOM 448 N ILE A 33 1.183 6.306 -2.999 1.00 0.00 N ATOM 449 CA ILE A 33 1.845 7.415 -2.323 1.00 0.00 C ATOM 450 C ILE A 33 3.105 6.948 -1.603 1.00 0.00 C ATOM 451 O ILE A 33 4.106 7.662 -1.552 1.00 0.00 O ATOM 452 CB ILE A 33 0.908 8.094 -1.306 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.218 8.834 -2.031 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.692 9.049 -0.419 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.365 9.224 -1.126 1.00 0.00 C ATOM 0 H ILE A 33 0.167 6.305 -2.912 1.00 0.00 H new ATOM 0 HA ILE A 33 2.117 8.137 -3.093 1.00 0.00 H new ATOM 0 HB ILE A 33 0.463 7.325 -0.674 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.189 9.732 -2.496 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.598 8.203 -2.835 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.016 9.521 0.294 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.461 8.496 0.121 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.162 9.815 -1.035 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.126 9.744 -1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.798 8.328 -0.681 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.999 9.881 -0.337 1.00 0.00 H new ATOM 467 N THR A 34 3.050 5.740 -1.049 1.00 0.00 N ATOM 468 CA THR A 34 4.186 5.176 -0.332 1.00 0.00 C ATOM 469 C THR A 34 5.423 5.116 -1.222 1.00 0.00 C ATOM 470 O THR A 34 6.523 5.473 -0.799 1.00 0.00 O ATOM 471 CB THR A 34 3.875 3.761 0.190 1.00 0.00 C ATOM 472 OG1 THR A 34 3.515 2.904 -0.900 1.00 0.00 O ATOM 473 CG2 THR A 34 2.744 3.796 1.207 1.00 0.00 C ATOM 0 H THR A 34 2.230 5.134 -1.084 1.00 0.00 H new ATOM 0 HA THR A 34 4.382 5.833 0.515 1.00 0.00 H new ATOM 0 HB THR A 34 4.770 3.373 0.677 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.542 2.911 -1.014 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.542 2.785 1.562 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.031 4.425 2.049 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.847 4.203 0.740 1.00 0.00 H new ATOM 481 N HIS A 35 5.235 4.662 -2.458 1.00 0.00 N ATOM 482 CA HIS A 35 6.336 4.557 -3.409 1.00 0.00 C ATOM 483 C HIS A 35 6.884 5.936 -3.760 1.00 0.00 C ATOM 484 O HIS A 35 8.087 6.105 -3.966 1.00 0.00 O ATOM 485 CB HIS A 35 5.875 3.840 -4.678 1.00 0.00 C ATOM 486 CG HIS A 35 5.278 2.490 -4.420 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.866 1.551 -3.599 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.137 1.925 -4.879 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.113 0.466 -3.566 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.058 0.667 -4.334 1.00 0.00 N ATOM 0 H HIS A 35 4.331 4.361 -2.824 1.00 0.00 H new ATOM 0 HA HIS A 35 7.132 3.977 -2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.140 4.461 -5.190 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.724 3.730 -5.352 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.745 1.675 -3.096 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.422 2.379 -5.549 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.325 -0.433 -3.006 1.00 0.00 H new ATOM 498 N THR A 36 5.995 6.922 -3.829 1.00 0.00 N ATOM 499 CA THR A 36 6.388 8.286 -4.158 1.00 0.00 C ATOM 500 C THR A 36 7.586 8.728 -3.324 1.00 0.00 C ATOM 501 O THR A 36 8.617 9.129 -3.865 1.00 0.00 O ATOM 502 CB THR A 36 5.229 9.275 -3.935 1.00 0.00 C ATOM 503 OG1 THR A 36 4.041 8.788 -4.569 1.00 0.00 O ATOM 504 CG2 THR A 36 5.576 10.650 -4.485 1.00 0.00 C ATOM 0 H THR A 36 4.996 6.801 -3.661 1.00 0.00 H new ATOM 0 HA THR A 36 6.661 8.291 -5.213 1.00 0.00 H new ATOM 0 HB THR A 36 5.058 9.364 -2.862 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.308 9.422 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.742 11.331 -4.316 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.464 11.031 -3.980 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.772 10.575 -5.555 1.00 0.00 H new ATOM 512 N ARG A 37 7.443 8.653 -2.005 1.00 0.00 N ATOM 513 CA ARG A 37 8.514 9.046 -1.097 1.00 0.00 C ATOM 514 C ARG A 37 9.587 7.964 -1.021 1.00 0.00 C ATOM 515 O ARG A 37 10.781 8.258 -1.059 1.00 0.00 O ATOM 516 CB ARG A 37 7.952 9.321 0.299 1.00 0.00 C ATOM 517 CG ARG A 37 7.322 8.103 0.953 1.00 0.00 C ATOM 518 CD ARG A 37 6.472 8.491 2.153 1.00 0.00 C ATOM 519 NE ARG A 37 5.561 7.420 2.548 1.00 0.00 N ATOM 520 CZ ARG A 37 5.951 6.319 3.180 1.00 0.00 C ATOM 521 NH1 ARG A 37 7.229 6.145 3.488 1.00 0.00 N ATOM 522 NH2 ARG A 37 5.062 5.390 3.506 1.00 0.00 N ATOM 0 H ARG A 37 6.596 8.324 -1.541 1.00 0.00 H new ATOM 0 HA ARG A 37 8.969 9.958 -1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.754 9.692 0.938 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.206 10.113 0.232 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.706 7.576 0.225 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.104 7.413 1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.122 8.742 2.991 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.898 9.386 1.916 1.00 0.00 H new ATOM 0 HE ARG A 37 4.571 7.523 2.326 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.915 6.858 3.240 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.526 5.298 3.973 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.078 5.521 3.271 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.362 4.545 3.991 1.00 0.00 H new ATOM 536 N GLU A 38 9.152 6.713 -0.912 1.00 0.00 N ATOM 537 CA GLU A 38 10.076 5.588 -0.829 1.00 0.00 C ATOM 538 C GLU A 38 10.323 4.983 -2.208 1.00 0.00 C ATOM 539 O GLU A 38 9.612 4.075 -2.637 1.00 0.00 O ATOM 540 CB GLU A 38 9.529 4.518 0.119 1.00 0.00 C ATOM 541 CG GLU A 38 10.470 3.342 0.318 1.00 0.00 C ATOM 542 CD GLU A 38 11.660 3.689 1.190 1.00 0.00 C ATOM 543 OE1 GLU A 38 11.469 4.403 2.197 1.00 0.00 O ATOM 544 OE2 GLU A 38 12.782 3.246 0.868 1.00 0.00 O ATOM 0 H GLU A 38 8.166 6.453 -0.879 1.00 0.00 H new ATOM 0 HA GLU A 38 11.024 5.958 -0.439 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.321 4.974 1.087 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.579 4.151 -0.270 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.922 2.515 0.770 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.824 2.997 -0.653 1.00 0.00 H new ATOM 551 N LYS A 39 11.336 5.495 -2.899 1.00 0.00 N ATOM 552 CA LYS A 39 11.679 5.008 -4.229 1.00 0.00 C ATOM 553 C LYS A 39 12.803 3.979 -4.159 1.00 0.00 C ATOM 554 O LYS A 39 13.717 4.078 -3.340 1.00 0.00 O ATOM 555 CB LYS A 39 12.095 6.172 -5.131 1.00 0.00 C ATOM 556 CG LYS A 39 10.964 7.139 -5.437 1.00 0.00 C ATOM 557 CD LYS A 39 11.470 8.380 -6.153 1.00 0.00 C ATOM 558 CE LYS A 39 11.991 9.417 -5.170 1.00 0.00 C ATOM 559 NZ LYS A 39 12.441 10.658 -5.860 1.00 0.00 N ATOM 0 H LYS A 39 11.934 6.248 -2.559 1.00 0.00 H new ATOM 0 HA LYS A 39 10.796 4.528 -4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.909 6.718 -4.654 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.485 5.773 -6.068 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.216 6.642 -6.054 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.471 7.429 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.264 8.103 -6.846 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.665 8.812 -6.747 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.208 9.664 -4.453 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.821 8.995 -4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.789 11.340 -5.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.206 10.427 -6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.643 11.075 -6.381 1.00 0.00 H new ATOM 573 N PRO A 40 12.737 2.967 -5.037 1.00 0.00 N ATOM 574 CA PRO A 40 13.742 1.902 -5.095 1.00 0.00 C ATOM 575 C PRO A 40 15.084 2.400 -5.620 1.00 0.00 C ATOM 576 O PRO A 40 15.252 3.588 -5.895 1.00 0.00 O ATOM 577 CB PRO A 40 13.130 0.889 -6.066 1.00 0.00 C ATOM 578 CG PRO A 40 12.213 1.692 -6.923 1.00 0.00 C ATOM 579 CD PRO A 40 11.676 2.786 -6.042 1.00 0.00 C ATOM 0 HA PRO A 40 13.958 1.491 -4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.899 0.397 -6.662 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.590 0.106 -5.533 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.743 2.106 -7.781 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.405 1.075 -7.315 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.495 3.702 -6.604 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.730 2.503 -5.581 1.00 0.00 H new ATOM 587 N SER A 41 16.037 1.483 -5.758 1.00 0.00 N ATOM 588 CA SER A 41 17.366 1.830 -6.247 1.00 0.00 C ATOM 589 C SER A 41 17.324 2.185 -7.730 1.00 0.00 C ATOM 590 O SER A 41 17.905 3.181 -8.159 1.00 0.00 O ATOM 591 CB SER A 41 18.337 0.670 -6.016 1.00 0.00 C ATOM 592 OG SER A 41 19.536 0.855 -6.749 1.00 0.00 O ATOM 0 H SER A 41 15.913 0.495 -5.538 1.00 0.00 H new ATOM 0 HA SER A 41 17.714 2.702 -5.692 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.566 0.589 -4.953 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.866 -0.267 -6.313 1.00 0.00 H new ATOM 0 HG SER A 41 20.140 0.101 -6.583 1.00 0.00 H new ATOM 598 N GLY A 42 16.630 1.362 -8.510 1.00 0.00 N ATOM 599 CA GLY A 42 16.523 1.605 -9.937 1.00 0.00 C ATOM 600 C GLY A 42 17.689 1.024 -10.712 1.00 0.00 C ATOM 601 O GLY A 42 18.463 1.745 -11.342 1.00 0.00 O ATOM 0 H GLY A 42 16.140 0.531 -8.179 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.593 1.173 -10.307 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.470 2.679 -10.117 1.00 0.00 H new ATOM 605 N PRO A 43 17.827 -0.309 -10.671 1.00 0.00 N ATOM 606 CA PRO A 43 18.906 -1.015 -11.368 1.00 0.00 C ATOM 607 C PRO A 43 18.735 -0.982 -12.883 1.00 0.00 C ATOM 608 O PRO A 43 19.713 -0.896 -13.626 1.00 0.00 O ATOM 609 CB PRO A 43 18.786 -2.450 -10.848 1.00 0.00 C ATOM 610 CG PRO A 43 17.360 -2.586 -10.438 1.00 0.00 C ATOM 611 CD PRO A 43 16.941 -1.230 -9.939 1.00 0.00 C ATOM 0 HA PRO A 43 19.878 -0.560 -11.181 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.047 -3.174 -11.620 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.458 -2.624 -10.008 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.741 -2.901 -11.278 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.248 -3.340 -9.659 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.891 -1.031 -10.151 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.071 -1.141 -8.860 1.00 0.00 H new ATOM 619 N SER A 44 17.487 -1.051 -13.335 1.00 0.00 N ATOM 620 CA SER A 44 17.189 -1.032 -14.763 1.00 0.00 C ATOM 621 C SER A 44 16.296 0.154 -15.115 1.00 0.00 C ATOM 622 O SER A 44 15.129 0.203 -14.727 1.00 0.00 O ATOM 623 CB SER A 44 16.510 -2.338 -15.181 1.00 0.00 C ATOM 624 OG SER A 44 15.338 -2.570 -14.419 1.00 0.00 O ATOM 0 H SER A 44 16.666 -1.121 -12.734 1.00 0.00 H new ATOM 0 HA SER A 44 18.129 -0.930 -15.305 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.257 -2.297 -16.240 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.203 -3.170 -15.051 1.00 0.00 H new ATOM 0 HG SER A 44 14.866 -1.723 -14.278 1.00 0.00 H new ATOM 630 N SER A 45 16.854 1.107 -15.854 1.00 0.00 N ATOM 631 CA SER A 45 16.112 2.296 -16.257 1.00 0.00 C ATOM 632 C SER A 45 15.813 2.268 -17.753 1.00 0.00 C ATOM 633 O SER A 45 16.718 2.369 -18.580 1.00 0.00 O ATOM 634 CB SER A 45 16.900 3.559 -15.906 1.00 0.00 C ATOM 635 OG SER A 45 16.207 4.724 -16.320 1.00 0.00 O ATOM 0 H SER A 45 17.818 1.079 -16.186 1.00 0.00 H new ATOM 0 HA SER A 45 15.166 2.305 -15.715 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.072 3.597 -14.830 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.879 3.525 -16.384 1.00 0.00 H new ATOM 0 HG SER A 45 16.731 5.518 -16.083 1.00 0.00 H new ATOM 641 N GLY A 46 14.534 2.132 -18.092 1.00 0.00 N ATOM 642 CA GLY A 46 14.137 2.093 -19.487 1.00 0.00 C ATOM 643 C GLY A 46 12.749 1.515 -19.680 1.00 0.00 C ATOM 644 O GLY A 46 12.607 0.521 -20.389 1.00 0.00 O ATOM 0 H GLY A 46 13.767 2.048 -17.425 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.167 3.102 -19.898 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.856 1.498 -20.050 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 2.398 -0.607 -4.374 1.00 0.00 ZN