USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 367 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -1.36! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0289 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.18 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.786 2.138 12.881 1.00 0.00 N ATOM 2 CA LYS A 1 -8.494 3.447 12.966 1.00 0.00 C ATOM 3 C LYS A 1 -9.174 3.745 11.629 1.00 0.00 C ATOM 4 O LYS A 1 -8.544 3.755 10.589 1.00 0.00 O ATOM 5 CB LYS A 1 -7.488 4.556 13.284 1.00 0.00 C ATOM 6 CG LYS A 1 -7.811 5.161 14.652 1.00 0.00 C ATOM 7 CD LYS A 1 -8.268 6.610 14.477 1.00 0.00 C ATOM 8 CE LYS A 1 -9.740 6.735 14.874 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.155 8.163 14.797 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.323 1.934 13.790 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.471 1.386 12.665 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.069 2.179 12.129 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.244 3.402 13.755 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.475 4.154 13.282 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.526 5.328 12.515 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.591 4.580 15.143 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.932 5.121 15.295 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.658 7.271 15.092 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.132 6.922 13.442 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.359 6.129 14.212 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.889 6.356 15.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.156 8.249 15.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.572 8.729 15.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.028 8.510 13.825 1.00 0.00 H new ATOM 25 N LYS A 2 -10.454 3.988 11.647 1.00 0.00 N ATOM 26 CA LYS A 2 -11.174 4.286 10.377 1.00 0.00 C ATOM 27 C LYS A 2 -11.335 2.999 9.567 1.00 0.00 C ATOM 28 O LYS A 2 -10.874 1.944 9.956 1.00 0.00 O ATOM 29 CB LYS A 2 -10.375 5.305 9.562 1.00 0.00 C ATOM 30 CG LYS A 2 -11.326 6.359 8.990 1.00 0.00 C ATOM 31 CD LYS A 2 -10.765 7.756 9.265 1.00 0.00 C ATOM 32 CE LYS A 2 -11.832 8.610 9.952 1.00 0.00 C ATOM 33 NZ LYS A 2 -11.422 10.042 9.911 1.00 0.00 N ATOM 0 H LYS A 2 -11.034 3.993 12.486 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.157 4.696 10.606 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.623 5.781 10.192 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.843 4.803 8.754 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.449 6.210 7.917 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.313 6.257 9.441 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.879 7.686 9.896 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.455 8.225 8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.793 8.481 9.454 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.962 8.287 10.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.147 10.624 10.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.514 10.157 10.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.319 10.345 8.922 1.00 0.00 H new ATOM 47 N LYS A 3 -11.989 3.079 8.442 1.00 0.00 N ATOM 48 CA LYS A 3 -12.188 1.873 7.606 1.00 0.00 C ATOM 49 C LYS A 3 -11.024 1.730 6.623 1.00 0.00 C ATOM 50 O LYS A 3 -11.144 1.099 5.592 1.00 0.00 O ATOM 51 CB LYS A 3 -13.502 1.999 6.832 1.00 0.00 C ATOM 52 CG LYS A 3 -13.526 3.334 6.083 1.00 0.00 C ATOM 53 CD LYS A 3 -14.733 3.374 5.143 1.00 0.00 C ATOM 54 CE LYS A 3 -15.156 4.827 4.923 1.00 0.00 C ATOM 55 NZ LYS A 3 -16.269 4.877 3.933 1.00 0.00 N ATOM 0 H LYS A 3 -12.395 3.936 8.067 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.228 0.992 8.246 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.603 1.173 6.128 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.348 1.939 7.517 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.578 4.160 6.793 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.605 3.460 5.514 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -14.482 2.908 4.190 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.559 2.804 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.474 5.271 5.866 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.310 5.413 4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.557 5.865 3.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -15.950 4.469 3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -17.078 4.332 4.293 1.00 0.00 H new ATOM 69 N CYS A 4 -9.900 2.312 6.934 1.00 0.00 N ATOM 70 CA CYS A 4 -8.731 2.214 6.021 1.00 0.00 C ATOM 71 C CYS A 4 -7.540 2.972 6.612 1.00 0.00 C ATOM 72 O CYS A 4 -7.576 3.417 7.742 1.00 0.00 O ATOM 73 CB CYS A 4 -9.105 2.809 4.672 1.00 0.00 C ATOM 74 SG CYS A 4 -9.727 4.493 4.896 1.00 0.00 S ATOM 0 H CYS A 4 -9.741 2.853 7.784 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.452 1.168 5.896 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.236 2.817 4.014 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.864 2.192 4.190 1.00 0.00 H new ATOM 79 N ILE A 5 -6.481 3.116 5.861 1.00 0.00 N ATOM 80 CA ILE A 5 -5.288 3.839 6.389 1.00 0.00 C ATOM 81 C ILE A 5 -4.894 4.970 5.436 1.00 0.00 C ATOM 82 O ILE A 5 -4.359 4.740 4.371 1.00 0.00 O ATOM 83 CB ILE A 5 -4.115 2.866 6.521 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.481 1.755 7.507 1.00 0.00 C ATOM 85 CG2 ILE A 5 -2.885 3.617 7.035 1.00 0.00 C ATOM 86 CD1 ILE A 5 -3.753 0.468 7.119 1.00 0.00 C ATOM 0 H ILE A 5 -6.390 2.765 4.907 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.534 4.258 7.365 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.895 2.429 5.547 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.207 2.049 8.520 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.559 1.591 7.503 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.049 2.924 7.129 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.623 4.409 6.333 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.106 4.054 8.009 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.014 -0.324 7.822 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.049 0.172 6.113 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.676 0.637 7.146 1.00 0.00 H new ATOM 98 N ALA A 6 -5.148 6.192 5.817 1.00 0.00 N ATOM 99 CA ALA A 6 -4.780 7.338 4.944 1.00 0.00 C ATOM 100 C ALA A 6 -3.307 7.686 5.157 1.00 0.00 C ATOM 101 O ALA A 6 -2.813 8.679 4.660 1.00 0.00 O ATOM 102 CB ALA A 6 -5.643 8.547 5.303 1.00 0.00 C ATOM 0 H ALA A 6 -5.596 6.445 6.698 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.944 7.069 3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.375 9.388 4.664 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.694 8.300 5.155 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.476 8.816 6.346 1.00 0.00 H new ATOM 108 N LYS A 7 -2.603 6.880 5.901 1.00 0.00 N ATOM 109 CA LYS A 7 -1.165 7.161 6.159 1.00 0.00 C ATOM 110 C LYS A 7 -0.307 6.549 5.050 1.00 0.00 C ATOM 111 O LYS A 7 -0.124 5.349 4.991 1.00 0.00 O ATOM 112 CB LYS A 7 -0.765 6.542 7.501 1.00 0.00 C ATOM 113 CG LYS A 7 0.203 7.474 8.232 1.00 0.00 C ATOM 114 CD LYS A 7 1.126 6.645 9.127 1.00 0.00 C ATOM 115 CE LYS A 7 1.198 7.281 10.515 1.00 0.00 C ATOM 116 NZ LYS A 7 2.625 7.431 10.915 1.00 0.00 N ATOM 0 H LYS A 7 -2.964 6.035 6.343 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.008 8.239 6.183 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.651 6.371 8.112 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.297 5.571 7.339 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.791 8.043 7.512 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.352 8.195 8.832 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.755 5.623 9.203 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.122 6.590 8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.706 8.254 10.508 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.669 6.662 11.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.677 7.864 11.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.080 6.496 10.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.116 8.038 10.228 1.00 0.00 H new ATOM 130 N ASP A 8 0.233 7.361 4.176 1.00 0.00 N ATOM 131 CA ASP A 8 1.087 6.818 3.089 1.00 0.00 C ATOM 132 C ASP A 8 2.032 5.784 3.691 1.00 0.00 C ATOM 133 O ASP A 8 2.514 5.940 4.795 1.00 0.00 O ATOM 134 CB ASP A 8 1.898 7.952 2.458 1.00 0.00 C ATOM 135 CG ASP A 8 2.804 8.581 3.518 1.00 0.00 C ATOM 136 OD1 ASP A 8 2.622 8.271 4.683 1.00 0.00 O ATOM 137 OD2 ASP A 8 3.663 9.361 3.144 1.00 0.00 O ATOM 0 H ASP A 8 0.117 8.374 4.172 1.00 0.00 H new ATOM 0 HA ASP A 8 0.468 6.357 2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.498 7.569 1.632 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.228 8.705 2.043 1.00 0.00 H new ATOM 142 N TYR A 9 2.282 4.718 2.994 1.00 0.00 N ATOM 143 CA TYR A 9 3.173 3.673 3.559 1.00 0.00 C ATOM 144 C TYR A 9 2.610 3.295 4.924 1.00 0.00 C ATOM 145 O TYR A 9 3.313 3.257 5.915 1.00 0.00 O ATOM 146 CB TYR A 9 4.579 4.246 3.729 1.00 0.00 C ATOM 147 CG TYR A 9 5.428 3.904 2.527 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.218 4.567 1.311 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.433 2.935 2.632 1.00 0.00 C ATOM 150 CE1 TYR A 9 6.012 4.258 0.201 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.226 2.626 1.521 1.00 0.00 C ATOM 152 CZ TYR A 9 7.016 3.288 0.306 1.00 0.00 C ATOM 153 OH TYR A 9 7.801 2.986 -0.788 1.00 0.00 O ATOM 0 H TYR A 9 1.912 4.524 2.064 1.00 0.00 H new ATOM 0 HA TYR A 9 3.224 2.804 2.904 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.527 5.328 3.851 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.037 3.845 4.633 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.444 5.316 1.230 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.596 2.426 3.570 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.850 4.768 -0.737 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.000 1.877 1.601 1.00 0.00 H new ATOM 0 HH TYR A 9 8.449 2.293 -0.544 1.00 0.00 H new ATOM 163 N GLY A 10 1.329 3.055 4.985 1.00 0.00 N ATOM 164 CA GLY A 10 0.693 2.722 6.298 1.00 0.00 C ATOM 165 C GLY A 10 0.543 1.210 6.467 1.00 0.00 C ATOM 166 O GLY A 10 -0.180 0.564 5.739 1.00 0.00 O ATOM 0 H GLY A 10 0.694 3.074 4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.297 3.124 7.111 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.286 3.198 6.363 1.00 0.00 H new ATOM 170 N ARG A 11 1.211 0.649 7.440 1.00 0.00 N ATOM 171 CA ARG A 11 1.106 -0.821 7.680 1.00 0.00 C ATOM 172 C ARG A 11 -0.346 -1.271 7.487 1.00 0.00 C ATOM 173 O ARG A 11 -1.236 -0.844 8.197 1.00 0.00 O ATOM 174 CB ARG A 11 1.544 -1.134 9.112 1.00 0.00 C ATOM 175 CG ARG A 11 3.070 -1.091 9.209 1.00 0.00 C ATOM 176 CD ARG A 11 3.532 -2.015 10.338 1.00 0.00 C ATOM 177 NE ARG A 11 5.014 -1.934 10.476 1.00 0.00 N ATOM 178 CZ ARG A 11 5.712 -3.021 10.671 1.00 0.00 C ATOM 179 NH1 ARG A 11 5.554 -4.046 9.881 1.00 0.00 N ATOM 180 NH2 ARG A 11 6.566 -3.080 11.655 1.00 0.00 N ATOM 0 H ARG A 11 1.828 1.148 8.082 1.00 0.00 H new ATOM 0 HA ARG A 11 1.748 -1.349 6.975 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.106 -0.412 9.802 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.179 -2.118 9.407 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.515 -1.402 8.264 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.405 -0.071 9.398 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.053 -1.729 11.275 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.232 -3.041 10.127 1.00 0.00 H new ATOM 0 HE ARG A 11 5.483 -1.030 10.418 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.886 -3.999 9.112 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.098 -4.895 10.032 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.689 -2.277 12.272 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.111 -3.929 11.807 1.00 0.00 H new ATOM 194 N CYS A 12 -0.595 -2.125 6.531 1.00 0.00 N ATOM 195 CA CYS A 12 -1.989 -2.594 6.297 1.00 0.00 C ATOM 196 C CYS A 12 -2.003 -4.121 6.190 1.00 0.00 C ATOM 197 O CYS A 12 -1.043 -4.784 6.527 1.00 0.00 O ATOM 198 CB CYS A 12 -2.514 -1.989 4.993 1.00 0.00 C ATOM 199 SG CYS A 12 -1.246 -2.136 3.715 1.00 0.00 S ATOM 0 H CYS A 12 0.107 -2.517 5.903 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.623 -2.282 7.127 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.423 -2.503 4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.775 -0.942 5.144 1.00 0.00 H new ATOM 204 N LYS A 13 -3.086 -4.685 5.726 1.00 0.00 N ATOM 205 CA LYS A 13 -3.158 -6.168 5.602 1.00 0.00 C ATOM 206 C LYS A 13 -4.202 -6.547 4.547 1.00 0.00 C ATOM 207 O LYS A 13 -5.245 -5.935 4.443 1.00 0.00 O ATOM 208 CB LYS A 13 -3.557 -6.767 6.952 1.00 0.00 C ATOM 209 CG LYS A 13 -3.612 -8.292 6.839 1.00 0.00 C ATOM 210 CD LYS A 13 -2.665 -8.913 7.867 1.00 0.00 C ATOM 211 CE LYS A 13 -1.338 -9.263 7.193 1.00 0.00 C ATOM 212 NZ LYS A 13 -0.245 -8.449 7.798 1.00 0.00 N ATOM 0 H LYS A 13 -3.922 -4.183 5.428 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.185 -6.556 5.301 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.839 -6.474 7.718 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.528 -6.380 7.261 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.630 -8.643 7.007 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.329 -8.603 5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.495 -8.216 8.688 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.114 -9.809 8.296 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.125 -10.325 7.314 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.400 -9.070 6.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.658 -8.686 7.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.448 -7.438 7.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.182 -8.654 8.816 1.00 0.00 H new ATOM 226 N TRP A 14 -3.928 -7.559 3.769 1.00 0.00 N ATOM 227 CA TRP A 14 -4.904 -7.987 2.724 1.00 0.00 C ATOM 228 C TRP A 14 -6.168 -8.508 3.396 1.00 0.00 C ATOM 229 O TRP A 14 -7.187 -8.713 2.768 1.00 0.00 O ATOM 230 CB TRP A 14 -4.282 -9.091 1.878 1.00 0.00 C ATOM 231 CG TRP A 14 -2.928 -8.655 1.428 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.416 -7.412 1.587 1.00 0.00 C ATOM 233 CD2 TRP A 14 -1.902 -9.428 0.753 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.155 -7.380 1.049 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.792 -8.590 0.526 1.00 0.00 C ATOM 236 CE3 TRP A 14 -1.828 -10.758 0.319 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.350 -9.039 -0.104 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -0.668 -11.228 -0.324 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.422 -10.367 -0.536 1.00 0.00 C ATOM 0 H TRP A 14 -3.070 -8.109 3.811 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.157 -7.139 2.087 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.208 -10.012 2.456 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.914 -9.306 1.016 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.918 -6.581 2.060 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.559 -6.552 1.040 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.663 -11.424 0.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.183 -8.370 -0.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.615 -12.254 -0.656 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.311 -10.729 -1.030 1.00 0.00 H new ATOM 250 N GLY A 15 -6.100 -8.717 4.671 1.00 0.00 N ATOM 251 CA GLY A 15 -7.286 -9.223 5.415 1.00 0.00 C ATOM 252 C GLY A 15 -7.581 -8.294 6.593 1.00 0.00 C ATOM 253 O GLY A 15 -8.113 -8.709 7.604 1.00 0.00 O ATOM 0 H GLY A 15 -5.269 -8.559 5.240 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.150 -9.274 4.753 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.099 -10.235 5.774 1.00 0.00 H new ATOM 257 N GLY A 16 -7.241 -7.039 6.473 1.00 0.00 N ATOM 258 CA GLY A 16 -7.505 -6.088 7.588 1.00 0.00 C ATOM 259 C GLY A 16 -7.810 -4.700 7.021 1.00 0.00 C ATOM 260 O GLY A 16 -8.734 -4.521 6.251 1.00 0.00 O ATOM 0 H GLY A 16 -6.793 -6.633 5.652 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.345 -6.439 8.187 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.640 -6.039 8.250 1.00 0.00 H new ATOM 264 N THR A 17 -7.042 -3.717 7.399 1.00 0.00 N ATOM 265 CA THR A 17 -7.280 -2.338 6.892 1.00 0.00 C ATOM 266 C THR A 17 -6.476 -2.118 5.603 1.00 0.00 C ATOM 267 O THR A 17 -5.267 -2.226 5.611 1.00 0.00 O ATOM 268 CB THR A 17 -6.824 -1.336 7.948 1.00 0.00 C ATOM 269 OG1 THR A 17 -6.645 -2.009 9.190 1.00 0.00 O ATOM 270 CG2 THR A 17 -7.873 -0.232 8.100 1.00 0.00 C ATOM 0 H THR A 17 -6.255 -3.811 8.041 1.00 0.00 H new ATOM 0 HA THR A 17 -8.341 -2.202 6.683 1.00 0.00 H new ATOM 0 HB THR A 17 -5.879 -0.887 7.641 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.350 -1.368 9.870 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.543 0.482 8.855 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.002 0.281 7.147 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.822 -0.672 8.406 1.00 0.00 H new ATOM 278 N PRO A 18 -7.167 -1.814 4.530 1.00 0.00 N ATOM 279 CA PRO A 18 -6.526 -1.573 3.226 1.00 0.00 C ATOM 280 C PRO A 18 -5.899 -0.166 3.209 1.00 0.00 C ATOM 281 O PRO A 18 -5.006 0.121 3.981 1.00 0.00 O ATOM 282 CB PRO A 18 -7.687 -1.719 2.231 1.00 0.00 C ATOM 283 CG PRO A 18 -8.982 -1.449 3.032 1.00 0.00 C ATOM 284 CD PRO A 18 -8.639 -1.683 4.515 1.00 0.00 C ATOM 0 HA PRO A 18 -5.709 -2.255 2.990 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.585 -1.012 1.408 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.701 -2.717 1.794 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.331 -0.429 2.871 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.783 -2.115 2.710 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.971 -0.852 5.137 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.123 -2.581 4.899 1.00 0.00 H new ATOM 292 N CYS A 19 -6.360 0.720 2.364 1.00 0.00 N ATOM 293 CA CYS A 19 -5.796 2.085 2.326 1.00 0.00 C ATOM 294 C CYS A 19 -6.958 3.058 2.135 1.00 0.00 C ATOM 295 O CYS A 19 -7.991 2.715 1.596 1.00 0.00 O ATOM 296 CB CYS A 19 -4.806 2.228 1.160 1.00 0.00 C ATOM 297 SG CYS A 19 -4.063 0.622 0.749 1.00 0.00 S ATOM 0 H CYS A 19 -7.111 0.546 1.696 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.259 2.294 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.320 2.631 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.024 2.939 1.426 1.00 0.00 H new ATOM 302 N CYS A 20 -6.797 4.259 2.581 1.00 0.00 N ATOM 303 CA CYS A 20 -7.879 5.268 2.448 1.00 0.00 C ATOM 304 C CYS A 20 -7.744 5.970 1.113 1.00 0.00 C ATOM 305 O CYS A 20 -8.484 5.727 0.180 1.00 0.00 O ATOM 306 CB CYS A 20 -7.731 6.324 3.543 1.00 0.00 C ATOM 307 SG CYS A 20 -8.059 5.595 5.167 1.00 0.00 S ATOM 0 H CYS A 20 -5.951 4.595 3.040 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.844 4.767 2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.725 6.742 3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.422 7.147 3.360 1.00 0.00 H new ATOM 312 N ARG A 21 -6.809 6.868 1.041 1.00 0.00 N ATOM 313 CA ARG A 21 -6.599 7.643 -0.197 1.00 0.00 C ATOM 314 C ARG A 21 -6.798 6.759 -1.433 1.00 0.00 C ATOM 315 O ARG A 21 -7.168 7.230 -2.489 1.00 0.00 O ATOM 316 CB ARG A 21 -5.185 8.228 -0.208 1.00 0.00 C ATOM 317 CG ARG A 21 -5.249 9.698 -0.631 1.00 0.00 C ATOM 318 CD ARG A 21 -3.902 10.369 -0.354 1.00 0.00 C ATOM 319 NE ARG A 21 -3.844 11.677 -1.067 1.00 0.00 N ATOM 320 CZ ARG A 21 -4.633 12.653 -0.707 1.00 0.00 C ATOM 321 NH1 ARG A 21 -4.258 13.482 0.229 1.00 0.00 N ATOM 322 NH2 ARG A 21 -5.796 12.798 -1.281 1.00 0.00 N ATOM 0 H ARG A 21 -6.172 7.099 1.804 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.330 8.451 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.736 8.142 0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.552 7.667 -0.896 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.493 9.772 -1.691 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.041 10.210 -0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.772 10.520 0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.087 9.725 -0.686 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.188 11.809 -1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.350 13.367 0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.873 14.245 0.511 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.089 12.149 -2.011 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.412 13.561 -0.999 1.00 0.00 H new ATOM 336 N GLY A 22 -6.547 5.486 -1.313 1.00 0.00 N ATOM 337 CA GLY A 22 -6.714 4.581 -2.487 1.00 0.00 C ATOM 338 C GLY A 22 -5.362 3.959 -2.830 1.00 0.00 C ATOM 339 O GLY A 22 -5.050 3.711 -3.977 1.00 0.00 O ATOM 0 H GLY A 22 -6.234 5.032 -0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.441 3.801 -2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.100 5.138 -3.341 1.00 0.00 H new ATOM 343 N ARG A 23 -4.556 3.712 -1.835 1.00 0.00 N ATOM 344 CA ARG A 23 -3.217 3.112 -2.081 1.00 0.00 C ATOM 345 C ARG A 23 -3.360 1.607 -2.295 1.00 0.00 C ATOM 346 O ARG A 23 -4.451 1.072 -2.319 1.00 0.00 O ATOM 347 CB ARG A 23 -2.329 3.361 -0.860 1.00 0.00 C ATOM 348 CG ARG A 23 -2.206 4.864 -0.616 1.00 0.00 C ATOM 349 CD ARG A 23 -1.082 5.127 0.387 1.00 0.00 C ATOM 350 NE ARG A 23 -1.003 6.587 0.669 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.017 7.198 1.215 1.00 0.00 C ATOM 352 NH1 ARG A 23 -2.789 6.559 2.049 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.261 8.448 0.927 1.00 0.00 N ATOM 0 H ARG A 23 -4.770 3.902 -0.856 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.772 3.564 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.754 2.873 0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.342 2.926 -1.020 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.999 5.380 -1.554 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.148 5.260 -0.235 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.267 4.577 1.310 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.132 4.771 -0.012 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.158 7.108 0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.599 5.582 2.274 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.583 7.036 2.477 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.658 8.948 0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.055 8.924 1.355 1.00 0.00 H new ATOM 367 N GLY A 24 -2.263 0.917 -2.443 1.00 0.00 N ATOM 368 CA GLY A 24 -2.330 -0.556 -2.644 1.00 0.00 C ATOM 369 C GLY A 24 -1.522 -1.245 -1.552 1.00 0.00 C ATOM 370 O GLY A 24 -0.327 -1.059 -1.431 1.00 0.00 O ATOM 0 H GLY A 24 -1.322 1.311 -2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.366 -0.893 -2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.937 -0.820 -3.626 1.00 0.00 H new ATOM 374 N CYS A 25 -2.170 -2.036 -0.752 1.00 0.00 N ATOM 375 CA CYS A 25 -1.450 -2.741 0.345 1.00 0.00 C ATOM 376 C CYS A 25 -0.512 -3.788 -0.252 1.00 0.00 C ATOM 377 O CYS A 25 -0.914 -4.888 -0.576 1.00 0.00 O ATOM 378 CB CYS A 25 -2.460 -3.420 1.264 1.00 0.00 C ATOM 379 SG CYS A 25 -1.647 -3.895 2.809 1.00 0.00 S ATOM 0 H CYS A 25 -3.170 -2.228 -0.808 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.868 -2.021 0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.291 -2.745 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.878 -4.300 0.775 1.00 0.00 H new ATOM 384 N ILE A 26 0.734 -3.450 -0.399 1.00 0.00 N ATOM 385 CA ILE A 26 1.709 -4.410 -0.975 1.00 0.00 C ATOM 386 C ILE A 26 2.640 -4.900 0.143 1.00 0.00 C ATOM 387 O ILE A 26 3.142 -4.122 0.929 1.00 0.00 O ATOM 388 CB ILE A 26 2.495 -3.696 -2.092 1.00 0.00 C ATOM 389 CG1 ILE A 26 1.992 -4.187 -3.450 1.00 0.00 C ATOM 390 CG2 ILE A 26 3.997 -3.973 -1.983 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.473 -4.019 -3.523 1.00 0.00 C ATOM 0 H ILE A 26 1.122 -2.542 -0.143 1.00 0.00 H new ATOM 0 HA ILE A 26 1.205 -5.276 -1.404 1.00 0.00 H new ATOM 0 HB ILE A 26 2.337 -2.622 -1.990 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.470 -3.624 -4.252 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.260 -5.234 -3.592 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.522 -3.455 -2.786 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.364 -3.617 -1.020 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.176 -5.045 -2.065 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.114 -4.369 -4.491 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.004 -4.601 -2.730 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.217 -2.967 -3.400 1.00 0.00 H new ATOM 403 N CYS A 27 2.875 -6.182 0.216 1.00 0.00 N ATOM 404 CA CYS A 27 3.772 -6.713 1.279 1.00 0.00 C ATOM 405 C CYS A 27 5.092 -7.166 0.654 1.00 0.00 C ATOM 406 O CYS A 27 5.368 -6.899 -0.499 1.00 0.00 O ATOM 407 CB CYS A 27 3.103 -7.905 1.967 1.00 0.00 C ATOM 408 SG CYS A 27 1.377 -7.502 2.328 1.00 0.00 S ATOM 0 H CYS A 27 2.485 -6.883 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 27 3.964 -5.930 2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.156 -8.785 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.631 -8.150 2.889 1.00 0.00 H new ATOM 413 N SER A 28 5.907 -7.851 1.406 1.00 0.00 N ATOM 414 CA SER A 28 7.210 -8.325 0.861 1.00 0.00 C ATOM 415 C SER A 28 7.041 -9.733 0.289 1.00 0.00 C ATOM 416 O SER A 28 7.981 -10.496 0.206 1.00 0.00 O ATOM 417 CB SER A 28 8.245 -8.358 1.981 1.00 0.00 C ATOM 418 OG SER A 28 9.206 -7.333 1.762 1.00 0.00 O ATOM 0 H SER A 28 5.727 -8.104 2.378 1.00 0.00 H new ATOM 0 HA SER A 28 7.542 -7.648 0.074 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.758 -8.216 2.946 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.735 -9.331 2.011 1.00 0.00 H new ATOM 0 HG SER A 28 9.872 -7.350 2.481 1.00 0.00 H new ATOM 424 N ILE A 29 5.847 -10.074 -0.111 1.00 0.00 N ATOM 425 CA ILE A 29 5.592 -11.416 -0.685 1.00 0.00 C ATOM 426 C ILE A 29 5.708 -12.488 0.407 1.00 0.00 C ATOM 427 O ILE A 29 5.820 -13.665 0.125 1.00 0.00 O ATOM 428 CB ILE A 29 6.576 -11.660 -1.830 1.00 0.00 C ATOM 429 CG1 ILE A 29 5.815 -12.294 -2.990 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.732 -12.574 -1.400 1.00 0.00 C ATOM 431 CD1 ILE A 29 6.802 -12.843 -4.022 1.00 0.00 C ATOM 0 H ILE A 29 5.028 -9.467 -0.062 1.00 0.00 H new ATOM 0 HA ILE A 29 4.579 -11.470 -1.083 1.00 0.00 H new ATOM 0 HB ILE A 29 7.012 -10.707 -2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.176 -13.097 -2.622 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.162 -11.555 -3.455 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.410 -12.724 -2.241 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.274 -12.112 -0.575 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.334 -13.537 -1.079 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.252 -13.294 -4.848 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.422 -12.030 -4.400 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.436 -13.596 -3.554 1.00 0.00 H new ATOM 443 N MET A 30 5.684 -12.089 1.649 1.00 0.00 N ATOM 444 CA MET A 30 5.792 -13.082 2.753 1.00 0.00 C ATOM 445 C MET A 30 4.662 -12.853 3.760 1.00 0.00 C ATOM 446 O MET A 30 4.736 -13.274 4.897 1.00 0.00 O ATOM 447 CB MET A 30 7.138 -12.909 3.458 1.00 0.00 C ATOM 448 CG MET A 30 8.268 -12.970 2.429 1.00 0.00 C ATOM 449 SD MET A 30 9.775 -13.586 3.223 1.00 0.00 S ATOM 450 CE MET A 30 10.763 -12.080 3.036 1.00 0.00 C ATOM 0 H MET A 30 5.594 -11.117 1.946 1.00 0.00 H new ATOM 0 HA MET A 30 5.717 -14.090 2.344 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.164 -11.955 3.985 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.271 -13.691 4.206 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.987 -13.623 1.603 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.445 -11.980 2.008 1.00 0.00 H new ATOM 0 HE1 MET A 30 11.752 -12.238 3.466 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.862 -11.839 1.978 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.271 -11.256 3.552 1.00 0.00 H new ATOM 460 N GLY A 31 3.615 -12.187 3.352 1.00 0.00 N ATOM 461 CA GLY A 31 2.485 -11.933 4.290 1.00 0.00 C ATOM 462 C GLY A 31 2.972 -11.062 5.450 1.00 0.00 C ATOM 463 O GLY A 31 2.313 -10.934 6.462 1.00 0.00 O ATOM 0 H GLY A 31 3.494 -11.809 2.412 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.668 -11.437 3.766 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.094 -12.877 4.669 1.00 0.00 H new ATOM 467 N THR A 32 4.123 -10.462 5.311 1.00 0.00 N ATOM 468 CA THR A 32 4.652 -9.601 6.405 1.00 0.00 C ATOM 469 C THR A 32 5.038 -8.232 5.840 1.00 0.00 C ATOM 470 O THR A 32 4.981 -8.002 4.648 1.00 0.00 O ATOM 471 CB THR A 32 5.886 -10.264 7.021 1.00 0.00 C ATOM 472 OG1 THR A 32 6.331 -11.312 6.171 1.00 0.00 O ATOM 473 CG2 THR A 32 5.531 -10.835 8.395 1.00 0.00 C ATOM 0 H THR A 32 4.719 -10.531 4.486 1.00 0.00 H new ATOM 0 HA THR A 32 3.885 -9.474 7.169 1.00 0.00 H new ATOM 0 HB THR A 32 6.678 -9.524 7.133 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.122 -11.737 6.563 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.411 -11.307 8.832 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.190 -10.030 9.046 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.738 -11.576 8.288 1.00 0.00 H new ATOM 481 N ASN A 33 5.433 -7.322 6.688 1.00 0.00 N ATOM 482 CA ASN A 33 5.826 -5.968 6.202 1.00 0.00 C ATOM 483 C ASN A 33 4.754 -5.430 5.250 1.00 0.00 C ATOM 484 O ASN A 33 5.051 -4.745 4.292 1.00 0.00 O ATOM 485 CB ASN A 33 7.164 -6.060 5.466 1.00 0.00 C ATOM 486 CG ASN A 33 8.293 -6.228 6.483 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.368 -7.230 7.165 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.180 -5.280 6.618 1.00 0.00 N ATOM 0 H ASN A 33 5.501 -7.457 7.697 1.00 0.00 H new ATOM 0 HA ASN A 33 5.923 -5.293 7.052 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.154 -6.903 4.775 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.327 -5.161 4.871 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.935 -5.381 7.296 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.118 -4.438 6.046 1.00 0.00 H new ATOM 495 N CYS A 34 3.510 -5.733 5.505 1.00 0.00 N ATOM 496 CA CYS A 34 2.426 -5.234 4.612 1.00 0.00 C ATOM 497 C CYS A 34 2.223 -3.734 4.844 1.00 0.00 C ATOM 498 O CYS A 34 2.099 -3.282 5.965 1.00 0.00 O ATOM 499 CB CYS A 34 1.123 -5.973 4.924 1.00 0.00 C ATOM 500 SG CYS A 34 1.240 -7.681 4.336 1.00 0.00 S ATOM 0 H CYS A 34 3.198 -6.303 6.291 1.00 0.00 H new ATOM 0 HA CYS A 34 2.705 -5.410 3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.933 -5.959 5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.283 -5.469 4.445 1.00 0.00 H new ATOM 505 N GLU A 35 2.181 -2.959 3.793 1.00 0.00 N ATOM 506 CA GLU A 35 1.979 -1.497 3.955 1.00 0.00 C ATOM 507 C GLU A 35 1.272 -0.930 2.721 1.00 0.00 C ATOM 508 O GLU A 35 1.439 -1.413 1.618 1.00 0.00 O ATOM 509 CB GLU A 35 3.331 -0.800 4.133 1.00 0.00 C ATOM 510 CG GLU A 35 3.962 -1.224 5.461 1.00 0.00 C ATOM 511 CD GLU A 35 5.417 -0.752 5.509 1.00 0.00 C ATOM 512 OE1 GLU A 35 5.696 0.300 4.957 1.00 0.00 O ATOM 513 OE2 GLU A 35 6.227 -1.450 6.096 1.00 0.00 O ATOM 0 H GLU A 35 2.278 -3.279 2.830 1.00 0.00 H new ATOM 0 HA GLU A 35 1.364 -1.321 4.837 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.994 -1.056 3.307 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.198 0.282 4.112 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.403 -0.798 6.294 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.916 -2.308 5.568 1.00 0.00 H new ATOM 520 N CYS A 36 0.485 0.096 2.903 1.00 0.00 N ATOM 521 CA CYS A 36 -0.235 0.708 1.752 1.00 0.00 C ATOM 522 C CYS A 36 0.669 1.751 1.107 1.00 0.00 C ATOM 523 O CYS A 36 1.055 2.722 1.737 1.00 0.00 O ATOM 524 CB CYS A 36 -1.520 1.388 2.239 1.00 0.00 C ATOM 525 SG CYS A 36 -2.863 0.175 2.315 1.00 0.00 S ATOM 0 H CYS A 36 0.310 0.538 3.805 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.493 -0.067 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.359 1.829 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.790 2.202 1.566 1.00 0.00 H new ATOM 530 N LYS A 37 1.010 1.553 -0.138 1.00 0.00 N ATOM 531 CA LYS A 37 1.892 2.523 -0.846 1.00 0.00 C ATOM 532 C LYS A 37 1.048 3.370 -1.805 1.00 0.00 C ATOM 533 O LYS A 37 0.156 2.859 -2.453 1.00 0.00 O ATOM 534 CB LYS A 37 2.943 1.755 -1.644 1.00 0.00 C ATOM 535 CG LYS A 37 4.193 1.550 -0.788 1.00 0.00 C ATOM 536 CD LYS A 37 5.411 1.388 -1.700 1.00 0.00 C ATOM 537 CE LYS A 37 6.227 0.173 -1.256 1.00 0.00 C ATOM 538 NZ LYS A 37 7.004 -0.352 -2.415 1.00 0.00 N ATOM 0 H LYS A 37 0.713 0.754 -0.698 1.00 0.00 H new ATOM 0 HA LYS A 37 2.382 3.172 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.543 0.791 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.198 2.304 -2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.334 2.401 -0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.076 0.668 -0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.090 1.265 -2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.028 2.286 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.903 0.451 -0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.565 -0.601 -0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.560 -1.178 -2.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.350 -0.632 -3.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.646 0.387 -2.766 1.00 0.00 H new ATOM 552 N PRO A 38 1.353 4.641 -1.870 1.00 0.00 N ATOM 553 CA PRO A 38 0.632 5.583 -2.740 1.00 0.00 C ATOM 554 C PRO A 38 1.060 5.409 -4.199 1.00 0.00 C ATOM 555 O PRO A 38 1.959 4.652 -4.509 1.00 0.00 O ATOM 556 CB PRO A 38 1.046 6.958 -2.209 1.00 0.00 C ATOM 557 CG PRO A 38 2.382 6.748 -1.462 1.00 0.00 C ATOM 558 CD PRO A 38 2.444 5.254 -1.091 1.00 0.00 C ATOM 0 HA PRO A 38 -0.448 5.433 -2.724 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.164 7.671 -3.025 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.286 7.362 -1.541 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.227 7.027 -2.092 1.00 0.00 H new ATOM 0 HG3 PRO A 38 2.430 7.372 -0.570 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.410 4.820 -1.349 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.302 5.103 -0.021 1.00 0.00 H new ATOM 566 N ARG A 39 0.418 6.105 -5.099 1.00 0.00 N ATOM 567 CA ARG A 39 0.782 5.983 -6.538 1.00 0.00 C ATOM 568 C ARG A 39 1.863 7.011 -6.882 1.00 0.00 C ATOM 569 O ARG A 39 1.738 7.765 -7.827 1.00 0.00 O ATOM 570 CB ARG A 39 -0.459 6.239 -7.398 1.00 0.00 C ATOM 571 CG ARG A 39 -0.302 5.529 -8.744 1.00 0.00 C ATOM 572 CD ARG A 39 -1.287 6.124 -9.752 1.00 0.00 C ATOM 573 NE ARG A 39 -0.698 7.352 -10.356 1.00 0.00 N ATOM 574 CZ ARG A 39 -0.234 7.320 -11.575 1.00 0.00 C ATOM 575 NH1 ARG A 39 0.323 6.231 -12.031 1.00 0.00 N ATOM 576 NH2 ARG A 39 -0.325 8.374 -12.339 1.00 0.00 N ATOM 0 H ARG A 39 -0.344 6.753 -4.898 1.00 0.00 H new ATOM 0 HA ARG A 39 1.162 4.980 -6.734 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.351 5.877 -6.886 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.593 7.310 -7.553 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.719 5.639 -9.109 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.485 4.461 -8.627 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.512 5.395 -10.530 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.229 6.364 -9.258 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.658 8.217 -9.817 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.395 5.407 -11.435 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.686 6.204 -12.984 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.760 9.226 -11.984 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.039 8.346 -13.292 1.00 0.00 H new ATOM 590 N LEU A 40 2.925 7.045 -6.125 1.00 0.00 N ATOM 591 CA LEU A 40 4.015 8.021 -6.411 1.00 0.00 C ATOM 592 C LEU A 40 5.184 7.295 -7.079 1.00 0.00 C ATOM 593 O LEU A 40 6.130 7.907 -7.533 1.00 0.00 O ATOM 594 CB LEU A 40 4.491 8.655 -5.103 1.00 0.00 C ATOM 595 CG LEU A 40 5.274 9.933 -5.413 1.00 0.00 C ATOM 596 CD1 LEU A 40 4.821 11.049 -4.473 1.00 0.00 C ATOM 597 CD2 LEU A 40 6.769 9.677 -5.215 1.00 0.00 C ATOM 0 H LEU A 40 3.085 6.439 -5.320 1.00 0.00 H new ATOM 0 HA LEU A 40 3.640 8.799 -7.076 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.637 8.884 -4.465 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.120 7.954 -4.554 1.00 0.00 H new ATOM 0 HG LEU A 40 5.089 10.229 -6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.379 11.959 -4.694 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.756 11.233 -4.613 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.005 10.752 -3.440 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.326 10.587 -5.436 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.954 9.380 -4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.094 8.881 -5.885 1.00 0.00 H new ATOM 609 N ILE A 41 5.126 5.993 -7.141 1.00 0.00 N ATOM 610 CA ILE A 41 6.225 5.224 -7.774 1.00 0.00 C ATOM 611 C ILE A 41 5.629 4.230 -8.770 1.00 0.00 C ATOM 612 O ILE A 41 5.627 3.037 -8.544 1.00 0.00 O ATOM 613 CB ILE A 41 6.998 4.467 -6.697 1.00 0.00 C ATOM 614 CG1 ILE A 41 7.664 5.466 -5.747 1.00 0.00 C ATOM 615 CG2 ILE A 41 8.069 3.600 -7.354 1.00 0.00 C ATOM 616 CD1 ILE A 41 7.278 5.133 -4.305 1.00 0.00 C ATOM 0 H ILE A 41 4.358 5.429 -6.777 1.00 0.00 H new ATOM 0 HA ILE A 41 6.901 5.903 -8.294 1.00 0.00 H new ATOM 0 HB ILE A 41 6.311 3.834 -6.135 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.747 5.428 -5.863 1.00 0.00 H new ATOM 0 HG13 ILE A 41 7.353 6.481 -5.993 1.00 0.00 H new ATOM 0 HG21 ILE A 41 8.621 3.059 -6.585 1.00 0.00 H new ATOM 0 HG22 ILE A 41 7.596 2.888 -8.030 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.755 4.233 -7.916 1.00 0.00 H new ATOM 0 HD11 ILE A 41 7.752 5.844 -3.628 1.00 0.00 H new ATOM 0 HD12 ILE A 41 6.195 5.194 -4.195 1.00 0.00 H new ATOM 0 HD13 ILE A 41 7.611 4.124 -4.063 1.00 0.00 H new ATOM 628 N MET A 42 5.116 4.717 -9.865 1.00 0.00 N ATOM 629 CA MET A 42 4.513 3.807 -10.881 1.00 0.00 C ATOM 630 C MET A 42 5.516 2.710 -11.248 1.00 0.00 C ATOM 631 O MET A 42 6.539 2.555 -10.612 1.00 0.00 O ATOM 632 CB MET A 42 4.155 4.609 -12.134 1.00 0.00 C ATOM 633 CG MET A 42 5.373 5.412 -12.590 1.00 0.00 C ATOM 634 SD MET A 42 5.258 5.730 -14.368 1.00 0.00 S ATOM 635 CE MET A 42 6.522 7.022 -14.451 1.00 0.00 C ATOM 0 H MET A 42 5.088 5.709 -10.102 1.00 0.00 H new ATOM 0 HA MET A 42 3.612 3.351 -10.469 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.831 3.937 -12.929 1.00 0.00 H new ATOM 0 HB3 MET A 42 3.322 5.280 -11.924 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.425 6.354 -12.044 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.288 4.863 -12.367 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.619 7.371 -15.479 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.233 7.856 -13.811 1.00 0.00 H new ATOM 0 HE3 MET A 42 7.477 6.619 -14.113 1.00 0.00 H new ATOM 645 N GLU A 43 5.237 1.954 -12.277 1.00 0.00 N ATOM 646 CA GLU A 43 6.175 0.877 -12.687 1.00 0.00 C ATOM 647 C GLU A 43 6.682 0.141 -11.443 1.00 0.00 C ATOM 648 O GLU A 43 6.025 0.112 -10.420 1.00 0.00 O ATOM 649 CB GLU A 43 7.345 1.508 -13.435 1.00 0.00 C ATOM 650 CG GLU A 43 7.479 0.861 -14.813 1.00 0.00 C ATOM 651 CD GLU A 43 8.146 1.845 -15.776 1.00 0.00 C ATOM 652 OE1 GLU A 43 7.615 2.930 -15.945 1.00 0.00 O ATOM 653 OE2 GLU A 43 9.178 1.497 -16.327 1.00 0.00 O ATOM 0 H GLU A 43 4.397 2.039 -12.850 1.00 0.00 H new ATOM 0 HA GLU A 43 5.668 0.163 -13.336 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.187 2.581 -13.540 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.267 1.375 -12.868 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.070 -0.052 -14.742 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.497 0.576 -15.190 1.00 0.00 H new ATOM 660 N GLY A 44 7.845 -0.448 -11.511 1.00 0.00 N ATOM 661 CA GLY A 44 8.380 -1.166 -10.326 1.00 0.00 C ATOM 662 C GLY A 44 9.888 -0.963 -10.281 1.00 0.00 C ATOM 663 O GLY A 44 10.621 -1.752 -10.821 1.00 0.00 O ATOM 0 H GLY A 44 8.445 -0.461 -12.336 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.919 -0.788 -9.414 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.142 -2.228 -10.387 1.00 0.00 H new ATOM 667 N LEU A 45 10.321 0.102 -9.641 1.00 0.00 N ATOM 668 CA LEU A 45 11.776 0.457 -9.512 1.00 0.00 C ATOM 669 C LEU A 45 12.651 -0.382 -10.437 1.00 0.00 C ATOM 670 O LEU A 45 13.202 0.103 -11.406 1.00 0.00 O ATOM 671 CB LEU A 45 12.219 0.227 -8.066 1.00 0.00 C ATOM 672 CG LEU A 45 13.348 1.199 -7.716 1.00 0.00 C ATOM 673 CD1 LEU A 45 12.942 2.036 -6.503 1.00 0.00 C ATOM 674 CD2 LEU A 45 14.617 0.408 -7.386 1.00 0.00 C ATOM 0 H LEU A 45 9.697 0.767 -9.184 1.00 0.00 H new ATOM 0 HA LEU A 45 11.893 1.503 -9.794 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.377 0.372 -7.389 1.00 0.00 H new ATOM 0 HB3 LEU A 45 12.557 -0.801 -7.937 1.00 0.00 H new ATOM 0 HG LEU A 45 13.538 1.856 -8.565 1.00 0.00 H new ATOM 0 HD11 LEU A 45 13.746 2.729 -6.253 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.038 2.598 -6.735 1.00 0.00 H new ATOM 0 HD13 LEU A 45 12.753 1.379 -5.654 1.00 0.00 H new ATOM 0 HD21 LEU A 45 15.422 1.099 -7.137 1.00 0.00 H new ATOM 0 HD22 LEU A 45 14.426 -0.248 -6.537 1.00 0.00 H new ATOM 0 HD23 LEU A 45 14.907 -0.191 -8.249 1.00 0.00 H new ATOM 686 N GLY A 46 12.779 -1.635 -10.140 1.00 0.00 N ATOM 687 CA GLY A 46 13.618 -2.526 -10.990 1.00 0.00 C ATOM 688 C GLY A 46 12.739 -3.290 -11.987 1.00 0.00 C ATOM 689 O GLY A 46 12.873 -4.485 -12.134 1.00 0.00 O ATOM 0 H GLY A 46 12.338 -2.090 -9.341 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.360 -1.935 -11.527 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.165 -3.230 -10.362 1.00 0.00 H new ATOM 693 N LEU A 47 11.859 -2.603 -12.680 1.00 0.00 N ATOM 694 CA LEU A 47 10.972 -3.263 -13.683 1.00 0.00 C ATOM 695 C LEU A 47 10.582 -4.682 -13.232 1.00 0.00 C ATOM 696 O LEU A 47 9.549 -4.878 -12.623 1.00 0.00 O ATOM 697 CB LEU A 47 11.704 -3.298 -15.023 1.00 0.00 C ATOM 698 CG LEU A 47 10.791 -2.749 -16.120 1.00 0.00 C ATOM 699 CD1 LEU A 47 9.522 -3.597 -16.203 1.00 0.00 C ATOM 700 CD2 LEU A 47 10.416 -1.303 -15.790 1.00 0.00 C ATOM 0 H LEU A 47 11.719 -1.597 -12.588 1.00 0.00 H new ATOM 0 HA LEU A 47 10.047 -2.696 -13.782 1.00 0.00 H new ATOM 0 HB2 LEU A 47 12.617 -2.706 -14.966 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.001 -4.320 -15.260 1.00 0.00 H new ATOM 0 HG LEU A 47 11.312 -2.783 -17.077 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.872 -3.204 -16.985 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.788 -4.628 -16.436 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.999 -3.564 -15.247 1.00 0.00 H new ATOM 0 HD21 LEU A 47 9.765 -0.909 -16.570 1.00 0.00 H new ATOM 0 HD22 LEU A 47 9.895 -1.272 -14.833 1.00 0.00 H new ATOM 0 HD23 LEU A 47 11.320 -0.697 -15.731 1.00 0.00 H new ATOM 712 N ALA A 48 11.387 -5.672 -13.521 1.00 0.00 N ATOM 713 CA ALA A 48 11.038 -7.060 -13.100 1.00 0.00 C ATOM 714 C ALA A 48 11.586 -7.322 -11.696 1.00 0.00 C ATOM 715 O ALA A 48 10.962 -6.879 -10.745 1.00 0.00 O ATOM 716 CB ALA A 48 11.655 -8.058 -14.082 1.00 0.00 C ATOM 717 OXT ALA A 48 12.619 -7.964 -11.594 1.00 0.00 O ATOM 0 H ALA A 48 12.267 -5.579 -14.028 1.00 0.00 H new ATOM 0 HA ALA A 48 9.954 -7.176 -13.093 1.00 0.00 H new ATOM 0 HB1 ALA A 48 11.401 -9.073 -13.777 1.00 0.00 H new ATOM 0 HB2 ALA A 48 11.265 -7.872 -15.083 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.739 -7.941 -14.087 1.00 0.00 H new TER 723 ALA A 48