USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 315 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 Set 1.1: A 13 TYR OH : rot 180:sc= 0.122 USER MOD Set 1.2: A 25 ASN : amide:sc= -1.42! C(o=-1.3!,f=-5.2!) 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 33:sc= 0.274 USER MOD Single : A 6 SER OG : rot 180:sc= -0.109 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.0259 (180deg=-0.235) USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.129 (180deg=-0.674) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.0686 (180deg=-0.848) USER MOD Single : A 16 ASN : amide:sc= -1.52 K(o=-1.5,f=0.27) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.619 K(o=-0.62,f=-3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.98 K(o=-2,f=-2.7!) USER MOD Single : A 36 THR OG1 : rot -58:sc= 0.719 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -56:sc= 0.683 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.249 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -38.749 4.921 -10.873 1.00 0.00 N ATOM 2 CA GLY A 1 -38.393 3.532 -10.655 1.00 0.00 C ATOM 3 C GLY A 1 -37.176 3.113 -11.456 1.00 0.00 C ATOM 4 O GLY A 1 -37.292 2.731 -12.620 1.00 0.00 O ATOM 0 H1 GLY A 1 -39.586 5.158 -10.304 1.00 0.00 H new ATOM 0 H2 GLY A 1 -37.955 5.531 -10.592 1.00 0.00 H new ATOM 0 H3 GLY A 1 -38.961 5.071 -11.880 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -38.199 3.372 -9.594 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -39.237 2.897 -10.924 1.00 0.00 H new ATOM 8 N SER A 2 -36.005 3.185 -10.832 1.00 0.00 N ATOM 9 CA SER A 2 -34.760 2.816 -11.496 1.00 0.00 C ATOM 10 C SER A 2 -34.029 1.728 -10.714 1.00 0.00 C ATOM 11 O SER A 2 -34.249 1.556 -9.515 1.00 0.00 O ATOM 12 CB SER A 2 -33.858 4.041 -11.652 1.00 0.00 C ATOM 13 OG SER A 2 -33.500 4.576 -10.390 1.00 0.00 O ATOM 0 H SER A 2 -35.892 3.496 -9.867 1.00 0.00 H new ATOM 0 HA SER A 2 -35.006 2.427 -12.484 1.00 0.00 H new ATOM 0 HB2 SER A 2 -32.958 3.766 -12.202 1.00 0.00 H new ATOM 0 HB3 SER A 2 -34.371 4.802 -12.240 1.00 0.00 H new ATOM 0 HG SER A 2 -32.922 5.357 -10.518 1.00 0.00 H new ATOM 19 N SER A 3 -33.159 0.997 -11.402 1.00 0.00 N ATOM 20 CA SER A 3 -32.398 -0.077 -10.775 1.00 0.00 C ATOM 21 C SER A 3 -30.909 0.068 -11.071 1.00 0.00 C ATOM 22 O SER A 3 -30.501 0.919 -11.861 1.00 0.00 O ATOM 23 CB SER A 3 -32.897 -1.438 -11.264 1.00 0.00 C ATOM 24 OG SER A 3 -34.140 -1.769 -10.670 1.00 0.00 O ATOM 0 H SER A 3 -32.963 1.129 -12.394 1.00 0.00 H new ATOM 0 HA SER A 3 -32.544 -0.011 -9.697 1.00 0.00 H new ATOM 0 HB2 SER A 3 -33.002 -1.422 -12.349 1.00 0.00 H new ATOM 0 HB3 SER A 3 -32.161 -2.206 -11.026 1.00 0.00 H new ATOM 0 HG SER A 3 -34.438 -2.642 -11.000 1.00 0.00 H new ATOM 30 N GLY A 4 -30.099 -0.771 -10.431 1.00 0.00 N ATOM 31 CA GLY A 4 -28.664 -0.721 -10.638 1.00 0.00 C ATOM 32 C GLY A 4 -28.294 -0.571 -12.101 1.00 0.00 C ATOM 33 O GLY A 4 -28.608 -1.435 -12.919 1.00 0.00 O ATOM 0 H GLY A 4 -30.412 -1.484 -9.773 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -28.247 0.113 -10.074 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -28.211 -1.631 -10.243 1.00 0.00 H new ATOM 37 N SER A 5 -27.627 0.531 -12.431 1.00 0.00 N ATOM 38 CA SER A 5 -27.219 0.794 -13.805 1.00 0.00 C ATOM 39 C SER A 5 -25.702 0.713 -13.947 1.00 0.00 C ATOM 40 O SER A 5 -25.186 0.051 -14.847 1.00 0.00 O ATOM 41 CB SER A 5 -27.711 2.173 -14.250 1.00 0.00 C ATOM 42 OG SER A 5 -29.108 2.305 -14.049 1.00 0.00 O ATOM 0 H SER A 5 -27.358 1.255 -11.765 1.00 0.00 H new ATOM 0 HA SER A 5 -27.667 0.032 -14.443 1.00 0.00 H new ATOM 0 HB2 SER A 5 -27.185 2.948 -13.692 1.00 0.00 H new ATOM 0 HB3 SER A 5 -27.476 2.324 -15.304 1.00 0.00 H new ATOM 0 HG SER A 5 -29.374 1.793 -13.257 1.00 0.00 H new ATOM 48 N SER A 6 -24.993 1.393 -13.051 1.00 0.00 N ATOM 49 CA SER A 6 -23.535 1.402 -13.077 1.00 0.00 C ATOM 50 C SER A 6 -22.991 0.041 -13.500 1.00 0.00 C ATOM 51 O SER A 6 -22.055 -0.046 -14.294 1.00 0.00 O ATOM 52 CB SER A 6 -22.982 1.780 -11.702 1.00 0.00 C ATOM 53 OG SER A 6 -23.109 0.704 -10.788 1.00 0.00 O ATOM 0 H SER A 6 -25.405 1.945 -12.298 1.00 0.00 H new ATOM 0 HA SER A 6 -23.214 2.145 -13.807 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.933 2.062 -11.793 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.514 2.651 -11.319 1.00 0.00 H new ATOM 0 HG SER A 6 -22.747 0.970 -9.917 1.00 0.00 H new ATOM 59 N GLY A 7 -23.586 -1.021 -12.964 1.00 0.00 N ATOM 60 CA GLY A 7 -23.148 -2.364 -13.296 1.00 0.00 C ATOM 61 C GLY A 7 -23.152 -3.289 -12.096 1.00 0.00 C ATOM 62 O GLY A 7 -23.868 -3.053 -11.122 1.00 0.00 O ATOM 0 H GLY A 7 -24.364 -0.975 -12.306 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -23.798 -2.774 -14.069 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.143 -2.322 -13.715 1.00 0.00 H new ATOM 66 N THR A 8 -22.352 -4.348 -12.164 1.00 0.00 N ATOM 67 CA THR A 8 -22.268 -5.314 -11.076 1.00 0.00 C ATOM 68 C THR A 8 -20.824 -5.733 -10.823 1.00 0.00 C ATOM 69 O THR A 8 -20.001 -5.743 -11.737 1.00 0.00 O ATOM 70 CB THR A 8 -23.110 -6.569 -11.373 1.00 0.00 C ATOM 71 OG1 THR A 8 -23.052 -7.472 -10.263 1.00 0.00 O ATOM 72 CG2 THR A 8 -22.614 -7.269 -12.629 1.00 0.00 C ATOM 0 H THR A 8 -21.752 -4.559 -12.962 1.00 0.00 H new ATOM 0 HA THR A 8 -22.662 -4.823 -10.186 1.00 0.00 H new ATOM 0 HB THR A 8 -24.142 -6.257 -11.534 1.00 0.00 H new ATOM 0 HG1 THR A 8 -23.591 -8.266 -10.459 1.00 0.00 H new ATOM 0 HG21 THR A 8 -23.224 -8.152 -12.818 1.00 0.00 H new ATOM 0 HG22 THR A 8 -22.687 -6.589 -13.478 1.00 0.00 H new ATOM 0 HG23 THR A 8 -21.575 -7.568 -12.492 1.00 0.00 H new ATOM 80 N GLY A 9 -20.523 -6.080 -9.575 1.00 0.00 N ATOM 81 CA GLY A 9 -19.178 -6.496 -9.224 1.00 0.00 C ATOM 82 C GLY A 9 -18.666 -5.809 -7.974 1.00 0.00 C ATOM 83 O GLY A 9 -18.085 -4.726 -8.044 1.00 0.00 O ATOM 0 H GLY A 9 -21.187 -6.080 -8.801 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -19.163 -7.575 -9.074 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.506 -6.280 -10.055 1.00 0.00 H new ATOM 87 N LYS A 10 -18.884 -6.439 -6.824 1.00 0.00 N ATOM 88 CA LYS A 10 -18.441 -5.882 -5.551 1.00 0.00 C ATOM 89 C LYS A 10 -16.965 -6.179 -5.311 1.00 0.00 C ATOM 90 O LYS A 10 -16.583 -7.323 -5.058 1.00 0.00 O ATOM 91 CB LYS A 10 -19.280 -6.451 -4.404 1.00 0.00 C ATOM 92 CG LYS A 10 -19.070 -5.731 -3.083 1.00 0.00 C ATOM 93 CD LYS A 10 -19.962 -6.298 -1.991 1.00 0.00 C ATOM 94 CE LYS A 10 -21.387 -5.780 -2.111 1.00 0.00 C ATOM 95 NZ LYS A 10 -21.484 -4.335 -1.762 1.00 0.00 N ATOM 0 H LYS A 10 -19.365 -7.335 -6.748 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.574 -4.801 -5.590 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -20.335 -6.397 -4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -19.038 -7.506 -4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -18.026 -5.817 -2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -19.279 -4.669 -3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -19.963 -7.386 -2.049 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -19.558 -6.031 -1.014 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -21.744 -5.932 -3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -22.039 -6.356 -1.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -22.475 -4.093 -1.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -20.900 -4.140 -0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -21.145 -3.761 -2.560 1.00 0.00 H new ATOM 109 N LYS A 11 -16.137 -5.143 -5.391 1.00 0.00 N ATOM 110 CA LYS A 11 -14.702 -5.291 -5.180 1.00 0.00 C ATOM 111 C LYS A 11 -14.384 -5.456 -3.697 1.00 0.00 C ATOM 112 O LYS A 11 -14.993 -4.826 -2.833 1.00 0.00 O ATOM 113 CB LYS A 11 -13.955 -4.079 -5.741 1.00 0.00 C ATOM 114 CG LYS A 11 -14.155 -3.879 -7.233 1.00 0.00 C ATOM 115 CD LYS A 11 -13.186 -4.723 -8.044 1.00 0.00 C ATOM 116 CE LYS A 11 -13.699 -4.958 -9.457 1.00 0.00 C ATOM 117 NZ LYS A 11 -14.970 -5.733 -9.464 1.00 0.00 N ATOM 0 H LYS A 11 -16.436 -4.191 -5.601 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.374 -6.188 -5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.286 -3.183 -5.215 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.890 -4.193 -5.538 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.179 -4.139 -7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.018 -2.827 -7.481 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.216 -4.227 -8.086 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.033 -5.681 -7.547 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.856 -3.999 -9.951 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.944 -5.493 -10.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.053 -6.256 -10.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.972 -6.404 -8.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.775 -5.081 -9.368 1.00 0.00 H new ATOM 131 N PRO A 12 -13.406 -6.322 -3.394 1.00 0.00 N ATOM 132 CA PRO A 12 -12.983 -6.588 -2.015 1.00 0.00 C ATOM 133 C PRO A 12 -12.259 -5.400 -1.392 1.00 0.00 C ATOM 134 O PRO A 12 -12.597 -4.963 -0.291 1.00 0.00 O ATOM 135 CB PRO A 12 -12.032 -7.779 -2.159 1.00 0.00 C ATOM 136 CG PRO A 12 -11.515 -7.684 -3.553 1.00 0.00 C ATOM 137 CD PRO A 12 -12.636 -7.108 -4.373 1.00 0.00 C ATOM 0 HA PRO A 12 -13.831 -6.780 -1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.222 -7.729 -1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.551 -8.723 -1.993 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.631 -7.048 -3.599 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.221 -8.665 -3.928 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.261 -6.484 -5.184 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.244 -7.890 -4.828 1.00 0.00 H new ATOM 145 N TYR A 13 -11.262 -4.882 -2.101 1.00 0.00 N ATOM 146 CA TYR A 13 -10.489 -3.746 -1.616 1.00 0.00 C ATOM 147 C TYR A 13 -9.831 -3.001 -2.773 1.00 0.00 C ATOM 148 O TYR A 13 -8.926 -3.519 -3.427 1.00 0.00 O ATOM 149 CB TYR A 13 -9.423 -4.214 -0.624 1.00 0.00 C ATOM 150 CG TYR A 13 -9.941 -5.194 0.405 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.638 -4.753 1.523 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.733 -6.560 0.258 1.00 0.00 C ATOM 153 CE1 TYR A 13 -11.113 -5.645 2.465 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.206 -7.458 1.195 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.895 -6.996 2.297 1.00 0.00 C ATOM 156 OH TYR A 13 -11.366 -7.889 3.232 1.00 0.00 O ATOM 0 H TYR A 13 -10.971 -5.231 -3.014 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.172 -3.064 -1.110 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.605 -4.677 -1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.010 -3.346 -0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.811 -3.696 1.658 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.193 -6.926 -0.603 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.653 -5.286 3.329 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.037 -8.517 1.065 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.128 -8.801 2.963 1.00 0.00 H new ATOM 166 N LYS A 14 -10.291 -1.779 -3.020 1.00 0.00 N ATOM 167 CA LYS A 14 -9.748 -0.959 -4.096 1.00 0.00 C ATOM 168 C LYS A 14 -9.013 0.255 -3.537 1.00 0.00 C ATOM 169 O LYS A 14 -9.401 0.808 -2.507 1.00 0.00 O ATOM 170 CB LYS A 14 -10.869 -0.503 -5.033 1.00 0.00 C ATOM 171 CG LYS A 14 -10.441 0.576 -6.013 1.00 0.00 C ATOM 172 CD LYS A 14 -10.683 1.967 -5.451 1.00 0.00 C ATOM 173 CE LYS A 14 -10.784 3.005 -6.558 1.00 0.00 C ATOM 174 NZ LYS A 14 -11.670 4.139 -6.175 1.00 0.00 N ATOM 0 H LYS A 14 -11.040 -1.334 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.037 -1.565 -4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.237 -1.364 -5.591 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.701 -0.130 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.383 0.456 -6.248 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.990 0.459 -6.947 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.601 1.969 -4.864 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.871 2.233 -4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.789 3.384 -6.792 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.167 2.534 -7.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.381 4.995 -6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.655 3.907 -6.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.594 4.309 -5.152 1.00 0.00 H new ATOM 188 N CYS A 15 -7.952 0.666 -4.223 1.00 0.00 N ATOM 189 CA CYS A 15 -7.163 1.816 -3.796 1.00 0.00 C ATOM 190 C CYS A 15 -7.733 3.110 -4.371 1.00 0.00 C ATOM 191 O CYS A 15 -7.590 3.388 -5.560 1.00 0.00 O ATOM 192 CB CYS A 15 -5.706 1.650 -4.230 1.00 0.00 C ATOM 193 SG CYS A 15 -4.532 2.694 -3.308 1.00 0.00 S ATOM 0 H CYS A 15 -7.618 0.220 -5.077 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.207 1.872 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.419 0.605 -4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.626 1.882 -5.292 1.00 0.00 H new ATOM 198 N ASN A 16 -8.378 3.897 -3.516 1.00 0.00 N ATOM 199 CA ASN A 16 -8.969 5.161 -3.938 1.00 0.00 C ATOM 200 C ASN A 16 -7.887 6.181 -4.277 1.00 0.00 C ATOM 201 O ASN A 16 -8.183 7.290 -4.722 1.00 0.00 O ATOM 202 CB ASN A 16 -9.880 5.714 -2.840 1.00 0.00 C ATOM 203 CG ASN A 16 -10.861 6.743 -3.367 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.493 7.632 -4.134 1.00 0.00 O ATOM 205 ND2 ASN A 16 -12.119 6.627 -2.955 1.00 0.00 N ATOM 0 H ASN A 16 -8.504 3.681 -2.527 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.562 4.975 -4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.431 4.893 -2.381 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.269 6.165 -2.058 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.824 7.291 -3.275 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.380 5.874 -2.318 1.00 0.00 H new ATOM 212 N GLU A 17 -6.632 5.798 -4.064 1.00 0.00 N ATOM 213 CA GLU A 17 -5.506 6.680 -4.347 1.00 0.00 C ATOM 214 C GLU A 17 -5.141 6.638 -5.829 1.00 0.00 C ATOM 215 O GLU A 17 -4.977 7.676 -6.469 1.00 0.00 O ATOM 216 CB GLU A 17 -4.294 6.284 -3.501 1.00 0.00 C ATOM 217 CG GLU A 17 -4.496 6.500 -2.011 1.00 0.00 C ATOM 218 CD GLU A 17 -4.847 7.936 -1.672 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.383 8.846 -2.390 1.00 0.00 O ATOM 220 OE2 GLU A 17 -5.587 8.149 -0.689 1.00 0.00 O ATOM 0 H GLU A 17 -6.370 4.883 -3.697 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.802 7.698 -4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.064 5.234 -3.680 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.429 6.860 -3.829 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.290 5.843 -1.657 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.587 6.217 -1.480 1.00 0.00 H new ATOM 227 N CYS A 18 -5.014 5.429 -6.367 1.00 0.00 N ATOM 228 CA CYS A 18 -4.668 5.249 -7.771 1.00 0.00 C ATOM 229 C CYS A 18 -5.794 4.544 -8.523 1.00 0.00 C ATOM 230 O CYS A 18 -6.172 4.952 -9.620 1.00 0.00 O ATOM 231 CB CYS A 18 -3.373 4.446 -7.900 1.00 0.00 C ATOM 232 SG CYS A 18 -3.416 2.827 -7.066 1.00 0.00 S ATOM 0 H CYS A 18 -5.146 4.559 -5.851 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.522 6.235 -8.212 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.157 4.292 -8.957 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.552 5.033 -7.489 1.00 0.00 H new ATOM 237 N GLY A 19 -6.325 3.483 -7.923 1.00 0.00 N ATOM 238 CA GLY A 19 -7.401 2.738 -8.550 1.00 0.00 C ATOM 239 C GLY A 19 -7.046 1.281 -8.771 1.00 0.00 C ATOM 240 O GLY A 19 -7.449 0.681 -9.768 1.00 0.00 O ATOM 0 H GLY A 19 -6.029 3.126 -7.014 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.293 2.801 -7.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.647 3.198 -9.507 1.00 0.00 H new ATOM 244 N LYS A 20 -6.288 0.711 -7.841 1.00 0.00 N ATOM 245 CA LYS A 20 -5.877 -0.685 -7.938 1.00 0.00 C ATOM 246 C LYS A 20 -6.610 -1.540 -6.910 1.00 0.00 C ATOM 247 O LYS A 20 -6.668 -1.196 -5.729 1.00 0.00 O ATOM 248 CB LYS A 20 -4.365 -0.808 -7.736 1.00 0.00 C ATOM 249 CG LYS A 20 -3.569 -0.704 -9.025 1.00 0.00 C ATOM 250 CD LYS A 20 -2.164 -0.183 -8.771 1.00 0.00 C ATOM 251 CE LYS A 20 -1.616 0.553 -9.985 1.00 0.00 C ATOM 252 NZ LYS A 20 -0.368 1.299 -9.663 1.00 0.00 N ATOM 0 H LYS A 20 -5.945 1.194 -7.011 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.134 -1.046 -8.934 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.034 -0.028 -7.050 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.147 -1.764 -7.260 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.515 -1.683 -9.500 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.084 -0.041 -9.720 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.173 0.487 -7.911 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.506 -1.015 -8.520 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.416 -0.161 -10.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.368 1.247 -10.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.026 1.787 -10.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.564 1.998 -8.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.358 0.633 -9.330 1.00 0.00 H new ATOM 266 N VAL A 21 -7.168 -2.658 -7.365 1.00 0.00 N ATOM 267 CA VAL A 21 -7.895 -3.564 -6.484 1.00 0.00 C ATOM 268 C VAL A 21 -7.097 -4.837 -6.227 1.00 0.00 C ATOM 269 O VAL A 21 -6.378 -5.320 -7.102 1.00 0.00 O ATOM 270 CB VAL A 21 -9.266 -3.941 -7.075 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.995 -4.909 -6.156 1.00 0.00 C ATOM 272 CG2 VAL A 21 -10.102 -2.693 -7.319 1.00 0.00 C ATOM 0 H VAL A 21 -7.130 -2.958 -8.339 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.047 -3.037 -5.542 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.106 -4.437 -8.033 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.962 -5.164 -6.590 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.400 -5.815 -6.036 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.146 -4.443 -5.182 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.068 -2.978 -7.737 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.255 -2.168 -6.376 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.583 -2.038 -8.019 1.00 0.00 H new ATOM 282 N PHE A 22 -7.229 -5.378 -5.020 1.00 0.00 N ATOM 283 CA PHE A 22 -6.520 -6.596 -4.646 1.00 0.00 C ATOM 284 C PHE A 22 -7.481 -7.626 -4.059 1.00 0.00 C ATOM 285 O PHE A 22 -8.397 -7.283 -3.311 1.00 0.00 O ATOM 286 CB PHE A 22 -5.415 -6.279 -3.636 1.00 0.00 C ATOM 287 CG PHE A 22 -4.524 -5.146 -4.059 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.000 -3.845 -4.083 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.211 -5.382 -4.431 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.182 -2.801 -4.472 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.388 -4.342 -4.821 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.875 -3.049 -4.841 1.00 0.00 C ATOM 0 H PHE A 22 -7.821 -4.992 -4.284 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.070 -7.016 -5.546 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.870 -6.034 -2.676 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.807 -7.171 -3.482 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.021 -3.644 -3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.825 -6.391 -4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.565 -1.791 -4.487 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.366 -4.540 -5.110 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.235 -2.234 -5.145 1.00 0.00 H new ATOM 302 N THR A 23 -7.265 -8.892 -4.403 1.00 0.00 N ATOM 303 CA THR A 23 -8.112 -9.972 -3.913 1.00 0.00 C ATOM 304 C THR A 23 -8.002 -10.112 -2.399 1.00 0.00 C ATOM 305 O THR A 23 -8.856 -10.728 -1.761 1.00 0.00 O ATOM 306 CB THR A 23 -7.744 -11.316 -4.570 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.330 -11.531 -4.487 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.182 -11.345 -6.026 1.00 0.00 C ATOM 0 H THR A 23 -6.510 -9.194 -5.019 1.00 0.00 H new ATOM 0 HA THR A 23 -9.138 -9.715 -4.178 1.00 0.00 H new ATOM 0 HB THR A 23 -8.264 -12.111 -4.035 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.104 -12.388 -4.905 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.911 -12.304 -6.468 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.262 -11.211 -6.084 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.687 -10.541 -6.571 1.00 0.00 H new ATOM 316 N GLN A 24 -6.948 -9.537 -1.831 1.00 0.00 N ATOM 317 CA GLN A 24 -6.728 -9.598 -0.391 1.00 0.00 C ATOM 318 C GLN A 24 -6.366 -8.225 0.164 1.00 0.00 C ATOM 319 O GLN A 24 -5.505 -7.533 -0.378 1.00 0.00 O ATOM 320 CB GLN A 24 -5.620 -10.601 -0.065 1.00 0.00 C ATOM 321 CG GLN A 24 -5.977 -12.037 -0.414 1.00 0.00 C ATOM 322 CD GLN A 24 -7.090 -12.590 0.454 1.00 0.00 C ATOM 323 OE1 GLN A 24 -7.643 -11.884 1.297 1.00 0.00 O ATOM 324 NE2 GLN A 24 -7.424 -13.859 0.252 1.00 0.00 N ATOM 0 H GLN A 24 -6.233 -9.023 -2.346 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.655 -9.926 0.078 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.716 -10.319 -0.604 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.389 -10.541 0.998 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.278 -12.088 -1.460 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.092 -12.664 -0.306 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.939 -14.407 -0.458 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.166 -14.286 0.807 1.00 0.00 H new ATOM 333 N ASN A 25 -7.030 -7.836 1.248 1.00 0.00 N ATOM 334 CA ASN A 25 -6.778 -6.544 1.876 1.00 0.00 C ATOM 335 C ASN A 25 -5.297 -6.375 2.200 1.00 0.00 C ATOM 336 O ASN A 25 -4.699 -5.342 1.900 1.00 0.00 O ATOM 337 CB ASN A 25 -7.610 -6.403 3.152 1.00 0.00 C ATOM 338 CG ASN A 25 -7.389 -7.553 4.116 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.321 -7.677 4.717 1.00 0.00 O ATOM 340 ND2 ASN A 25 -8.399 -8.401 4.267 1.00 0.00 N ATOM 0 H ASN A 25 -7.746 -8.397 1.709 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.068 -5.764 1.172 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.357 -5.465 3.646 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.667 -6.350 2.890 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.308 -9.194 4.902 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.266 -8.259 3.749 1.00 0.00 H new ATOM 347 N SER A 26 -4.711 -7.399 2.813 1.00 0.00 N ATOM 348 CA SER A 26 -3.300 -7.363 3.181 1.00 0.00 C ATOM 349 C SER A 26 -2.447 -6.875 2.014 1.00 0.00 C ATOM 350 O SER A 26 -1.498 -6.112 2.199 1.00 0.00 O ATOM 351 CB SER A 26 -2.832 -8.750 3.624 1.00 0.00 C ATOM 352 OG SER A 26 -1.422 -8.793 3.762 1.00 0.00 O ATOM 0 H SER A 26 -5.191 -8.263 3.065 1.00 0.00 H new ATOM 0 HA SER A 26 -3.183 -6.666 4.011 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.301 -9.010 4.573 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.152 -9.495 2.896 1.00 0.00 H new ATOM 0 HG SER A 26 -1.148 -9.690 4.047 1.00 0.00 H new ATOM 358 N HIS A 27 -2.791 -7.322 0.810 1.00 0.00 N ATOM 359 CA HIS A 27 -2.057 -6.931 -0.389 1.00 0.00 C ATOM 360 C HIS A 27 -2.161 -5.427 -0.623 1.00 0.00 C ATOM 361 O HIS A 27 -1.179 -4.774 -0.979 1.00 0.00 O ATOM 362 CB HIS A 27 -2.589 -7.687 -1.607 1.00 0.00 C ATOM 363 CG HIS A 27 -2.417 -9.172 -1.513 1.00 0.00 C ATOM 364 ND1 HIS A 27 -3.137 -10.063 -2.280 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.600 -9.921 -0.737 1.00 0.00 C ATOM 366 CE1 HIS A 27 -2.771 -11.296 -1.979 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.839 -11.237 -1.045 1.00 0.00 N ATOM 0 H HIS A 27 -3.573 -7.955 0.639 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.007 -7.186 -0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.648 -7.459 -1.732 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.078 -7.326 -2.500 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.891 -9.552 -0.010 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.166 -12.198 -2.421 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.373 -12.039 -0.621 1.00 0.00 H new ATOM 375 N LEU A 28 -3.356 -4.883 -0.422 1.00 0.00 N ATOM 376 CA LEU A 28 -3.589 -3.456 -0.612 1.00 0.00 C ATOM 377 C LEU A 28 -2.844 -2.638 0.439 1.00 0.00 C ATOM 378 O LEU A 28 -1.980 -1.826 0.110 1.00 0.00 O ATOM 379 CB LEU A 28 -5.086 -3.150 -0.546 1.00 0.00 C ATOM 380 CG LEU A 28 -5.464 -1.674 -0.409 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.213 -0.936 -1.715 1.00 0.00 C ATOM 382 CD2 LEU A 28 -6.919 -1.534 0.013 1.00 0.00 C ATOM 0 H LEU A 28 -4.179 -5.409 -0.127 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.211 -3.179 -1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.557 -3.543 -1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.511 -3.693 0.298 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.837 -1.228 0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.488 0.112 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.157 -1.008 -1.976 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.814 -1.383 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.171 -0.478 0.106 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.561 -1.996 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.069 -2.028 0.973 1.00 0.00 H new ATOM 394 N ALA A 29 -3.185 -2.860 1.704 1.00 0.00 N ATOM 395 CA ALA A 29 -2.546 -2.147 2.804 1.00 0.00 C ATOM 396 C ALA A 29 -1.053 -1.967 2.547 1.00 0.00 C ATOM 397 O ALA A 29 -0.535 -0.852 2.603 1.00 0.00 O ATOM 398 CB ALA A 29 -2.773 -2.886 4.114 1.00 0.00 C ATOM 0 H ALA A 29 -3.900 -3.528 1.993 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.998 -1.158 2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.291 -2.343 4.927 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.843 -2.958 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.349 -3.888 4.045 1.00 0.00 H new ATOM 404 N ARG A 30 -0.368 -3.071 2.268 1.00 0.00 N ATOM 405 CA ARG A 30 1.065 -3.035 2.006 1.00 0.00 C ATOM 406 C ARG A 30 1.377 -2.131 0.817 1.00 0.00 C ATOM 407 O ARG A 30 2.410 -1.460 0.788 1.00 0.00 O ATOM 408 CB ARG A 30 1.592 -4.446 1.739 1.00 0.00 C ATOM 409 CG ARG A 30 1.039 -5.073 0.469 1.00 0.00 C ATOM 410 CD ARG A 30 1.951 -6.173 -0.052 1.00 0.00 C ATOM 411 NE ARG A 30 3.099 -5.634 -0.776 1.00 0.00 N ATOM 412 CZ ARG A 30 3.063 -5.288 -2.058 1.00 0.00 C ATOM 413 NH1 ARG A 30 1.942 -5.422 -2.753 1.00 0.00 N ATOM 414 NH2 ARG A 30 4.150 -4.805 -2.647 1.00 0.00 N ATOM 0 H ARG A 30 -0.783 -4.002 2.218 1.00 0.00 H new ATOM 0 HA ARG A 30 1.560 -2.631 2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.680 -4.412 1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.343 -5.084 2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.048 -5.483 0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.920 -4.305 -0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.301 -6.780 0.783 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.385 -6.833 -0.710 1.00 0.00 H new ATOM 0 HE ARG A 30 3.977 -5.517 -0.270 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.104 -5.792 -2.303 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.917 -5.155 -3.737 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.014 -4.699 -2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.121 -4.540 -3.631 1.00 0.00 H new ATOM 428 N HIS A 31 0.479 -2.118 -0.163 1.00 0.00 N ATOM 429 CA HIS A 31 0.658 -1.296 -1.354 1.00 0.00 C ATOM 430 C HIS A 31 0.481 0.183 -1.025 1.00 0.00 C ATOM 431 O HIS A 31 1.269 1.024 -1.458 1.00 0.00 O ATOM 432 CB HIS A 31 -0.334 -1.712 -2.441 1.00 0.00 C ATOM 433 CG HIS A 31 -0.703 -0.599 -3.372 1.00 0.00 C ATOM 434 ND1 HIS A 31 0.118 -0.167 -4.392 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.815 0.171 -3.435 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.471 0.821 -5.041 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.646 1.046 -4.480 1.00 0.00 N ATOM 0 H HIS A 31 -0.380 -2.668 -0.156 1.00 0.00 H new ATOM 0 HA HIS A 31 1.673 -1.449 -1.722 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.095 -2.531 -3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.239 -2.095 -1.969 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.037 -0.551 -4.611 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.675 0.109 -2.785 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.062 1.354 -5.886 1.00 0.00 H new ATOM 445 N ARG A 32 -0.560 0.493 -0.259 1.00 0.00 N ATOM 446 CA ARG A 32 -0.842 1.871 0.126 1.00 0.00 C ATOM 447 C ARG A 32 0.440 2.598 0.523 1.00 0.00 C ATOM 448 O ARG A 32 0.506 3.826 0.488 1.00 0.00 O ATOM 449 CB ARG A 32 -1.840 1.905 1.285 1.00 0.00 C ATOM 450 CG ARG A 32 -2.968 0.895 1.147 1.00 0.00 C ATOM 451 CD ARG A 32 -4.060 1.136 2.177 1.00 0.00 C ATOM 452 NE ARG A 32 -3.511 1.430 3.498 1.00 0.00 N ATOM 453 CZ ARG A 32 -4.256 1.775 4.543 1.00 0.00 C ATOM 454 NH1 ARG A 32 -5.573 1.869 4.421 1.00 0.00 N ATOM 455 NH2 ARG A 32 -3.683 2.027 5.713 1.00 0.00 N ATOM 0 H ARG A 32 -1.222 -0.191 0.107 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.277 2.380 -0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.308 1.717 2.217 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.266 2.906 1.357 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.392 0.956 0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.571 -0.113 1.265 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.688 1.966 1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.701 0.257 2.238 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.501 1.367 3.625 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.017 1.676 3.523 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.142 2.134 5.225 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.670 1.956 5.811 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.255 2.292 6.515 1.00 0.00 H new ATOM 469 N GLY A 33 1.457 1.830 0.901 1.00 0.00 N ATOM 470 CA GLY A 33 2.722 2.418 1.300 1.00 0.00 C ATOM 471 C GLY A 33 3.336 3.270 0.207 1.00 0.00 C ATOM 472 O GLY A 33 3.876 4.343 0.478 1.00 0.00 O ATOM 0 H GLY A 33 1.427 0.811 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.571 3.028 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.418 1.625 1.572 1.00 0.00 H new ATOM 476 N ILE A 34 3.254 2.792 -1.030 1.00 0.00 N ATOM 477 CA ILE A 34 3.806 3.518 -2.167 1.00 0.00 C ATOM 478 C ILE A 34 3.175 4.900 -2.296 1.00 0.00 C ATOM 479 O ILE A 34 3.723 5.786 -2.952 1.00 0.00 O ATOM 480 CB ILE A 34 3.598 2.746 -3.483 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.115 2.727 -3.859 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.135 1.328 -3.356 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.871 2.711 -5.352 1.00 0.00 C ATOM 0 H ILE A 34 2.811 1.905 -1.270 1.00 0.00 H new ATOM 0 HA ILE A 34 4.875 3.625 -1.984 1.00 0.00 H new ATOM 0 HB ILE A 34 4.149 3.253 -4.275 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.646 1.850 -3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.628 3.602 -3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.981 0.795 -4.294 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.201 1.361 -3.129 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.609 0.810 -2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.798 2.698 -5.545 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.310 3.601 -5.802 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.329 1.822 -5.786 1.00 0.00 H new ATOM 495 N HIS A 35 2.019 5.078 -1.663 1.00 0.00 N ATOM 496 CA HIS A 35 1.313 6.354 -1.705 1.00 0.00 C ATOM 497 C HIS A 35 1.819 7.290 -0.612 1.00 0.00 C ATOM 498 O HIS A 35 2.097 8.463 -0.864 1.00 0.00 O ATOM 499 CB HIS A 35 -0.191 6.133 -1.549 1.00 0.00 C ATOM 500 CG HIS A 35 -0.854 5.621 -2.790 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.857 6.313 -3.983 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.537 4.475 -3.021 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.514 5.616 -4.892 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.937 4.496 -4.334 1.00 0.00 N ATOM 0 H HIS A 35 1.552 4.355 -1.115 1.00 0.00 H new ATOM 0 HA HIS A 35 1.505 6.817 -2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.364 5.426 -0.737 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.660 7.073 -1.258 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.420 7.221 -4.139 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.731 3.690 -2.305 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.678 5.912 -5.918 1.00 0.00 H new ATOM 512 N THR A 36 1.934 6.765 0.604 1.00 0.00 N ATOM 513 CA THR A 36 2.404 7.554 1.735 1.00 0.00 C ATOM 514 C THR A 36 3.698 8.285 1.397 1.00 0.00 C ATOM 515 O THR A 36 3.911 9.420 1.821 1.00 0.00 O ATOM 516 CB THR A 36 2.635 6.673 2.977 1.00 0.00 C ATOM 517 OG1 THR A 36 3.887 5.987 2.865 1.00 0.00 O ATOM 518 CG2 THR A 36 1.510 5.662 3.141 1.00 0.00 C ATOM 0 H THR A 36 1.708 5.796 0.830 1.00 0.00 H new ATOM 0 HA THR A 36 1.625 8.284 1.956 1.00 0.00 H new ATOM 0 HB THR A 36 2.652 7.319 3.855 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.890 5.442 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.695 5.051 4.025 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.562 6.188 3.256 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.465 5.021 2.260 1.00 0.00 H new ATOM 526 N GLY A 37 4.561 7.626 0.629 1.00 0.00 N ATOM 527 CA GLY A 37 5.824 8.230 0.247 1.00 0.00 C ATOM 528 C GLY A 37 5.746 8.938 -1.091 1.00 0.00 C ATOM 529 O GLY A 37 6.721 8.970 -1.841 1.00 0.00 O ATOM 0 H GLY A 37 4.408 6.686 0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.130 8.942 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.593 7.459 0.203 1.00 0.00 H new ATOM 533 N GLU A 38 4.583 9.508 -1.391 1.00 0.00 N ATOM 534 CA GLU A 38 4.382 10.217 -2.649 1.00 0.00 C ATOM 535 C GLU A 38 3.692 11.557 -2.413 1.00 0.00 C ATOM 536 O GLU A 38 2.786 11.666 -1.586 1.00 0.00 O ATOM 537 CB GLU A 38 3.552 9.366 -3.613 1.00 0.00 C ATOM 538 CG GLU A 38 4.387 8.432 -4.473 1.00 0.00 C ATOM 539 CD GLU A 38 4.994 9.132 -5.673 1.00 0.00 C ATOM 540 OE1 GLU A 38 5.175 10.365 -5.613 1.00 0.00 O ATOM 541 OE2 GLU A 38 5.289 8.444 -6.674 1.00 0.00 O ATOM 0 H GLU A 38 3.766 9.493 -0.780 1.00 0.00 H new ATOM 0 HA GLU A 38 5.360 10.404 -3.092 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.836 8.776 -3.040 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.975 10.025 -4.262 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.184 8.001 -3.867 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.764 7.605 -4.816 1.00 0.00 H new ATOM 548 N LYS A 39 4.126 12.577 -3.146 1.00 0.00 N ATOM 549 CA LYS A 39 3.552 13.911 -3.020 1.00 0.00 C ATOM 550 C LYS A 39 4.123 14.852 -4.076 1.00 0.00 C ATOM 551 O LYS A 39 5.275 14.728 -4.494 1.00 0.00 O ATOM 552 CB LYS A 39 3.819 14.473 -1.622 1.00 0.00 C ATOM 553 CG LYS A 39 5.246 14.953 -1.422 1.00 0.00 C ATOM 554 CD LYS A 39 6.183 13.799 -1.104 1.00 0.00 C ATOM 555 CE LYS A 39 7.514 14.295 -0.561 1.00 0.00 C ATOM 556 NZ LYS A 39 8.367 13.176 -0.075 1.00 0.00 N ATOM 0 H LYS A 39 4.875 12.505 -3.835 1.00 0.00 H new ATOM 0 HA LYS A 39 2.476 13.832 -3.174 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.136 15.302 -1.436 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.596 13.705 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 39 5.589 15.464 -2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.276 15.681 -0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.714 13.139 -0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.353 13.209 -2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.043 14.842 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.335 14.996 0.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.265 13.556 0.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.873 12.669 0.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.560 12.520 -0.859 1.00 0.00 H new ATOM 570 N PRO A 40 3.302 15.816 -4.517 1.00 0.00 N ATOM 571 CA PRO A 40 3.705 16.798 -5.528 1.00 0.00 C ATOM 572 C PRO A 40 4.739 17.785 -4.997 1.00 0.00 C ATOM 573 O PRO A 40 5.221 18.649 -5.730 1.00 0.00 O ATOM 574 CB PRO A 40 2.398 17.521 -5.862 1.00 0.00 C ATOM 575 CG PRO A 40 1.555 17.361 -4.644 1.00 0.00 C ATOM 576 CD PRO A 40 1.917 16.023 -4.062 1.00 0.00 C ATOM 0 HA PRO A 40 4.178 16.326 -6.389 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.574 18.573 -6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.916 17.084 -6.737 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.746 18.162 -3.930 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.495 17.404 -4.895 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.848 16.026 -2.974 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.254 15.236 -4.421 1.00 0.00 H new ATOM 584 N SER A 41 5.076 17.652 -3.718 1.00 0.00 N ATOM 585 CA SER A 41 6.051 18.535 -3.088 1.00 0.00 C ATOM 586 C SER A 41 5.579 19.985 -3.133 1.00 0.00 C ATOM 587 O SER A 41 6.340 20.887 -3.482 1.00 0.00 O ATOM 588 CB SER A 41 7.409 18.407 -3.780 1.00 0.00 C ATOM 589 OG SER A 41 8.384 19.214 -3.143 1.00 0.00 O ATOM 0 H SER A 41 4.688 16.941 -3.098 1.00 0.00 H new ATOM 0 HA SER A 41 6.154 18.237 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.730 17.365 -3.768 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.317 18.700 -4.826 1.00 0.00 H new ATOM 0 HG SER A 41 8.075 20.144 -3.121 1.00 0.00 H new ATOM 595 N GLY A 42 4.316 20.201 -2.777 1.00 0.00 N ATOM 596 CA GLY A 42 3.763 21.543 -2.784 1.00 0.00 C ATOM 597 C GLY A 42 4.618 22.526 -2.009 1.00 0.00 C ATOM 598 O GLY A 42 5.272 22.174 -1.028 1.00 0.00 O ATOM 0 H GLY A 42 3.666 19.471 -2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.663 21.886 -3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.761 21.522 -2.356 1.00 0.00 H new ATOM 602 N PRO A 43 4.620 23.792 -2.453 1.00 0.00 N ATOM 603 CA PRO A 43 5.398 24.855 -1.810 1.00 0.00 C ATOM 604 C PRO A 43 4.843 25.233 -0.441 1.00 0.00 C ATOM 605 O PRO A 43 5.568 25.738 0.416 1.00 0.00 O ATOM 606 CB PRO A 43 5.267 26.029 -2.783 1.00 0.00 C ATOM 607 CG PRO A 43 3.992 25.777 -3.511 1.00 0.00 C ATOM 608 CD PRO A 43 3.864 24.283 -3.617 1.00 0.00 C ATOM 0 HA PRO A 43 6.428 24.550 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.239 26.981 -2.253 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.113 26.071 -3.469 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.145 26.204 -2.974 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.009 26.238 -4.498 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.822 23.966 -3.582 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.280 23.910 -4.553 1.00 0.00 H new ATOM 616 N SER A 44 3.552 24.985 -0.243 1.00 0.00 N ATOM 617 CA SER A 44 2.898 25.302 1.022 1.00 0.00 C ATOM 618 C SER A 44 3.500 24.490 2.164 1.00 0.00 C ATOM 619 O SER A 44 3.953 25.045 3.164 1.00 0.00 O ATOM 620 CB SER A 44 1.395 25.032 0.925 1.00 0.00 C ATOM 621 OG SER A 44 0.719 25.489 2.084 1.00 0.00 O ATOM 0 H SER A 44 2.938 24.566 -0.942 1.00 0.00 H new ATOM 0 HA SER A 44 3.057 26.360 1.230 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.989 25.529 0.044 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.222 23.964 0.797 1.00 0.00 H new ATOM 0 HG SER A 44 -0.240 25.306 1.997 1.00 0.00 H new ATOM 627 N SER A 45 3.501 23.170 2.006 1.00 0.00 N ATOM 628 CA SER A 45 4.043 22.278 3.025 1.00 0.00 C ATOM 629 C SER A 45 4.821 21.132 2.386 1.00 0.00 C ATOM 630 O SER A 45 4.686 20.865 1.193 1.00 0.00 O ATOM 631 CB SER A 45 2.917 21.721 3.897 1.00 0.00 C ATOM 632 OG SER A 45 3.387 20.679 4.734 1.00 0.00 O ATOM 0 H SER A 45 3.133 22.695 1.182 1.00 0.00 H new ATOM 0 HA SER A 45 4.726 22.854 3.650 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.497 22.520 4.507 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.113 21.347 3.263 1.00 0.00 H new ATOM 0 HG SER A 45 2.648 20.341 5.282 1.00 0.00 H new ATOM 638 N GLY A 46 5.637 20.458 3.190 1.00 0.00 N ATOM 639 CA GLY A 46 6.426 19.349 2.687 1.00 0.00 C ATOM 640 C GLY A 46 7.598 19.015 3.587 1.00 0.00 C ATOM 641 O GLY A 46 7.793 17.843 3.907 1.00 0.00 O ATOM 0 H GLY A 46 5.766 20.660 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.789 18.471 2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.795 19.592 1.691 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 -2.724 2.804 -4.866 1.00 0.00 ZN