USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 332 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 Set 1.1: A 16 LYS NZ :NH3+ 143:sc= -2.39 (180deg=-3.53!) USER MOD Set 1.2: A 18 CYS SG : rot -134:sc= -2.44! USER MOD Set 1.3: A 37 CYS SG : rot -169:sc= -1.19 USER MOD Set 1.4: A 41 SER OG : rot -159:sc= 0.15 USER MOD Set 2.1: A 4 CYS SG : rot -147:sc= 0.856 USER MOD Set 2.2: A 11 CYS SG : rot -110:sc= 1.77 USER MOD Set 2.3: A 30 CYS SG : rot 90:sc= 0.415 USER MOD Set 2.4: A 36 CYS SG : rot 154:sc= 0.124 USER MOD Single : A 1 TYR N :NH3+ -152:sc= 2.14 (180deg=1.26) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 6 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 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 2.29 (180deg=1.9) USER MOD Single : A 28 MET CE :methyl 177:sc= -0.143 (180deg=-0.233) USER MOD Single : A 35 LYS NZ :NH3+ -106:sc= -1.98 (180deg=-6.57!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.666 -5.004 -4.213 1.00 0.00 N ATOM 2 CA TYR A 1 -8.396 -5.737 -4.071 1.00 0.00 C ATOM 3 C TYR A 1 -7.552 -5.716 -5.347 1.00 0.00 C ATOM 4 O TYR A 1 -6.326 -5.783 -5.265 1.00 0.00 O ATOM 5 CB TYR A 1 -8.666 -7.186 -3.643 1.00 0.00 C ATOM 6 CG TYR A 1 -9.543 -7.930 -4.635 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.944 -7.829 -4.541 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.967 -8.674 -5.683 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.768 -8.451 -5.490 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.790 -9.267 -6.658 1.00 0.00 C ATOM 11 CZ TYR A 1 -11.198 -9.160 -6.568 1.00 0.00 C ATOM 12 OH TYR A 1 -11.993 -9.713 -7.525 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.962 -4.640 -3.285 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.536 -4.209 -4.871 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.397 -5.645 -4.583 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.820 -5.225 -3.300 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.718 -7.712 -3.535 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.146 -7.189 -2.664 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.388 -7.268 -3.732 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.895 -8.789 -5.738 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.842 -8.387 -5.395 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.344 -9.807 -7.480 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.435 -10.163 -8.193 1.00 0.00 H new ATOM 22 N LYS A 2 -8.142 -5.694 -6.546 1.00 0.00 N ATOM 23 CA LYS A 2 -7.497 -6.274 -7.719 1.00 0.00 C ATOM 24 C LYS A 2 -6.276 -5.482 -8.171 1.00 0.00 C ATOM 25 O LYS A 2 -5.183 -6.034 -8.189 1.00 0.00 O ATOM 26 CB LYS A 2 -8.554 -6.479 -8.805 1.00 0.00 C ATOM 27 CG LYS A 2 -8.137 -7.577 -9.792 1.00 0.00 C ATOM 28 CD LYS A 2 -9.359 -7.938 -10.633 1.00 0.00 C ATOM 29 CE LYS A 2 -9.085 -9.080 -11.607 1.00 0.00 C ATOM 30 NZ LYS A 2 -10.342 -9.526 -12.236 1.00 0.00 N ATOM 0 H LYS A 2 -9.058 -5.283 -6.725 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.083 -7.250 -7.466 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.505 -6.745 -8.344 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.711 -5.544 -9.343 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.324 -7.229 -10.429 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.770 -8.452 -9.257 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.180 -8.218 -9.973 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.684 -7.060 -11.191 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.382 -8.753 -12.374 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.618 -9.912 -11.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.143 -10.304 -12.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.000 -9.856 -11.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.771 -8.733 -12.754 1.00 0.00 H new ATOM 44 N GLN A 3 -6.414 -4.191 -8.477 1.00 0.00 N ATOM 45 CA GLN A 3 -5.294 -3.366 -8.940 1.00 0.00 C ATOM 46 C GLN A 3 -4.179 -3.237 -7.898 1.00 0.00 C ATOM 47 O GLN A 3 -3.018 -3.014 -8.237 1.00 0.00 O ATOM 48 CB GLN A 3 -5.832 -1.982 -9.287 1.00 0.00 C ATOM 49 CG GLN A 3 -4.816 -1.151 -10.092 1.00 0.00 C ATOM 50 CD GLN A 3 -5.504 -0.173 -11.040 1.00 0.00 C ATOM 51 OE1 GLN A 3 -6.108 0.797 -10.601 1.00 0.00 O ATOM 52 NE2 GLN A 3 -5.421 -0.403 -12.342 1.00 0.00 N ATOM 0 H GLN A 3 -7.299 -3.689 -8.412 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.854 -3.852 -9.811 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.752 -2.085 -9.862 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.087 -1.452 -8.369 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -4.173 -0.600 -9.406 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.173 -1.819 -10.664 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.912 -1.218 -12.685 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.866 0.235 -13.002 1.00 0.00 H new ATOM 61 N CYS A 4 -4.546 -3.365 -6.628 1.00 0.00 N ATOM 62 CA CYS A 4 -3.654 -3.491 -5.492 1.00 0.00 C ATOM 63 C CYS A 4 -2.792 -4.748 -5.693 1.00 0.00 C ATOM 64 O CYS A 4 -1.572 -4.639 -5.843 1.00 0.00 O ATOM 65 CB CYS A 4 -4.568 -3.533 -4.254 1.00 0.00 C ATOM 66 SG CYS A 4 -4.772 -2.048 -3.254 1.00 0.00 S ATOM 0 H CYS A 4 -5.528 -3.384 -6.353 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.950 -2.668 -5.372 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.559 -3.840 -4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.195 -4.320 -3.599 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.933 -2.383 -2.008 1.00 0.00 H new ATOM 71 N HIS A 5 -3.431 -5.917 -5.786 1.00 0.00 N ATOM 72 CA HIS A 5 -2.776 -7.213 -5.936 1.00 0.00 C ATOM 73 C HIS A 5 -1.984 -7.306 -7.249 1.00 0.00 C ATOM 74 O HIS A 5 -0.923 -7.923 -7.259 1.00 0.00 O ATOM 75 CB HIS A 5 -3.812 -8.345 -5.816 1.00 0.00 C ATOM 76 CG HIS A 5 -4.362 -8.581 -4.426 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.713 -9.804 -3.891 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.600 -7.637 -3.464 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.175 -9.594 -2.648 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.096 -8.287 -2.332 1.00 0.00 N ATOM 0 H HIS A 5 -4.448 -5.987 -5.758 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.051 -7.323 -5.130 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.644 -8.124 -6.484 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.356 -9.270 -6.169 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.433 -6.575 -3.563 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.556 -10.364 -1.994 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.348 -7.857 -1.442 1.00 0.00 H new ATOM 88 N LYS A 6 -2.399 -6.620 -8.328 1.00 0.00 N ATOM 89 CA LYS A 6 -1.622 -6.522 -9.575 1.00 0.00 C ATOM 90 C LYS A 6 -0.173 -6.100 -9.324 1.00 0.00 C ATOM 91 O LYS A 6 0.715 -6.558 -10.042 1.00 0.00 O ATOM 92 CB LYS A 6 -2.234 -5.536 -10.571 1.00 0.00 C ATOM 93 CG LYS A 6 -3.552 -6.000 -11.200 1.00 0.00 C ATOM 94 CD LYS A 6 -3.814 -5.109 -12.414 1.00 0.00 C ATOM 95 CE LYS A 6 -5.276 -5.095 -12.874 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.772 -6.411 -13.323 1.00 0.00 N ATOM 0 H LYS A 6 -3.286 -6.117 -8.359 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.645 -7.526 -9.998 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.403 -4.586 -10.064 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.513 -5.349 -11.367 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.488 -7.047 -11.498 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.369 -5.922 -10.482 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.509 -4.090 -12.176 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.187 -5.445 -13.240 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.902 -4.742 -12.054 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.384 -4.379 -13.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.765 -6.325 -13.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.199 -6.743 -14.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.701 -7.094 -12.542 1.00 0.00 H new ATOM 110 N LYS A 7 0.076 -5.217 -8.348 1.00 0.00 N ATOM 111 CA LYS A 7 1.422 -4.739 -8.043 1.00 0.00 C ATOM 112 C LYS A 7 2.105 -5.567 -6.945 1.00 0.00 C ATOM 113 O LYS A 7 3.113 -5.112 -6.392 1.00 0.00 O ATOM 114 CB LYS A 7 1.354 -3.261 -7.636 1.00 0.00 C ATOM 115 CG LYS A 7 2.582 -2.475 -8.107 1.00 0.00 C ATOM 116 CD LYS A 7 2.367 -1.690 -9.395 1.00 0.00 C ATOM 117 CE LYS A 7 3.469 -0.638 -9.475 1.00 0.00 C ATOM 118 NZ LYS A 7 3.440 0.149 -10.725 1.00 0.00 N ATOM 0 H LYS A 7 -0.650 -4.818 -7.752 1.00 0.00 H new ATOM 0 HA LYS A 7 2.029 -4.852 -8.941 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.454 -2.811 -8.055 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.272 -3.188 -6.552 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.880 -1.783 -7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.410 -3.169 -8.252 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.405 -2.353 -10.260 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.384 -1.218 -9.398 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.377 0.039 -8.626 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.438 -1.130 -9.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.213 0.844 -10.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.557 -0.488 -11.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.529 0.645 -10.802 1.00 0.00 H new ATOM 132 N GLY A 8 1.537 -6.702 -6.539 1.00 0.00 N ATOM 133 CA GLY A 8 1.974 -7.451 -5.371 1.00 0.00 C ATOM 134 C GLY A 8 1.285 -7.028 -4.085 1.00 0.00 C ATOM 135 O GLY A 8 1.580 -7.617 -3.046 1.00 0.00 O ATOM 0 H GLY A 8 0.748 -7.130 -7.023 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.790 -8.512 -5.540 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.051 -7.329 -5.254 1.00 0.00 H new ATOM 139 N GLY A 9 0.439 -5.993 -4.109 1.00 0.00 N ATOM 140 CA GLY A 9 0.122 -5.263 -2.897 1.00 0.00 C ATOM 141 C GLY A 9 -1.119 -5.727 -2.160 1.00 0.00 C ATOM 142 O GLY A 9 -2.162 -5.935 -2.778 1.00 0.00 O ATOM 0 H GLY A 9 -0.029 -5.652 -4.948 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.973 -5.332 -2.219 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.001 -4.210 -3.150 1.00 0.00 H new ATOM 146 N HIS A 10 -1.017 -5.756 -0.829 1.00 0.00 N ATOM 147 CA HIS A 10 -2.128 -6.018 0.073 1.00 0.00 C ATOM 148 C HIS A 10 -2.991 -4.751 0.230 1.00 0.00 C ATOM 149 O HIS A 10 -3.914 -4.588 -0.564 1.00 0.00 O ATOM 150 CB HIS A 10 -1.607 -6.637 1.386 1.00 0.00 C ATOM 151 CG HIS A 10 -2.331 -7.896 1.776 1.00 0.00 C ATOM 152 ND1 HIS A 10 -3.527 -7.966 2.448 1.00 0.00 N ATOM 153 CD2 HIS A 10 -1.904 -9.175 1.551 1.00 0.00 C ATOM 154 CE1 HIS A 10 -3.853 -9.259 2.588 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.879 -10.032 2.076 1.00 0.00 N ATOM 0 H HIS A 10 -0.136 -5.593 -0.342 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.803 -6.767 -0.342 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.544 -6.855 1.281 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.705 -5.906 2.189 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.988 -9.469 1.061 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.761 -9.625 3.044 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.855 -11.052 2.071 1.00 0.00 H new ATOM 163 N CYS A 11 -2.706 -3.881 1.218 1.00 0.00 N ATOM 164 CA CYS A 11 -3.413 -2.671 1.680 1.00 0.00 C ATOM 165 C CYS A 11 -3.042 -2.475 3.153 1.00 0.00 C ATOM 166 O CYS A 11 -3.341 -3.356 3.957 1.00 0.00 O ATOM 167 CB CYS A 11 -4.945 -2.746 1.588 1.00 0.00 C ATOM 168 SG CYS A 11 -5.681 -2.191 0.029 1.00 0.00 S ATOM 0 H CYS A 11 -1.869 -4.029 1.782 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.108 -1.852 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.248 -3.778 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.366 -2.150 2.397 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.315 -1.073 0.222 1.00 0.00 H new ATOM 173 N PHE A 12 -2.403 -1.362 3.521 1.00 0.00 N ATOM 174 CA PHE A 12 -1.891 -1.106 4.872 1.00 0.00 C ATOM 175 C PHE A 12 -2.099 0.365 5.247 1.00 0.00 C ATOM 176 O PHE A 12 -2.229 1.183 4.339 1.00 0.00 O ATOM 177 CB PHE A 12 -0.391 -1.446 4.927 1.00 0.00 C ATOM 178 CG PHE A 12 -0.019 -2.808 4.423 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.563 -3.923 5.064 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.857 -2.962 3.338 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.308 -5.203 4.564 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.138 -4.249 2.846 1.00 0.00 C ATOM 183 CZ PHE A 12 0.557 -5.371 3.466 1.00 0.00 C ATOM 0 H PHE A 12 -2.222 -0.595 2.874 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.434 -1.731 5.581 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.154 -0.702 4.347 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.053 -1.355 5.959 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.178 -3.797 5.943 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.314 -2.096 2.883 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.775 -6.064 5.020 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.795 -4.376 1.998 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.775 -6.363 3.099 1.00 0.00 H new ATOM 193 N PRO A 13 -2.106 0.762 6.528 1.00 0.00 N ATOM 194 CA PRO A 13 -2.324 2.159 6.886 1.00 0.00 C ATOM 195 C PRO A 13 -1.172 3.051 6.438 1.00 0.00 C ATOM 196 O PRO A 13 -0.060 2.598 6.187 1.00 0.00 O ATOM 197 CB PRO A 13 -2.571 2.186 8.384 1.00 0.00 C ATOM 198 CG PRO A 13 -2.131 0.828 8.928 1.00 0.00 C ATOM 199 CD PRO A 13 -1.956 -0.078 7.704 1.00 0.00 C ATOM 0 HA PRO A 13 -3.188 2.572 6.366 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.008 2.992 8.854 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.624 2.366 8.599 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.199 0.914 9.487 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.876 0.421 9.612 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.976 -0.555 7.714 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.699 -0.876 7.705 1.00 0.00 H new ATOM 207 N LYS A 14 -1.407 4.355 6.348 1.00 0.00 N ATOM 208 CA LYS A 14 -0.349 5.344 6.221 1.00 0.00 C ATOM 209 C LYS A 14 0.584 5.201 7.419 1.00 0.00 C ATOM 210 O LYS A 14 1.791 5.144 7.181 1.00 0.00 O ATOM 211 CB LYS A 14 -1.023 6.722 6.089 1.00 0.00 C ATOM 212 CG LYS A 14 -0.111 7.936 6.287 1.00 0.00 C ATOM 213 CD LYS A 14 0.267 8.689 5.015 1.00 0.00 C ATOM 214 CE LYS A 14 1.154 7.892 4.060 1.00 0.00 C ATOM 215 NZ LYS A 14 1.931 8.822 3.211 1.00 0.00 N ATOM 0 H LYS A 14 -2.345 4.756 6.361 1.00 0.00 H new ATOM 0 HA LYS A 14 0.273 5.208 5.336 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.476 6.790 5.100 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.834 6.779 6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.603 8.631 6.967 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.804 7.605 6.778 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.645 8.978 4.492 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.782 9.610 5.290 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.829 7.250 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.541 7.241 3.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.534 8.278 2.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.279 9.417 2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.527 9.426 3.813 1.00 0.00 H new ATOM 229 N GLU A 15 0.051 5.039 8.631 1.00 0.00 N ATOM 230 CA GLU A 15 0.871 5.019 9.850 1.00 0.00 C ATOM 231 C GLU A 15 1.843 3.839 9.933 1.00 0.00 C ATOM 232 O GLU A 15 2.789 3.858 10.718 1.00 0.00 O ATOM 233 CB GLU A 15 0.000 5.066 11.102 1.00 0.00 C ATOM 234 CG GLU A 15 -0.879 3.831 11.303 1.00 0.00 C ATOM 235 CD GLU A 15 -0.847 3.330 12.746 1.00 0.00 C ATOM 236 OE1 GLU A 15 0.161 2.715 13.151 1.00 0.00 O ATOM 237 OE2 GLU A 15 -1.801 3.593 13.514 1.00 0.00 O ATOM 0 H GLU A 15 -0.948 4.919 8.798 1.00 0.00 H new ATOM 0 HA GLU A 15 1.483 5.919 9.794 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.643 5.186 11.974 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.638 5.948 11.054 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.906 4.069 11.025 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.544 3.036 10.636 1.00 0.00 H new ATOM 244 N LYS A 16 1.609 2.809 9.121 1.00 0.00 N ATOM 245 CA LYS A 16 2.463 1.646 9.007 1.00 0.00 C ATOM 246 C LYS A 16 3.823 2.100 8.537 1.00 0.00 C ATOM 247 O LYS A 16 4.809 1.887 9.226 1.00 0.00 O ATOM 248 CB LYS A 16 1.699 0.583 8.206 1.00 0.00 C ATOM 249 CG LYS A 16 1.889 0.565 6.689 1.00 0.00 C ATOM 250 CD LYS A 16 3.009 -0.399 6.370 1.00 0.00 C ATOM 251 CE LYS A 16 3.053 -0.957 4.965 1.00 0.00 C ATOM 252 NZ LYS A 16 3.252 0.073 3.931 1.00 0.00 N ATOM 0 H LYS A 16 0.794 2.768 8.510 1.00 0.00 H new ATOM 0 HA LYS A 16 2.694 1.136 9.942 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.983 -0.396 8.591 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.636 0.709 8.410 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.968 0.257 6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.130 1.563 6.323 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.956 0.105 6.565 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.944 -1.236 7.065 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.858 -1.689 4.898 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.123 -1.488 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.862 -0.304 3.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.332 0.343 3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.703 0.909 4.356 1.00 0.00 H new ATOM 266 N ILE A 17 3.812 2.790 7.399 1.00 0.00 N ATOM 267 CA ILE A 17 4.941 3.219 6.605 1.00 0.00 C ATOM 268 C ILE A 17 5.736 1.953 6.212 1.00 0.00 C ATOM 269 O ILE A 17 6.202 1.207 7.066 1.00 0.00 O ATOM 270 CB ILE A 17 5.690 4.320 7.404 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.268 5.740 6.951 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.226 4.201 7.353 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.469 6.781 8.060 1.00 0.00 C ATOM 0 H ILE A 17 2.930 3.085 6.979 1.00 0.00 H new ATOM 0 HA ILE A 17 4.689 3.695 5.658 1.00 0.00 H new ATOM 0 HB ILE A 17 5.392 4.159 8.440 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.848 6.028 6.074 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.220 5.728 6.651 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.673 5.007 7.935 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.531 3.241 7.769 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.562 4.271 6.319 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.160 7.762 7.699 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.868 6.509 8.928 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.521 6.813 8.343 1.00 0.00 H new ATOM 285 N CYS A 18 5.762 1.575 4.927 1.00 0.00 N ATOM 286 CA CYS A 18 6.674 0.495 4.545 1.00 0.00 C ATOM 287 C CYS A 18 8.078 1.090 4.444 1.00 0.00 C ATOM 288 O CYS A 18 8.219 2.291 4.194 1.00 0.00 O ATOM 289 CB CYS A 18 6.281 -0.173 3.226 1.00 0.00 C ATOM 290 SG CYS A 18 5.843 -1.913 3.442 1.00 0.00 S ATOM 0 H CYS A 18 5.198 1.974 4.176 1.00 0.00 H new ATOM 0 HA CYS A 18 6.630 -0.288 5.302 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.437 0.360 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.108 -0.094 2.521 1.00 0.00 H new ATOM 0 HG CYS A 18 6.425 -2.624 2.523 1.00 0.00 H new ATOM 295 N LEU A 19 9.100 0.253 4.566 1.00 0.00 N ATOM 296 CA LEU A 19 10.477 0.624 4.296 1.00 0.00 C ATOM 297 C LEU A 19 11.172 -0.586 3.656 1.00 0.00 C ATOM 298 O LEU A 19 10.877 -1.718 4.051 1.00 0.00 O ATOM 299 CB LEU A 19 11.156 1.092 5.605 1.00 0.00 C ATOM 300 CG LEU A 19 11.920 2.428 5.492 1.00 0.00 C ATOM 301 CD1 LEU A 19 11.008 3.603 5.096 1.00 0.00 C ATOM 302 CD2 LEU A 19 12.564 2.757 6.843 1.00 0.00 C ATOM 0 H LEU A 19 8.990 -0.717 4.860 1.00 0.00 H new ATOM 0 HA LEU A 19 10.542 1.461 3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.395 1.189 6.379 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.850 0.319 5.935 1.00 0.00 H new ATOM 0 HG LEU A 19 12.668 2.302 4.710 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.599 4.517 5.032 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.550 3.398 4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.228 3.728 5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.105 3.700 6.768 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.789 2.843 7.604 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.257 1.962 7.119 1.00 0.00 H new ATOM 314 N PRO A 20 12.084 -0.379 2.692 1.00 0.00 N ATOM 315 CA PRO A 20 12.345 0.911 2.079 1.00 0.00 C ATOM 316 C PRO A 20 11.170 1.365 1.193 1.00 0.00 C ATOM 317 O PRO A 20 10.407 0.523 0.707 1.00 0.00 O ATOM 318 CB PRO A 20 13.623 0.742 1.290 1.00 0.00 C ATOM 319 CG PRO A 20 13.600 -0.728 0.893 1.00 0.00 C ATOM 320 CD PRO A 20 12.894 -1.411 2.066 1.00 0.00 C ATOM 0 HA PRO A 20 12.453 1.695 2.829 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.645 1.394 0.417 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.501 0.983 1.890 1.00 0.00 H new ATOM 0 HG2 PRO A 20 13.062 -0.882 -0.042 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.607 -1.119 0.749 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.275 -2.240 1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.616 -1.824 2.771 1.00 0.00 H new ATOM 328 N PRO A 21 11.007 2.683 0.998 1.00 0.00 N ATOM 329 CA PRO A 21 9.816 3.300 0.419 1.00 0.00 C ATOM 330 C PRO A 21 9.827 3.204 -1.115 1.00 0.00 C ATOM 331 O PRO A 21 9.926 4.210 -1.822 1.00 0.00 O ATOM 332 CB PRO A 21 9.850 4.735 0.952 1.00 0.00 C ATOM 333 CG PRO A 21 11.345 5.044 1.038 1.00 0.00 C ATOM 334 CD PRO A 21 11.957 3.702 1.427 1.00 0.00 C ATOM 0 HA PRO A 21 8.887 2.802 0.698 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.335 5.425 0.283 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.366 4.814 1.926 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.737 5.405 0.087 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.555 5.813 1.781 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.924 3.561 0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.126 3.648 2.502 1.00 0.00 H new ATOM 342 N SER A 22 9.706 1.990 -1.641 1.00 0.00 N ATOM 343 CA SER A 22 9.750 1.698 -3.071 1.00 0.00 C ATOM 344 C SER A 22 8.516 0.881 -3.453 1.00 0.00 C ATOM 345 O SER A 22 7.743 1.280 -4.328 1.00 0.00 O ATOM 346 CB SER A 22 11.081 1.004 -3.391 1.00 0.00 C ATOM 347 OG SER A 22 11.428 1.196 -4.741 1.00 0.00 O ATOM 0 H SER A 22 9.571 1.157 -1.068 1.00 0.00 H new ATOM 0 HA SER A 22 9.716 2.606 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.867 1.400 -2.748 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.002 -0.062 -3.178 1.00 0.00 H new ATOM 0 HG SER A 22 12.280 0.748 -4.927 1.00 0.00 H new ATOM 353 N SER A 23 8.265 -0.215 -2.735 1.00 0.00 N ATOM 354 CA SER A 23 7.021 -0.965 -2.826 1.00 0.00 C ATOM 355 C SER A 23 5.808 -0.141 -2.453 1.00 0.00 C ATOM 356 O SER A 23 4.723 -0.554 -2.837 1.00 0.00 O ATOM 357 CB SER A 23 7.103 -2.168 -1.914 1.00 0.00 C ATOM 358 OG SER A 23 8.232 -2.956 -2.241 1.00 0.00 O ATOM 0 H SER A 23 8.930 -0.607 -2.068 1.00 0.00 H new ATOM 0 HA SER A 23 6.899 -1.266 -3.866 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.167 -1.842 -0.876 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.196 -2.765 -2.006 1.00 0.00 H new ATOM 0 HG SER A 23 8.275 -3.731 -1.642 1.00 0.00 H new ATOM 364 N ASP A 24 5.901 0.967 -1.716 1.00 0.00 N ATOM 365 CA ASP A 24 4.743 1.768 -1.436 1.00 0.00 C ATOM 366 C ASP A 24 4.454 2.652 -2.670 1.00 0.00 C ATOM 367 O ASP A 24 4.965 3.770 -2.773 1.00 0.00 O ATOM 368 CB ASP A 24 4.843 2.584 -0.128 1.00 0.00 C ATOM 369 CG ASP A 24 5.811 2.234 0.989 1.00 0.00 C ATOM 370 OD1 ASP A 24 6.836 1.569 0.758 1.00 0.00 O ATOM 371 OD2 ASP A 24 5.452 2.628 2.131 1.00 0.00 O ATOM 0 H ASP A 24 6.769 1.316 -1.311 1.00 0.00 H new ATOM 0 HA ASP A 24 3.901 1.100 -1.255 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.064 3.611 -0.419 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.847 2.585 0.314 1.00 0.00 H new ATOM 376 N PHE A 25 3.706 2.142 -3.654 1.00 0.00 N ATOM 377 CA PHE A 25 3.485 2.808 -4.957 1.00 0.00 C ATOM 378 C PHE A 25 2.277 3.784 -4.803 1.00 0.00 C ATOM 379 O PHE A 25 1.212 3.546 -5.360 1.00 0.00 O ATOM 380 CB PHE A 25 3.105 1.759 -6.041 1.00 0.00 C ATOM 381 CG PHE A 25 2.574 0.457 -5.482 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.226 0.434 -5.093 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.381 -0.671 -5.270 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.661 -0.692 -4.495 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.816 -1.822 -4.688 1.00 0.00 C ATOM 386 CZ PHE A 25 1.464 -1.828 -4.296 1.00 0.00 C ATOM 0 H PHE A 25 3.228 1.244 -3.574 1.00 0.00 H new ATOM 0 HA PHE A 25 4.395 3.330 -5.253 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.354 2.191 -6.702 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.983 1.549 -6.651 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.613 1.307 -5.260 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.424 -0.657 -5.550 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.375 -0.691 -4.190 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.422 -2.704 -4.542 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.041 -2.711 -3.840 1.00 0.00 H new ATOM 396 N GLY A 26 2.368 4.865 -4.020 1.00 0.00 N ATOM 397 CA GLY A 26 1.288 5.824 -3.698 1.00 0.00 C ATOM 398 C GLY A 26 -0.162 5.328 -3.503 1.00 0.00 C ATOM 399 O GLY A 26 -1.083 6.140 -3.580 1.00 0.00 O ATOM 0 H GLY A 26 3.246 5.115 -3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.578 6.341 -2.783 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.270 6.569 -4.494 1.00 0.00 H new ATOM 403 N LYS A 27 -0.362 4.056 -3.126 1.00 0.00 N ATOM 404 CA LYS A 27 -1.634 3.334 -2.944 1.00 0.00 C ATOM 405 C LYS A 27 -2.249 2.922 -4.288 1.00 0.00 C ATOM 406 O LYS A 27 -1.886 3.418 -5.347 1.00 0.00 O ATOM 407 CB LYS A 27 -2.625 4.056 -2.002 1.00 0.00 C ATOM 408 CG LYS A 27 -3.685 4.993 -2.606 1.00 0.00 C ATOM 409 CD LYS A 27 -5.103 4.494 -2.313 1.00 0.00 C ATOM 410 CE LYS A 27 -6.118 5.480 -2.899 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.251 4.801 -3.564 1.00 0.00 N ATOM 0 H LYS A 27 0.433 3.451 -2.922 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.394 2.409 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.150 3.291 -1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.038 4.639 -1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.560 5.997 -2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.538 5.065 -3.684 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.249 3.504 -2.745 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.252 4.397 -1.238 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.499 6.120 -2.103 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.616 6.129 -3.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.747 5.476 -4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.894 4.008 -4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.910 4.441 -2.845 1.00 0.00 H new ATOM 425 N MET A 28 -3.198 1.983 -4.238 1.00 0.00 N ATOM 426 CA MET A 28 -3.919 1.477 -5.392 1.00 0.00 C ATOM 427 C MET A 28 -5.416 1.540 -5.068 1.00 0.00 C ATOM 428 O MET A 28 -5.972 2.615 -4.861 1.00 0.00 O ATOM 429 CB MET A 28 -3.405 0.076 -5.758 1.00 0.00 C ATOM 430 CG MET A 28 -1.995 0.088 -6.338 1.00 0.00 C ATOM 431 SD MET A 28 -1.887 0.489 -8.091 1.00 0.00 S ATOM 432 CE MET A 28 -0.131 0.918 -8.189 1.00 0.00 C ATOM 0 H MET A 28 -3.489 1.546 -3.364 1.00 0.00 H new ATOM 0 HA MET A 28 -3.750 2.082 -6.283 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.420 -0.554 -4.868 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.085 -0.376 -6.480 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.396 0.808 -5.780 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.546 -0.892 -6.178 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.131 1.144 -9.223 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.066 1.790 -7.566 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.469 0.078 -7.838 1.00 0.00 H new ATOM 442 N ASP A 29 -6.049 0.386 -4.891 1.00 0.00 N ATOM 443 CA ASP A 29 -7.479 0.169 -4.676 1.00 0.00 C ATOM 444 C ASP A 29 -7.869 0.291 -3.185 1.00 0.00 C ATOM 445 O ASP A 29 -8.836 -0.328 -2.737 1.00 0.00 O ATOM 446 CB ASP A 29 -7.788 -1.224 -5.254 1.00 0.00 C ATOM 447 CG ASP A 29 -9.254 -1.438 -5.618 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.762 -0.698 -6.487 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.816 -2.470 -5.195 1.00 0.00 O ATOM 0 H ASP A 29 -5.535 -0.495 -4.894 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.072 0.935 -5.176 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.178 -1.380 -6.144 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.491 -1.981 -4.528 1.00 0.00 H new ATOM 454 N CYS A 30 -7.062 1.011 -2.390 1.00 0.00 N ATOM 455 CA CYS A 30 -7.244 1.222 -0.944 1.00 0.00 C ATOM 456 C CYS A 30 -8.084 2.469 -0.635 1.00 0.00 C ATOM 457 O CYS A 30 -8.294 3.303 -1.517 1.00 0.00 O ATOM 458 CB CYS A 30 -5.875 1.425 -0.263 1.00 0.00 C ATOM 459 SG CYS A 30 -5.796 0.844 1.450 1.00 0.00 S ATOM 0 H CYS A 30 -6.232 1.481 -2.751 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.757 0.336 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.113 0.906 -0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.626 2.486 -0.286 1.00 0.00 H new ATOM 0 HG CYS A 30 -5.416 -0.399 1.470 1.00 0.00 H new ATOM 464 N ARG A 31 -8.410 2.661 0.650 1.00 0.00 N ATOM 465 CA ARG A 31 -8.901 3.911 1.233 1.00 0.00 C ATOM 466 C ARG A 31 -7.917 5.033 0.941 1.00 0.00 C ATOM 467 O ARG A 31 -6.725 4.777 0.784 1.00 0.00 O ATOM 468 CB ARG A 31 -9.121 3.806 2.762 1.00 0.00 C ATOM 469 CG ARG A 31 -9.319 2.384 3.305 1.00 0.00 C ATOM 470 CD ARG A 31 -9.558 2.307 4.819 1.00 0.00 C ATOM 471 NE ARG A 31 -10.952 1.931 5.140 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.434 1.091 6.071 1.00 0.00 C ATOM 473 NH1 ARG A 31 -10.629 0.431 6.894 1.00 0.00 N ATOM 474 NH2 ARG A 31 -12.747 0.923 6.184 1.00 0.00 N ATOM 0 H ARG A 31 -8.334 1.914 1.340 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.868 4.122 0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.264 4.253 3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.994 4.402 3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.166 1.928 2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.440 1.789 3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.876 1.579 5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.329 3.272 5.272 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.661 2.382 4.562 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.619 0.556 6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.020 -0.201 7.592 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.381 1.430 5.566 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.121 0.287 6.888 1.00 0.00 H new ATOM 488 N TRP A 32 -8.382 6.276 1.000 1.00 0.00 N ATOM 489 CA TRP A 32 -7.530 7.454 0.848 1.00 0.00 C ATOM 490 C TRP A 32 -6.478 7.520 1.946 1.00 0.00 C ATOM 491 O TRP A 32 -5.292 7.667 1.660 1.00 0.00 O ATOM 492 CB TRP A 32 -8.390 8.725 0.830 1.00 0.00 C ATOM 493 CG TRP A 32 -7.679 10.018 1.054 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.761 10.557 0.233 1.00 0.00 C ATOM 495 CD2 TRP A 32 -7.796 10.940 2.173 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.354 11.784 0.722 1.00 0.00 N ATOM 497 CE2 TRP A 32 -6.959 12.067 1.928 1.00 0.00 C ATOM 498 CE3 TRP A 32 -8.541 10.937 3.369 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -6.895 13.154 2.813 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -8.460 12.002 4.282 1.00 0.00 C ATOM 501 CH2 TRP A 32 -7.644 13.116 4.001 1.00 0.00 C ATOM 0 H TRP A 32 -9.365 6.498 1.155 1.00 0.00 H new ATOM 0 HA TRP A 32 -7.002 7.377 -0.102 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.898 8.778 -0.133 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.162 8.624 1.593 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.396 10.099 -0.674 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.692 12.401 0.251 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -9.187 10.100 3.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -6.277 14.010 2.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -9.025 11.967 5.202 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -7.594 13.939 4.698 1.00 0.00 H new ATOM 512 N ARG A 33 -6.898 7.433 3.207 1.00 0.00 N ATOM 513 CA ARG A 33 -5.997 7.607 4.340 1.00 0.00 C ATOM 514 C ARG A 33 -5.107 6.378 4.563 1.00 0.00 C ATOM 515 O ARG A 33 -4.255 6.367 5.449 1.00 0.00 O ATOM 516 CB ARG A 33 -6.864 7.935 5.564 1.00 0.00 C ATOM 517 CG ARG A 33 -6.081 8.463 6.776 1.00 0.00 C ATOM 518 CD ARG A 33 -6.952 9.363 7.665 1.00 0.00 C ATOM 519 NE ARG A 33 -6.986 10.771 7.216 1.00 0.00 N ATOM 520 CZ ARG A 33 -6.403 11.820 7.820 1.00 0.00 C ATOM 521 NH1 ARG A 33 -5.559 11.653 8.837 1.00 0.00 N ATOM 522 NH2 ARG A 33 -6.673 13.056 7.416 1.00 0.00 N ATOM 0 H ARG A 33 -7.865 7.241 3.469 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.301 8.424 4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.609 8.677 5.277 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.406 7.037 5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.708 7.623 7.362 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.211 9.023 6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.968 8.970 7.683 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.577 9.324 8.688 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.505 10.966 6.360 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.344 10.714 9.172 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.128 12.464 9.281 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.324 13.210 6.646 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.229 13.851 7.876 1.00 0.00 H new ATOM 536 N TRP A 34 -5.318 5.315 3.790 1.00 0.00 N ATOM 537 CA TRP A 34 -4.553 4.086 3.841 1.00 0.00 C ATOM 538 C TRP A 34 -3.756 4.024 2.533 1.00 0.00 C ATOM 539 O TRP A 34 -3.941 4.823 1.616 1.00 0.00 O ATOM 540 CB TRP A 34 -5.488 2.905 4.149 1.00 0.00 C ATOM 541 CG TRP A 34 -6.040 2.913 5.542 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.775 3.884 6.132 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.888 1.877 6.543 1.00 0.00 C ATOM 544 NE1 TRP A 34 -6.996 3.560 7.457 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.480 2.320 7.759 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.308 0.598 6.519 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.449 1.546 8.925 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.273 -0.189 7.682 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.823 0.290 8.887 1.00 0.00 C ATOM 0 H TRP A 34 -6.056 5.292 3.086 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.826 4.039 4.652 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.316 2.916 3.441 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.945 1.974 3.990 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.134 4.777 5.642 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.479 4.161 8.125 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.886 0.217 5.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.899 1.909 9.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.821 -1.169 7.652 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.763 -0.310 9.783 1.00 0.00 H new ATOM 560 N LYS A 35 -2.790 3.123 2.457 1.00 0.00 N ATOM 561 CA LYS A 35 -1.903 2.961 1.317 1.00 0.00 C ATOM 562 C LYS A 35 -1.897 1.504 0.922 1.00 0.00 C ATOM 563 O LYS A 35 -2.543 0.655 1.529 1.00 0.00 O ATOM 564 CB LYS A 35 -0.517 3.582 1.589 1.00 0.00 C ATOM 565 CG LYS A 35 0.203 3.093 2.855 1.00 0.00 C ATOM 566 CD LYS A 35 1.576 3.776 2.915 1.00 0.00 C ATOM 567 CE LYS A 35 2.192 3.844 4.316 1.00 0.00 C ATOM 568 NZ LYS A 35 2.997 5.086 4.465 1.00 0.00 N ATOM 0 H LYS A 35 -2.596 2.464 3.211 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.264 3.519 0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.124 3.382 0.730 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.632 4.664 1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.382 3.334 3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.317 2.009 2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.262 3.243 2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.481 4.789 2.524 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.404 3.820 5.069 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.822 2.971 4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.009 4.849 4.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.775 5.739 3.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.770 5.540 5.373 1.00 0.00 H new ATOM 582 N CYS A 36 -1.182 1.198 -0.142 1.00 0.00 N ATOM 583 CA CYS A 36 -0.943 -0.164 -0.555 1.00 0.00 C ATOM 584 C CYS A 36 0.526 -0.237 -0.915 1.00 0.00 C ATOM 585 O CYS A 36 1.176 0.772 -1.181 1.00 0.00 O ATOM 586 CB CYS A 36 -1.868 -0.552 -1.709 1.00 0.00 C ATOM 587 SG CYS A 36 -1.697 -2.281 -2.207 1.00 0.00 S ATOM 0 H CYS A 36 -0.748 1.896 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.166 -0.882 0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.901 -0.365 -1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.658 0.089 -2.566 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.808 -2.690 -2.743 1.00 0.00 H new ATOM 592 N CYS A 37 1.031 -1.449 -0.822 1.00 0.00 N ATOM 593 CA CYS A 37 2.403 -1.860 -0.942 1.00 0.00 C ATOM 594 C CYS A 37 2.352 -3.378 -1.024 1.00 0.00 C ATOM 595 O CYS A 37 1.357 -3.909 -0.530 1.00 0.00 O ATOM 596 CB CYS A 37 3.089 -1.492 0.364 1.00 0.00 C ATOM 597 SG CYS A 37 4.856 -1.746 0.372 1.00 0.00 S ATOM 0 H CYS A 37 0.423 -2.248 -0.642 1.00 0.00 H new ATOM 0 HA CYS A 37 2.917 -1.410 -1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.885 -0.444 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.647 -2.079 1.169 1.00 0.00 H new ATOM 0 HG CYS A 37 5.306 -1.625 1.586 1.00 0.00 H new ATOM 602 N LYS A 38 3.404 -4.017 -1.557 1.00 0.00 N ATOM 603 CA LYS A 38 3.673 -5.465 -1.652 1.00 0.00 C ATOM 604 C LYS A 38 3.268 -6.219 -0.352 1.00 0.00 C ATOM 605 O LYS A 38 2.083 -6.383 -0.071 1.00 0.00 O ATOM 606 CB LYS A 38 5.168 -5.629 -2.014 1.00 0.00 C ATOM 607 CG LYS A 38 5.568 -5.369 -3.477 1.00 0.00 C ATOM 608 CD LYS A 38 7.010 -5.890 -3.622 1.00 0.00 C ATOM 609 CE LYS A 38 7.800 -5.436 -4.846 1.00 0.00 C ATOM 610 NZ LYS A 38 7.239 -5.931 -6.112 1.00 0.00 N ATOM 0 H LYS A 38 4.165 -3.482 -1.975 1.00 0.00 H new ATOM 0 HA LYS A 38 3.061 -5.922 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.745 -4.955 -1.381 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.469 -6.644 -1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.896 -5.885 -4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.511 -4.307 -3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.566 -5.594 -2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.976 -6.979 -3.628 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.828 -4.347 -4.869 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.830 -5.779 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.818 -5.590 -6.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.236 -6.971 -6.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.265 -5.583 -6.220 1.00 0.00 H new ATOM 624 N LYS A 39 4.225 -6.669 0.469 1.00 0.00 N ATOM 625 CA LYS A 39 4.028 -7.146 1.832 1.00 0.00 C ATOM 626 C LYS A 39 5.336 -7.035 2.607 1.00 0.00 C ATOM 627 O LYS A 39 5.429 -6.225 3.524 1.00 0.00 O ATOM 628 CB LYS A 39 3.527 -8.593 1.794 1.00 0.00 C ATOM 629 CG LYS A 39 3.080 -9.077 3.188 1.00 0.00 C ATOM 630 CD LYS A 39 2.914 -10.600 3.223 1.00 0.00 C ATOM 631 CE LYS A 39 3.053 -11.188 4.634 1.00 0.00 C ATOM 632 NZ LYS A 39 1.893 -10.914 5.502 1.00 0.00 N ATOM 0 H LYS A 39 5.203 -6.710 0.181 1.00 0.00 H new ATOM 0 HA LYS A 39 3.281 -6.535 2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.693 -8.671 1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.318 -9.243 1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.814 -8.772 3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.137 -8.600 3.456 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.935 -10.862 2.821 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.659 -11.056 2.571 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.193 -12.266 4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.950 -10.782 5.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.052 -11.338 6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.771 -9.886 5.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.037 -11.324 5.077 1.00 0.00 H new ATOM 646 N GLY A 40 6.321 -7.871 2.258 1.00 0.00 N ATOM 647 CA GLY A 40 7.587 -7.983 2.961 1.00 0.00 C ATOM 648 C GLY A 40 8.314 -6.647 2.956 1.00 0.00 C ATOM 649 O GLY A 40 8.450 -6.025 1.896 1.00 0.00 O ATOM 0 H GLY A 40 6.250 -8.500 1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.413 -8.306 3.987 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.207 -8.744 2.488 1.00 0.00 H new ATOM 653 N SER A 41 8.770 -6.221 4.127 1.00 0.00 N ATOM 654 CA SER A 41 9.386 -4.920 4.357 1.00 0.00 C ATOM 655 C SER A 41 10.308 -4.950 5.585 1.00 0.00 C ATOM 656 O SER A 41 10.527 -3.937 6.252 1.00 0.00 O ATOM 657 CB SER A 41 8.267 -3.885 4.456 1.00 0.00 C ATOM 658 OG SER A 41 7.211 -4.362 5.268 1.00 0.00 O ATOM 0 H SER A 41 8.720 -6.791 4.971 1.00 0.00 H new ATOM 0 HA SER A 41 10.037 -4.645 3.528 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.660 -2.957 4.871 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.890 -3.654 3.460 1.00 0.00 H new ATOM 0 HG SER A 41 6.391 -3.865 5.064 1.00 0.00 H new ATOM 664 N GLY A 42 10.849 -6.126 5.913 1.00 0.00 N ATOM 665 CA GLY A 42 12.281 -6.209 6.140 1.00 0.00 C ATOM 666 C GLY A 42 12.838 -6.173 4.735 1.00 0.00 C ATOM 667 O GLY A 42 12.406 -7.021 3.926 1.00 0.00 O ATOM 0 H GLY A 42 10.334 -7.000 6.023 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.645 -5.377 6.742 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.557 -7.125 6.662 1.00 0.00 H new TER 671 GLY A 42