USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 341 hydrogens (10 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: B 1 LYS NZ :NH3+ -162:sc= 1.45 (180deg=0.687) USER MOD Set 1.2: B 3 SER OG : rot -62:sc= 1 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.013 (180deg=-0.013) USER MOD Single : A 4 GLN : amide:sc= 1.12 K(o=1.1,f=-0.0027) USER MOD Single : A 5 THR OG1 : rot 60:sc= 0.316 USER MOD Single : A 9 THR OG1 : rot -163:sc= -1.46! USER MOD Single : A 13 SER OG : rot 92:sc= 0.747 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 71:sc= 0.0115 USER MOD Single : A 18 SER OG : rot 68:sc= 1.27 USER MOD Single : B 1 LYS N :NH3+ 177:sc= 1.26 (180deg=1.21) USER MOD Single : B 11 TYR OH : rot 30:sc= -0.0133 USER MOD Single : B 14 THR OG1 : rot 66:sc= 0.911 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 94:sc= 1.24 USER MOD Single : B 22 SER OG : rot 67:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -7.900 -3.646 11.926 1.00 0.00 N ATOM 2 CA LYS B 1 -7.088 -2.453 11.747 1.00 0.00 C ATOM 3 C LYS B 1 -7.634 -1.609 10.597 1.00 0.00 C ATOM 4 O LYS B 1 -7.287 -1.822 9.432 1.00 0.00 O ATOM 5 CB LYS B 1 -5.632 -2.847 11.482 1.00 0.00 C ATOM 6 CG LYS B 1 -4.697 -1.670 11.244 1.00 0.00 C ATOM 7 CD LYS B 1 -3.338 -2.138 10.741 1.00 0.00 C ATOM 8 CE LYS B 1 -3.247 -2.102 9.220 1.00 0.00 C ATOM 9 NZ LYS B 1 -4.381 -2.809 8.563 1.00 0.00 N ATOM 0 H1 LYS B 1 -7.489 -4.236 12.677 1.00 0.00 H new ATOM 0 H2 LYS B 1 -8.867 -3.371 12.192 1.00 0.00 H new ATOM 0 H3 LYS B 1 -7.926 -4.185 11.037 1.00 0.00 H new ATOM 0 HA LYS B 1 -7.128 -1.857 12.659 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -5.263 -3.422 12.331 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -5.598 -3.504 10.613 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -5.142 -0.990 10.518 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -4.571 -1.109 12.170 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -2.558 -1.507 11.166 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -3.152 -3.153 11.091 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -3.227 -1.065 8.885 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -2.308 -2.557 8.905 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -4.131 -3.024 7.577 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -4.579 -3.695 9.071 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -5.226 -2.203 8.582 1.00 0.00 H new ATOM 23 N GLU B 2 -8.498 -0.658 10.937 1.00 0.00 N ATOM 24 CA GLU B 2 -9.106 0.221 9.947 1.00 0.00 C ATOM 25 C GLU B 2 -8.039 0.967 9.158 1.00 0.00 C ATOM 26 O GLU B 2 -7.221 1.695 9.723 1.00 0.00 O ATOM 27 CB GLU B 2 -10.058 1.211 10.621 1.00 0.00 C ATOM 28 CG GLU B 2 -10.972 1.933 9.641 1.00 0.00 C ATOM 29 CD GLU B 2 -11.754 0.977 8.758 1.00 0.00 C ATOM 30 OE1 GLU B 2 -11.914 -0.202 9.138 1.00 0.00 O ATOM 31 OE2 GLU B 2 -12.184 1.392 7.665 1.00 0.00 O ATOM 0 H GLU B 2 -8.793 -0.477 11.896 1.00 0.00 H new ATOM 0 HA GLU B 2 -9.678 -0.395 9.253 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -10.668 0.678 11.350 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -9.474 1.948 11.172 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -11.669 2.562 10.196 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -10.375 2.595 9.014 1.00 0.00 H new ATOM 38 N SER B 3 -8.051 0.767 7.849 1.00 0.00 N ATOM 39 CA SER B 3 -7.089 1.394 6.962 1.00 0.00 C ATOM 40 C SER B 3 -7.563 1.279 5.516 1.00 0.00 C ATOM 41 O SER B 3 -8.715 0.929 5.265 1.00 0.00 O ATOM 42 CB SER B 3 -5.722 0.732 7.143 1.00 0.00 C ATOM 43 OG SER B 3 -5.861 -0.648 7.448 1.00 0.00 O ATOM 0 H SER B 3 -8.726 0.167 7.375 1.00 0.00 H new ATOM 0 HA SER B 3 -6.999 2.452 7.207 1.00 0.00 H new ATOM 0 HB2 SER B 3 -5.134 0.849 6.233 1.00 0.00 H new ATOM 0 HB3 SER B 3 -5.175 1.232 7.943 1.00 0.00 H new ATOM 0 HG SER B 3 -6.336 -0.749 8.299 1.00 0.00 H new ATOM 49 N VAL B 4 -6.686 1.568 4.566 1.00 0.00 N ATOM 50 CA VAL B 4 -7.049 1.482 3.159 1.00 0.00 C ATOM 51 C VAL B 4 -6.978 0.033 2.698 1.00 0.00 C ATOM 52 O VAL B 4 -6.135 -0.729 3.164 1.00 0.00 O ATOM 53 CB VAL B 4 -6.136 2.344 2.259 1.00 0.00 C ATOM 54 CG1 VAL B 4 -6.937 2.956 1.120 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.430 3.429 3.063 1.00 0.00 C ATOM 0 H VAL B 4 -5.725 1.862 4.741 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.065 1.866 3.066 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.371 1.693 1.836 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -6.279 3.560 0.496 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -7.379 2.162 0.519 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -7.728 3.585 1.528 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -4.795 4.018 2.401 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -6.172 4.079 3.527 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -4.817 2.967 3.837 1.00 0.00 H new ATOM 65 N ARG B 5 -7.861 -0.347 1.790 1.00 0.00 N ATOM 66 CA ARG B 5 -7.892 -1.717 1.293 1.00 0.00 C ATOM 67 C ARG B 5 -7.525 -1.765 -0.184 1.00 0.00 C ATOM 68 O ARG B 5 -8.317 -1.384 -1.045 1.00 0.00 O ATOM 69 CB ARG B 5 -9.272 -2.351 1.515 1.00 0.00 C ATOM 70 CG ARG B 5 -9.505 -2.840 2.940 1.00 0.00 C ATOM 71 CD ARG B 5 -10.015 -1.726 3.840 1.00 0.00 C ATOM 72 NE ARG B 5 -10.059 -2.123 5.247 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.712 -1.447 6.193 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.382 -0.345 5.881 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.686 -1.867 7.452 1.00 0.00 N ATOM 0 H ARG B 5 -8.564 0.269 1.382 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.154 -2.291 1.854 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.041 -1.622 1.261 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.390 -3.190 0.829 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.225 -3.659 2.931 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -8.575 -3.238 3.345 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.373 -0.852 3.732 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.013 -1.430 3.517 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.560 -2.969 5.522 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.398 -0.014 4.916 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.881 0.171 6.606 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.166 -2.709 7.698 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -11.186 -1.348 8.173 1.00 0.00 H new ATOM 89 N LEU B 6 -6.311 -2.218 -0.463 1.00 0.00 N ATOM 90 CA LEU B 6 -5.819 -2.327 -1.830 1.00 0.00 C ATOM 91 C LEU B 6 -5.479 -3.783 -2.130 1.00 0.00 C ATOM 92 O LEU B 6 -4.872 -4.462 -1.306 1.00 0.00 O ATOM 93 CB LEU B 6 -4.571 -1.458 -2.037 1.00 0.00 C ATOM 94 CG LEU B 6 -4.756 0.064 -1.926 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.069 0.510 -2.553 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.666 0.513 -0.475 1.00 0.00 C ATOM 0 H LEU B 6 -5.643 -2.519 0.246 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.598 -1.977 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.821 -1.762 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.164 -1.679 -3.024 1.00 0.00 H new ATOM 0 HG LEU B 6 -3.948 0.540 -2.481 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.169 1.591 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.080 0.236 -3.608 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -6.900 0.022 -2.043 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.800 1.593 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.445 0.021 0.107 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.689 0.247 -0.072 1.00 0.00 H new ATOM 108 N CYS B 7 -5.851 -4.263 -3.305 1.00 0.00 N ATOM 109 CA CYS B 7 -5.586 -5.652 -3.659 1.00 0.00 C ATOM 110 C CYS B 7 -4.634 -5.770 -4.850 1.00 0.00 C ATOM 111 O CYS B 7 -4.956 -5.339 -5.957 1.00 0.00 O ATOM 112 CB CYS B 7 -6.904 -6.369 -3.963 1.00 0.00 C ATOM 113 SG CYS B 7 -8.238 -5.985 -2.780 1.00 0.00 S ATOM 0 H CYS B 7 -6.332 -3.721 -4.023 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.098 -6.125 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.232 -6.098 -4.967 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.730 -7.445 -3.964 1.00 0.00 H new ATOM 118 N GLY B 8 -3.454 -6.342 -4.594 1.00 0.00 N ATOM 119 CA GLY B 8 -2.449 -6.551 -5.633 1.00 0.00 C ATOM 120 C GLY B 8 -2.110 -5.307 -6.417 1.00 0.00 C ATOM 121 O GLY B 8 -1.425 -4.425 -5.909 1.00 0.00 O ATOM 0 H GLY B 8 -3.173 -6.669 -3.670 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.540 -6.937 -5.172 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.807 -7.316 -6.322 1.00 0.00 H new ATOM 125 N LEU B 9 -2.599 -5.244 -7.652 1.00 0.00 N ATOM 126 CA LEU B 9 -2.345 -4.112 -8.539 1.00 0.00 C ATOM 127 C LEU B 9 -2.640 -2.791 -7.844 1.00 0.00 C ATOM 128 O LEU B 9 -1.819 -1.878 -7.866 1.00 0.00 O ATOM 129 CB LEU B 9 -3.191 -4.231 -9.809 1.00 0.00 C ATOM 130 CG LEU B 9 -2.908 -5.466 -10.668 1.00 0.00 C ATOM 131 CD1 LEU B 9 -3.899 -5.553 -11.818 1.00 0.00 C ATOM 132 CD2 LEU B 9 -1.481 -5.436 -11.197 1.00 0.00 C ATOM 0 H LEU B 9 -3.180 -5.973 -8.065 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.289 -4.130 -8.808 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.244 -4.239 -9.526 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.031 -3.341 -10.417 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.024 -6.352 -10.043 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -3.683 -6.437 -12.418 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -4.912 -5.623 -11.421 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -3.814 -4.662 -12.440 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.300 -6.322 -11.805 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.337 -4.543 -11.805 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -0.783 -5.421 -10.360 1.00 0.00 H new ATOM 144 N GLU B 10 -3.795 -2.714 -7.200 1.00 0.00 N ATOM 145 CA GLU B 10 -4.202 -1.504 -6.498 1.00 0.00 C ATOM 146 C GLU B 10 -3.228 -1.170 -5.378 1.00 0.00 C ATOM 147 O GLU B 10 -2.922 -0.003 -5.133 1.00 0.00 O ATOM 148 CB GLU B 10 -5.620 -1.667 -5.956 1.00 0.00 C ATOM 149 CG GLU B 10 -6.645 -1.898 -7.053 1.00 0.00 C ATOM 150 CD GLU B 10 -6.520 -0.883 -8.172 1.00 0.00 C ATOM 151 OE1 GLU B 10 -5.610 -1.028 -9.019 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.306 0.080 -8.192 1.00 0.00 O ATOM 0 H GLU B 10 -4.470 -3.477 -7.149 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.191 -0.673 -7.203 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.644 -2.505 -5.260 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -5.893 -0.776 -5.391 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.521 -2.902 -7.459 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -7.648 -1.847 -6.628 1.00 0.00 H new ATOM 159 N TYR B 11 -2.725 -2.200 -4.714 1.00 0.00 N ATOM 160 CA TYR B 11 -1.769 -2.012 -3.636 1.00 0.00 C ATOM 161 C TYR B 11 -0.463 -1.492 -4.209 1.00 0.00 C ATOM 162 O TYR B 11 0.082 -0.493 -3.744 1.00 0.00 O ATOM 163 CB TYR B 11 -1.534 -3.329 -2.890 1.00 0.00 C ATOM 164 CG TYR B 11 -0.524 -3.212 -1.774 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.811 -2.478 -0.635 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.718 -3.829 -1.861 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.107 -2.359 0.386 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.642 -3.717 -0.841 1.00 0.00 C ATOM 169 CZ TYR B 11 1.330 -2.978 0.280 1.00 0.00 C ATOM 170 OH TYR B 11 2.244 -2.853 1.298 1.00 0.00 O ATOM 0 H TYR B 11 -2.963 -3.173 -4.903 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.168 -1.287 -2.927 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.481 -3.679 -2.479 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.196 -4.085 -3.599 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.771 -1.991 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.965 -4.405 -2.740 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.134 -1.781 1.266 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.602 -4.205 -0.921 1.00 0.00 H new ATOM 0 HH TYR B 11 1.772 -2.744 2.150 1.00 0.00 H new ATOM 180 N ILE B 12 0.003 -2.171 -5.245 1.00 0.00 N ATOM 181 CA ILE B 12 1.235 -1.815 -5.926 1.00 0.00 C ATOM 182 C ILE B 12 1.181 -0.373 -6.428 1.00 0.00 C ATOM 183 O ILE B 12 2.111 0.403 -6.205 1.00 0.00 O ATOM 184 CB ILE B 12 1.486 -2.772 -7.111 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.672 -4.203 -6.610 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.696 -2.335 -7.921 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.382 -5.246 -7.666 1.00 0.00 C ATOM 0 H ILE B 12 -0.465 -2.988 -5.638 1.00 0.00 H new ATOM 0 HA ILE B 12 2.055 -1.904 -5.213 1.00 0.00 H new ATOM 0 HB ILE B 12 0.612 -2.738 -7.762 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.696 -4.327 -6.257 1.00 0.00 H new ATOM 0 HG13 ILE B 12 1.017 -4.370 -5.754 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.849 -3.027 -8.749 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.528 -1.332 -8.313 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.579 -2.332 -7.283 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.533 -6.241 -7.246 1.00 0.00 H new ATOM 0 HD12 ILE B 12 0.350 -5.147 -8.002 1.00 0.00 H new ATOM 0 HD13 ILE B 12 2.054 -5.104 -8.512 1.00 0.00 H new ATOM 199 N ARG B 13 0.074 -0.017 -7.078 1.00 0.00 N ATOM 200 CA ARG B 13 -0.108 1.329 -7.618 1.00 0.00 C ATOM 201 C ARG B 13 -0.067 2.380 -6.512 1.00 0.00 C ATOM 202 O ARG B 13 0.510 3.451 -6.688 1.00 0.00 O ATOM 203 CB ARG B 13 -1.433 1.435 -8.380 1.00 0.00 C ATOM 204 CG ARG B 13 -1.516 0.526 -9.598 1.00 0.00 C ATOM 205 CD ARG B 13 -2.655 0.924 -10.529 1.00 0.00 C ATOM 206 NE ARG B 13 -3.953 0.974 -9.851 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.634 2.101 -9.622 1.00 0.00 C ATOM 208 NH1 ARG B 13 -4.113 3.279 -9.954 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.833 2.052 -9.058 1.00 0.00 N ATOM 0 H ARG B 13 -0.713 -0.645 -7.244 1.00 0.00 H new ATOM 0 HA ARG B 13 0.716 1.517 -8.307 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.252 1.194 -7.702 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.577 2.468 -8.698 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -0.573 0.562 -10.143 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.657 -0.505 -9.273 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -2.439 1.900 -10.963 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.709 0.214 -11.354 1.00 0.00 H new ATOM 0 HE ARG B 13 -4.362 0.095 -9.534 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -3.190 3.325 -10.385 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -4.637 4.136 -9.777 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -6.238 1.153 -8.798 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.351 2.914 -8.884 1.00 0.00 H new ATOM 223 N THR B 14 -0.675 2.068 -5.376 1.00 0.00 N ATOM 224 CA THR B 14 -0.702 2.992 -4.251 1.00 0.00 C ATOM 225 C THR B 14 0.688 3.141 -3.629 1.00 0.00 C ATOM 226 O THR B 14 1.117 4.250 -3.302 1.00 0.00 O ATOM 227 CB THR B 14 -1.707 2.528 -3.177 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.988 2.299 -3.779 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.846 3.563 -2.070 1.00 0.00 C ATOM 0 H THR B 14 -1.155 1.184 -5.209 1.00 0.00 H new ATOM 0 HA THR B 14 -1.021 3.962 -4.633 1.00 0.00 H new ATOM 0 HB THR B 14 -1.332 1.603 -2.739 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.926 1.547 -4.404 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.561 3.208 -1.328 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.878 3.720 -1.595 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.199 4.503 -2.493 1.00 0.00 H new ATOM 237 N VAL B 15 1.396 2.024 -3.495 1.00 0.00 N ATOM 238 CA VAL B 15 2.732 2.031 -2.911 1.00 0.00 C ATOM 239 C VAL B 15 3.706 2.836 -3.768 1.00 0.00 C ATOM 240 O VAL B 15 4.325 3.785 -3.284 1.00 0.00 O ATOM 241 CB VAL B 15 3.275 0.597 -2.724 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.728 0.618 -2.272 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.425 -0.166 -1.722 1.00 0.00 C ATOM 0 H VAL B 15 1.067 1.103 -3.783 1.00 0.00 H new ATOM 0 HA VAL B 15 2.647 2.503 -1.932 1.00 0.00 H new ATOM 0 HB VAL B 15 3.224 0.090 -3.687 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.085 -0.404 -2.148 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.335 1.126 -3.021 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.806 1.147 -1.322 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.821 -1.174 -1.602 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.445 0.349 -0.761 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.398 -0.220 -2.083 1.00 0.00 H new ATOM 253 N ILE B 16 3.813 2.480 -5.046 1.00 0.00 N ATOM 254 CA ILE B 16 4.728 3.169 -5.953 1.00 0.00 C ATOM 255 C ILE B 16 4.396 4.656 -6.055 1.00 0.00 C ATOM 256 O ILE B 16 5.288 5.484 -6.237 1.00 0.00 O ATOM 257 CB ILE B 16 4.741 2.539 -7.367 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.351 2.603 -8.010 1.00 0.00 C ATOM 259 CG2 ILE B 16 5.238 1.101 -7.296 1.00 0.00 C ATOM 260 CD1 ILE B 16 3.294 2.018 -9.407 1.00 0.00 C ATOM 0 H ILE B 16 3.281 1.723 -5.475 1.00 0.00 H new ATOM 0 HA ILE B 16 5.724 3.055 -5.525 1.00 0.00 H new ATOM 0 HB ILE B 16 5.424 3.113 -7.994 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.643 2.071 -7.375 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.027 3.643 -8.048 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.243 0.668 -8.296 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.249 1.085 -6.889 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.578 0.519 -6.652 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.279 2.100 -9.795 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.976 2.564 -10.058 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.586 0.968 -9.374 1.00 0.00 H new ATOM 272 N TYR B 17 3.116 4.990 -5.917 1.00 0.00 N ATOM 273 CA TYR B 17 2.679 6.377 -5.981 1.00 0.00 C ATOM 274 C TYR B 17 3.279 7.170 -4.824 1.00 0.00 C ATOM 275 O TYR B 17 3.858 8.239 -5.025 1.00 0.00 O ATOM 276 CB TYR B 17 1.150 6.461 -5.940 1.00 0.00 C ATOM 277 CG TYR B 17 0.607 7.857 -6.153 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.551 8.414 -7.424 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.148 8.617 -5.083 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.054 9.689 -7.623 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.350 9.891 -5.274 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.395 10.422 -6.546 1.00 0.00 C ATOM 283 OH TYR B 17 -0.891 11.691 -6.741 1.00 0.00 O ATOM 0 H TYR B 17 2.365 4.318 -5.760 1.00 0.00 H new ATOM 0 HA TYR B 17 3.025 6.806 -6.922 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.739 5.801 -6.704 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.801 6.089 -4.977 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.901 7.842 -8.271 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.181 8.204 -4.086 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.018 10.108 -8.618 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.702 10.468 -4.432 1.00 0.00 H new ATOM 0 HH TYR B 17 -1.166 12.071 -5.880 1.00 0.00 H new ATOM 293 N ILE B 18 3.154 6.629 -3.618 1.00 0.00 N ATOM 294 CA ILE B 18 3.684 7.281 -2.429 1.00 0.00 C ATOM 295 C ILE B 18 5.207 7.335 -2.482 1.00 0.00 C ATOM 296 O ILE B 18 5.808 8.380 -2.223 1.00 0.00 O ATOM 297 CB ILE B 18 3.238 6.561 -1.137 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.713 6.601 -1.012 1.00 0.00 C ATOM 299 CG2 ILE B 18 3.890 7.195 0.087 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.184 5.861 0.196 1.00 0.00 C ATOM 0 H ILE B 18 2.689 5.739 -3.439 1.00 0.00 H new ATOM 0 HA ILE B 18 3.285 8.295 -2.412 1.00 0.00 H new ATOM 0 HB ILE B 18 3.559 5.521 -1.192 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.388 7.640 -0.962 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.272 6.172 -1.912 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.562 6.673 0.986 1.00 0.00 H new ATOM 0 HG22 ILE B 18 4.974 7.122 0.000 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.601 8.244 0.151 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.097 5.932 0.219 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.478 4.813 0.138 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.596 6.304 1.103 1.00 0.00 H new ATOM 312 N CYS B 19 5.821 6.213 -2.840 1.00 0.00 N ATOM 313 CA CYS B 19 7.275 6.130 -2.931 1.00 0.00 C ATOM 314 C CYS B 19 7.816 7.170 -3.910 1.00 0.00 C ATOM 315 O CYS B 19 8.828 7.820 -3.643 1.00 0.00 O ATOM 316 CB CYS B 19 7.710 4.726 -3.363 1.00 0.00 C ATOM 317 SG CYS B 19 7.202 3.384 -2.233 1.00 0.00 S ATOM 0 H CYS B 19 5.334 5.347 -3.072 1.00 0.00 H new ATOM 0 HA CYS B 19 7.686 6.335 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.301 4.523 -4.353 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.796 4.711 -3.458 1.00 0.00 H new ATOM 322 N ALA B 20 7.130 7.339 -5.036 1.00 0.00 N ATOM 323 CA ALA B 20 7.547 8.308 -6.038 1.00 0.00 C ATOM 324 C ALA B 20 7.348 9.730 -5.532 1.00 0.00 C ATOM 325 O ALA B 20 8.252 10.555 -5.624 1.00 0.00 O ATOM 326 CB ALA B 20 6.790 8.101 -7.341 1.00 0.00 C ATOM 0 H ALA B 20 6.286 6.819 -5.275 1.00 0.00 H new ATOM 0 HA ALA B 20 8.609 8.155 -6.229 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.119 8.837 -8.074 1.00 0.00 H new ATOM 0 HB2 ALA B 20 6.986 7.098 -7.721 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.721 8.219 -7.163 1.00 0.00 H new ATOM 332 N SER B 21 6.173 10.002 -4.976 1.00 0.00 N ATOM 333 CA SER B 21 5.855 11.331 -4.458 1.00 0.00 C ATOM 334 C SER B 21 6.868 11.775 -3.402 1.00 0.00 C ATOM 335 O SER B 21 7.216 12.950 -3.319 1.00 0.00 O ATOM 336 CB SER B 21 4.443 11.343 -3.869 1.00 0.00 C ATOM 337 OG SER B 21 3.492 10.879 -4.815 1.00 0.00 O ATOM 0 H SER B 21 5.422 9.320 -4.871 1.00 0.00 H new ATOM 0 HA SER B 21 5.904 12.035 -5.289 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.411 10.715 -2.979 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.185 12.354 -3.555 1.00 0.00 H new ATOM 0 HG SER B 21 3.350 9.917 -4.691 1.00 0.00 H new ATOM 343 N SER B 22 7.358 10.822 -2.619 1.00 0.00 N ATOM 344 CA SER B 22 8.330 11.115 -1.574 1.00 0.00 C ATOM 345 C SER B 22 9.718 11.382 -2.161 1.00 0.00 C ATOM 346 O SER B 22 10.601 11.899 -1.479 1.00 0.00 O ATOM 347 CB SER B 22 8.390 9.953 -0.580 1.00 0.00 C ATOM 348 OG SER B 22 7.088 9.592 -0.143 1.00 0.00 O ATOM 0 H SER B 22 7.098 9.838 -2.688 1.00 0.00 H new ATOM 0 HA SER B 22 8.009 12.018 -1.055 1.00 0.00 H new ATOM 0 HB2 SER B 22 8.872 9.094 -1.047 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.001 10.234 0.278 1.00 0.00 H new ATOM 0 HG SER B 22 6.584 9.213 -0.893 1.00 0.00 H new ATOM 354 N ARG B 23 9.906 11.035 -3.430 1.00 0.00 N ATOM 355 CA ARG B 23 11.188 11.243 -4.087 1.00 0.00 C ATOM 356 C ARG B 23 11.152 12.499 -4.955 1.00 0.00 C ATOM 357 O ARG B 23 12.196 13.000 -5.386 1.00 0.00 O ATOM 358 CB ARG B 23 11.576 10.008 -4.921 1.00 0.00 C ATOM 359 CG ARG B 23 11.230 10.101 -6.402 1.00 0.00 C ATOM 360 CD ARG B 23 12.476 10.030 -7.274 1.00 0.00 C ATOM 361 NE ARG B 23 13.333 11.205 -7.102 1.00 0.00 N ATOM 362 CZ ARG B 23 14.522 11.358 -7.681 1.00 0.00 C ATOM 363 NH1 ARG B 23 15.007 10.410 -8.478 1.00 0.00 N ATOM 364 NH2 ARG B 23 15.226 12.465 -7.464 1.00 0.00 N ATOM 0 H ARG B 23 9.190 10.611 -4.020 1.00 0.00 H new ATOM 0 HA ARG B 23 11.949 11.386 -3.319 1.00 0.00 H new ATOM 0 HB2 ARG B 23 12.649 9.844 -4.823 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.080 9.133 -4.501 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.551 9.291 -6.669 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.703 11.035 -6.595 1.00 0.00 H new ATOM 0 HD2 ARG B 23 13.040 9.130 -7.028 1.00 0.00 H new ATOM 0 HD3 ARG B 23 12.182 9.945 -8.320 1.00 0.00 H new ATOM 0 HE ARG B 23 12.997 11.956 -6.499 1.00 0.00 H new ATOM 0 HH11 ARG B 23 14.467 9.561 -8.648 1.00 0.00 H new ATOM 0 HH12 ARG B 23 15.918 10.532 -8.919 1.00 0.00 H new ATOM 0 HH21 ARG B 23 14.855 13.194 -6.855 1.00 0.00 H new ATOM 0 HH22 ARG B 23 16.137 12.585 -7.906 1.00 0.00 H new ATOM 378 N TRP B 24 9.952 13.005 -5.213 1.00 0.00 N ATOM 379 CA TRP B 24 9.790 14.203 -6.026 1.00 0.00 C ATOM 380 C TRP B 24 9.709 15.441 -5.136 1.00 0.00 C ATOM 381 O TRP B 24 8.711 16.159 -5.140 1.00 0.00 O ATOM 382 CB TRP B 24 8.534 14.107 -6.903 1.00 0.00 C ATOM 383 CG TRP B 24 8.551 12.973 -7.889 1.00 0.00 C ATOM 384 CD1 TRP B 24 7.550 12.072 -8.106 1.00 0.00 C ATOM 385 CD2 TRP B 24 9.607 12.621 -8.796 1.00 0.00 C ATOM 386 NE1 TRP B 24 7.917 11.179 -9.083 1.00 0.00 N ATOM 387 CE2 TRP B 24 9.173 11.495 -9.523 1.00 0.00 C ATOM 388 CE3 TRP B 24 10.875 13.144 -9.064 1.00 0.00 C ATOM 389 CZ2 TRP B 24 9.962 10.888 -10.497 1.00 0.00 C ATOM 390 CZ3 TRP B 24 11.656 12.540 -10.030 1.00 0.00 C ATOM 391 CH2 TRP B 24 11.197 11.422 -10.737 1.00 0.00 C ATOM 0 H TRP B 24 9.078 12.605 -4.871 1.00 0.00 H new ATOM 0 HA TRP B 24 10.660 14.288 -6.678 1.00 0.00 H new ATOM 0 HB2 TRP B 24 7.662 13.998 -6.258 1.00 0.00 H new ATOM 0 HB3 TRP B 24 8.413 15.044 -7.447 1.00 0.00 H new ATOM 0 HD1 TRP B 24 6.604 12.062 -7.584 1.00 0.00 H new ATOM 0 HE1 TRP B 24 7.346 10.406 -9.425 1.00 0.00 H new ATOM 0 HE3 TRP B 24 11.238 14.006 -8.525 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 9.610 10.025 -11.044 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 12.637 12.937 -10.244 1.00 0.00 H new ATOM 0 HH2 TRP B 24 11.831 10.973 -11.487 1.00 0.00 H new HETATM 402 N NH2 B 25 10.762 15.688 -4.373 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.977 -12.498 5.556 1.00 0.00 N HETATM 407 CA PCA A 1 -1.803 -13.362 5.560 1.00 0.00 C HETATM 408 CB PCA A 1 -2.192 -14.492 4.613 1.00 0.00 C HETATM 409 CG PCA A 1 -3.598 -14.182 4.126 1.00 0.00 C HETATM 410 CD PCA A 1 -3.988 -12.868 4.777 1.00 0.00 C HETATM 411 OE PCA A 1 -5.047 -12.269 4.595 1.00 0.00 O HETATM 412 C PCA A 1 -0.566 -12.611 5.080 1.00 0.00 C HETATM 413 O PCA A 1 0.304 -12.253 5.871 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.804 -13.035 5.887 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.539 -13.726 6.553 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.496 -14.554 3.776 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -2.162 -15.454 5.124 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.625 -14.102 3.039 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.291 -14.976 4.405 1.00 0.00 H new ATOM 420 N ASP A 2 -0.508 -12.374 3.782 1.00 0.00 N ATOM 421 CA ASP A 2 0.603 -11.647 3.182 1.00 0.00 C ATOM 422 C ASP A 2 0.324 -10.147 3.261 1.00 0.00 C ATOM 423 O ASP A 2 -0.821 -9.750 3.448 1.00 0.00 O ATOM 424 CB ASP A 2 0.821 -12.110 1.732 1.00 0.00 C ATOM 425 CG ASP A 2 1.387 -11.027 0.834 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.584 -10.711 0.957 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.621 -10.478 0.017 1.00 0.00 O ATOM 0 H ASP A 2 -1.221 -12.675 3.117 1.00 0.00 H new ATOM 0 HA ASP A 2 1.522 -11.855 3.730 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.497 -12.965 1.729 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.128 -12.453 1.321 1.00 0.00 H new ATOM 432 N LEU A 3 1.359 -9.325 3.126 1.00 0.00 N ATOM 433 CA LEU A 3 1.207 -7.874 3.209 1.00 0.00 C ATOM 434 C LEU A 3 0.164 -7.354 2.218 1.00 0.00 C ATOM 435 O LEU A 3 -0.821 -6.738 2.619 1.00 0.00 O ATOM 436 CB LEU A 3 2.556 -7.183 2.974 1.00 0.00 C ATOM 437 CG LEU A 3 2.535 -5.650 3.043 1.00 0.00 C ATOM 438 CD1 LEU A 3 1.953 -5.168 4.365 1.00 0.00 C ATOM 439 CD2 LEU A 3 3.936 -5.091 2.852 1.00 0.00 C ATOM 0 H LEU A 3 2.315 -9.638 2.958 1.00 0.00 H new ATOM 0 HA LEU A 3 0.854 -7.637 4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.267 -7.553 3.713 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.931 -7.480 1.994 1.00 0.00 H new ATOM 0 HG LEU A 3 1.897 -5.287 2.238 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.951 -4.078 4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.932 -5.535 4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.559 -5.545 5.189 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.904 -4.003 2.904 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.590 -5.472 3.636 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.320 -5.397 1.879 1.00 0.00 H new ATOM 451 N GLN A 4 0.357 -7.630 0.933 1.00 0.00 N ATOM 452 CA GLN A 4 -0.575 -7.158 -0.088 1.00 0.00 C ATOM 453 C GLN A 4 -1.881 -7.949 -0.036 1.00 0.00 C ATOM 454 O GLN A 4 -2.946 -7.438 -0.387 1.00 0.00 O ATOM 455 CB GLN A 4 0.064 -7.245 -1.483 1.00 0.00 C ATOM 456 CG GLN A 4 -0.283 -8.507 -2.259 1.00 0.00 C ATOM 457 CD GLN A 4 0.878 -9.019 -3.082 1.00 0.00 C ATOM 458 OE1 GLN A 4 1.052 -8.638 -4.238 1.00 0.00 O ATOM 459 NE2 GLN A 4 1.679 -9.888 -2.489 1.00 0.00 N ATOM 0 H GLN A 4 1.142 -8.173 0.574 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.807 -6.113 0.116 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.247 -6.378 -2.066 1.00 0.00 H new ATOM 0 HB3 GLN A 4 1.147 -7.185 -1.377 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.600 -9.283 -1.562 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.129 -8.304 -2.916 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.497 -10.176 -1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.479 -10.270 -2.993 1.00 0.00 H new ATOM 468 N THR A 5 -1.788 -9.193 0.410 1.00 0.00 N ATOM 469 CA THR A 5 -2.948 -10.060 0.520 1.00 0.00 C ATOM 470 C THR A 5 -3.892 -9.581 1.625 1.00 0.00 C ATOM 471 O THR A 5 -5.097 -9.442 1.407 1.00 0.00 O ATOM 472 CB THR A 5 -2.515 -11.515 0.786 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.634 -11.950 -0.259 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.718 -12.445 0.854 1.00 0.00 C ATOM 0 H THR A 5 -0.912 -9.626 0.704 1.00 0.00 H new ATOM 0 HA THR A 5 -3.484 -10.021 -0.428 1.00 0.00 H new ATOM 0 HB THR A 5 -2.002 -11.548 1.747 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.842 -11.373 -0.281 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.380 -13.464 1.043 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.379 -12.127 1.660 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.258 -12.411 -0.092 1.00 0.00 H new ATOM 482 N LEU A 6 -3.335 -9.292 2.797 1.00 0.00 N ATOM 483 CA LEU A 6 -4.127 -8.826 3.928 1.00 0.00 C ATOM 484 C LEU A 6 -4.662 -7.425 3.662 1.00 0.00 C ATOM 485 O LEU A 6 -5.598 -6.975 4.312 1.00 0.00 O ATOM 486 CB LEU A 6 -3.301 -8.838 5.216 1.00 0.00 C ATOM 487 CG LEU A 6 -4.072 -8.492 6.488 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.782 -9.719 7.039 1.00 0.00 C ATOM 489 CD2 LEU A 6 -3.139 -7.896 7.532 1.00 0.00 C ATOM 0 H LEU A 6 -2.336 -9.373 2.988 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.969 -9.507 4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.860 -9.827 5.336 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.477 -8.133 5.107 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.828 -7.747 6.238 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.325 -9.449 7.945 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.483 -10.098 6.295 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.048 -10.490 7.272 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.706 -7.656 8.432 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.359 -8.617 7.776 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.683 -6.988 7.137 1.00 0.00 H new ATOM 501 N CYS A 7 -4.065 -6.739 2.698 1.00 0.00 N ATOM 502 CA CYS A 7 -4.510 -5.401 2.338 1.00 0.00 C ATOM 503 C CYS A 7 -5.882 -5.461 1.676 1.00 0.00 C ATOM 504 O CYS A 7 -6.595 -4.463 1.610 1.00 0.00 O ATOM 505 CB CYS A 7 -3.506 -4.729 1.404 1.00 0.00 C ATOM 506 SG CYS A 7 -2.061 -4.024 2.253 1.00 0.00 S ATOM 0 H CYS A 7 -3.275 -7.085 2.153 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.582 -4.809 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.163 -5.459 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.012 -3.937 0.853 1.00 0.00 H new ATOM 511 N CYS A 8 -6.246 -6.644 1.199 1.00 0.00 N ATOM 512 CA CYS A 8 -7.532 -6.847 0.549 1.00 0.00 C ATOM 513 C CYS A 8 -8.573 -7.290 1.576 1.00 0.00 C ATOM 514 O CYS A 8 -9.774 -7.250 1.320 1.00 0.00 O ATOM 515 CB CYS A 8 -7.395 -7.894 -0.562 1.00 0.00 C ATOM 516 SG CYS A 8 -8.642 -7.765 -1.888 1.00 0.00 S ATOM 0 H CYS A 8 -5.665 -7.481 1.251 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.861 -5.907 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.403 -7.806 -1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.459 -8.887 -0.117 1.00 0.00 H new ATOM 521 N THR A 9 -8.101 -7.705 2.747 1.00 0.00 N ATOM 522 CA THR A 9 -8.982 -8.154 3.812 1.00 0.00 C ATOM 523 C THR A 9 -9.049 -7.115 4.931 1.00 0.00 C ATOM 524 O THR A 9 -10.051 -6.417 5.087 1.00 0.00 O ATOM 525 CB THR A 9 -8.509 -9.506 4.385 1.00 0.00 C ATOM 526 OG1 THR A 9 -7.079 -9.518 4.499 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.949 -10.657 3.496 1.00 0.00 C ATOM 0 H THR A 9 -7.109 -7.739 2.980 1.00 0.00 H new ATOM 0 HA THR A 9 -9.978 -8.283 3.387 1.00 0.00 H new ATOM 0 HB THR A 9 -8.959 -9.630 5.370 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.767 -10.441 4.600 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.603 -11.599 3.922 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.037 -10.668 3.427 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.523 -10.531 2.500 1.00 0.00 H new ATOM 535 N ASP A 10 -7.967 -7.012 5.693 1.00 0.00 N ATOM 536 CA ASP A 10 -7.883 -6.058 6.795 1.00 0.00 C ATOM 537 C ASP A 10 -7.568 -4.670 6.258 1.00 0.00 C ATOM 538 O ASP A 10 -8.250 -3.693 6.567 1.00 0.00 O ATOM 539 CB ASP A 10 -6.793 -6.483 7.785 1.00 0.00 C ATOM 540 CG ASP A 10 -6.631 -5.510 8.940 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.635 -5.199 9.612 1.00 0.00 O ATOM 542 OD2 ASP A 10 -5.490 -5.052 9.173 1.00 0.00 O ATOM 0 H ASP A 10 -7.130 -7.581 5.568 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.843 -6.038 7.310 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.033 -7.470 8.179 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.844 -6.573 7.256 1.00 0.00 H new ATOM 547 N GLY A 11 -6.542 -4.602 5.424 1.00 0.00 N ATOM 548 CA GLY A 11 -6.130 -3.343 4.846 1.00 0.00 C ATOM 549 C GLY A 11 -4.742 -2.950 5.300 1.00 0.00 C ATOM 550 O GLY A 11 -4.092 -3.694 6.035 1.00 0.00 O ATOM 0 H GLY A 11 -5.983 -5.405 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.150 -3.417 3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.839 -2.564 5.126 1.00 0.00 H new ATOM 554 N CYS A 12 -4.283 -1.790 4.869 1.00 0.00 N ATOM 555 CA CYS A 12 -2.966 -1.304 5.248 1.00 0.00 C ATOM 556 C CYS A 12 -2.972 0.212 5.382 1.00 0.00 C ATOM 557 O CYS A 12 -3.660 0.916 4.635 1.00 0.00 O ATOM 558 CB CYS A 12 -1.916 -1.743 4.228 1.00 0.00 C ATOM 559 SG CYS A 12 -2.589 -2.092 2.572 1.00 0.00 S ATOM 0 H CYS A 12 -4.803 -1.164 4.254 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.710 -1.735 6.216 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.159 -0.964 4.144 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.414 -2.636 4.600 1.00 0.00 H new ATOM 564 N SER A 13 -2.230 0.705 6.355 1.00 0.00 N ATOM 565 CA SER A 13 -2.133 2.131 6.603 1.00 0.00 C ATOM 566 C SER A 13 -1.030 2.740 5.743 1.00 0.00 C ATOM 567 O SER A 13 -0.229 2.018 5.147 1.00 0.00 O ATOM 568 CB SER A 13 -1.853 2.376 8.087 1.00 0.00 C ATOM 569 OG SER A 13 -1.882 1.157 8.814 1.00 0.00 O ATOM 0 H SER A 13 -1.679 0.131 6.994 1.00 0.00 H new ATOM 0 HA SER A 13 -3.077 2.608 6.338 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.879 2.851 8.204 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.594 3.064 8.493 1.00 0.00 H new ATOM 0 HG SER A 13 -0.979 0.777 8.852 1.00 0.00 H new ATOM 575 N MET A 14 -0.989 4.068 5.682 1.00 0.00 N ATOM 576 CA MET A 14 0.020 4.771 4.891 1.00 0.00 C ATOM 577 C MET A 14 1.417 4.372 5.330 1.00 0.00 C ATOM 578 O MET A 14 2.324 4.221 4.514 1.00 0.00 O ATOM 579 CB MET A 14 -0.150 6.281 5.034 1.00 0.00 C ATOM 580 CG MET A 14 0.567 7.079 3.956 1.00 0.00 C ATOM 581 SD MET A 14 0.329 8.856 4.135 1.00 0.00 S ATOM 582 CE MET A 14 1.374 9.470 2.815 1.00 0.00 C ATOM 0 H MET A 14 -1.642 4.680 6.170 1.00 0.00 H new ATOM 0 HA MET A 14 -0.115 4.493 3.846 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.213 6.523 5.007 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.222 6.589 6.011 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.633 6.854 3.991 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.207 6.765 2.976 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.333 10.559 2.796 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.401 9.148 2.985 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.024 9.077 1.861 1.00 0.00 H new ATOM 592 N THR A 15 1.562 4.195 6.627 1.00 0.00 N ATOM 593 CA THR A 15 2.825 3.804 7.233 1.00 0.00 C ATOM 594 C THR A 15 3.312 2.466 6.684 1.00 0.00 C ATOM 595 O THR A 15 4.478 2.319 6.317 1.00 0.00 O ATOM 596 CB THR A 15 2.661 3.690 8.756 1.00 0.00 C ATOM 597 OG1 THR A 15 1.300 3.347 9.061 1.00 0.00 O ATOM 598 CG2 THR A 15 3.029 4.998 9.442 1.00 0.00 C ATOM 0 H THR A 15 0.804 4.318 7.298 1.00 0.00 H new ATOM 0 HA THR A 15 3.562 4.570 6.991 1.00 0.00 H new ATOM 0 HB THR A 15 3.331 2.913 9.123 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.127 2.422 8.788 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.904 4.891 10.520 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.067 5.246 9.219 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.380 5.795 9.079 1.00 0.00 H new ATOM 606 N ASP A 16 2.395 1.509 6.620 1.00 0.00 N ATOM 607 CA ASP A 16 2.686 0.166 6.130 1.00 0.00 C ATOM 608 C ASP A 16 3.220 0.230 4.706 1.00 0.00 C ATOM 609 O ASP A 16 4.163 -0.475 4.350 1.00 0.00 O ATOM 610 CB ASP A 16 1.431 -0.734 6.154 1.00 0.00 C ATOM 611 CG ASP A 16 0.473 -0.491 7.324 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.715 0.412 8.157 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.559 -1.189 7.393 1.00 0.00 O ATOM 0 H ASP A 16 1.425 1.642 6.907 1.00 0.00 H new ATOM 0 HA ASP A 16 3.436 -0.265 6.793 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.884 -0.591 5.222 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.752 -1.776 6.179 1.00 0.00 H new ATOM 618 N LEU A 17 2.616 1.090 3.896 1.00 0.00 N ATOM 619 CA LEU A 17 3.032 1.252 2.505 1.00 0.00 C ATOM 620 C LEU A 17 4.361 1.994 2.432 1.00 0.00 C ATOM 621 O LEU A 17 5.218 1.672 1.612 1.00 0.00 O ATOM 622 CB LEU A 17 1.978 2.023 1.703 1.00 0.00 C ATOM 623 CG LEU A 17 0.546 1.940 2.232 1.00 0.00 C ATOM 624 CD1 LEU A 17 -0.324 2.977 1.552 1.00 0.00 C ATOM 625 CD2 LEU A 17 -0.031 0.552 2.024 1.00 0.00 C ATOM 0 H LEU A 17 1.837 1.686 4.176 1.00 0.00 H new ATOM 0 HA LEU A 17 3.146 0.257 2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.272 3.072 1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.988 1.654 0.677 1.00 0.00 H new ATOM 0 HG LEU A 17 0.567 2.142 3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.341 2.908 1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.073 3.972 1.752 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.330 2.798 0.477 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.050 0.520 2.409 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.038 0.316 0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.580 -0.179 2.554 1.00 0.00 H new ATOM 637 N SER A 18 4.528 2.983 3.307 1.00 0.00 N ATOM 638 CA SER A 18 5.753 3.777 3.352 1.00 0.00 C ATOM 639 C SER A 18 6.943 2.901 3.725 1.00 0.00 C ATOM 640 O SER A 18 8.092 3.253 3.462 1.00 0.00 O ATOM 641 CB SER A 18 5.607 4.926 4.352 1.00 0.00 C ATOM 642 OG SER A 18 4.482 5.732 4.042 1.00 0.00 O ATOM 0 H SER A 18 3.827 3.254 3.997 1.00 0.00 H new ATOM 0 HA SER A 18 5.928 4.197 2.361 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.504 4.524 5.360 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.510 5.537 4.343 1.00 0.00 H new ATOM 0 HG SER A 18 3.660 5.221 4.198 1.00 0.00 H new ATOM 648 N ALA A 19 6.661 1.753 4.335 1.00 0.00 N ATOM 649 CA ALA A 19 7.704 0.816 4.715 1.00 0.00 C ATOM 650 C ALA A 19 8.358 0.236 3.466 1.00 0.00 C ATOM 651 O ALA A 19 9.513 -0.185 3.493 1.00 0.00 O ATOM 652 CB ALA A 19 7.138 -0.293 5.589 1.00 0.00 C ATOM 0 H ALA A 19 5.716 1.453 4.575 1.00 0.00 H new ATOM 0 HA ALA A 19 8.460 1.347 5.294 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.936 -0.984 5.862 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.707 0.139 6.492 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.365 -0.830 5.040 1.00 0.00 H new ATOM 658 N LEU A 20 7.611 0.234 2.364 1.00 0.00 N ATOM 659 CA LEU A 20 8.123 -0.274 1.098 1.00 0.00 C ATOM 660 C LEU A 20 8.761 0.862 0.311 1.00 0.00 C ATOM 661 O LEU A 20 9.360 0.654 -0.743 1.00 0.00 O ATOM 662 CB LEU A 20 7.002 -0.912 0.271 1.00 0.00 C ATOM 663 CG LEU A 20 6.154 -1.959 0.997 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.204 -2.632 0.022 1.00 0.00 C ATOM 665 CD2 LEU A 20 7.034 -2.994 1.681 1.00 0.00 C ATOM 0 H LEU A 20 6.652 0.578 2.324 1.00 0.00 H new ATOM 0 HA LEU A 20 8.871 -1.038 1.310 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.342 -0.120 -0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.445 -1.377 -0.610 1.00 0.00 H new ATOM 0 HG LEU A 20 5.570 -1.453 1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.606 -3.375 0.550 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.546 -1.884 -0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.777 -3.121 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.407 -3.726 2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.649 -3.498 0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.678 -2.500 2.409 1.00 0.00 H new ATOM 677 N CYS A 21 8.632 2.067 0.848 1.00 0.00 N ATOM 678 CA CYS A 21 9.180 3.259 0.221 1.00 0.00 C ATOM 679 C CYS A 21 10.555 3.584 0.797 1.00 0.00 C ATOM 680 O CYS A 21 11.148 4.614 0.477 1.00 0.00 O ATOM 681 CB CYS A 21 8.228 4.441 0.430 1.00 0.00 C ATOM 682 SG CYS A 21 6.670 4.321 -0.509 1.00 0.00 S ATOM 0 H CYS A 21 8.146 2.244 1.727 1.00 0.00 H new ATOM 0 HA CYS A 21 9.290 3.073 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.994 4.521 1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.740 5.360 0.146 1.00 0.00 H new HETATM 687 N NH2 A 22 11.063 2.703 1.648 1.00 0.00 N TER 690 NH2 A 22