USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -120:sc= 0.0899 (180deg=-0.165) USER MOD Single : A 1 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.681 K(o=-0.68,f=-2.1) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.00051) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.584 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.083 9.777 -2.862 1.00 0.00 N ATOM 2 CA LYS A 1 4.877 10.075 -2.029 1.00 0.00 C ATOM 3 C LYS A 1 4.229 8.775 -1.537 1.00 0.00 C ATOM 4 O LYS A 1 4.603 7.691 -1.947 1.00 0.00 O ATOM 5 CB LYS A 1 3.923 10.831 -2.959 1.00 0.00 C ATOM 6 CG LYS A 1 4.365 12.290 -3.072 1.00 0.00 C ATOM 7 CD LYS A 1 3.626 13.135 -2.029 1.00 0.00 C ATOM 8 CE LYS A 1 3.264 14.494 -2.633 1.00 0.00 C ATOM 9 NZ LYS A 1 1.986 14.267 -3.371 1.00 0.00 N ATOM 0 H1 LYS A 1 6.922 10.209 -2.425 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.216 8.747 -2.924 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.950 10.167 -3.817 1.00 0.00 H new ATOM 0 HA LYS A 1 5.128 10.657 -1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.915 10.366 -3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.905 10.778 -2.573 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.442 12.367 -2.920 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.157 12.667 -4.073 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.723 12.619 -1.701 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.252 13.273 -1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.142 15.250 -1.857 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.048 14.849 -3.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.677 15.157 -3.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.134 13.549 -4.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.256 13.937 -2.708 1.00 0.00 H new ATOM 25 N CYS A 2 3.259 8.878 -0.664 1.00 0.00 N ATOM 26 CA CYS A 2 2.582 7.651 -0.145 1.00 0.00 C ATOM 27 C CYS A 2 1.436 7.239 -1.078 1.00 0.00 C ATOM 28 O CYS A 2 0.957 8.025 -1.874 1.00 0.00 O ATOM 29 CB CYS A 2 2.049 8.038 1.239 1.00 0.00 C ATOM 30 SG CYS A 2 0.504 8.972 1.070 1.00 0.00 S ATOM 0 H CYS A 2 2.907 9.758 -0.288 1.00 0.00 H new ATOM 0 HA CYS A 2 3.261 6.800 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.878 7.142 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.790 8.637 1.768 1.00 0.00 H new ATOM 35 N LEU A 3 0.997 6.008 -0.983 1.00 0.00 N ATOM 36 CA LEU A 3 -0.118 5.538 -1.864 1.00 0.00 C ATOM 37 C LEU A 3 -1.473 5.848 -1.211 1.00 0.00 C ATOM 38 O LEU A 3 -1.586 5.862 -0.001 1.00 0.00 O ATOM 39 CB LEU A 3 0.079 4.026 -1.997 1.00 0.00 C ATOM 40 CG LEU A 3 1.395 3.738 -2.726 1.00 0.00 C ATOM 41 CD1 LEU A 3 2.467 3.342 -1.709 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.188 2.593 -3.721 1.00 0.00 C ATOM 0 H LEU A 3 1.361 5.309 -0.335 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.109 6.033 -2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.090 3.563 -1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.755 3.588 -2.545 1.00 0.00 H new ATOM 0 HG LEU A 3 1.715 4.632 -3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.403 3.137 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.616 4.157 -1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.147 2.449 -1.172 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.124 2.388 -4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.867 1.700 -3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.425 2.875 -4.447 1.00 0.00 H new ATOM 54 N PRO A 4 -2.461 6.082 -2.043 1.00 0.00 N ATOM 55 CA PRO A 4 -3.826 6.390 -1.539 1.00 0.00 C ATOM 56 C PRO A 4 -4.481 5.128 -0.957 1.00 0.00 C ATOM 57 O PRO A 4 -4.020 4.026 -1.202 1.00 0.00 O ATOM 58 CB PRO A 4 -4.569 6.866 -2.785 1.00 0.00 C ATOM 59 CG PRO A 4 -3.843 6.240 -3.932 1.00 0.00 C ATOM 60 CD PRO A 4 -2.405 6.081 -3.511 1.00 0.00 C ATOM 0 HA PRO A 4 -3.831 7.129 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.614 6.557 -2.763 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.560 7.953 -2.859 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.280 5.274 -4.183 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.917 6.865 -4.822 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.978 5.154 -3.893 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.787 6.896 -3.887 1.00 0.00 H new ATOM 68 N PRO A 5 -5.538 5.330 -0.209 1.00 0.00 N ATOM 69 CA PRO A 5 -6.260 4.186 0.405 1.00 0.00 C ATOM 70 C PRO A 5 -7.019 3.403 -0.675 1.00 0.00 C ATOM 71 O PRO A 5 -7.822 3.954 -1.406 1.00 0.00 O ATOM 72 CB PRO A 5 -7.221 4.851 1.388 1.00 0.00 C ATOM 73 CG PRO A 5 -7.422 6.234 0.858 1.00 0.00 C ATOM 74 CD PRO A 5 -6.158 6.619 0.135 1.00 0.00 C ATOM 0 HA PRO A 5 -5.601 3.468 0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.165 4.309 1.445 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.804 4.871 2.395 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.277 6.267 0.183 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.629 6.931 1.670 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.372 7.209 -0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.504 7.220 0.767 1.00 0.00 H new ATOM 82 N GLY A 6 -6.759 2.125 -0.783 1.00 0.00 N ATOM 83 CA GLY A 6 -7.446 1.297 -1.816 1.00 0.00 C ATOM 84 C GLY A 6 -6.405 0.461 -2.570 1.00 0.00 C ATOM 85 O GLY A 6 -6.633 -0.695 -2.874 1.00 0.00 O ATOM 0 H GLY A 6 -6.096 1.618 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.182 0.645 -1.345 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.987 1.938 -2.512 1.00 0.00 H new ATOM 89 N LYS A 7 -5.262 1.038 -2.861 1.00 0.00 N ATOM 90 CA LYS A 7 -4.192 0.284 -3.588 1.00 0.00 C ATOM 91 C LYS A 7 -3.836 -0.995 -2.815 1.00 0.00 C ATOM 92 O LYS A 7 -3.574 -0.940 -1.632 1.00 0.00 O ATOM 93 CB LYS A 7 -2.981 1.229 -3.624 1.00 0.00 C ATOM 94 CG LYS A 7 -3.304 2.471 -4.464 1.00 0.00 C ATOM 95 CD LYS A 7 -3.337 2.098 -5.949 1.00 0.00 C ATOM 96 CE LYS A 7 -4.241 3.080 -6.704 1.00 0.00 C ATOM 97 NZ LYS A 7 -5.619 2.525 -6.570 1.00 0.00 N ATOM 0 H LYS A 7 -5.024 2.002 -2.625 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.508 -0.012 -4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.712 1.526 -2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.119 0.711 -4.044 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.266 2.885 -4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.555 3.244 -4.290 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.329 2.123 -6.363 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.707 1.080 -6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.177 4.081 -6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.948 3.159 -7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.293 3.145 -7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.653 1.574 -6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.874 2.468 -5.563 1.00 0.00 H new ATOM 111 N PRO A 8 -3.843 -2.109 -3.508 1.00 0.00 N ATOM 112 CA PRO A 8 -3.519 -3.404 -2.855 1.00 0.00 C ATOM 113 C PRO A 8 -2.012 -3.509 -2.580 1.00 0.00 C ATOM 114 O PRO A 8 -1.198 -3.323 -3.465 1.00 0.00 O ATOM 115 CB PRO A 8 -3.966 -4.444 -3.881 1.00 0.00 C ATOM 116 CG PRO A 8 -3.917 -3.738 -5.200 1.00 0.00 C ATOM 117 CD PRO A 8 -4.146 -2.272 -4.936 1.00 0.00 C ATOM 0 HA PRO A 8 -4.007 -3.531 -1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.307 -5.313 -3.874 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.971 -4.805 -3.664 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.953 -3.895 -5.684 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.679 -4.130 -5.874 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.498 -1.651 -5.554 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.173 -1.983 -5.160 1.00 0.00 H new ATOM 125 N CYS A 9 -1.639 -3.804 -1.357 1.00 0.00 N ATOM 126 CA CYS A 9 -0.185 -3.920 -1.018 1.00 0.00 C ATOM 127 C CYS A 9 0.346 -5.290 -1.466 1.00 0.00 C ATOM 128 O CYS A 9 -0.346 -6.289 -1.388 1.00 0.00 O ATOM 129 CB CYS A 9 -0.110 -3.745 0.511 1.00 0.00 C ATOM 130 SG CYS A 9 0.043 -5.353 1.339 1.00 0.00 S ATOM 0 H CYS A 9 -2.278 -3.969 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 9 0.429 -3.174 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.743 -3.116 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.003 -3.232 0.867 1.00 0.00 H new ATOM 135 N TYR A 10 1.563 -5.342 -1.953 1.00 0.00 N ATOM 136 CA TYR A 10 2.132 -6.645 -2.422 1.00 0.00 C ATOM 137 C TYR A 10 2.781 -7.411 -1.260 1.00 0.00 C ATOM 138 O TYR A 10 3.992 -7.439 -1.121 1.00 0.00 O ATOM 139 CB TYR A 10 3.172 -6.272 -3.482 1.00 0.00 C ATOM 140 CG TYR A 10 2.546 -6.359 -4.855 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.809 -5.279 -5.358 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.703 -7.519 -5.624 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.229 -5.361 -6.630 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.122 -7.600 -6.894 1.00 0.00 C ATOM 145 CZ TYR A 10 1.385 -6.522 -7.398 1.00 0.00 C ATOM 146 OH TYR A 10 0.814 -6.602 -8.650 1.00 0.00 O ATOM 0 H TYR A 10 2.186 -4.540 -2.046 1.00 0.00 H new ATOM 0 HA TYR A 10 1.361 -7.302 -2.825 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.543 -5.263 -3.303 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.029 -6.943 -3.418 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.688 -4.384 -4.765 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.273 -8.351 -5.237 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.661 -4.529 -7.019 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.242 -8.495 -7.486 1.00 0.00 H new ATOM 0 HH TYR A 10 1.019 -7.474 -9.048 1.00 0.00 H new ATOM 156 N GLY A 11 1.976 -8.043 -0.436 1.00 0.00 N ATOM 157 CA GLY A 11 2.520 -8.829 0.718 1.00 0.00 C ATOM 158 C GLY A 11 3.486 -7.973 1.542 1.00 0.00 C ATOM 159 O GLY A 11 3.223 -6.818 1.821 1.00 0.00 O ATOM 0 H GLY A 11 0.959 -8.047 -0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.701 -9.173 1.349 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.034 -9.717 0.351 1.00 0.00 H new ATOM 163 N ALA A 12 4.606 -8.532 1.929 1.00 0.00 N ATOM 164 CA ALA A 12 5.598 -7.758 2.734 1.00 0.00 C ATOM 165 C ALA A 12 6.818 -7.387 1.877 1.00 0.00 C ATOM 166 O ALA A 12 7.920 -7.253 2.377 1.00 0.00 O ATOM 167 CB ALA A 12 6.002 -8.695 3.875 1.00 0.00 C ATOM 0 H ALA A 12 4.876 -9.493 1.721 1.00 0.00 H new ATOM 0 HA ALA A 12 5.183 -6.821 3.104 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.732 -8.197 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.121 -8.953 4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.441 -9.603 3.462 1.00 0.00 H new ATOM 173 N THR A 13 6.624 -7.210 0.591 1.00 0.00 N ATOM 174 CA THR A 13 7.761 -6.837 -0.304 1.00 0.00 C ATOM 175 C THR A 13 7.351 -5.644 -1.175 1.00 0.00 C ATOM 176 O THR A 13 6.834 -5.805 -2.266 1.00 0.00 O ATOM 177 CB THR A 13 8.035 -8.079 -1.161 1.00 0.00 C ATOM 178 OG1 THR A 13 8.268 -9.203 -0.317 1.00 0.00 O ATOM 179 CG2 THR A 13 9.263 -7.835 -2.044 1.00 0.00 C ATOM 0 H THR A 13 5.723 -7.309 0.123 1.00 0.00 H new ATOM 0 HA THR A 13 8.652 -6.542 0.250 1.00 0.00 H new ATOM 0 HB THR A 13 7.170 -8.277 -1.793 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.441 -9.995 -0.867 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.455 -8.719 -2.652 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.079 -6.980 -2.695 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.129 -7.632 -1.414 1.00 0.00 H new ATOM 187 N GLN A 14 7.565 -4.447 -0.690 1.00 0.00 N ATOM 188 CA GLN A 14 7.180 -3.234 -1.475 1.00 0.00 C ATOM 189 C GLN A 14 8.252 -2.150 -1.348 1.00 0.00 C ATOM 190 O GLN A 14 8.692 -1.829 -0.258 1.00 0.00 O ATOM 191 CB GLN A 14 5.882 -2.737 -0.832 1.00 0.00 C ATOM 192 CG GLN A 14 4.707 -3.631 -1.231 1.00 0.00 C ATOM 193 CD GLN A 14 3.532 -3.369 -0.282 1.00 0.00 C ATOM 194 OE1 GLN A 14 3.003 -4.286 0.312 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.101 -2.146 -0.111 1.00 0.00 N ATOM 0 H GLN A 14 7.990 -4.257 0.217 1.00 0.00 H new ATOM 0 HA GLN A 14 7.066 -3.463 -2.535 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.987 -2.728 0.253 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.686 -1.710 -1.142 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.412 -3.427 -2.260 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.000 -4.680 -1.186 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.545 -1.375 -0.609 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.321 -1.964 0.521 1.00 0.00 H new ATOM 204 N LYS A 15 8.653 -1.559 -2.446 1.00 0.00 N ATOM 205 CA LYS A 15 9.669 -0.463 -2.372 1.00 0.00 C ATOM 206 C LYS A 15 8.961 0.895 -2.234 1.00 0.00 C ATOM 207 O LYS A 15 9.536 1.937 -2.486 1.00 0.00 O ATOM 208 CB LYS A 15 10.461 -0.546 -3.681 1.00 0.00 C ATOM 209 CG LYS A 15 11.959 -0.607 -3.364 1.00 0.00 C ATOM 210 CD LYS A 15 12.508 -1.990 -3.723 1.00 0.00 C ATOM 211 CE LYS A 15 12.030 -3.019 -2.693 1.00 0.00 C ATOM 212 NZ LYS A 15 13.097 -4.058 -2.656 1.00 0.00 N ATOM 0 H LYS A 15 8.324 -1.786 -3.384 1.00 0.00 H new ATOM 0 HA LYS A 15 10.328 -0.565 -1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.161 -1.429 -4.246 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.245 0.321 -4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.490 0.162 -3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.125 -0.403 -2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.174 -2.277 -4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.597 -1.964 -3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.892 -2.561 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.071 -3.449 -2.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.838 -4.797 -1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.202 -4.482 -3.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.997 -3.621 -2.371 1.00 0.00 H new ATOM 226 N ILE A 16 7.712 0.877 -1.835 1.00 0.00 N ATOM 227 CA ILE A 16 6.935 2.137 -1.670 1.00 0.00 C ATOM 228 C ILE A 16 6.060 2.050 -0.406 1.00 0.00 C ATOM 229 O ILE A 16 5.260 1.143 -0.266 1.00 0.00 O ATOM 230 CB ILE A 16 6.078 2.231 -2.939 1.00 0.00 C ATOM 231 CG1 ILE A 16 5.297 3.551 -2.938 1.00 0.00 C ATOM 232 CG2 ILE A 16 5.092 1.055 -3.009 1.00 0.00 C ATOM 233 CD1 ILE A 16 6.262 4.732 -3.086 1.00 0.00 C ATOM 0 H ILE A 16 7.194 0.027 -1.614 1.00 0.00 H new ATOM 0 HA ILE A 16 7.568 3.016 -1.548 1.00 0.00 H new ATOM 0 HB ILE A 16 6.736 2.193 -3.807 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.575 3.556 -3.755 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.731 3.647 -2.011 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.492 1.137 -3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.646 0.116 -3.024 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.438 1.076 -2.137 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.698 5.665 -3.084 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.967 4.732 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.808 4.640 -4.025 1.00 0.00 H new ATOM 245 N PRO A 17 6.251 2.994 0.482 1.00 0.00 N ATOM 246 CA PRO A 17 5.477 3.016 1.750 1.00 0.00 C ATOM 247 C PRO A 17 4.053 3.530 1.513 1.00 0.00 C ATOM 248 O PRO A 17 3.849 4.567 0.908 1.00 0.00 O ATOM 249 CB PRO A 17 6.260 3.985 2.631 1.00 0.00 C ATOM 250 CG PRO A 17 6.989 4.881 1.678 1.00 0.00 C ATOM 251 CD PRO A 17 7.195 4.115 0.396 1.00 0.00 C ATOM 0 HA PRO A 17 5.369 2.027 2.196 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.593 4.556 3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.955 3.453 3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.416 5.790 1.493 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.947 5.188 2.098 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.993 4.738 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.222 3.763 0.305 1.00 0.00 H new ATOM 259 N CYS A 18 3.068 2.817 2.001 1.00 0.00 N ATOM 260 CA CYS A 18 1.655 3.266 1.826 1.00 0.00 C ATOM 261 C CYS A 18 1.309 4.291 2.911 1.00 0.00 C ATOM 262 O CYS A 18 1.818 4.223 4.015 1.00 0.00 O ATOM 263 CB CYS A 18 0.806 1.998 1.987 1.00 0.00 C ATOM 264 SG CYS A 18 0.766 1.095 0.416 1.00 0.00 S ATOM 0 H CYS A 18 3.183 1.943 2.513 1.00 0.00 H new ATOM 0 HA CYS A 18 1.481 3.741 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.222 1.366 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.206 2.262 2.293 1.00 0.00 H new ATOM 269 N CYS A 19 0.452 5.239 2.614 1.00 0.00 N ATOM 270 CA CYS A 19 0.085 6.266 3.642 1.00 0.00 C ATOM 271 C CYS A 19 -0.476 5.574 4.893 1.00 0.00 C ATOM 272 O CYS A 19 -0.087 5.879 6.005 1.00 0.00 O ATOM 273 CB CYS A 19 -0.976 7.152 2.986 1.00 0.00 C ATOM 274 SG CYS A 19 -0.359 8.852 2.893 1.00 0.00 S ATOM 0 H CYS A 19 -0.007 5.346 1.710 1.00 0.00 H new ATOM 0 HA CYS A 19 0.946 6.855 3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.209 6.782 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.901 7.119 3.562 1.00 0.00 H new ATOM 279 N GLY A 20 -1.369 4.632 4.713 1.00 0.00 N ATOM 280 CA GLY A 20 -1.939 3.901 5.882 1.00 0.00 C ATOM 281 C GLY A 20 -1.187 2.577 6.055 1.00 0.00 C ATOM 282 O GLY A 20 0.031 2.547 6.061 1.00 0.00 O ATOM 0 H GLY A 20 -1.727 4.339 3.804 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.850 4.506 6.784 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.002 3.713 5.728 1.00 0.00 H new ATOM 286 N VAL A 21 -1.896 1.486 6.186 1.00 0.00 N ATOM 287 CA VAL A 21 -1.222 0.157 6.347 1.00 0.00 C ATOM 288 C VAL A 21 -1.854 -0.858 5.390 1.00 0.00 C ATOM 289 O VAL A 21 -2.841 -0.577 4.739 1.00 0.00 O ATOM 290 CB VAL A 21 -1.450 -0.280 7.805 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.277 -1.148 8.264 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.557 0.939 8.731 1.00 0.00 C ATOM 0 H VAL A 21 -2.916 1.455 6.189 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.158 0.220 6.121 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.382 -0.843 7.853 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.436 -1.459 9.297 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.205 -2.029 7.627 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.648 -0.575 8.196 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.718 0.604 9.756 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.635 1.518 8.679 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.394 1.562 8.417 1.00 0.00 H new ATOM 302 N CYS A 22 -1.296 -2.037 5.307 1.00 0.00 N ATOM 303 CA CYS A 22 -1.871 -3.070 4.392 1.00 0.00 C ATOM 304 C CYS A 22 -2.889 -3.939 5.143 1.00 0.00 C ATOM 305 O CYS A 22 -2.533 -4.886 5.821 1.00 0.00 O ATOM 306 CB CYS A 22 -0.681 -3.909 3.916 1.00 0.00 C ATOM 307 SG CYS A 22 -1.277 -5.261 2.867 1.00 0.00 S ATOM 0 H CYS A 22 -0.471 -2.330 5.830 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.400 -2.621 3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.019 -3.285 3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.139 -4.310 4.773 1.00 0.00 H new ATOM 312 N SER A 23 -4.155 -3.628 5.009 1.00 0.00 N ATOM 313 CA SER A 23 -5.209 -4.435 5.693 1.00 0.00 C ATOM 314 C SER A 23 -5.795 -5.425 4.685 1.00 0.00 C ATOM 315 O SER A 23 -6.406 -5.029 3.712 1.00 0.00 O ATOM 316 CB SER A 23 -6.267 -3.426 6.139 1.00 0.00 C ATOM 317 OG SER A 23 -7.357 -4.115 6.737 1.00 0.00 O ATOM 0 H SER A 23 -4.503 -2.847 4.453 1.00 0.00 H new ATOM 0 HA SER A 23 -4.829 -5.004 6.542 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.835 -2.720 6.849 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.615 -2.846 5.284 1.00 0.00 H new ATOM 0 HG SER A 23 -8.035 -3.468 7.024 1.00 0.00 H new ATOM 323 N HIS A 24 -5.588 -6.705 4.891 1.00 0.00 N ATOM 324 CA HIS A 24 -6.105 -7.722 3.919 1.00 0.00 C ATOM 325 C HIS A 24 -5.568 -7.396 2.518 1.00 0.00 C ATOM 326 O HIS A 24 -6.303 -7.385 1.545 1.00 0.00 O ATOM 327 CB HIS A 24 -7.637 -7.611 3.969 1.00 0.00 C ATOM 328 CG HIS A 24 -8.158 -8.338 5.180 1.00 0.00 C ATOM 329 ND1 HIS A 24 -8.193 -9.722 5.254 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.675 -7.885 6.369 1.00 0.00 C ATOM 331 CE1 HIS A 24 -8.716 -10.050 6.450 1.00 0.00 C ATOM 332 NE2 HIS A 24 -9.025 -8.968 7.168 1.00 0.00 N ATOM 0 H HIS A 24 -5.084 -7.089 5.690 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.787 -8.736 4.163 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.935 -6.563 4.006 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.072 -8.034 3.064 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.792 -6.847 6.642 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.867 -11.065 6.788 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.431 -8.941 8.103 1.00 0.00 H new ATOM 340 N ASN A 25 -4.284 -7.114 2.422 1.00 0.00 N ATOM 341 CA ASN A 25 -3.658 -6.764 1.105 1.00 0.00 C ATOM 342 C ASN A 25 -4.258 -5.461 0.550 1.00 0.00 C ATOM 343 O ASN A 25 -4.444 -5.316 -0.643 1.00 0.00 O ATOM 344 CB ASN A 25 -3.959 -7.951 0.179 1.00 0.00 C ATOM 345 CG ASN A 25 -2.776 -8.174 -0.769 1.00 0.00 C ATOM 346 OD1 ASN A 25 -1.741 -8.662 -0.361 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.888 -7.833 -2.023 1.00 0.00 N ATOM 0 H ASN A 25 -3.638 -7.112 3.212 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.585 -6.594 1.197 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.140 -8.849 0.769 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.866 -7.758 -0.394 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.106 -7.976 -2.662 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.758 -7.423 -2.364 1.00 0.00 H new ATOM 354 N LYS A 26 -4.560 -4.513 1.413 1.00 0.00 N ATOM 355 CA LYS A 26 -5.148 -3.216 0.944 1.00 0.00 C ATOM 356 C LYS A 26 -4.520 -2.037 1.701 1.00 0.00 C ATOM 357 O LYS A 26 -4.711 -1.889 2.894 1.00 0.00 O ATOM 358 CB LYS A 26 -6.647 -3.297 1.275 1.00 0.00 C ATOM 359 CG LYS A 26 -7.264 -4.572 0.689 1.00 0.00 C ATOM 360 CD LYS A 26 -8.332 -4.201 -0.339 1.00 0.00 C ATOM 361 CE LYS A 26 -7.660 -3.820 -1.663 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.779 -3.633 -2.630 1.00 0.00 N ATOM 0 H LYS A 26 -4.424 -4.584 2.421 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.967 -3.060 -0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.787 -3.283 2.356 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.160 -2.422 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.490 -5.180 0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.704 -5.173 1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.011 -5.040 -0.492 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.932 -3.369 0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.073 -2.907 -1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.977 -4.601 -1.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.394 -3.370 -3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.316 -4.520 -2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.409 -2.878 -2.290 1.00 0.00 H new ATOM 376 N CYS A 27 -3.791 -1.189 1.018 1.00 0.00 N ATOM 377 CA CYS A 27 -3.173 -0.010 1.703 1.00 0.00 C ATOM 378 C CYS A 27 -4.261 1.001 2.072 1.00 0.00 C ATOM 379 O CYS A 27 -4.924 1.540 1.210 1.00 0.00 O ATOM 380 CB CYS A 27 -2.208 0.609 0.688 1.00 0.00 C ATOM 381 SG CYS A 27 -0.653 -0.316 0.687 1.00 0.00 S ATOM 0 H CYS A 27 -3.597 -1.261 0.019 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.659 -0.299 2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.652 0.594 -0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.022 1.653 0.938 1.00 0.00 H new ATOM 386 N THR A 28 -4.454 1.259 3.341 1.00 0.00 N ATOM 387 CA THR A 28 -5.508 2.239 3.757 1.00 0.00 C ATOM 388 C THR A 28 -4.918 3.659 3.851 1.00 0.00 C ATOM 389 O THR A 28 -5.431 4.449 4.629 1.00 0.00 O ATOM 390 CB THR A 28 -5.999 1.753 5.131 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.885 1.496 5.976 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.823 0.473 4.962 1.00 0.00 C ATOM 393 OXT THR A 28 -3.968 3.937 3.133 1.00 0.00 O ATOM 0 H THR A 28 -3.930 0.835 4.107 1.00 0.00 H new ATOM 0 HA THR A 28 -6.325 2.291 3.037 1.00 0.00 H new ATOM 0 HB THR A 28 -6.622 2.525 5.582 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.202 1.188 6.851 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.169 0.132 5.938 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.682 0.675 4.322 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.205 -0.300 4.505 1.00 0.00 H new TER 401 THR A 28