USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 CYS N :NH3+ -163:sc= 1.12 (180deg=0.678) USER MOD Single : A 2 LYS NZ :NH3+ 141:sc= -0.0487 (180deg=-1.69!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.07 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.135 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.94! C(o=-3.9!,f=-3.7!) USER MOD Single : A 17 THR OG1 : rot -23:sc= 0.478 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00567 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.555 6.324 -6.064 1.00 0.00 N ATOM 2 CA CYS A 1 -3.870 5.385 -5.128 1.00 0.00 C ATOM 3 C CYS A 1 -3.792 5.995 -3.729 1.00 0.00 C ATOM 4 O CYS A 1 -4.318 7.060 -3.474 1.00 0.00 O ATOM 5 CB CYS A 1 -2.467 5.203 -5.700 1.00 0.00 C ATOM 6 SG CYS A 1 -1.757 6.825 -6.066 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.859 5.807 -6.914 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.386 6.738 -5.595 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.898 7.083 -6.337 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.403 4.438 -5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.838 4.670 -4.987 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.507 4.598 -6.606 1.00 0.00 H new ATOM 13 N LYS A 2 -3.137 5.328 -2.820 1.00 0.00 N ATOM 14 CA LYS A 2 -3.022 5.869 -1.435 1.00 0.00 C ATOM 15 C LYS A 2 -1.870 6.875 -1.347 1.00 0.00 C ATOM 16 O LYS A 2 -2.052 8.063 -1.528 1.00 0.00 O ATOM 17 CB LYS A 2 -2.728 4.651 -0.561 1.00 0.00 C ATOM 18 CG LYS A 2 -4.023 3.889 -0.285 1.00 0.00 C ATOM 19 CD LYS A 2 -3.683 2.503 0.264 1.00 0.00 C ATOM 20 CE LYS A 2 -4.194 1.430 -0.700 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.500 0.993 -0.134 1.00 0.00 N ATOM 0 H LYS A 2 -2.676 4.431 -2.975 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.925 6.393 -1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.010 3.999 -1.059 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.274 4.967 0.378 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.636 4.437 0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.607 3.797 -1.201 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.605 2.406 0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.135 2.369 1.247 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.314 1.829 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.495 0.596 -0.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.177 0.832 -0.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.369 0.111 0.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.868 1.731 0.500 1.00 0.00 H new ATOM 35 N GLY A 3 -0.689 6.403 -1.061 1.00 0.00 N ATOM 36 CA GLY A 3 0.485 7.314 -0.947 1.00 0.00 C ATOM 37 C GLY A 3 1.390 6.817 0.179 1.00 0.00 C ATOM 38 O GLY A 3 0.937 6.520 1.267 1.00 0.00 O ATOM 0 H GLY A 3 -0.485 5.417 -0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.034 7.340 -1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.154 8.332 -0.743 1.00 0.00 H new ATOM 42 N THR A 4 2.667 6.719 -0.068 1.00 0.00 N ATOM 43 CA THR A 4 3.592 6.238 0.986 1.00 0.00 C ATOM 44 C THR A 4 3.256 6.897 2.319 1.00 0.00 C ATOM 45 O THR A 4 3.363 8.097 2.482 1.00 0.00 O ATOM 46 CB THR A 4 4.973 6.632 0.487 1.00 0.00 C ATOM 47 OG1 THR A 4 4.861 7.747 -0.386 1.00 0.00 O ATOM 48 CG2 THR A 4 5.581 5.446 -0.264 1.00 0.00 C ATOM 0 H THR A 4 3.107 6.953 -0.958 1.00 0.00 H new ATOM 0 HA THR A 4 3.524 5.164 1.160 1.00 0.00 H new ATOM 0 HB THR A 4 5.611 6.902 1.328 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.751 8.002 -0.706 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.573 5.715 -0.628 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.661 4.592 0.408 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.943 5.185 -1.109 1.00 0.00 H new ATOM 56 N GLY A 5 2.827 6.113 3.265 1.00 0.00 N ATOM 57 CA GLY A 5 2.451 6.667 4.593 1.00 0.00 C ATOM 58 C GLY A 5 1.020 6.240 4.899 1.00 0.00 C ATOM 59 O GLY A 5 0.607 6.173 6.040 1.00 0.00 O ATOM 0 H GLY A 5 2.720 5.103 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.130 6.301 5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.531 7.754 4.588 1.00 0.00 H new ATOM 63 N LYS A 6 0.263 5.932 3.881 1.00 0.00 N ATOM 64 CA LYS A 6 -1.137 5.486 4.104 1.00 0.00 C ATOM 65 C LYS A 6 -1.123 4.010 4.503 1.00 0.00 C ATOM 66 O LYS A 6 -0.218 3.283 4.148 1.00 0.00 O ATOM 67 CB LYS A 6 -1.837 5.679 2.759 1.00 0.00 C ATOM 68 CG LYS A 6 -2.634 6.983 2.783 1.00 0.00 C ATOM 69 CD LYS A 6 -4.092 6.687 3.143 1.00 0.00 C ATOM 70 CE LYS A 6 -4.771 7.966 3.636 1.00 0.00 C ATOM 71 NZ LYS A 6 -6.201 7.593 3.819 1.00 0.00 N ATOM 0 H LYS A 6 0.556 5.971 2.905 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.644 6.040 4.894 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.102 5.704 1.955 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.501 4.838 2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.202 7.672 3.509 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.581 7.471 1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.619 6.296 2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.137 5.919 3.915 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.330 8.313 4.571 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.663 8.775 2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.735 8.419 4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.595 7.273 2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.273 6.826 4.517 1.00 0.00 H new ATOM 85 N SER A 7 -2.102 3.566 5.244 1.00 0.00 N ATOM 86 CA SER A 7 -2.121 2.134 5.669 1.00 0.00 C ATOM 87 C SER A 7 -2.897 1.276 4.665 1.00 0.00 C ATOM 88 O SER A 7 -3.983 1.623 4.245 1.00 0.00 O ATOM 89 CB SER A 7 -2.827 2.131 7.024 1.00 0.00 C ATOM 90 OG SER A 7 -3.877 3.088 7.008 1.00 0.00 O ATOM 0 H SER A 7 -2.887 4.129 5.573 1.00 0.00 H new ATOM 0 HA SER A 7 -1.115 1.717 5.725 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.226 1.139 7.237 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.117 2.366 7.817 1.00 0.00 H new ATOM 0 HG SER A 7 -4.333 3.088 7.875 1.00 0.00 H new ATOM 96 N CYS A 8 -2.351 0.152 4.283 1.00 0.00 N ATOM 97 CA CYS A 8 -3.063 -0.734 3.311 1.00 0.00 C ATOM 98 C CYS A 8 -2.799 -2.202 3.659 1.00 0.00 C ATOM 99 O CYS A 8 -2.018 -2.509 4.537 1.00 0.00 O ATOM 100 CB CYS A 8 -2.470 -0.393 1.940 1.00 0.00 C ATOM 101 SG CYS A 8 -0.674 -0.327 2.073 1.00 0.00 S ATOM 0 H CYS A 8 -1.445 -0.192 4.600 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.143 -0.584 3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.765 -1.143 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.856 0.565 1.591 1.00 0.00 H new ATOM 106 N SER A 9 -3.444 -3.109 2.979 1.00 0.00 N ATOM 107 CA SER A 9 -3.228 -4.555 3.276 1.00 0.00 C ATOM 108 C SER A 9 -2.662 -5.271 2.049 1.00 0.00 C ATOM 109 O SER A 9 -2.252 -4.652 1.087 1.00 0.00 O ATOM 110 CB SER A 9 -4.613 -5.104 3.621 1.00 0.00 C ATOM 111 OG SER A 9 -5.504 -4.022 3.866 1.00 0.00 O ATOM 0 H SER A 9 -4.110 -2.913 2.232 1.00 0.00 H new ATOM 0 HA SER A 9 -2.516 -4.704 4.088 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.987 -5.719 2.802 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.553 -5.746 4.500 1.00 0.00 H new ATOM 0 HG SER A 9 -6.392 -4.373 4.085 1.00 0.00 H new ATOM 117 N ARG A 10 -2.655 -6.574 2.064 1.00 0.00 N ATOM 118 CA ARG A 10 -2.130 -7.329 0.892 1.00 0.00 C ATOM 119 C ARG A 10 -3.274 -7.640 -0.060 1.00 0.00 C ATOM 120 O ARG A 10 -3.295 -8.646 -0.740 1.00 0.00 O ATOM 121 CB ARG A 10 -1.530 -8.612 1.465 1.00 0.00 C ATOM 122 CG ARG A 10 -2.655 -9.544 1.916 1.00 0.00 C ATOM 123 CD ARG A 10 -2.183 -10.377 3.108 1.00 0.00 C ATOM 124 NE ARG A 10 -2.471 -11.786 2.727 1.00 0.00 N ATOM 125 CZ ARG A 10 -2.340 -12.739 3.608 1.00 0.00 C ATOM 126 NH1 ARG A 10 -3.327 -13.025 4.413 1.00 0.00 N ATOM 127 NH2 ARG A 10 -1.222 -13.407 3.686 1.00 0.00 N ATOM 0 H ARG A 10 -2.990 -7.149 2.837 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.384 -6.766 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.914 -9.105 0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.879 -8.377 2.307 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.535 -8.962 2.191 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.950 -10.199 1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.120 -10.228 3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.712 -10.098 4.019 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.771 -12.007 1.777 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.201 -12.503 4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.224 -13.770 5.102 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.450 -13.184 3.058 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.120 -14.152 4.375 1.00 0.00 H new ATOM 141 N ILE A 11 -4.217 -6.760 -0.102 1.00 0.00 N ATOM 142 CA ILE A 11 -5.391 -6.942 -1.001 1.00 0.00 C ATOM 143 C ILE A 11 -5.660 -5.642 -1.753 1.00 0.00 C ATOM 144 O ILE A 11 -5.883 -5.632 -2.948 1.00 0.00 O ATOM 145 CB ILE A 11 -6.558 -7.275 -0.074 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.379 -8.688 0.481 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.867 -7.194 -0.859 1.00 0.00 C ATOM 148 CD1 ILE A 11 -7.537 -9.017 1.424 1.00 0.00 C ATOM 0 H ILE A 11 -4.232 -5.905 0.454 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.233 -7.724 -1.743 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.585 -6.563 0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.345 -9.409 -0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.430 -8.764 1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.702 -7.431 -0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.992 -6.186 -1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.842 -7.907 -1.683 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.409 -10.025 1.820 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.550 -8.303 2.247 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.479 -8.958 0.878 1.00 0.00 H new ATOM 160 N ALA A 12 -5.629 -4.544 -1.055 1.00 0.00 N ATOM 161 CA ALA A 12 -5.871 -3.231 -1.715 1.00 0.00 C ATOM 162 C ALA A 12 -4.576 -2.729 -2.352 1.00 0.00 C ATOM 163 O ALA A 12 -3.883 -1.896 -1.802 1.00 0.00 O ATOM 164 CB ALA A 12 -6.317 -2.295 -0.591 1.00 0.00 C ATOM 0 H ALA A 12 -5.446 -4.498 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.618 -3.292 -2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.515 -1.304 -1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.225 -2.686 -0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.530 -2.227 0.160 1.00 0.00 H new ATOM 170 N TYR A 13 -4.241 -3.236 -3.505 1.00 0.00 N ATOM 171 CA TYR A 13 -2.987 -2.800 -4.177 1.00 0.00 C ATOM 172 C TYR A 13 -3.188 -1.447 -4.865 1.00 0.00 C ATOM 173 O TYR A 13 -2.839 -1.263 -6.014 1.00 0.00 O ATOM 174 CB TYR A 13 -2.655 -3.888 -5.206 1.00 0.00 C ATOM 175 CG TYR A 13 -3.907 -4.333 -5.931 1.00 0.00 C ATOM 176 CD1 TYR A 13 -4.504 -3.501 -6.886 1.00 0.00 C ATOM 177 CD2 TYR A 13 -4.470 -5.583 -5.644 1.00 0.00 C ATOM 178 CE1 TYR A 13 -5.662 -3.919 -7.553 1.00 0.00 C ATOM 179 CE2 TYR A 13 -5.628 -6.000 -6.310 1.00 0.00 C ATOM 180 CZ TYR A 13 -6.224 -5.169 -7.265 1.00 0.00 C ATOM 181 OH TYR A 13 -7.365 -5.580 -7.921 1.00 0.00 O ATOM 0 H TYR A 13 -4.783 -3.935 -4.012 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.175 -2.673 -3.461 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.928 -3.508 -5.924 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.195 -4.741 -4.707 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.071 -2.537 -7.108 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.010 -6.226 -4.908 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.122 -3.277 -8.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.062 -6.964 -6.087 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.622 -6.471 -7.604 1.00 0.00 H new ATOM 191 N ASN A 14 -3.735 -0.496 -4.162 1.00 0.00 N ATOM 192 CA ASN A 14 -3.947 0.850 -4.759 1.00 0.00 C ATOM 193 C ASN A 14 -2.909 1.822 -4.199 1.00 0.00 C ATOM 194 O ASN A 14 -3.227 2.906 -3.754 1.00 0.00 O ATOM 195 CB ASN A 14 -5.361 1.245 -4.328 1.00 0.00 C ATOM 196 CG ASN A 14 -5.755 2.565 -4.989 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.649 2.713 -6.190 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.214 3.536 -4.248 1.00 0.00 N ATOM 0 H ASN A 14 -4.046 -0.594 -3.195 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.841 0.861 -5.844 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.068 0.463 -4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.406 1.343 -3.243 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.484 4.421 -4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.302 3.410 -3.240 1.00 0.00 H new ATOM 205 N CYS A 15 -1.668 1.425 -4.206 1.00 0.00 N ATOM 206 CA CYS A 15 -0.592 2.304 -3.661 1.00 0.00 C ATOM 207 C CYS A 15 -0.013 3.213 -4.747 1.00 0.00 C ATOM 208 O CYS A 15 0.127 2.825 -5.889 1.00 0.00 O ATOM 209 CB CYS A 15 0.481 1.341 -3.160 1.00 0.00 C ATOM 210 SG CYS A 15 1.616 2.227 -2.071 1.00 0.00 S ATOM 0 H CYS A 15 -1.349 0.526 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.970 2.961 -2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.020 0.511 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.025 0.915 -4.003 1.00 0.00 H new ATOM 215 N CYS A 16 0.332 4.422 -4.390 1.00 0.00 N ATOM 216 CA CYS A 16 0.909 5.360 -5.389 1.00 0.00 C ATOM 217 C CYS A 16 2.330 4.935 -5.773 1.00 0.00 C ATOM 218 O CYS A 16 2.853 5.342 -6.791 1.00 0.00 O ATOM 219 CB CYS A 16 0.940 6.725 -4.695 1.00 0.00 C ATOM 220 SG CYS A 16 -0.748 7.296 -4.381 1.00 0.00 S ATOM 0 H CYS A 16 0.238 4.798 -3.447 1.00 0.00 H new ATOM 0 HA CYS A 16 0.321 5.378 -6.307 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.489 6.653 -3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.467 7.447 -5.318 1.00 0.00 H new ATOM 225 N THR A 17 2.967 4.127 -4.967 1.00 0.00 N ATOM 226 CA THR A 17 4.358 3.697 -5.303 1.00 0.00 C ATOM 227 C THR A 17 4.342 2.326 -5.981 1.00 0.00 C ATOM 228 O THR A 17 5.372 1.767 -6.303 1.00 0.00 O ATOM 229 CB THR A 17 5.097 3.633 -3.964 1.00 0.00 C ATOM 230 OG1 THR A 17 6.445 3.244 -4.187 1.00 0.00 O ATOM 231 CG2 THR A 17 4.420 2.617 -3.045 1.00 0.00 C ATOM 0 H THR A 17 2.590 3.749 -4.098 1.00 0.00 H new ATOM 0 HA THR A 17 4.843 4.384 -5.997 1.00 0.00 H new ATOM 0 HB THR A 17 5.072 4.615 -3.493 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.509 2.756 -5.035 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.951 2.576 -2.094 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.386 2.916 -2.871 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.439 1.633 -3.514 1.00 0.00 H new ATOM 239 N GLY A 18 3.178 1.781 -6.201 1.00 0.00 N ATOM 240 CA GLY A 18 3.089 0.446 -6.863 1.00 0.00 C ATOM 241 C GLY A 18 2.514 -0.565 -5.875 1.00 0.00 C ATOM 242 O GLY A 18 1.363 -0.486 -5.493 1.00 0.00 O ATOM 0 H GLY A 18 2.283 2.201 -5.951 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.457 0.507 -7.749 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.076 0.126 -7.197 1.00 0.00 H new ATOM 246 N SER A 19 3.303 -1.506 -5.443 1.00 0.00 N ATOM 247 CA SER A 19 2.794 -2.503 -4.464 1.00 0.00 C ATOM 248 C SER A 19 2.808 -1.877 -3.069 1.00 0.00 C ATOM 249 O SER A 19 3.776 -1.260 -2.672 1.00 0.00 O ATOM 250 CB SER A 19 3.767 -3.679 -4.545 1.00 0.00 C ATOM 251 OG SER A 19 4.120 -3.904 -5.903 1.00 0.00 O ATOM 0 H SER A 19 4.276 -1.628 -5.724 1.00 0.00 H new ATOM 0 HA SER A 19 1.773 -2.824 -4.672 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.659 -3.469 -3.955 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.310 -4.574 -4.123 1.00 0.00 H new ATOM 0 HG SER A 19 4.745 -4.657 -5.958 1.00 0.00 H new ATOM 257 N CYS A 20 1.743 -2.003 -2.326 1.00 0.00 N ATOM 258 CA CYS A 20 1.712 -1.390 -0.985 1.00 0.00 C ATOM 259 C CYS A 20 2.483 -2.243 0.020 1.00 0.00 C ATOM 260 O CYS A 20 2.467 -3.456 -0.037 1.00 0.00 O ATOM 261 CB CYS A 20 0.242 -1.329 -0.618 1.00 0.00 C ATOM 262 SG CYS A 20 -0.086 0.230 0.232 1.00 0.00 S ATOM 0 H CYS A 20 0.897 -2.505 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 20 2.180 -0.405 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.374 -1.406 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.021 -2.170 0.023 1.00 0.00 H new ATOM 267 N ARG A 21 3.154 -1.615 0.946 1.00 0.00 N ATOM 268 CA ARG A 21 3.916 -2.387 1.960 1.00 0.00 C ATOM 269 C ARG A 21 2.944 -3.201 2.811 1.00 0.00 C ATOM 270 O ARG A 21 1.761 -2.928 2.838 1.00 0.00 O ATOM 271 CB ARG A 21 4.627 -1.331 2.809 1.00 0.00 C ATOM 272 CG ARG A 21 6.111 -1.681 2.932 1.00 0.00 C ATOM 273 CD ARG A 21 6.654 -1.135 4.255 1.00 0.00 C ATOM 274 NE ARG A 21 8.135 -1.218 4.128 1.00 0.00 N ATOM 275 CZ ARG A 21 8.863 -1.525 5.166 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.233 -0.594 6.003 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.222 -2.763 5.367 1.00 0.00 N ATOM 0 H ARG A 21 3.206 -0.601 1.042 1.00 0.00 H new ATOM 0 HA ARG A 21 4.624 -3.087 1.516 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.512 -0.347 2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.172 -1.280 3.798 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.246 -2.762 2.889 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.667 -1.257 2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.329 -0.108 4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.297 -1.723 5.101 1.00 0.00 H new ATOM 0 HE ARG A 21 8.581 -1.035 3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.953 0.374 5.846 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.802 -0.835 6.814 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.933 -3.490 4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.791 -3.004 6.178 1.00 0.00 H new ATOM 291 N SER A 22 3.426 -4.195 3.499 1.00 0.00 N ATOM 292 CA SER A 22 2.530 -5.027 4.341 1.00 0.00 C ATOM 293 C SER A 22 1.965 -4.198 5.497 1.00 0.00 C ATOM 294 O SER A 22 2.116 -4.541 6.652 1.00 0.00 O ATOM 295 CB SER A 22 3.414 -6.153 4.868 1.00 0.00 C ATOM 296 OG SER A 22 2.905 -7.400 4.413 1.00 0.00 O ATOM 0 H SER A 22 4.409 -4.468 3.514 1.00 0.00 H new ATOM 0 HA SER A 22 1.676 -5.409 3.781 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.439 -6.018 4.524 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.438 -6.133 5.958 1.00 0.00 H new ATOM 0 HG SER A 22 3.471 -8.126 4.748 1.00 0.00 H new ATOM 302 N GLY A 23 1.315 -3.109 5.193 1.00 0.00 N ATOM 303 CA GLY A 23 0.739 -2.260 6.270 1.00 0.00 C ATOM 304 C GLY A 23 0.715 -0.793 5.826 1.00 0.00 C ATOM 305 O GLY A 23 0.046 0.027 6.422 1.00 0.00 O ATOM 0 H GLY A 23 1.158 -2.771 4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.272 -2.594 6.506 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.329 -2.363 7.180 1.00 0.00 H new ATOM 309 N LYS A 24 1.433 -0.447 4.788 1.00 0.00 N ATOM 310 CA LYS A 24 1.429 0.975 4.338 1.00 0.00 C ATOM 311 C LYS A 24 1.826 1.096 2.872 1.00 0.00 C ATOM 312 O LYS A 24 1.987 0.122 2.166 1.00 0.00 O ATOM 313 CB LYS A 24 2.466 1.676 5.203 1.00 0.00 C ATOM 314 CG LYS A 24 1.795 2.790 6.004 1.00 0.00 C ATOM 315 CD LYS A 24 2.633 3.102 7.244 1.00 0.00 C ATOM 316 CE LYS A 24 1.716 3.576 8.373 1.00 0.00 C ATOM 317 NZ LYS A 24 1.263 2.328 9.048 1.00 0.00 N ATOM 0 H LYS A 24 2.015 -1.080 4.239 1.00 0.00 H new ATOM 0 HA LYS A 24 0.434 1.410 4.435 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.935 0.960 5.878 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.257 2.090 4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.691 3.683 5.388 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.790 2.487 6.298 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.184 2.215 7.557 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.371 3.870 7.014 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.247 4.229 9.065 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.871 4.144 7.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.629 2.570 9.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.755 1.729 8.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.088 1.812 9.414 1.00 0.00 H new ATOM 331 N CYS A 25 1.992 2.305 2.420 1.00 0.00 N ATOM 332 CA CYS A 25 2.382 2.534 1.001 1.00 0.00 C ATOM 333 C CYS A 25 3.868 2.880 0.904 1.00 0.00 C ATOM 334 O CYS A 25 4.405 3.375 1.882 1.00 0.00 O ATOM 335 CB CYS A 25 1.522 3.705 0.548 1.00 0.00 C ATOM 336 SG CYS A 25 0.401 3.157 -0.758 1.00 0.00 S ATOM 337 OXT CYS A 25 4.444 2.646 -0.145 1.00 0.00 O ATOM 0 H CYS A 25 1.874 3.152 2.976 1.00 0.00 H new ATOM 0 HA CYS A 25 2.230 1.651 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.952 4.099 1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.154 4.515 0.184 1.00 0.00 H new TER 342 CYS A 25