USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 5 HIS : no HD1:sc= -0.175 X(o=-0.18,f=-0.13) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -143:sc= 1.26 USER MOD Single : A 13 SER OG : rot -62:sc= 1.71 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.810 3.351 -2.135 1.00 0.00 N ATOM 11 CA ARG A 2 -4.184 2.124 -1.757 1.00 0.00 C ATOM 12 C ARG A 2 -3.006 2.740 -1.076 1.00 0.00 C ATOM 13 O ARG A 2 -2.887 3.969 -1.096 1.00 0.00 O ATOM 14 CB ARG A 2 -3.656 1.251 -2.924 1.00 0.00 C ATOM 15 CG ARG A 2 -4.745 0.768 -3.900 1.00 0.00 C ATOM 16 CD ARG A 2 -4.237 -0.232 -4.953 1.00 0.00 C ATOM 17 NE ARG A 2 -3.039 0.332 -5.662 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.106 1.230 -6.692 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.302 1.646 -7.199 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.944 1.720 -7.218 1.00 0.00 N ATOM 0 HA ARG A 2 -4.846 1.445 -1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.913 1.822 -3.481 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.145 0.382 -2.509 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.550 0.304 -3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.172 1.632 -4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.975 -1.175 -4.474 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.027 -0.448 -5.672 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.116 0.026 -5.356 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.174 1.287 -6.810 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.325 2.316 -7.967 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.046 1.415 -6.842 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.975 2.390 -7.986 1.00 0.00 H new ATOM 34 N CYS A 3 -2.095 1.933 -0.499 1.00 0.00 N ATOM 35 CA CYS A 3 -0.876 2.460 0.055 1.00 0.00 C ATOM 36 C CYS A 3 0.188 1.806 -0.769 1.00 0.00 C ATOM 37 O CYS A 3 0.468 0.624 -0.601 1.00 0.00 O ATOM 38 CB CYS A 3 -0.697 2.114 1.557 1.00 0.00 C ATOM 39 SG CYS A 3 0.465 3.219 2.428 1.00 0.00 S ATOM 0 H CYS A 3 -2.198 0.922 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.854 3.549 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.668 2.160 2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.343 1.087 1.645 1.00 0.00 H new ATOM 44 N CYS A 4 0.808 2.539 -1.708 1.00 0.00 N ATOM 45 CA CYS A 4 1.863 1.991 -2.513 1.00 0.00 C ATOM 46 C CYS A 4 2.878 3.081 -2.546 1.00 0.00 C ATOM 47 O CYS A 4 2.917 3.876 -3.482 1.00 0.00 O ATOM 48 CB CYS A 4 1.437 1.600 -3.950 1.00 0.00 C ATOM 49 SG CYS A 4 0.145 0.316 -3.924 1.00 0.00 S ATOM 0 H CYS A 4 0.582 3.512 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 4 2.221 1.053 -2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.068 2.481 -4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.303 1.238 -4.504 1.00 0.00 H new ATOM 54 N HIS A 5 3.700 3.160 -1.484 1.00 0.00 N ATOM 55 CA HIS A 5 4.782 4.088 -1.350 1.00 0.00 C ATOM 56 C HIS A 5 5.650 3.241 -0.461 1.00 0.00 C ATOM 57 O HIS A 5 5.091 2.291 0.095 1.00 0.00 O ATOM 58 CB HIS A 5 4.426 5.402 -0.585 1.00 0.00 C ATOM 59 CG HIS A 5 3.000 5.866 -0.717 1.00 0.00 C ATOM 60 ND1 HIS A 5 2.449 6.370 -1.865 1.00 0.00 N ATOM 61 CD2 HIS A 5 2.020 5.845 0.217 1.00 0.00 C ATOM 62 CE1 HIS A 5 1.170 6.635 -1.633 1.00 0.00 C ATOM 63 NE2 HIS A 5 0.885 6.325 -0.376 1.00 0.00 N ATOM 0 H HIS A 5 3.605 2.544 -0.676 1.00 0.00 H new ATOM 0 HA HIS A 5 5.174 4.445 -2.302 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.645 5.256 0.473 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.082 6.197 -0.940 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.117 5.511 1.240 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.473 7.038 -2.353 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -0.025 6.427 0.072 1.00 0.00 H new ATOM 71 N PRO A 6 6.935 3.474 -0.228 1.00 0.00 N ATOM 72 CA PRO A 6 7.742 2.594 0.610 1.00 0.00 C ATOM 73 C PRO A 6 7.481 2.864 2.075 1.00 0.00 C ATOM 74 O PRO A 6 8.063 2.193 2.923 1.00 0.00 O ATOM 75 CB PRO A 6 9.192 2.945 0.240 1.00 0.00 C ATOM 76 CG PRO A 6 9.123 4.374 -0.315 1.00 0.00 C ATOM 77 CD PRO A 6 7.753 4.416 -0.994 1.00 0.00 C ATOM 0 HA PRO A 6 7.515 1.540 0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.846 2.890 1.110 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.589 2.252 -0.502 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.203 5.118 0.477 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.929 4.572 -1.021 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.329 5.420 -0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.820 4.123 -2.042 1.00 0.00 H new ATOM 85 N ALA A 7 6.604 3.837 2.393 1.00 0.00 N ATOM 86 CA ALA A 7 6.290 4.247 3.742 1.00 0.00 C ATOM 87 C ALA A 7 5.255 3.329 4.331 1.00 0.00 C ATOM 88 O ALA A 7 4.941 3.404 5.515 1.00 0.00 O ATOM 89 CB ALA A 7 5.686 5.667 3.769 1.00 0.00 C ATOM 0 H ALA A 7 6.090 4.363 1.686 1.00 0.00 H new ATOM 0 HA ALA A 7 7.221 4.219 4.308 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.460 5.947 4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.401 6.375 3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.770 5.684 3.179 1.00 0.00 H new ATOM 95 N CYS A 8 4.679 2.459 3.488 1.00 0.00 N ATOM 96 CA CYS A 8 3.509 1.695 3.825 1.00 0.00 C ATOM 97 C CYS A 8 3.865 0.448 4.577 1.00 0.00 C ATOM 98 O CYS A 8 3.023 -0.143 5.252 1.00 0.00 O ATOM 99 CB CYS A 8 2.761 1.293 2.545 1.00 0.00 C ATOM 100 SG CYS A 8 2.256 2.761 1.611 1.00 0.00 S ATOM 0 H CYS A 8 5.030 2.277 2.548 1.00 0.00 H new ATOM 0 HA CYS A 8 2.879 2.322 4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.401 0.664 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.884 0.699 2.802 1.00 0.00 H new ATOM 105 N GLY A 9 5.123 -0.021 4.467 1.00 0.00 N ATOM 106 CA GLY A 9 5.566 -1.189 5.194 1.00 0.00 C ATOM 107 C GLY A 9 4.931 -2.397 4.580 1.00 0.00 C ATOM 108 O GLY A 9 5.130 -2.662 3.398 1.00 0.00 O ATOM 0 H GLY A 9 5.838 0.403 3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.652 -1.270 5.155 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.290 -1.109 6.245 1.00 0.00 H new ATOM 112 N LYS A 10 4.097 -3.132 5.355 1.00 0.00 N ATOM 113 CA LYS A 10 3.444 -4.331 4.883 1.00 0.00 C ATOM 114 C LYS A 10 2.021 -4.035 4.525 1.00 0.00 C ATOM 115 O LYS A 10 1.235 -4.937 4.243 1.00 0.00 O ATOM 116 CB LYS A 10 3.513 -5.495 5.903 1.00 0.00 C ATOM 117 CG LYS A 10 2.989 -5.154 7.310 1.00 0.00 C ATOM 118 CD LYS A 10 3.022 -6.349 8.283 1.00 0.00 C ATOM 119 CE LYS A 10 4.441 -6.821 8.640 1.00 0.00 C ATOM 120 NZ LYS A 10 4.407 -7.942 9.611 1.00 0.00 N ATOM 0 H LYS A 10 3.872 -2.893 6.321 1.00 0.00 H new ATOM 0 HA LYS A 10 3.984 -4.660 3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.941 -6.336 5.512 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.548 -5.825 5.987 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.585 -4.341 7.724 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.965 -4.789 7.229 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.500 -6.074 9.199 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.473 -7.181 7.841 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.960 -7.136 7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.008 -5.990 9.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.379 -8.239 9.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.932 -7.632 10.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.886 -8.742 9.199 1.00 0.00 H new ATOM 134 N TYR A 11 1.686 -2.736 4.467 1.00 0.00 N ATOM 135 CA TYR A 11 0.402 -2.269 3.982 1.00 0.00 C ATOM 136 C TYR A 11 0.576 -1.893 2.541 1.00 0.00 C ATOM 137 O TYR A 11 -0.380 -1.488 1.876 1.00 0.00 O ATOM 138 CB TYR A 11 -0.147 -1.023 4.720 1.00 0.00 C ATOM 139 CG TYR A 11 -0.454 -1.370 6.149 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.499 -2.261 6.446 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.278 -0.803 7.208 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.805 -2.585 7.774 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.029 -1.119 8.538 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.072 -2.013 8.821 1.00 0.00 C ATOM 145 OH TYR A 11 -1.395 -2.333 10.158 1.00 0.00 O ATOM 0 H TYR A 11 2.311 -1.985 4.760 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.311 -3.077 4.147 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.584 -0.215 4.682 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.047 -0.662 4.223 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.072 -2.700 5.643 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.085 -0.117 6.994 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.606 -3.276 7.990 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.536 -0.675 9.344 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.792 -1.854 10.764 1.00 0.00 H new ATOM 155 N TYR A 12 1.825 -2.047 2.038 1.00 0.00 N ATOM 156 CA TYR A 12 2.257 -1.801 0.686 1.00 0.00 C ATOM 157 C TYR A 12 1.461 -2.717 -0.212 1.00 0.00 C ATOM 158 O TYR A 12 1.671 -3.927 -0.231 1.00 0.00 O ATOM 159 CB TYR A 12 3.789 -2.054 0.559 1.00 0.00 C ATOM 160 CG TYR A 12 4.275 -1.993 -0.859 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.366 -0.774 -1.549 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.549 -3.189 -1.536 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.671 -0.756 -2.917 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.854 -3.177 -2.897 1.00 0.00 C ATOM 165 CZ TYR A 12 4.885 -1.966 -3.596 1.00 0.00 C ATOM 166 OH TYR A 12 5.019 -1.997 -5.000 1.00 0.00 O ATOM 0 H TYR A 12 2.593 -2.370 2.627 1.00 0.00 H new ATOM 0 HA TYR A 12 2.085 -0.764 0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.325 -1.314 1.154 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.027 -3.032 0.977 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.200 0.155 -1.023 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.524 -4.126 -1.000 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.741 0.183 -3.446 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.066 -4.103 -3.411 1.00 0.00 H new ATOM 0 HH TYR A 12 4.584 -2.802 -5.352 1.00 0.00 H new ATOM 176 N SER A 13 0.478 -2.143 -0.937 1.00 0.00 N ATOM 177 CA SER A 13 -0.642 -2.908 -1.434 1.00 0.00 C ATOM 178 C SER A 13 -0.473 -3.238 -2.887 1.00 0.00 C ATOM 179 O SER A 13 -1.381 -3.754 -3.537 1.00 0.00 O ATOM 180 CB SER A 13 -1.989 -2.161 -1.198 1.00 0.00 C ATOM 181 OG SER A 13 -1.844 -1.055 -0.298 1.00 0.00 O ATOM 0 H SER A 13 0.454 -1.153 -1.181 1.00 0.00 H new ATOM 0 HA SER A 13 -0.670 -3.842 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.376 -1.803 -2.152 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.724 -2.859 -0.798 1.00 0.00 H new ATOM 0 HG SER A 13 -1.550 -1.382 0.578 1.00 0.00 H new ATOM 187 N CYS A 14 0.730 -2.957 -3.411 1.00 0.00 N ATOM 188 CA CYS A 14 1.081 -3.159 -4.797 1.00 0.00 C ATOM 189 C CYS A 14 2.227 -4.191 -4.834 1.00 0.00 C ATOM 190 O CYS A 14 3.282 -3.942 -5.435 1.00 0.00 O ATOM 191 CB CYS A 14 1.574 -1.872 -5.515 1.00 0.00 C ATOM 192 SG CYS A 14 0.291 -0.599 -5.730 1.00 0.00 S ATOM 0 H CYS A 14 1.495 -2.574 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 14 0.182 -3.488 -5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.401 -1.446 -4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.968 -2.144 -6.494 1.00 0.00 H new