USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 64 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 1 GLY N :NH3+ 177:sc= 1.03 (180deg=0.36) USER MOD Set 1.2: B 18 SER OG : rot -20:sc= 1.01 USER MOD Single : A 5 HIS : no HE2:sc= -0.462! C(o=-0.46!,f=-7.5!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 0.691 2.214 0.934 1.00 0.00 N ATOM 100 CA SER B 18 1.000 1.627 -0.356 1.00 0.00 C ATOM 101 C SER B 18 0.020 0.506 -0.671 1.00 0.00 C ATOM 102 O SER B 18 -1.004 0.372 -0.002 1.00 0.00 O ATOM 103 CB SER B 18 2.437 1.110 -0.354 1.00 0.00 C ATOM 104 OG SER B 18 2.754 0.507 0.888 1.00 0.00 O ATOM 0 HA SER B 18 0.905 2.387 -1.131 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.569 0.387 -1.159 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.124 1.933 -0.550 1.00 0.00 H new ATOM 0 HG SER B 18 2.128 0.822 1.574 1.00 0.00 H new ATOM 110 N PHE B 19 0.324 -0.283 -1.691 1.00 0.00 N ATOM 111 CA PHE B 19 -0.543 -1.382 -2.102 1.00 0.00 C ATOM 112 C PHE B 19 0.281 -2.599 -2.497 1.00 0.00 C ATOM 113 O PHE B 19 1.513 -2.543 -2.549 1.00 0.00 O ATOM 114 CB PHE B 19 -1.424 -0.973 -3.296 1.00 0.00 C ATOM 115 CG PHE B 19 -2.372 0.166 -3.031 1.00 0.00 C ATOM 116 CD1 PHE B 19 -1.931 1.481 -3.054 1.00 0.00 C ATOM 117 CD2 PHE B 19 -3.707 -0.081 -2.759 1.00 0.00 C ATOM 118 CE1 PHE B 19 -2.803 2.524 -2.811 1.00 0.00 C ATOM 119 CE2 PHE B 19 -4.584 0.958 -2.515 1.00 0.00 C ATOM 120 CZ PHE B 19 -4.131 2.262 -2.541 1.00 0.00 C ATOM 0 H PHE B 19 1.169 -0.183 -2.253 1.00 0.00 H new ATOM 0 HA PHE B 19 -1.179 -1.629 -1.252 1.00 0.00 H new ATOM 0 HB2 PHE B 19 -0.776 -0.699 -4.129 1.00 0.00 H new ATOM 0 HB3 PHE B 19 -2.003 -1.840 -3.614 1.00 0.00 H new ATOM 0 HD1 PHE B 19 -0.893 1.692 -3.265 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -4.067 -1.099 -2.737 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -2.446 3.543 -2.832 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -5.623 0.751 -2.304 1.00 0.00 H new ATOM 0 HZ PHE B 19 -4.815 3.076 -2.350 1.00 0.00 H new ATOM 130 N TYR B 20 -0.416 -3.688 -2.780 1.00 0.00 N ATOM 131 CA TYR B 20 0.204 -4.938 -3.195 1.00 0.00 C ATOM 132 C TYR B 20 -0.837 -5.833 -3.836 1.00 0.00 C ATOM 133 O TYR B 20 -2.039 -5.602 -3.685 1.00 0.00 O ATOM 134 CB TYR B 20 0.872 -5.671 -2.025 1.00 0.00 C ATOM 135 CG TYR B 20 -0.074 -6.112 -0.924 1.00 0.00 C ATOM 136 CD1 TYR B 20 -0.714 -7.346 -0.977 1.00 0.00 C ATOM 137 CD2 TYR B 20 -0.322 -5.296 0.168 1.00 0.00 C ATOM 138 CE1 TYR B 20 -1.571 -7.749 0.029 1.00 0.00 C ATOM 139 CE2 TYR B 20 -1.178 -5.690 1.178 1.00 0.00 C ATOM 140 CZ TYR B 20 -1.799 -6.917 1.104 1.00 0.00 C ATOM 141 OH TYR B 20 -2.650 -7.314 2.109 1.00 0.00 O ATOM 0 H TYR B 20 -1.434 -3.731 -2.728 1.00 0.00 H new ATOM 0 HA TYR B 20 0.985 -4.696 -3.916 1.00 0.00 H new ATOM 0 HB2 TYR B 20 1.389 -6.549 -2.413 1.00 0.00 H new ATOM 0 HB3 TYR B 20 1.631 -5.019 -1.592 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -0.538 -8.000 -1.818 1.00 0.00 H new ATOM 0 HD2 TYR B 20 0.163 -4.333 0.231 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -2.060 -8.711 -0.027 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -1.359 -5.040 2.021 1.00 0.00 H new ATOM 0 HH TYR B 20 -2.699 -6.613 2.792 1.00 0.00 H new ATOM 151 N GLY B 21 -0.366 -6.838 -4.551 1.00 0.00 N ATOM 152 CA GLY B 21 -1.260 -7.765 -5.221 1.00 0.00 C ATOM 153 C GLY B 21 -2.166 -7.068 -6.215 1.00 0.00 C ATOM 154 O GLY B 21 -3.350 -7.437 -6.310 1.00 0.00 O ATOM 155 OXT GLY B 21 -1.701 -6.127 -6.892 1.00 0.00 O ATOM 0 H GLY B 21 0.626 -7.033 -4.683 1.00 0.00 H new ATOM 0 HA2 GLY B 21 -0.673 -8.524 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -1.868 -8.282 -4.478 1.00 0.00 H new ATOM 160 N GLY A 1 3.201 -2.258 -0.074 1.00 0.00 N ATOM 161 CA GLY A 1 4.612 -2.151 -0.396 1.00 0.00 C ATOM 162 C GLY A 1 4.874 -1.186 -1.535 1.00 0.00 C ATOM 163 O GLY A 1 5.845 -0.432 -1.512 1.00 0.00 O ATOM 0 H1 GLY A 1 3.069 -2.967 0.676 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.849 -1.336 0.255 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.673 -2.548 -0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.159 -1.823 0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.997 -3.136 -0.662 1.00 0.00 H new ATOM 167 N GLY A 2 4.008 -1.213 -2.536 1.00 0.00 N ATOM 168 CA GLY A 2 4.161 -0.342 -3.682 1.00 0.00 C ATOM 169 C GLY A 2 2.905 -0.299 -4.505 1.00 0.00 C ATOM 170 O GLY A 2 1.824 -0.029 -3.986 1.00 0.00 O ATOM 0 H GLY A 2 3.195 -1.828 -2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.413 0.664 -3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.990 -0.690 -4.298 1.00 0.00 H new ATOM 174 N ALA A 3 3.047 -0.580 -5.779 1.00 0.00 N ATOM 175 CA ALA A 3 1.913 -0.604 -6.687 1.00 0.00 C ATOM 176 C ALA A 3 1.198 -1.945 -6.577 1.00 0.00 C ATOM 177 O ALA A 3 1.844 -2.991 -6.525 1.00 0.00 O ATOM 178 CB ALA A 3 2.369 -0.354 -8.117 1.00 0.00 C ATOM 0 H ALA A 3 3.942 -0.797 -6.217 1.00 0.00 H new ATOM 0 HA ALA A 3 1.219 0.190 -6.411 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.506 -0.376 -8.783 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.852 0.621 -8.180 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.076 -1.128 -8.414 1.00 0.00 H new ATOM 184 N GLY A 4 -0.125 -1.915 -6.529 1.00 0.00 N ATOM 185 CA GLY A 4 -0.885 -3.143 -6.417 1.00 0.00 C ATOM 186 C GLY A 4 -2.375 -2.889 -6.365 1.00 0.00 C ATOM 187 O GLY A 4 -2.882 -2.007 -7.060 1.00 0.00 O ATOM 0 H GLY A 4 -0.686 -1.064 -6.566 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.657 -3.788 -7.266 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.578 -3.678 -5.518 1.00 0.00 H new ATOM 191 N HIS A 5 -3.082 -3.657 -5.545 1.00 0.00 N ATOM 192 CA HIS A 5 -4.526 -3.503 -5.416 1.00 0.00 C ATOM 193 C HIS A 5 -4.935 -3.399 -3.952 1.00 0.00 C ATOM 194 O HIS A 5 -5.730 -2.537 -3.582 1.00 0.00 O ATOM 195 CB HIS A 5 -5.269 -4.671 -6.077 1.00 0.00 C ATOM 196 CG HIS A 5 -5.038 -4.788 -7.554 1.00 0.00 C ATOM 197 ND1 HIS A 5 -3.874 -5.283 -8.100 1.00 0.00 N ATOM 198 CD2 HIS A 5 -5.825 -4.452 -8.602 1.00 0.00 C ATOM 199 CE1 HIS A 5 -3.950 -5.244 -9.413 1.00 0.00 C ATOM 200 NE2 HIS A 5 -5.125 -4.745 -9.747 1.00 0.00 N ATOM 0 H HIS A 5 -2.681 -4.391 -4.961 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.801 -2.580 -5.926 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.962 -5.600 -5.598 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.338 -4.557 -5.895 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -3.075 -5.627 -7.568 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.818 -4.032 -8.548 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -3.182 -5.566 -10.100 1.00 0.00 H new ATOM 209 N VAL A 6 -4.391 -4.278 -3.122 1.00 0.00 N ATOM 210 CA VAL A 6 -4.705 -4.275 -1.700 1.00 0.00 C ATOM 211 C VAL A 6 -3.770 -3.325 -0.958 1.00 0.00 C ATOM 212 O VAL A 6 -2.553 -3.429 -1.082 1.00 0.00 O ATOM 213 CB VAL A 6 -4.590 -5.691 -1.093 1.00 0.00 C ATOM 214 CG1 VAL A 6 -5.107 -5.711 0.338 1.00 0.00 C ATOM 215 CG2 VAL A 6 -5.335 -6.706 -1.948 1.00 0.00 C ATOM 0 H VAL A 6 -3.731 -5.001 -3.408 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.735 -3.937 -1.589 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.536 -5.967 -1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.016 -6.719 0.744 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.522 -5.021 0.946 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.154 -5.408 0.351 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.241 -7.696 -1.502 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.388 -6.432 -2.003 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.910 -6.718 -2.952 1.00 0.00 H new ATOM 225 N PRO A 7 -4.323 -2.375 -0.193 1.00 0.00 N ATOM 226 CA PRO A 7 -3.526 -1.397 0.554 1.00 0.00 C ATOM 227 C PRO A 7 -2.730 -2.021 1.701 1.00 0.00 C ATOM 228 O PRO A 7 -3.239 -2.865 2.441 1.00 0.00 O ATOM 229 CB PRO A 7 -4.571 -0.421 1.101 1.00 0.00 C ATOM 230 CG PRO A 7 -5.842 -1.198 1.138 1.00 0.00 C ATOM 231 CD PRO A 7 -5.771 -2.166 -0.010 1.00 0.00 C ATOM 0 HA PRO A 7 -2.774 -0.931 -0.083 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.297 -0.065 2.094 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.664 0.457 0.462 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.950 -1.725 2.086 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.705 -0.539 1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.286 -3.099 0.219 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.235 -1.758 -0.908 1.00 0.00 H new