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+ -171:sc= 1.11 (180deg=-0.13) USER MOD Set 1.2: B 18 SER OG : rot -30:sc= 1.55 USER MOD Single : A 5 HIS : no HE2:sc= -0.704! C(o=-0.7!,f=-7.4!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 2.435 0.563 0.375 1.00 0.00 N ATOM 100 CA SER B 18 3.167 -0.695 0.390 1.00 0.00 C ATOM 101 C SER B 18 2.343 -1.801 -0.264 1.00 0.00 C ATOM 102 O SER B 18 1.308 -1.529 -0.877 1.00 0.00 O ATOM 103 CB SER B 18 3.538 -1.068 1.825 1.00 0.00 C ATOM 104 OG SER B 18 2.495 -0.726 2.723 1.00 0.00 O ATOM 0 HA SER B 18 4.086 -0.575 -0.184 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.740 -2.137 1.886 1.00 0.00 H new ATOM 0 HB3 SER B 18 4.455 -0.553 2.113 1.00 0.00 H new ATOM 0 HG SER B 18 2.012 0.055 2.381 1.00 0.00 H new ATOM 110 N PHE B 19 2.806 -3.041 -0.146 1.00 0.00 N ATOM 111 CA PHE B 19 2.117 -4.181 -0.744 1.00 0.00 C ATOM 112 C PHE B 19 2.101 -5.370 0.210 1.00 0.00 C ATOM 113 O PHE B 19 2.741 -5.346 1.262 1.00 0.00 O ATOM 114 CB PHE B 19 2.804 -4.611 -2.054 1.00 0.00 C ATOM 115 CG PHE B 19 2.874 -3.547 -3.120 1.00 0.00 C ATOM 116 CD1 PHE B 19 3.801 -2.518 -3.042 1.00 0.00 C ATOM 117 CD2 PHE B 19 2.024 -3.592 -4.213 1.00 0.00 C ATOM 118 CE1 PHE B 19 3.872 -1.552 -4.027 1.00 0.00 C ATOM 119 CE2 PHE B 19 2.092 -2.630 -5.203 1.00 0.00 C ATOM 120 CZ PHE B 19 3.016 -1.609 -5.109 1.00 0.00 C ATOM 0 H PHE B 19 3.658 -3.283 0.360 1.00 0.00 H new ATOM 0 HA PHE B 19 1.094 -3.867 -0.952 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.817 -4.939 -1.823 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.274 -5.473 -2.458 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.476 -2.471 -2.200 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.299 -4.389 -4.292 1.00 0.00 H new ATOM 0 HE1 PHE B 19 4.596 -0.754 -3.951 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.423 -2.677 -6.049 1.00 0.00 H new ATOM 0 HZ PHE B 19 3.069 -0.856 -5.881 1.00 0.00 H new ATOM 130 N TYR B 20 1.371 -6.405 -0.177 1.00 0.00 N ATOM 131 CA TYR B 20 1.269 -7.628 0.609 1.00 0.00 C ATOM 132 C TYR B 20 0.912 -8.793 -0.293 1.00 0.00 C ATOM 133 O TYR B 20 0.464 -8.594 -1.425 1.00 0.00 O ATOM 134 CB TYR B 20 0.236 -7.510 1.736 1.00 0.00 C ATOM 135 CG TYR B 20 -1.197 -7.320 1.275 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.990 -8.408 0.922 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.764 -6.056 1.214 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.300 -8.236 0.518 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.073 -5.876 0.814 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.836 -6.968 0.466 1.00 0.00 C ATOM 141 OH TYR B 20 -5.139 -6.790 0.067 1.00 0.00 O ATOM 0 H TYR B 20 0.833 -6.422 -1.043 1.00 0.00 H new ATOM 0 HA TYR B 20 2.241 -7.799 1.072 1.00 0.00 H new ATOM 0 HB2 TYR B 20 0.288 -8.408 2.351 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.511 -6.670 2.374 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.574 -9.404 0.965 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.170 -5.196 1.485 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.901 -9.091 0.244 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.497 -4.883 0.774 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.360 -5.835 0.087 1.00 0.00 H new ATOM 151 N GLY B 21 1.119 -9.993 0.215 1.00 0.00 N ATOM 152 CA GLY B 21 0.821 -11.193 -0.546 1.00 0.00 C ATOM 153 C GLY B 21 1.600 -11.257 -1.844 1.00 0.00 C ATOM 154 O GLY B 21 1.014 -11.617 -2.880 1.00 0.00 O ATOM 155 OXT GLY B 21 2.802 -10.922 -1.838 1.00 0.00 O ATOM 0 H GLY B 21 1.491 -10.164 1.149 1.00 0.00 H new ATOM 0 HA2 GLY B 21 1.052 -12.071 0.058 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.247 -11.228 -0.763 1.00 0.00 H new ATOM 160 N GLY A 1 1.446 -3.021 3.698 1.00 0.00 N ATOM 161 CA GLY A 1 2.054 -3.545 4.901 1.00 0.00 C ATOM 162 C GLY A 1 3.556 -3.672 4.756 1.00 0.00 C ATOM 163 O GLY A 1 4.304 -3.407 5.694 1.00 0.00 O ATOM 0 H1 GLY A 1 0.446 -2.804 3.881 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.941 -2.154 3.408 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.513 -3.728 2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.823 -2.890 5.741 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.626 -4.521 5.130 1.00 0.00 H new ATOM 167 N GLY A 2 3.993 -4.080 3.572 1.00 0.00 N ATOM 168 CA GLY A 2 5.407 -4.243 3.312 1.00 0.00 C ATOM 169 C GLY A 2 5.661 -4.624 1.877 1.00 0.00 C ATOM 170 O GLY A 2 5.159 -3.979 0.955 1.00 0.00 O ATOM 0 H GLY A 2 3.387 -4.302 2.782 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.930 -3.315 3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.814 -5.010 3.971 1.00 0.00 H new ATOM 174 N ALA A 3 6.418 -5.682 1.695 1.00 0.00 N ATOM 175 CA ALA A 3 6.722 -6.186 0.367 1.00 0.00 C ATOM 176 C ALA A 3 5.718 -7.270 -0.005 1.00 0.00 C ATOM 177 O ALA A 3 5.425 -8.148 0.805 1.00 0.00 O ATOM 178 CB ALA A 3 8.143 -6.727 0.312 1.00 0.00 C ATOM 0 H ALA A 3 6.840 -6.217 2.454 1.00 0.00 H new ATOM 0 HA ALA A 3 6.648 -5.370 -0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.352 -7.100 -0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.845 -5.930 0.556 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.251 -7.539 1.031 1.00 0.00 H new ATOM 184 N GLY A 4 5.188 -7.205 -1.217 1.00 0.00 N ATOM 185 CA GLY A 4 4.221 -8.193 -1.647 1.00 0.00 C ATOM 186 C GLY A 4 3.790 -7.990 -3.082 1.00 0.00 C ATOM 187 O GLY A 4 4.611 -7.661 -3.939 1.00 0.00 O ATOM 0 H GLY A 4 5.409 -6.488 -1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.649 -9.189 -1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.347 -8.148 -0.998 1.00 0.00 H new ATOM 191 N HIS A 5 2.506 -8.188 -3.352 1.00 0.00 N ATOM 192 CA HIS A 5 1.979 -8.029 -4.703 1.00 0.00 C ATOM 193 C HIS A 5 0.756 -7.120 -4.715 1.00 0.00 C ATOM 194 O HIS A 5 0.635 -6.247 -5.571 1.00 0.00 O ATOM 195 CB HIS A 5 1.618 -9.388 -5.317 1.00 0.00 C ATOM 196 CG HIS A 5 2.783 -10.321 -5.466 1.00 0.00 C ATOM 197 ND1 HIS A 5 3.346 -11.003 -4.410 1.00 0.00 N ATOM 198 CD2 HIS A 5 3.504 -10.668 -6.557 1.00 0.00 C ATOM 199 CE1 HIS A 5 4.361 -11.723 -4.839 1.00 0.00 C ATOM 200 NE2 HIS A 5 4.481 -11.540 -6.141 1.00 0.00 N ATOM 0 H HIS A 5 1.811 -8.458 -2.656 1.00 0.00 H new ATOM 0 HA HIS A 5 2.763 -7.568 -5.303 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.861 -9.866 -4.696 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.170 -9.224 -6.297 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.025 -10.957 -3.443 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.342 -10.323 -7.568 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.989 -12.356 -4.229 1.00 0.00 H new ATOM 209 N VAL A 6 -0.148 -7.325 -3.766 1.00 0.00 N ATOM 210 CA VAL A 6 -1.354 -6.513 -3.681 1.00 0.00 C ATOM 211 C VAL A 6 -1.068 -5.234 -2.901 1.00 0.00 C ATOM 212 O VAL A 6 -0.580 -5.288 -1.774 1.00 0.00 O ATOM 213 CB VAL A 6 -2.510 -7.281 -3.003 1.00 0.00 C ATOM 214 CG1 VAL A 6 -3.809 -6.493 -3.093 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.675 -8.661 -3.623 1.00 0.00 C ATOM 0 H VAL A 6 -0.069 -8.044 -3.047 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.659 -6.267 -4.698 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.262 -7.407 -1.949 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.609 -7.053 -2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.687 -5.531 -2.595 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.063 -6.329 -4.140 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.494 -9.185 -3.131 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.896 -8.559 -4.685 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.753 -9.229 -3.497 1.00 0.00 H new ATOM 225 N PRO A 7 -1.344 -4.067 -3.496 1.00 0.00 N ATOM 226 CA PRO A 7 -1.091 -2.776 -2.850 1.00 0.00 C ATOM 227 C PRO A 7 -2.005 -2.511 -1.654 1.00 0.00 C ATOM 228 O PRO A 7 -3.230 -2.515 -1.773 1.00 0.00 O ATOM 229 CB PRO A 7 -1.355 -1.760 -3.964 1.00 0.00 C ATOM 230 CG PRO A 7 -2.265 -2.456 -4.917 1.00 0.00 C ATOM 231 CD PRO A 7 -1.902 -3.912 -4.851 1.00 0.00 C ATOM 0 HA PRO A 7 -0.083 -2.729 -2.437 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.815 -0.854 -3.570 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.428 -1.460 -4.452 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.309 -2.302 -4.643 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.141 -2.069 -5.928 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.773 -4.550 -5.002 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.175 -4.179 -5.618 1.00 0.00 H new