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+ -178:sc= 0.851 (180deg=0.527) USER MOD Set 1.2: B 18 SER OG : rot -15:sc= 0.941 USER MOD Single : A 5 HIS : no HE2:sc= -0.55! C(o=-0.55!,f=-7.8!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 0.633 0.677 3.549 1.00 0.00 N ATOM 100 CA SER B 18 1.656 -0.209 3.025 1.00 0.00 C ATOM 101 C SER B 18 1.202 -0.864 1.718 1.00 0.00 C ATOM 102 O SER B 18 0.235 -0.420 1.097 1.00 0.00 O ATOM 103 CB SER B 18 1.991 -1.253 4.084 1.00 0.00 C ATOM 104 OG SER B 18 0.845 -1.559 4.861 1.00 0.00 O ATOM 0 HA SER B 18 2.552 0.367 2.793 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.365 -2.158 3.605 1.00 0.00 H new ATOM 0 HB3 SER B 18 2.787 -0.882 4.730 1.00 0.00 H new ATOM 0 HG SER B 18 0.159 -0.875 4.715 1.00 0.00 H new ATOM 110 N PHE B 19 1.910 -1.902 1.293 1.00 0.00 N ATOM 111 CA PHE B 19 1.585 -2.587 0.046 1.00 0.00 C ATOM 112 C PHE B 19 1.624 -4.098 0.224 1.00 0.00 C ATOM 113 O PHE B 19 1.921 -4.606 1.309 1.00 0.00 O ATOM 114 CB PHE B 19 2.583 -2.207 -1.062 1.00 0.00 C ATOM 115 CG PHE B 19 2.778 -0.728 -1.273 1.00 0.00 C ATOM 116 CD1 PHE B 19 3.591 0.010 -0.427 1.00 0.00 C ATOM 117 CD2 PHE B 19 2.153 -0.080 -2.325 1.00 0.00 C ATOM 118 CE1 PHE B 19 3.775 1.364 -0.626 1.00 0.00 C ATOM 119 CE2 PHE B 19 2.332 1.275 -2.528 1.00 0.00 C ATOM 120 CZ PHE B 19 3.143 1.998 -1.677 1.00 0.00 C ATOM 0 H PHE B 19 2.712 -2.289 1.791 1.00 0.00 H new ATOM 0 HA PHE B 19 0.579 -2.277 -0.236 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.549 -2.654 -0.827 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.246 -2.650 -1.999 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.087 -0.480 0.398 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.518 -0.640 -2.995 1.00 0.00 H new ATOM 0 HE1 PHE B 19 4.413 1.926 0.040 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.838 1.768 -3.352 1.00 0.00 H new ATOM 0 HZ PHE B 19 3.283 3.057 -1.833 1.00 0.00 H new ATOM 130 N TYR B 20 1.343 -4.791 -0.867 1.00 0.00 N ATOM 131 CA TYR B 20 1.361 -6.246 -0.914 1.00 0.00 C ATOM 132 C TYR B 20 1.498 -6.705 -2.357 1.00 0.00 C ATOM 133 O TYR B 20 1.291 -5.914 -3.283 1.00 0.00 O ATOM 134 CB TYR B 20 0.114 -6.877 -0.263 1.00 0.00 C ATOM 135 CG TYR B 20 -1.231 -6.363 -0.759 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.530 -6.285 -2.114 1.00 0.00 C ATOM 137 CD2 TYR B 20 -2.208 -5.968 0.144 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.757 -5.825 -2.551 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.437 -5.506 -0.285 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.706 -5.436 -1.633 1.00 0.00 C ATOM 141 OH TYR B 20 -4.928 -4.976 -2.066 1.00 0.00 O ATOM 0 H TYR B 20 1.093 -4.356 -1.755 1.00 0.00 H new ATOM 0 HA TYR B 20 2.219 -6.584 -0.333 1.00 0.00 H new ATOM 0 HB2 TYR B 20 0.151 -7.954 -0.424 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.168 -6.714 0.813 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -0.789 -6.590 -2.839 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -2.003 -6.023 1.203 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -2.971 -5.771 -3.608 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -4.183 -5.201 0.434 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.483 -4.744 -1.292 1.00 0.00 H new ATOM 151 N GLY B 21 1.858 -7.966 -2.536 1.00 0.00 N ATOM 152 CA GLY B 21 2.028 -8.515 -3.869 1.00 0.00 C ATOM 153 C GLY B 21 3.080 -7.773 -4.669 1.00 0.00 C ATOM 154 O GLY B 21 2.867 -7.543 -5.872 1.00 0.00 O ATOM 155 OXT GLY B 21 4.119 -7.396 -4.088 1.00 0.00 O ATOM 0 H GLY B 21 2.037 -8.625 -1.778 1.00 0.00 H new ATOM 0 HA2 GLY B 21 2.307 -9.566 -3.793 1.00 0.00 H new ATOM 0 HA3 GLY B 21 1.077 -8.475 -4.400 1.00 0.00 H new ATOM 160 N GLY A 1 0.172 -4.274 3.677 1.00 0.00 N ATOM 161 CA GLY A 1 0.708 -4.908 4.864 1.00 0.00 C ATOM 162 C GLY A 1 2.163 -4.559 5.085 1.00 0.00 C ATOM 163 O GLY A 1 2.596 -4.353 6.216 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.836 -4.512 3.581 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.278 -3.242 3.756 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.688 -4.612 2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.126 -4.602 5.733 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.604 -5.989 4.776 1.00 0.00 H new ATOM 167 N GLY A 2 2.916 -4.485 3.998 1.00 0.00 N ATOM 168 CA GLY A 2 4.323 -4.159 4.084 1.00 0.00 C ATOM 169 C GLY A 2 4.895 -3.863 2.726 1.00 0.00 C ATOM 170 O GLY A 2 4.334 -3.070 1.968 1.00 0.00 O ATOM 0 H GLY A 2 2.574 -4.646 3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.460 -3.296 4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.865 -4.989 4.537 1.00 0.00 H new ATOM 174 N ALA A 3 5.995 -4.511 2.415 1.00 0.00 N ATOM 175 CA ALA A 3 6.640 -4.343 1.125 1.00 0.00 C ATOM 176 C ALA A 3 5.861 -5.105 0.061 1.00 0.00 C ATOM 177 O ALA A 3 5.467 -6.251 0.278 1.00 0.00 O ATOM 178 CB ALA A 3 8.083 -4.823 1.184 1.00 0.00 C ATOM 0 H ALA A 3 6.467 -5.164 3.040 1.00 0.00 H new ATOM 0 HA ALA A 3 6.649 -3.284 0.865 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.551 -4.690 0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.628 -4.245 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.105 -5.878 1.456 1.00 0.00 H new ATOM 184 N GLY A 4 5.630 -4.470 -1.075 1.00 0.00 N ATOM 185 CA GLY A 4 4.892 -5.112 -2.141 1.00 0.00 C ATOM 186 C GLY A 4 4.759 -4.220 -3.353 1.00 0.00 C ATOM 187 O GLY A 4 5.693 -3.493 -3.697 1.00 0.00 O ATOM 0 H GLY A 4 5.940 -3.520 -1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.395 -6.037 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.900 -5.386 -1.782 1.00 0.00 H new ATOM 191 N HIS A 5 3.607 -4.269 -4.007 1.00 0.00 N ATOM 192 CA HIS A 5 3.375 -3.453 -5.192 1.00 0.00 C ATOM 193 C HIS A 5 2.025 -2.750 -5.119 1.00 0.00 C ATOM 194 O HIS A 5 1.921 -1.562 -5.416 1.00 0.00 O ATOM 195 CB HIS A 5 3.445 -4.300 -6.470 1.00 0.00 C ATOM 196 CG HIS A 5 4.786 -4.925 -6.719 1.00 0.00 C ATOM 197 ND1 HIS A 5 5.248 -6.023 -6.028 1.00 0.00 N ATOM 198 CD2 HIS A 5 5.775 -4.585 -7.578 1.00 0.00 C ATOM 199 CE1 HIS A 5 6.458 -6.330 -6.444 1.00 0.00 C ATOM 200 NE2 HIS A 5 6.805 -5.474 -7.387 1.00 0.00 N ATOM 0 H HIS A 5 2.821 -4.862 -3.739 1.00 0.00 H new ATOM 0 HA HIS A 5 4.163 -2.701 -5.225 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.694 -5.088 -6.412 1.00 0.00 H new ATOM 0 HB3 HIS A 5 3.184 -3.673 -7.323 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.731 -6.522 -5.304 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.758 -3.767 -8.283 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.065 -7.144 -6.076 1.00 0.00 H new ATOM 209 N VAL A 6 0.993 -3.484 -4.727 1.00 0.00 N ATOM 210 CA VAL A 6 -0.344 -2.915 -4.626 1.00 0.00 C ATOM 211 C VAL A 6 -0.600 -2.405 -3.210 1.00 0.00 C ATOM 212 O VAL A 6 -0.412 -3.138 -2.241 1.00 0.00 O ATOM 213 CB VAL A 6 -1.424 -3.950 -5.009 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.804 -3.310 -5.049 1.00 0.00 C ATOM 215 CG2 VAL A 6 -1.094 -4.598 -6.345 1.00 0.00 C ATOM 0 H VAL A 6 1.055 -4.470 -4.475 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.402 -2.081 -5.326 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.435 -4.726 -4.243 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.546 -4.061 -5.321 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.044 -2.902 -4.067 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.812 -2.508 -5.787 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.866 -5.324 -6.598 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.048 -3.832 -7.119 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.130 -5.102 -6.277 1.00 0.00 H new ATOM 225 N PRO A 7 -1.022 -1.137 -3.071 1.00 0.00 N ATOM 226 CA PRO A 7 -1.296 -0.526 -1.765 1.00 0.00 C ATOM 227 C PRO A 7 -2.431 -1.222 -1.020 1.00 0.00 C ATOM 228 O PRO A 7 -3.420 -1.644 -1.624 1.00 0.00 O ATOM 229 CB PRO A 7 -1.692 0.917 -2.106 1.00 0.00 C ATOM 230 CG PRO A 7 -1.199 1.143 -3.495 1.00 0.00 C ATOM 231 CD PRO A 7 -1.255 -0.194 -4.175 1.00 0.00 C ATOM 0 HA PRO A 7 -0.432 -0.598 -1.104 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.772 1.053 -2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.242 1.624 -1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.820 1.872 -4.016 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.182 1.536 -3.489 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.220 -0.363 -4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.494 -0.285 -4.950 1.00 0.00 H new