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+ 179:sc= 0.903 (180deg=0.617) USER MOD Set 1.2: B 18 SER OG : rot -31:sc= 0.699 USER MOD Single : A 5 HIS : no HE2:sc= -0.666! C(o=-0.67!,f=-7.4!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 1.525 2.361 -2.364 1.00 0.00 N ATOM 100 CA SER B 18 2.438 1.349 -1.863 1.00 0.00 C ATOM 101 C SER B 18 1.708 0.028 -1.653 1.00 0.00 C ATOM 102 O SER B 18 0.575 -0.137 -2.110 1.00 0.00 O ATOM 103 CB SER B 18 3.079 1.832 -0.561 1.00 0.00 C ATOM 104 OG SER B 18 2.141 2.536 0.237 1.00 0.00 O ATOM 0 HA SER B 18 3.225 1.182 -2.599 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.468 0.979 -0.005 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.927 2.478 -0.787 1.00 0.00 H new ATOM 0 HG SER B 18 1.489 2.983 -0.342 1.00 0.00 H new ATOM 110 N PHE B 19 2.359 -0.913 -0.982 1.00 0.00 N ATOM 111 CA PHE B 19 1.778 -2.227 -0.734 1.00 0.00 C ATOM 112 C PHE B 19 2.044 -2.675 0.696 1.00 0.00 C ATOM 113 O PHE B 19 2.690 -1.969 1.475 1.00 0.00 O ATOM 114 CB PHE B 19 2.364 -3.276 -1.697 1.00 0.00 C ATOM 115 CG PHE B 19 2.177 -2.975 -3.161 1.00 0.00 C ATOM 116 CD1 PHE B 19 2.977 -2.044 -3.806 1.00 0.00 C ATOM 117 CD2 PHE B 19 1.201 -3.631 -3.892 1.00 0.00 C ATOM 118 CE1 PHE B 19 2.805 -1.772 -5.150 1.00 0.00 C ATOM 119 CE2 PHE B 19 1.024 -3.363 -5.236 1.00 0.00 C ATOM 120 CZ PHE B 19 1.827 -2.433 -5.866 1.00 0.00 C ATOM 0 H PHE B 19 3.296 -0.790 -0.597 1.00 0.00 H new ATOM 0 HA PHE B 19 0.703 -2.143 -0.896 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.431 -3.375 -1.496 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.907 -4.241 -1.479 1.00 0.00 H new ATOM 0 HD1 PHE B 19 3.744 -1.525 -3.251 1.00 0.00 H new ATOM 0 HD2 PHE B 19 0.571 -4.361 -3.406 1.00 0.00 H new ATOM 0 HE1 PHE B 19 3.435 -1.044 -5.639 1.00 0.00 H new ATOM 0 HE2 PHE B 19 0.258 -3.881 -5.794 1.00 0.00 H new ATOM 0 HZ PHE B 19 1.690 -2.223 -6.917 1.00 0.00 H new ATOM 130 N TYR B 20 1.544 -3.856 1.016 1.00 0.00 N ATOM 131 CA TYR B 20 1.715 -4.458 2.332 1.00 0.00 C ATOM 132 C TYR B 20 1.381 -5.934 2.265 1.00 0.00 C ATOM 133 O TYR B 20 0.755 -6.391 1.306 1.00 0.00 O ATOM 134 CB TYR B 20 0.849 -3.776 3.397 1.00 0.00 C ATOM 135 CG TYR B 20 -0.647 -3.880 3.166 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.375 -4.962 3.649 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.328 -2.896 2.468 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.737 -5.055 3.441 1.00 0.00 C ATOM 139 CE2 TYR B 20 -2.690 -2.981 2.255 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.390 -4.061 2.744 1.00 0.00 C ATOM 141 OH TYR B 20 -4.746 -4.148 2.535 1.00 0.00 O ATOM 0 H TYR B 20 1.004 -4.430 0.368 1.00 0.00 H new ATOM 0 HA TYR B 20 2.757 -4.324 2.623 1.00 0.00 H new ATOM 0 HB2 TYR B 20 1.083 -4.212 4.368 1.00 0.00 H new ATOM 0 HB3 TYR B 20 1.122 -2.722 3.446 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -0.867 -5.742 4.196 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -0.784 -2.046 2.083 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.288 -5.902 3.822 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.203 -2.204 1.708 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.050 -3.366 2.028 1.00 0.00 H new ATOM 151 N GLY B 21 1.808 -6.664 3.278 1.00 0.00 N ATOM 152 CA GLY B 21 1.558 -8.093 3.332 1.00 0.00 C ATOM 153 C GLY B 21 2.152 -8.823 2.145 1.00 0.00 C ATOM 154 O GLY B 21 1.493 -9.727 1.603 1.00 0.00 O ATOM 155 OXT GLY B 21 3.278 -8.476 1.731 1.00 0.00 O ATOM 0 H GLY B 21 2.328 -6.293 4.073 1.00 0.00 H new ATOM 0 HA2 GLY B 21 1.977 -8.499 4.253 1.00 0.00 H new ATOM 0 HA3 GLY B 21 0.483 -8.271 3.365 1.00 0.00 H new ATOM 160 N GLY A 1 1.761 0.566 2.580 1.00 0.00 N ATOM 161 CA GLY A 1 2.753 1.221 3.408 1.00 0.00 C ATOM 162 C GLY A 1 4.138 1.202 2.797 1.00 0.00 C ATOM 163 O GLY A 1 4.904 2.152 2.957 1.00 0.00 O ATOM 0 H1 GLY A 1 0.837 0.595 3.056 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.694 1.056 1.665 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.038 -0.424 2.423 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.451 2.254 3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.785 0.733 4.382 1.00 0.00 H new ATOM 167 N GLY A 2 4.460 0.116 2.110 1.00 0.00 N ATOM 168 CA GLY A 2 5.761 -0.023 1.490 1.00 0.00 C ATOM 169 C GLY A 2 5.819 -1.249 0.618 1.00 0.00 C ATOM 170 O GLY A 2 4.946 -1.463 -0.221 1.00 0.00 O ATOM 0 H GLY A 2 3.836 -0.679 1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.979 0.862 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.530 -0.085 2.261 1.00 0.00 H new ATOM 174 N ALA A 3 6.831 -2.059 0.830 1.00 0.00 N ATOM 175 CA ALA A 3 6.988 -3.293 0.078 1.00 0.00 C ATOM 176 C ALA A 3 6.019 -4.345 0.607 1.00 0.00 C ATOM 177 O ALA A 3 5.881 -4.510 1.819 1.00 0.00 O ATOM 178 CB ALA A 3 8.423 -3.792 0.162 1.00 0.00 C ATOM 0 H ALA A 3 7.563 -1.888 1.519 1.00 0.00 H new ATOM 0 HA ALA A 3 6.760 -3.100 -0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.521 -4.717 -0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.095 -3.039 -0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.683 -3.978 1.204 1.00 0.00 H new ATOM 184 N GLY A 4 5.345 -5.041 -0.295 1.00 0.00 N ATOM 185 CA GLY A 4 4.397 -6.057 0.115 1.00 0.00 C ATOM 186 C GLY A 4 3.729 -6.722 -1.068 1.00 0.00 C ATOM 187 O GLY A 4 4.372 -6.969 -2.089 1.00 0.00 O ATOM 0 H GLY A 4 5.437 -4.921 -1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.910 -6.811 0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.637 -5.607 0.754 1.00 0.00 H new ATOM 191 N HIS A 5 2.441 -7.015 -0.939 1.00 0.00 N ATOM 192 CA HIS A 5 1.696 -7.659 -2.016 1.00 0.00 C ATOM 193 C HIS A 5 0.371 -6.950 -2.265 1.00 0.00 C ATOM 194 O HIS A 5 0.008 -6.683 -3.409 1.00 0.00 O ATOM 195 CB HIS A 5 1.434 -9.138 -1.701 1.00 0.00 C ATOM 196 CG HIS A 5 2.676 -9.966 -1.560 1.00 0.00 C ATOM 197 ND1 HIS A 5 3.480 -9.939 -0.442 1.00 0.00 N ATOM 198 CD2 HIS A 5 3.263 -10.834 -2.417 1.00 0.00 C ATOM 199 CE1 HIS A 5 4.505 -10.747 -0.614 1.00 0.00 C ATOM 200 NE2 HIS A 5 4.399 -11.306 -1.805 1.00 0.00 N ATOM 0 H HIS A 5 1.891 -6.818 -0.103 1.00 0.00 H new ATOM 0 HA HIS A 5 2.308 -7.593 -2.916 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.860 -9.205 -0.777 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.816 -9.562 -2.492 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.307 -9.378 0.392 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.905 -11.105 -3.399 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.298 -10.923 0.098 1.00 0.00 H new ATOM 209 N VAL A 6 -0.348 -6.647 -1.194 1.00 0.00 N ATOM 210 CA VAL A 6 -1.630 -5.967 -1.307 1.00 0.00 C ATOM 211 C VAL A 6 -1.419 -4.456 -1.344 1.00 0.00 C ATOM 212 O VAL A 6 -0.745 -3.903 -0.480 1.00 0.00 O ATOM 213 CB VAL A 6 -2.567 -6.328 -0.134 1.00 0.00 C ATOM 214 CG1 VAL A 6 -3.965 -5.775 -0.366 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.614 -7.835 0.073 1.00 0.00 C ATOM 0 H VAL A 6 -0.066 -6.861 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.100 -6.297 -2.234 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.167 -5.870 0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.606 -6.043 0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.917 -4.690 -0.454 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.375 -6.196 -1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.280 -8.068 0.904 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.983 -8.315 -0.833 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.613 -8.203 0.296 1.00 0.00 H new ATOM 225 N PRO A 7 -1.977 -3.772 -2.352 1.00 0.00 N ATOM 226 CA PRO A 7 -1.834 -2.320 -2.501 1.00 0.00 C ATOM 227 C PRO A 7 -2.537 -1.537 -1.394 1.00 0.00 C ATOM 228 O PRO A 7 -3.648 -1.878 -0.987 1.00 0.00 O ATOM 229 CB PRO A 7 -2.491 -2.019 -3.857 1.00 0.00 C ATOM 230 CG PRO A 7 -2.636 -3.341 -4.533 1.00 0.00 C ATOM 231 CD PRO A 7 -2.779 -4.353 -3.436 1.00 0.00 C ATOM 0 HA PRO A 7 -0.787 -2.021 -2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.460 -1.538 -3.725 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.876 -1.341 -4.449 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.507 -3.351 -5.188 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.767 -3.559 -5.154 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.820 -4.487 -3.142 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.404 -5.331 -3.737 1.00 0.00 H new