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+ -175:sc= 1.12 (180deg=-0.124) USER MOD Set 1.2: B 18 SER OG : rot -15:sc= 1.53 USER MOD Single : A 5 HIS : no HE2:sc= -0.373! C(o=-0.37!,f=-7.3!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 0.817 0.558 0.253 1.00 0.00 N ATOM 100 CA SER B 18 1.676 -0.565 -0.086 1.00 0.00 C ATOM 101 C SER B 18 0.840 -1.798 -0.418 1.00 0.00 C ATOM 102 O SER B 18 -0.383 -1.705 -0.555 1.00 0.00 O ATOM 103 CB SER B 18 2.637 -0.847 1.068 1.00 0.00 C ATOM 104 OG SER B 18 2.000 -0.638 2.318 1.00 0.00 O ATOM 0 HA SER B 18 2.261 -0.313 -0.971 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.996 -1.874 1.005 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.510 -0.199 0.987 1.00 0.00 H new ATOM 0 HG SER B 18 1.169 -0.137 2.182 1.00 0.00 H new ATOM 110 N PHE B 19 1.496 -2.946 -0.559 1.00 0.00 N ATOM 111 CA PHE B 19 0.809 -4.189 -0.896 1.00 0.00 C ATOM 112 C PHE B 19 1.353 -5.355 -0.078 1.00 0.00 C ATOM 113 O PHE B 19 2.351 -5.221 0.631 1.00 0.00 O ATOM 114 CB PHE B 19 0.976 -4.519 -2.390 1.00 0.00 C ATOM 115 CG PHE B 19 0.484 -3.458 -3.340 1.00 0.00 C ATOM 116 CD1 PHE B 19 1.239 -2.321 -3.591 1.00 0.00 C ATOM 117 CD2 PHE B 19 -0.725 -3.610 -3.998 1.00 0.00 C ATOM 118 CE1 PHE B 19 0.793 -1.356 -4.473 1.00 0.00 C ATOM 119 CE2 PHE B 19 -1.175 -2.649 -4.882 1.00 0.00 C ATOM 120 CZ PHE B 19 -0.416 -1.520 -5.119 1.00 0.00 C ATOM 0 H PHE B 19 2.505 -3.041 -0.445 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.247 -4.045 -0.667 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.032 -4.701 -2.590 1.00 0.00 H new ATOM 0 HB3 PHE B 19 0.446 -5.448 -2.602 1.00 0.00 H new ATOM 0 HD1 PHE B 19 2.187 -2.189 -3.091 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -1.323 -4.491 -3.818 1.00 0.00 H new ATOM 0 HE1 PHE B 19 1.389 -0.474 -4.657 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -2.120 -2.780 -5.388 1.00 0.00 H new ATOM 0 HZ PHE B 19 -0.768 -0.767 -5.808 1.00 0.00 H new ATOM 130 N TYR B 20 0.691 -6.494 -0.199 1.00 0.00 N ATOM 131 CA TYR B 20 1.093 -7.712 0.494 1.00 0.00 C ATOM 132 C TYR B 20 0.582 -8.925 -0.258 1.00 0.00 C ATOM 133 O TYR B 20 -0.299 -8.807 -1.112 1.00 0.00 O ATOM 134 CB TYR B 20 0.590 -7.751 1.942 1.00 0.00 C ATOM 135 CG TYR B 20 -0.919 -7.800 2.094 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.608 -9.008 2.059 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.652 -6.639 2.278 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.981 -9.052 2.203 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.025 -6.673 2.423 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.684 -7.881 2.386 1.00 0.00 C ATOM 141 OH TYR B 20 -5.051 -7.918 2.531 1.00 0.00 O ATOM 0 H TYR B 20 -0.140 -6.603 -0.780 1.00 0.00 H new ATOM 0 HA TYR B 20 2.182 -7.723 0.525 1.00 0.00 H new ATOM 0 HB2 TYR B 20 1.019 -8.623 2.437 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.965 -6.871 2.465 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.060 -9.928 1.917 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.140 -5.689 2.309 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.500 -9.998 2.172 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.579 -5.757 2.565 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.392 -7.007 2.652 1.00 0.00 H new ATOM 151 N GLY B 21 1.143 -10.075 0.064 1.00 0.00 N ATOM 152 CA GLY B 21 0.747 -11.311 -0.586 1.00 0.00 C ATOM 153 C GLY B 21 0.959 -11.265 -2.085 1.00 0.00 C ATOM 154 O GLY B 21 0.071 -11.712 -2.832 1.00 0.00 O ATOM 155 OXT GLY B 21 2.010 -10.756 -2.525 1.00 0.00 O ATOM 0 H GLY B 21 1.872 -10.180 0.769 1.00 0.00 H new ATOM 0 HA2 GLY B 21 1.318 -12.139 -0.166 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.304 -11.509 -0.376 1.00 0.00 H new ATOM 160 N GLY A 1 1.785 -3.071 3.491 1.00 0.00 N ATOM 161 CA GLY A 1 2.895 -3.477 4.325 1.00 0.00 C ATOM 162 C GLY A 1 4.215 -3.366 3.591 1.00 0.00 C ATOM 163 O GLY A 1 5.225 -2.966 4.168 1.00 0.00 O ATOM 0 H1 GLY A 1 0.909 -3.079 4.051 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.956 -2.111 3.129 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.691 -3.731 2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.923 -2.857 5.221 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.746 -4.506 4.654 1.00 0.00 H new ATOM 167 N GLY A 2 4.205 -3.724 2.314 1.00 0.00 N ATOM 168 CA GLY A 2 5.408 -3.665 1.510 1.00 0.00 C ATOM 169 C GLY A 2 5.133 -4.039 0.078 1.00 0.00 C ATOM 170 O GLY A 2 4.211 -3.512 -0.547 1.00 0.00 O ATOM 0 H GLY A 2 3.378 -4.057 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.825 -2.659 1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.158 -4.338 1.925 1.00 0.00 H new ATOM 174 N ALA A 3 5.919 -4.961 -0.431 1.00 0.00 N ATOM 175 CA ALA A 3 5.753 -5.444 -1.791 1.00 0.00 C ATOM 176 C ALA A 3 4.847 -6.668 -1.788 1.00 0.00 C ATOM 177 O ALA A 3 5.018 -7.565 -0.963 1.00 0.00 O ATOM 178 CB ALA A 3 7.104 -5.775 -2.409 1.00 0.00 C ATOM 0 H ALA A 3 6.687 -5.397 0.079 1.00 0.00 H new ATOM 0 HA ALA A 3 5.291 -4.663 -2.395 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.960 -6.135 -3.428 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.726 -4.880 -2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.595 -6.547 -1.817 1.00 0.00 H new ATOM 184 N GLY A 4 3.884 -6.702 -2.697 1.00 0.00 N ATOM 185 CA GLY A 4 2.975 -7.827 -2.759 1.00 0.00 C ATOM 186 C GLY A 4 1.993 -7.711 -3.903 1.00 0.00 C ATOM 187 O GLY A 4 2.358 -7.283 -4.998 1.00 0.00 O ATOM 0 H GLY A 4 3.716 -5.973 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.548 -8.748 -2.867 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.427 -7.901 -1.819 1.00 0.00 H new ATOM 191 N HIS A 5 0.746 -8.096 -3.658 1.00 0.00 N ATOM 192 CA HIS A 5 -0.285 -8.037 -4.688 1.00 0.00 C ATOM 193 C HIS A 5 -1.540 -7.341 -4.172 1.00 0.00 C ATOM 194 O HIS A 5 -2.121 -6.507 -4.863 1.00 0.00 O ATOM 195 CB HIS A 5 -0.649 -9.442 -5.185 1.00 0.00 C ATOM 196 CG HIS A 5 0.488 -10.182 -5.824 1.00 0.00 C ATOM 197 ND1 HIS A 5 1.518 -10.753 -5.109 1.00 0.00 N ATOM 198 CD2 HIS A 5 0.762 -10.428 -7.127 1.00 0.00 C ATOM 199 CE1 HIS A 5 2.374 -11.314 -5.936 1.00 0.00 C ATOM 200 NE2 HIS A 5 1.941 -11.133 -7.169 1.00 0.00 N ATOM 0 H HIS A 5 0.425 -8.452 -2.758 1.00 0.00 H new ATOM 0 HA HIS A 5 0.122 -7.461 -5.519 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.022 -10.027 -4.344 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.465 -9.361 -5.904 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.604 -10.742 -4.093 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.165 -10.126 -7.975 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.277 -11.834 -5.653 1.00 0.00 H new ATOM 209 N VAL A 6 -1.955 -7.686 -2.961 1.00 0.00 N ATOM 210 CA VAL A 6 -3.142 -7.089 -2.366 1.00 0.00 C ATOM 211 C VAL A 6 -2.783 -5.770 -1.688 1.00 0.00 C ATOM 212 O VAL A 6 -1.870 -5.721 -0.868 1.00 0.00 O ATOM 213 CB VAL A 6 -3.797 -8.036 -1.336 1.00 0.00 C ATOM 214 CG1 VAL A 6 -5.135 -7.483 -0.866 1.00 0.00 C ATOM 215 CG2 VAL A 6 -3.968 -9.430 -1.921 1.00 0.00 C ATOM 0 H VAL A 6 -1.488 -8.375 -2.372 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.858 -6.908 -3.168 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.136 -8.106 -0.472 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.577 -8.167 -0.141 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.983 -6.509 -0.400 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.805 -7.376 -1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.431 -10.081 -1.180 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.603 -9.378 -2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.993 -9.831 -2.198 1.00 0.00 H new ATOM 225 N PRO A 7 -3.481 -4.681 -2.036 1.00 0.00 N ATOM 226 CA PRO A 7 -3.216 -3.357 -1.467 1.00 0.00 C ATOM 227 C PRO A 7 -3.556 -3.267 0.020 1.00 0.00 C ATOM 228 O PRO A 7 -4.667 -3.596 0.438 1.00 0.00 O ATOM 229 CB PRO A 7 -4.126 -2.418 -2.273 1.00 0.00 C ATOM 230 CG PRO A 7 -4.571 -3.209 -3.457 1.00 0.00 C ATOM 231 CD PRO A 7 -4.568 -4.644 -3.022 1.00 0.00 C ATOM 0 HA PRO A 7 -2.157 -3.109 -1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.978 -2.091 -1.677 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.589 -1.521 -2.580 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.566 -2.902 -3.780 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.900 -3.056 -4.302 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.522 -4.936 -2.584 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.381 -5.320 -3.857 1.00 0.00 H new