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+ -169:sc= 1.17 (180deg=-0.204) USER MOD Set 1.2: B 18 SER OG : rot -16:sc= 1.52 USER MOD Single : A 5 HIS : no HE2:sc= -0.491! C(o=-0.49!,f=-7.4!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 1.389 0.411 2.602 1.00 0.00 N ATOM 100 CA SER B 18 2.401 -0.613 2.781 1.00 0.00 C ATOM 101 C SER B 18 1.940 -1.920 2.147 1.00 0.00 C ATOM 102 O SER B 18 1.023 -1.919 1.323 1.00 0.00 O ATOM 103 CB SER B 18 2.697 -0.780 4.270 1.00 0.00 C ATOM 104 OG SER B 18 1.519 -0.601 5.036 1.00 0.00 O ATOM 0 HA SER B 18 3.323 -0.314 2.283 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.110 -1.771 4.455 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.452 -0.057 4.580 1.00 0.00 H new ATOM 0 HG SER B 18 0.836 -0.161 4.488 1.00 0.00 H new ATOM 110 N PHE B 19 2.576 -3.025 2.507 1.00 0.00 N ATOM 111 CA PHE B 19 2.229 -4.323 1.935 1.00 0.00 C ATOM 112 C PHE B 19 2.102 -5.391 3.012 1.00 0.00 C ATOM 113 O PHE B 19 2.334 -5.136 4.195 1.00 0.00 O ATOM 114 CB PHE B 19 3.295 -4.768 0.919 1.00 0.00 C ATOM 115 CG PHE B 19 3.565 -3.787 -0.192 1.00 0.00 C ATOM 116 CD1 PHE B 19 4.339 -2.657 0.027 1.00 0.00 C ATOM 117 CD2 PHE B 19 3.046 -3.999 -1.458 1.00 0.00 C ATOM 118 CE1 PHE B 19 4.587 -1.760 -0.993 1.00 0.00 C ATOM 119 CE2 PHE B 19 3.291 -3.105 -2.483 1.00 0.00 C ATOM 120 CZ PHE B 19 4.062 -1.984 -2.250 1.00 0.00 C ATOM 0 H PHE B 19 3.333 -3.052 3.190 1.00 0.00 H new ATOM 0 HA PHE B 19 1.267 -4.207 1.436 1.00 0.00 H new ATOM 0 HB2 PHE B 19 4.227 -4.956 1.452 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.983 -5.715 0.479 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.753 -2.476 1.008 1.00 0.00 H new ATOM 0 HD2 PHE B 19 2.442 -4.874 -1.647 1.00 0.00 H new ATOM 0 HE1 PHE B 19 5.191 -0.884 -0.808 1.00 0.00 H new ATOM 0 HE2 PHE B 19 2.880 -3.283 -3.466 1.00 0.00 H new ATOM 0 HZ PHE B 19 4.254 -1.284 -3.049 1.00 0.00 H new ATOM 130 N TYR B 20 1.744 -6.588 2.573 1.00 0.00 N ATOM 131 CA TYR B 20 1.595 -7.743 3.448 1.00 0.00 C ATOM 132 C TYR B 20 1.704 -9.017 2.630 1.00 0.00 C ATOM 133 O TYR B 20 1.577 -8.984 1.402 1.00 0.00 O ATOM 134 CB TYR B 20 0.269 -7.721 4.229 1.00 0.00 C ATOM 135 CG TYR B 20 -0.990 -7.614 3.382 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.344 -8.609 2.476 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.833 -6.520 3.505 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.494 -8.510 1.719 1.00 0.00 C ATOM 139 CE2 TYR B 20 -2.986 -6.414 2.752 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.311 -7.410 1.860 1.00 0.00 C ATOM 141 OH TYR B 20 -4.457 -7.306 1.105 1.00 0.00 O ATOM 0 H TYR B 20 1.547 -6.788 1.592 1.00 0.00 H new ATOM 0 HA TYR B 20 2.397 -7.706 4.185 1.00 0.00 H new ATOM 0 HB2 TYR B 20 0.206 -8.629 4.829 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.291 -6.881 4.923 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -0.708 -9.474 2.363 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.583 -5.735 4.204 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -2.752 -9.291 1.019 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.629 -5.554 2.863 1.00 0.00 H new ATOM 0 HH TYR B 20 -4.920 -6.471 1.326 1.00 0.00 H new ATOM 151 N GLY B 21 1.948 -10.123 3.313 1.00 0.00 N ATOM 152 CA GLY B 21 2.080 -11.405 2.644 1.00 0.00 C ATOM 153 C GLY B 21 3.195 -11.409 1.619 1.00 0.00 C ATOM 154 O GLY B 21 4.286 -10.882 1.917 1.00 0.00 O ATOM 155 OXT GLY B 21 2.984 -11.917 0.503 1.00 0.00 O ATOM 0 H GLY B 21 2.058 -10.159 4.326 1.00 0.00 H new ATOM 0 HA2 GLY B 21 2.269 -12.181 3.386 1.00 0.00 H new ATOM 0 HA3 GLY B 21 1.139 -11.655 2.154 1.00 0.00 H new ATOM 160 N GLY A 1 0.355 -2.929 5.767 1.00 0.00 N ATOM 161 CA GLY A 1 0.669 -3.057 7.173 1.00 0.00 C ATOM 162 C GLY A 1 2.157 -2.940 7.422 1.00 0.00 C ATOM 163 O GLY A 1 2.586 -2.416 8.448 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.673 -2.827 5.649 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.833 -2.091 5.379 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.679 -3.777 5.260 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.143 -2.286 7.736 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.312 -4.019 7.540 1.00 0.00 H new ATOM 167 N GLY A 2 2.944 -3.433 6.475 1.00 0.00 N ATOM 168 CA GLY A 2 4.384 -3.383 6.598 1.00 0.00 C ATOM 169 C GLY A 2 5.060 -3.932 5.369 1.00 0.00 C ATOM 170 O GLY A 2 4.702 -3.579 4.243 1.00 0.00 O ATOM 0 H GLY A 2 2.605 -3.870 5.618 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.701 -2.353 6.760 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.696 -3.954 7.472 1.00 0.00 H new ATOM 174 N ALA A 3 6.020 -4.804 5.584 1.00 0.00 N ATOM 175 CA ALA A 3 6.739 -5.435 4.491 1.00 0.00 C ATOM 176 C ALA A 3 5.969 -6.657 4.007 1.00 0.00 C ATOM 177 O ALA A 3 5.490 -7.451 4.816 1.00 0.00 O ATOM 178 CB ALA A 3 8.144 -5.823 4.928 1.00 0.00 C ATOM 0 H ALA A 3 6.325 -5.096 6.512 1.00 0.00 H new ATOM 0 HA ALA A 3 6.827 -4.725 3.668 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.667 -6.294 4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.687 -4.931 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.086 -6.522 5.762 1.00 0.00 H new ATOM 184 N GLY A 4 5.843 -6.802 2.697 1.00 0.00 N ATOM 185 CA GLY A 4 5.124 -7.931 2.149 1.00 0.00 C ATOM 186 C GLY A 4 5.122 -7.927 0.637 1.00 0.00 C ATOM 187 O GLY A 4 6.119 -7.559 0.014 1.00 0.00 O ATOM 0 H GLY A 4 6.226 -6.158 2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.576 -8.856 2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.096 -7.916 2.512 1.00 0.00 H new ATOM 191 N HIS A 5 4.010 -8.336 0.041 1.00 0.00 N ATOM 192 CA HIS A 5 3.899 -8.377 -1.411 1.00 0.00 C ATOM 193 C HIS A 5 2.626 -7.686 -1.885 1.00 0.00 C ATOM 194 O HIS A 5 2.652 -6.912 -2.840 1.00 0.00 O ATOM 195 CB HIS A 5 3.923 -9.823 -1.926 1.00 0.00 C ATOM 196 CG HIS A 5 5.201 -10.553 -1.639 1.00 0.00 C ATOM 197 ND1 HIS A 5 5.540 -11.026 -0.390 1.00 0.00 N ATOM 198 CD2 HIS A 5 6.238 -10.874 -2.449 1.00 0.00 C ATOM 199 CE1 HIS A 5 6.723 -11.600 -0.439 1.00 0.00 C ATOM 200 NE2 HIS A 5 7.171 -11.523 -1.678 1.00 0.00 N ATOM 0 H HIS A 5 3.174 -8.643 0.539 1.00 0.00 H new ATOM 0 HA HIS A 5 4.759 -7.844 -1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.095 -10.371 -1.477 1.00 0.00 H new ATOM 0 HB3 HIS A 5 3.754 -9.817 -3.003 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.961 -10.944 0.446 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.317 -10.660 -3.505 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.239 -12.056 0.393 1.00 0.00 H new ATOM 209 N VAL A 6 1.513 -7.966 -1.220 1.00 0.00 N ATOM 210 CA VAL A 6 0.239 -7.362 -1.586 1.00 0.00 C ATOM 211 C VAL A 6 0.038 -6.053 -0.827 1.00 0.00 C ATOM 212 O VAL A 6 0.135 -6.022 0.398 1.00 0.00 O ATOM 213 CB VAL A 6 -0.942 -8.314 -1.298 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.248 -7.738 -1.828 1.00 0.00 C ATOM 215 CG2 VAL A 6 -0.680 -9.690 -1.895 1.00 0.00 C ATOM 0 H VAL A 6 1.466 -8.606 -0.427 1.00 0.00 H new ATOM 0 HA VAL A 6 0.264 -7.163 -2.657 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.034 -8.420 -0.217 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.064 -8.428 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.445 -6.780 -1.346 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.171 -7.593 -2.906 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.524 -10.346 -1.681 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.554 -9.601 -2.974 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.226 -10.110 -1.458 1.00 0.00 H new ATOM 225 N PRO A 7 -0.230 -4.952 -1.546 1.00 0.00 N ATOM 226 CA PRO A 7 -0.433 -3.633 -0.935 1.00 0.00 C ATOM 227 C PRO A 7 -1.682 -3.571 -0.060 1.00 0.00 C ATOM 228 O PRO A 7 -2.733 -4.107 -0.416 1.00 0.00 O ATOM 229 CB PRO A 7 -0.576 -2.693 -2.137 1.00 0.00 C ATOM 230 CG PRO A 7 -0.991 -3.570 -3.267 1.00 0.00 C ATOM 231 CD PRO A 7 -0.344 -4.902 -3.014 1.00 0.00 C ATOM 0 HA PRO A 7 0.389 -3.373 -0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.319 -1.918 -1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.364 -2.186 -2.356 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.076 -3.665 -3.310 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.669 -3.155 -4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.950 -5.723 -3.398 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.631 -4.973 -3.496 1.00 0.00 H new