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= 0.923 (180deg=0.285) USER MOD Set 1.2: B 18 SER OG : rot -25:sc= 1.17 USER MOD Single : A 5 HIS : no HE2:sc= -0.716! C(o=-0.72!,f=-7.5!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 4.448 -0.702 1.571 1.00 0.00 N ATOM 100 CA SER B 18 4.626 -1.997 0.943 1.00 0.00 C ATOM 101 C SER B 18 3.288 -2.542 0.436 1.00 0.00 C ATOM 102 O SER B 18 2.301 -1.807 0.349 1.00 0.00 O ATOM 103 CB SER B 18 5.277 -2.948 1.941 1.00 0.00 C ATOM 104 OG SER B 18 4.843 -2.662 3.260 1.00 0.00 O ATOM 0 HA SER B 18 5.279 -1.898 0.076 1.00 0.00 H new ATOM 0 HB2 SER B 18 5.028 -3.978 1.686 1.00 0.00 H new ATOM 0 HB3 SER B 18 6.362 -2.859 1.882 1.00 0.00 H new ATOM 0 HG SER B 18 4.556 -1.727 3.314 1.00 0.00 H new ATOM 110 N PHE B 19 3.256 -3.823 0.086 1.00 0.00 N ATOM 111 CA PHE B 19 2.040 -4.442 -0.436 1.00 0.00 C ATOM 112 C PHE B 19 1.783 -5.790 0.223 1.00 0.00 C ATOM 113 O PHE B 19 2.563 -6.248 1.061 1.00 0.00 O ATOM 114 CB PHE B 19 2.153 -4.657 -1.957 1.00 0.00 C ATOM 115 CG PHE B 19 2.500 -3.426 -2.755 1.00 0.00 C ATOM 116 CD1 PHE B 19 3.796 -2.930 -2.773 1.00 0.00 C ATOM 117 CD2 PHE B 19 1.533 -2.779 -3.505 1.00 0.00 C ATOM 118 CE1 PHE B 19 4.115 -1.810 -3.516 1.00 0.00 C ATOM 119 CE2 PHE B 19 1.847 -1.660 -4.252 1.00 0.00 C ATOM 120 CZ PHE B 19 3.140 -1.175 -4.257 1.00 0.00 C ATOM 0 H PHE B 19 4.055 -4.453 0.153 1.00 0.00 H new ATOM 0 HA PHE B 19 1.213 -3.767 -0.215 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.911 -5.418 -2.145 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.206 -5.053 -2.323 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.565 -3.426 -2.199 1.00 0.00 H new ATOM 0 HD2 PHE B 19 0.520 -3.154 -3.506 1.00 0.00 H new ATOM 0 HE1 PHE B 19 5.127 -1.432 -3.517 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.082 -1.165 -4.832 1.00 0.00 H new ATOM 0 HZ PHE B 19 3.387 -0.300 -4.840 1.00 0.00 H new ATOM 130 N TYR B 20 0.692 -6.417 -0.185 1.00 0.00 N ATOM 131 CA TYR B 20 0.302 -7.731 0.310 1.00 0.00 C ATOM 132 C TYR B 20 -0.655 -8.385 -0.672 1.00 0.00 C ATOM 133 O TYR B 20 -1.217 -7.709 -1.537 1.00 0.00 O ATOM 134 CB TYR B 20 -0.324 -7.675 1.717 1.00 0.00 C ATOM 135 CG TYR B 20 -1.509 -6.735 1.882 1.00 0.00 C ATOM 136 CD1 TYR B 20 -2.647 -6.848 1.091 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.489 -5.743 2.851 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.721 -5.996 1.258 1.00 0.00 C ATOM 139 CE2 TYR B 20 -2.560 -4.887 3.025 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.673 -5.017 2.226 1.00 0.00 C ATOM 141 OH TYR B 20 -4.740 -4.166 2.393 1.00 0.00 O ATOM 0 H TYR B 20 0.047 -6.028 -0.873 1.00 0.00 H new ATOM 0 HA TYR B 20 1.209 -8.330 0.396 1.00 0.00 H new ATOM 0 HB2 TYR B 20 -0.642 -8.681 1.992 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.450 -7.380 2.426 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -2.692 -7.616 0.333 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -0.619 -5.637 3.482 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -4.595 -6.097 0.632 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -2.524 -4.120 3.784 1.00 0.00 H new ATOM 0 HH TYR B 20 -4.545 -3.536 3.118 1.00 0.00 H new ATOM 151 N GLY B 21 -0.819 -9.690 -0.540 1.00 0.00 N ATOM 152 CA GLY B 21 -1.701 -10.427 -1.426 1.00 0.00 C ATOM 153 C GLY B 21 -1.277 -10.321 -2.876 1.00 0.00 C ATOM 154 O GLY B 21 -0.066 -10.435 -3.156 1.00 0.00 O ATOM 155 OXT GLY B 21 -2.143 -10.103 -3.741 1.00 0.00 O ATOM 0 H GLY B 21 -0.355 -10.258 0.169 1.00 0.00 H new ATOM 0 HA2 GLY B 21 -1.717 -11.476 -1.130 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -2.718 -10.050 -1.319 1.00 0.00 H new ATOM 160 N GLY A 1 2.790 -4.691 3.697 1.00 0.00 N ATOM 161 CA GLY A 1 3.656 -5.426 4.597 1.00 0.00 C ATOM 162 C GLY A 1 4.952 -5.832 3.929 1.00 0.00 C ATOM 163 O GLY A 1 6.015 -5.797 4.544 1.00 0.00 O ATOM 0 H1 GLY A 1 1.928 -4.402 4.203 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.287 -3.846 3.350 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.532 -5.296 2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.875 -4.813 5.471 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.137 -6.316 4.954 1.00 0.00 H new ATOM 167 N GLY A 2 4.860 -6.213 2.664 1.00 0.00 N ATOM 168 CA GLY A 2 6.029 -6.626 1.917 1.00 0.00 C ATOM 169 C GLY A 2 5.712 -6.776 0.454 1.00 0.00 C ATOM 170 O GLY A 2 5.113 -5.888 -0.152 1.00 0.00 O ATOM 0 H GLY A 2 3.987 -6.243 2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.825 -5.893 2.046 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.400 -7.572 2.311 1.00 0.00 H new ATOM 174 N ALA A 3 6.095 -7.903 -0.103 1.00 0.00 N ATOM 175 CA ALA A 3 5.826 -8.190 -1.501 1.00 0.00 C ATOM 176 C ALA A 3 4.382 -8.652 -1.658 1.00 0.00 C ATOM 177 O ALA A 3 3.912 -9.495 -0.893 1.00 0.00 O ATOM 178 CB ALA A 3 6.789 -9.245 -2.025 1.00 0.00 C ATOM 0 H ALA A 3 6.596 -8.641 0.391 1.00 0.00 H new ATOM 0 HA ALA A 3 5.973 -7.282 -2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.572 -9.447 -3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.813 -8.883 -1.929 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.673 -10.162 -1.448 1.00 0.00 H new ATOM 184 N GLY A 4 3.681 -8.097 -2.633 1.00 0.00 N ATOM 185 CA GLY A 4 2.300 -8.472 -2.850 1.00 0.00 C ATOM 186 C GLY A 4 1.689 -7.743 -4.025 1.00 0.00 C ATOM 187 O GLY A 4 2.358 -7.518 -5.035 1.00 0.00 O ATOM 0 H GLY A 4 4.043 -7.394 -3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.239 -9.547 -3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.722 -8.258 -1.951 1.00 0.00 H new ATOM 191 N HIS A 5 0.420 -7.375 -3.904 1.00 0.00 N ATOM 192 CA HIS A 5 -0.272 -6.671 -4.977 1.00 0.00 C ATOM 193 C HIS A 5 -1.039 -5.469 -4.440 1.00 0.00 C ATOM 194 O HIS A 5 -0.995 -4.387 -5.022 1.00 0.00 O ATOM 195 CB HIS A 5 -1.238 -7.605 -5.719 1.00 0.00 C ATOM 196 CG HIS A 5 -0.572 -8.764 -6.399 1.00 0.00 C ATOM 197 ND1 HIS A 5 -0.110 -9.873 -5.725 1.00 0.00 N ATOM 198 CD2 HIS A 5 -0.273 -8.972 -7.702 1.00 0.00 C ATOM 199 CE1 HIS A 5 0.445 -10.709 -6.576 1.00 0.00 C ATOM 200 NE2 HIS A 5 0.360 -10.188 -7.787 1.00 0.00 N ATOM 0 H HIS A 5 -0.150 -7.551 -3.077 1.00 0.00 H new ATOM 0 HA HIS A 5 0.488 -6.322 -5.676 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.972 -7.987 -5.010 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.785 -7.027 -6.464 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -0.187 -10.023 -4.719 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.492 -8.305 -8.523 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.894 -11.659 -6.327 1.00 0.00 H new ATOM 209 N VAL A 6 -1.742 -5.658 -3.332 1.00 0.00 N ATOM 210 CA VAL A 6 -2.515 -4.580 -2.732 1.00 0.00 C ATOM 211 C VAL A 6 -1.644 -3.778 -1.770 1.00 0.00 C ATOM 212 O VAL A 6 -1.029 -4.342 -0.866 1.00 0.00 O ATOM 213 CB VAL A 6 -3.755 -5.118 -1.986 1.00 0.00 C ATOM 214 CG1 VAL A 6 -4.639 -3.975 -1.505 1.00 0.00 C ATOM 215 CG2 VAL A 6 -4.544 -6.070 -2.872 1.00 0.00 C ATOM 0 H VAL A 6 -1.793 -6.545 -2.832 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.858 -3.932 -3.539 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.410 -5.670 -1.112 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.506 -4.380 -0.983 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.072 -3.337 -0.827 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.973 -3.388 -2.361 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.414 -6.438 -2.327 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.873 -5.544 -3.768 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.912 -6.911 -3.156 1.00 0.00 H new ATOM 225 N PRO A 7 -1.569 -2.453 -1.963 1.00 0.00 N ATOM 226 CA PRO A 7 -0.758 -1.567 -1.120 1.00 0.00 C ATOM 227 C PRO A 7 -1.257 -1.500 0.320 1.00 0.00 C ATOM 228 O PRO A 7 -2.462 -1.435 0.570 1.00 0.00 O ATOM 229 CB PRO A 7 -0.898 -0.192 -1.788 1.00 0.00 C ATOM 230 CG PRO A 7 -1.433 -0.465 -3.152 1.00 0.00 C ATOM 231 CD PRO A 7 -2.256 -1.712 -3.029 1.00 0.00 C ATOM 0 HA PRO A 7 0.270 -1.923 -1.050 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.572 0.452 -1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.063 0.320 -1.838 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.038 0.369 -3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.623 -0.601 -3.869 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.290 -1.490 -2.765 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.279 -2.275 -3.962 1.00 0.00 H new