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+ 170:sc= 0.741 (180deg=0.388) USER MOD Set 1.2: B 18 SER OG : rot -18:sc= 0.629 USER MOD Single : A 5 HIS : no HE2:sc= -0.681! C(o=-0.68!,f=-7.6!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 -0.867 2.558 1.263 1.00 0.00 N ATOM 100 CA SER B 18 0.173 1.556 1.425 1.00 0.00 C ATOM 101 C SER B 18 0.012 0.425 0.407 1.00 0.00 C ATOM 102 O SER B 18 -0.806 0.519 -0.508 1.00 0.00 O ATOM 103 CB SER B 18 0.133 1.019 2.851 1.00 0.00 C ATOM 104 OG SER B 18 -1.202 0.959 3.323 1.00 0.00 O ATOM 0 HA SER B 18 1.144 2.017 1.243 1.00 0.00 H new ATOM 0 HB2 SER B 18 0.581 0.026 2.884 1.00 0.00 H new ATOM 0 HB3 SER B 18 0.727 1.659 3.503 1.00 0.00 H new ATOM 0 HG SER B 18 -1.771 1.531 2.767 1.00 0.00 H new ATOM 110 N PHE B 19 0.799 -0.636 0.562 1.00 0.00 N ATOM 111 CA PHE B 19 0.752 -1.776 -0.351 1.00 0.00 C ATOM 112 C PHE B 19 0.856 -3.085 0.422 1.00 0.00 C ATOM 113 O PHE B 19 1.035 -3.087 1.644 1.00 0.00 O ATOM 114 CB PHE B 19 1.897 -1.711 -1.377 1.00 0.00 C ATOM 115 CG PHE B 19 1.838 -0.543 -2.328 1.00 0.00 C ATOM 116 CD1 PHE B 19 2.187 0.734 -1.914 1.00 0.00 C ATOM 117 CD2 PHE B 19 1.435 -0.726 -3.640 1.00 0.00 C ATOM 118 CE1 PHE B 19 2.133 1.802 -2.788 1.00 0.00 C ATOM 119 CE2 PHE B 19 1.378 0.338 -4.520 1.00 0.00 C ATOM 120 CZ PHE B 19 1.727 1.604 -4.093 1.00 0.00 C ATOM 0 H PHE B 19 1.480 -0.731 1.315 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.202 -1.735 -0.877 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.844 -1.674 -0.839 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.896 -2.633 -1.958 1.00 0.00 H new ATOM 0 HD1 PHE B 19 2.505 0.895 -0.895 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.161 -1.714 -3.980 1.00 0.00 H new ATOM 0 HE1 PHE B 19 2.408 2.791 -2.451 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.061 0.180 -5.540 1.00 0.00 H new ATOM 0 HZ PHE B 19 1.683 2.438 -4.778 1.00 0.00 H new ATOM 130 N TYR B 20 0.745 -4.186 -0.306 1.00 0.00 N ATOM 131 CA TYR B 20 0.833 -5.523 0.266 1.00 0.00 C ATOM 132 C TYR B 20 1.115 -6.534 -0.829 1.00 0.00 C ATOM 133 O TYR B 20 0.963 -6.231 -2.014 1.00 0.00 O ATOM 134 CB TYR B 20 -0.450 -5.911 1.014 1.00 0.00 C ATOM 135 CG TYR B 20 -1.698 -5.975 0.150 1.00 0.00 C ATOM 136 CD1 TYR B 20 -2.028 -7.128 -0.553 1.00 0.00 C ATOM 137 CD2 TYR B 20 -2.556 -4.890 0.060 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.172 -7.191 -1.326 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.703 -4.945 -0.707 1.00 0.00 C ATOM 140 CZ TYR B 20 -4.006 -6.096 -1.399 1.00 0.00 C ATOM 141 OH TYR B 20 -5.149 -6.152 -2.164 1.00 0.00 O ATOM 0 H TYR B 20 0.591 -4.178 -1.314 1.00 0.00 H new ATOM 0 HA TYR B 20 1.650 -5.521 0.987 1.00 0.00 H new ATOM 0 HB2 TYR B 20 -0.300 -6.883 1.483 1.00 0.00 H new ATOM 0 HB3 TYR B 20 -0.617 -5.192 1.816 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.379 -7.989 -0.494 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -2.323 -3.984 0.600 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.411 -8.093 -1.870 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -4.359 -4.089 -0.764 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.624 -5.297 -2.105 1.00 0.00 H new ATOM 151 N GLY B 21 1.525 -7.721 -0.420 1.00 0.00 N ATOM 152 CA GLY B 21 1.830 -8.779 -1.366 1.00 0.00 C ATOM 153 C GLY B 21 2.925 -8.387 -2.336 1.00 0.00 C ATOM 154 O GLY B 21 3.880 -7.700 -1.918 1.00 0.00 O ATOM 155 OXT GLY B 21 2.830 -8.744 -3.524 1.00 0.00 O ATOM 0 H GLY B 21 1.654 -7.976 0.559 1.00 0.00 H new ATOM 0 HA2 GLY B 21 2.133 -9.673 -0.822 1.00 0.00 H new ATOM 0 HA3 GLY B 21 0.929 -9.035 -1.923 1.00 0.00 H new ATOM 160 N GLY A 1 -0.852 -2.211 3.630 1.00 0.00 N ATOM 161 CA GLY A 1 -0.337 -2.128 4.983 1.00 0.00 C ATOM 162 C GLY A 1 1.039 -1.499 5.043 1.00 0.00 C ATOM 163 O GLY A 1 1.336 -0.725 5.949 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.712 -2.796 3.621 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.079 -1.256 3.286 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.135 -2.640 3.011 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.026 -1.546 5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.295 -3.128 5.414 1.00 0.00 H new ATOM 167 N GLY A 2 1.879 -1.833 4.077 1.00 0.00 N ATOM 168 CA GLY A 2 3.223 -1.297 4.038 1.00 0.00 C ATOM 169 C GLY A 2 3.870 -1.543 2.704 1.00 0.00 C ATOM 170 O GLY A 2 3.290 -1.238 1.664 1.00 0.00 O ATOM 0 H GLY A 2 1.652 -2.470 3.314 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.196 -0.226 4.240 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.822 -1.754 4.825 1.00 0.00 H new ATOM 174 N ALA A 3 5.057 -2.105 2.736 1.00 0.00 N ATOM 175 CA ALA A 3 5.782 -2.423 1.517 1.00 0.00 C ATOM 176 C ALA A 3 5.167 -3.655 0.862 1.00 0.00 C ATOM 177 O ALA A 3 4.854 -4.631 1.543 1.00 0.00 O ATOM 178 CB ALA A 3 7.256 -2.652 1.818 1.00 0.00 C ATOM 0 H ALA A 3 5.547 -2.354 3.595 1.00 0.00 H new ATOM 0 HA ALA A 3 5.706 -1.582 0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.783 -2.889 0.894 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.682 -1.750 2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.360 -3.481 2.518 1.00 0.00 H new ATOM 184 N GLY A 4 4.984 -3.604 -0.447 1.00 0.00 N ATOM 185 CA GLY A 4 4.399 -4.724 -1.153 1.00 0.00 C ATOM 186 C GLY A 4 4.302 -4.470 -2.640 1.00 0.00 C ATOM 187 O GLY A 4 5.202 -3.870 -3.230 1.00 0.00 O ATOM 0 H GLY A 4 5.230 -2.807 -1.034 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.999 -5.617 -0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.405 -4.924 -0.754 1.00 0.00 H new ATOM 191 N HIS A 5 3.217 -4.924 -3.253 1.00 0.00 N ATOM 192 CA HIS A 5 3.020 -4.739 -4.686 1.00 0.00 C ATOM 193 C HIS A 5 1.617 -4.227 -4.983 1.00 0.00 C ATOM 194 O HIS A 5 1.438 -3.316 -5.789 1.00 0.00 O ATOM 195 CB HIS A 5 3.260 -6.047 -5.453 1.00 0.00 C ATOM 196 CG HIS A 5 4.653 -6.589 -5.326 1.00 0.00 C ATOM 197 ND1 HIS A 5 5.120 -7.219 -4.192 1.00 0.00 N ATOM 198 CD2 HIS A 5 5.690 -6.576 -6.195 1.00 0.00 C ATOM 199 CE1 HIS A 5 6.377 -7.566 -4.365 1.00 0.00 C ATOM 200 NE2 HIS A 5 6.750 -7.190 -5.574 1.00 0.00 N ATOM 0 H HIS A 5 2.461 -5.422 -2.783 1.00 0.00 H new ATOM 0 HA HIS A 5 3.747 -3.998 -5.018 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.556 -6.799 -5.096 1.00 0.00 H new ATOM 0 HB3 HIS A 5 3.042 -5.881 -6.508 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.574 -7.390 -3.348 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.685 -6.160 -7.192 1.00 0.00 H new ATOM 0 HE1 HIS A 5 6.998 -8.072 -3.641 1.00 0.00 H new ATOM 209 N VAL A 6 0.625 -4.814 -4.330 1.00 0.00 N ATOM 210 CA VAL A 6 -0.759 -4.412 -4.529 1.00 0.00 C ATOM 211 C VAL A 6 -1.143 -3.338 -3.517 1.00 0.00 C ATOM 212 O VAL A 6 -0.956 -3.520 -2.317 1.00 0.00 O ATOM 213 CB VAL A 6 -1.720 -5.614 -4.394 1.00 0.00 C ATOM 214 CG1 VAL A 6 -3.136 -5.223 -4.793 1.00 0.00 C ATOM 215 CG2 VAL A 6 -1.233 -6.789 -5.229 1.00 0.00 C ATOM 0 H VAL A 6 0.753 -5.570 -3.658 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.847 -4.014 -5.540 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.734 -5.920 -3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.794 -6.086 -4.690 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.487 -4.419 -4.146 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.142 -4.884 -5.829 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.924 -7.625 -5.119 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.183 -6.494 -6.277 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.242 -7.091 -4.889 1.00 0.00 H new ATOM 225 N PRO A 7 -1.668 -2.198 -3.985 1.00 0.00 N ATOM 226 CA PRO A 7 -2.064 -1.090 -3.109 1.00 0.00 C ATOM 227 C PRO A 7 -3.188 -1.471 -2.145 1.00 0.00 C ATOM 228 O PRO A 7 -4.119 -2.193 -2.509 1.00 0.00 O ATOM 229 CB PRO A 7 -2.533 -0.003 -4.083 1.00 0.00 C ATOM 230 CG PRO A 7 -2.832 -0.715 -5.357 1.00 0.00 C ATOM 231 CD PRO A 7 -1.902 -1.892 -5.406 1.00 0.00 C ATOM 0 HA PRO A 7 -1.242 -0.775 -2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.416 0.510 -3.703 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.762 0.754 -4.228 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.872 -1.039 -5.387 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.677 -0.060 -6.215 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.349 -2.736 -5.931 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.974 -1.650 -5.924 1.00 0.00 H new