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= 1.14 (180deg=-0.0912) USER MOD Set 1.2: B 18 SER OG : rot -26:sc= 1.46 USER MOD Single : A 5 HIS : no HE2:sc= -0.744! C(o=-0.74!,f=-7.4!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 1.511 1.687 -0.293 1.00 0.00 N ATOM 100 CA SER B 18 2.009 0.511 0.394 1.00 0.00 C ATOM 101 C SER B 18 1.606 -0.740 -0.371 1.00 0.00 C ATOM 102 O SER B 18 1.037 -0.648 -1.462 1.00 0.00 O ATOM 103 CB SER B 18 1.487 0.468 1.828 1.00 0.00 C ATOM 104 OG SER B 18 0.144 0.919 1.897 1.00 0.00 O ATOM 0 HA SER B 18 3.097 0.557 0.437 1.00 0.00 H new ATOM 0 HB2 SER B 18 1.552 -0.550 2.211 1.00 0.00 H new ATOM 0 HB3 SER B 18 2.116 1.089 2.466 1.00 0.00 H new ATOM 0 HG SER B 18 -0.034 1.533 1.154 1.00 0.00 H new ATOM 110 N PHE B 19 1.909 -1.902 0.187 1.00 0.00 N ATOM 111 CA PHE B 19 1.588 -3.165 -0.465 1.00 0.00 C ATOM 112 C PHE B 19 1.086 -4.189 0.546 1.00 0.00 C ATOM 113 O PHE B 19 1.144 -3.968 1.756 1.00 0.00 O ATOM 114 CB PHE B 19 2.823 -3.743 -1.179 1.00 0.00 C ATOM 115 CG PHE B 19 3.457 -2.832 -2.198 1.00 0.00 C ATOM 116 CD1 PHE B 19 4.305 -1.806 -1.807 1.00 0.00 C ATOM 117 CD2 PHE B 19 3.218 -3.016 -3.550 1.00 0.00 C ATOM 118 CE1 PHE B 19 4.895 -0.979 -2.743 1.00 0.00 C ATOM 119 CE2 PHE B 19 3.807 -2.193 -4.491 1.00 0.00 C ATOM 120 CZ PHE B 19 4.646 -1.173 -4.087 1.00 0.00 C ATOM 0 H PHE B 19 2.376 -1.998 1.089 1.00 0.00 H new ATOM 0 HA PHE B 19 0.805 -2.961 -1.196 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.571 -3.999 -0.428 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.536 -4.671 -1.673 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.506 -1.652 -0.757 1.00 0.00 H new ATOM 0 HD2 PHE B 19 2.563 -3.812 -3.873 1.00 0.00 H new ATOM 0 HE1 PHE B 19 5.550 -0.182 -2.424 1.00 0.00 H new ATOM 0 HE2 PHE B 19 3.611 -2.347 -5.542 1.00 0.00 H new ATOM 0 HZ PHE B 19 5.106 -0.528 -4.821 1.00 0.00 H new ATOM 130 N TYR B 20 0.608 -5.309 0.030 1.00 0.00 N ATOM 131 CA TYR B 20 0.112 -6.403 0.856 1.00 0.00 C ATOM 132 C TYR B 20 0.260 -7.716 0.114 1.00 0.00 C ATOM 133 O TYR B 20 0.448 -7.729 -1.104 1.00 0.00 O ATOM 134 CB TYR B 20 -1.350 -6.201 1.272 1.00 0.00 C ATOM 135 CG TYR B 20 -2.347 -6.182 0.127 1.00 0.00 C ATOM 136 CD1 TYR B 20 -2.858 -7.362 -0.401 1.00 0.00 C ATOM 137 CD2 TYR B 20 -2.780 -4.983 -0.418 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.771 -7.343 -1.438 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.691 -4.955 -1.454 1.00 0.00 C ATOM 140 CZ TYR B 20 -4.184 -6.137 -1.961 1.00 0.00 C ATOM 141 OH TYR B 20 -5.092 -6.111 -2.993 1.00 0.00 O ATOM 0 H TYR B 20 0.552 -5.488 -0.973 1.00 0.00 H new ATOM 0 HA TYR B 20 0.710 -6.421 1.767 1.00 0.00 H new ATOM 0 HB2 TYR B 20 -1.628 -6.997 1.963 1.00 0.00 H new ATOM 0 HB3 TYR B 20 -1.430 -5.261 1.819 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -2.536 -8.309 0.006 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -2.397 -4.053 -0.024 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -4.159 -8.269 -1.837 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -4.016 -4.011 -1.865 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.277 -5.182 -3.243 1.00 0.00 H new ATOM 151 N GLY B 21 0.180 -8.803 0.857 1.00 0.00 N ATOM 152 CA GLY B 21 0.310 -10.124 0.269 1.00 0.00 C ATOM 153 C GLY B 21 1.643 -10.314 -0.425 1.00 0.00 C ATOM 154 O GLY B 21 1.668 -10.862 -1.541 1.00 0.00 O ATOM 155 OXT GLY B 21 2.675 -9.892 0.135 1.00 0.00 O ATOM 0 H GLY B 21 0.026 -8.799 1.865 1.00 0.00 H new ATOM 0 HA2 GLY B 21 0.197 -10.879 1.047 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.496 -10.282 -0.447 1.00 0.00 H new ATOM 160 N GLY A 1 -1.220 -1.324 2.720 1.00 0.00 N ATOM 161 CA GLY A 1 -1.309 -1.621 4.133 1.00 0.00 C ATOM 162 C GLY A 1 0.056 -1.634 4.786 1.00 0.00 C ATOM 163 O GLY A 1 0.227 -1.135 5.897 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.176 -1.290 2.312 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.754 -0.404 2.587 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.666 -2.065 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.940 -0.879 4.622 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.789 -2.590 4.272 1.00 0.00 H new ATOM 167 N GLY A 2 1.028 -2.208 4.092 1.00 0.00 N ATOM 168 CA GLY A 2 2.376 -2.284 4.614 1.00 0.00 C ATOM 169 C GLY A 2 3.323 -2.879 3.607 1.00 0.00 C ATOM 170 O GLY A 2 3.374 -2.444 2.455 1.00 0.00 O ATOM 0 H GLY A 2 0.905 -2.625 3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.717 -1.287 4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.383 -2.887 5.522 1.00 0.00 H new ATOM 174 N ALA A 3 4.053 -3.882 4.036 1.00 0.00 N ATOM 175 CA ALA A 3 4.987 -4.575 3.167 1.00 0.00 C ATOM 176 C ALA A 3 4.295 -5.774 2.531 1.00 0.00 C ATOM 177 O ALA A 3 3.616 -6.535 3.219 1.00 0.00 O ATOM 178 CB ALA A 3 6.218 -5.015 3.947 1.00 0.00 C ATOM 0 H ALA A 3 4.020 -4.242 4.990 1.00 0.00 H new ATOM 0 HA ALA A 3 5.315 -3.896 2.380 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.906 -5.533 3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.712 -4.141 4.371 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.918 -5.687 4.751 1.00 0.00 H new ATOM 184 N GLY A 4 4.455 -5.936 1.227 1.00 0.00 N ATOM 185 CA GLY A 4 3.824 -7.046 0.543 1.00 0.00 C ATOM 186 C GLY A 4 4.187 -7.100 -0.924 1.00 0.00 C ATOM 187 O GLY A 4 5.338 -6.861 -1.291 1.00 0.00 O ATOM 0 H GLY A 4 5.009 -5.321 0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.119 -7.980 1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.742 -6.964 0.644 1.00 0.00 H new ATOM 191 N HIS A 5 3.212 -7.417 -1.767 1.00 0.00 N ATOM 192 CA HIS A 5 3.448 -7.506 -3.204 1.00 0.00 C ATOM 193 C HIS A 5 2.399 -6.723 -3.984 1.00 0.00 C ATOM 194 O HIS A 5 2.729 -5.996 -4.919 1.00 0.00 O ATOM 195 CB HIS A 5 3.451 -8.967 -3.673 1.00 0.00 C ATOM 196 CG HIS A 5 4.523 -9.811 -3.050 1.00 0.00 C ATOM 197 ND1 HIS A 5 4.457 -10.289 -1.761 1.00 0.00 N ATOM 198 CD2 HIS A 5 5.706 -10.243 -3.545 1.00 0.00 C ATOM 199 CE1 HIS A 5 5.546 -10.974 -1.486 1.00 0.00 C ATOM 200 NE2 HIS A 5 6.324 -10.965 -2.553 1.00 0.00 N ATOM 0 H HIS A 5 2.253 -7.616 -1.482 1.00 0.00 H new ATOM 0 HA HIS A 5 4.428 -7.070 -3.397 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.480 -9.410 -3.451 1.00 0.00 H new ATOM 0 HB3 HIS A 5 3.571 -8.989 -4.756 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.681 -10.135 -1.117 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.093 -10.055 -4.536 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.766 -11.461 -0.547 1.00 0.00 H new ATOM 209 N VAL A 6 1.138 -6.873 -3.601 1.00 0.00 N ATOM 210 CA VAL A 6 0.052 -6.174 -4.274 1.00 0.00 C ATOM 211 C VAL A 6 -0.103 -4.770 -3.698 1.00 0.00 C ATOM 212 O VAL A 6 -0.223 -4.605 -2.487 1.00 0.00 O ATOM 213 CB VAL A 6 -1.283 -6.938 -4.140 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.355 -6.313 -5.021 1.00 0.00 C ATOM 215 CG2 VAL A 6 -1.098 -8.409 -4.481 1.00 0.00 C ATOM 0 H VAL A 6 0.843 -7.471 -2.829 1.00 0.00 H new ATOM 0 HA VAL A 6 0.304 -6.112 -5.333 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.611 -6.866 -3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.286 -6.868 -4.910 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.512 -5.277 -4.723 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.035 -6.346 -6.062 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.051 -8.929 -4.380 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.741 -8.503 -5.506 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.370 -8.851 -3.801 1.00 0.00 H new ATOM 225 N PRO A 7 -0.081 -3.740 -4.554 1.00 0.00 N ATOM 226 CA PRO A 7 -0.201 -2.343 -4.121 1.00 0.00 C ATOM 227 C PRO A 7 -1.557 -2.022 -3.494 1.00 0.00 C ATOM 228 O PRO A 7 -2.604 -2.438 -3.992 1.00 0.00 O ATOM 229 CB PRO A 7 -0.012 -1.537 -5.414 1.00 0.00 C ATOM 230 CG PRO A 7 0.594 -2.488 -6.389 1.00 0.00 C ATOM 231 CD PRO A 7 0.085 -3.847 -6.010 1.00 0.00 C ATOM 0 HA PRO A 7 0.528 -2.111 -3.345 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.964 -1.153 -5.780 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.637 -0.677 -5.249 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.309 -2.235 -7.410 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.682 -2.452 -6.344 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.856 -4.079 -6.508 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.791 -4.633 -6.280 1.00 0.00 H new