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+ 179:sc= 0.941 (180deg=0.82) USER MOD Set 1.2: B 18 SER OG : rot -16:sc= 0.756 USER MOD Single : A 5 HIS : no HE2:sc= -0.518! C(o=-0.52!,f=-7.5!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 -1.295 1.953 -0.098 1.00 0.00 N ATOM 100 CA SER B 18 -0.195 1.285 -0.774 1.00 0.00 C ATOM 101 C SER B 18 -0.181 -0.203 -0.441 1.00 0.00 C ATOM 102 O SER B 18 -1.180 -0.740 0.030 1.00 0.00 O ATOM 103 CB SER B 18 1.117 1.965 -0.385 1.00 0.00 C ATOM 104 OG SER B 18 1.034 2.517 0.922 1.00 0.00 O ATOM 0 HA SER B 18 -0.323 1.367 -1.853 1.00 0.00 H new ATOM 0 HB2 SER B 18 1.932 1.243 -0.428 1.00 0.00 H new ATOM 0 HB3 SER B 18 1.350 2.752 -1.102 1.00 0.00 H new ATOM 0 HG SER B 18 0.095 2.566 1.197 1.00 0.00 H new ATOM 110 N PHE B 19 0.940 -0.866 -0.700 1.00 0.00 N ATOM 111 CA PHE B 19 1.072 -2.299 -0.443 1.00 0.00 C ATOM 112 C PHE B 19 2.429 -2.609 0.174 1.00 0.00 C ATOM 113 O PHE B 19 3.256 -1.714 0.369 1.00 0.00 O ATOM 114 CB PHE B 19 0.934 -3.106 -1.747 1.00 0.00 C ATOM 115 CG PHE B 19 -0.350 -2.894 -2.506 1.00 0.00 C ATOM 116 CD1 PHE B 19 -0.554 -1.744 -3.255 1.00 0.00 C ATOM 117 CD2 PHE B 19 -1.351 -3.850 -2.473 1.00 0.00 C ATOM 118 CE1 PHE B 19 -1.731 -1.554 -3.954 1.00 0.00 C ATOM 119 CE2 PHE B 19 -2.530 -3.665 -3.170 1.00 0.00 C ATOM 120 CZ PHE B 19 -2.720 -2.516 -3.911 1.00 0.00 C ATOM 0 H PHE B 19 1.777 -0.433 -1.090 1.00 0.00 H new ATOM 0 HA PHE B 19 0.277 -2.581 0.247 1.00 0.00 H new ATOM 0 HB2 PHE B 19 1.769 -2.853 -2.401 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.025 -4.166 -1.510 1.00 0.00 H new ATOM 0 HD1 PHE B 19 0.216 -0.988 -3.292 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -1.209 -4.751 -1.895 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -1.877 -0.654 -4.533 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -3.302 -4.419 -3.135 1.00 0.00 H new ATOM 0 HZ PHE B 19 -3.641 -2.370 -4.456 1.00 0.00 H new ATOM 130 N TYR B 20 2.646 -3.882 0.457 1.00 0.00 N ATOM 131 CA TYR B 20 3.902 -4.363 1.023 1.00 0.00 C ATOM 132 C TYR B 20 4.009 -5.867 0.843 1.00 0.00 C ATOM 133 O TYR B 20 3.011 -6.535 0.565 1.00 0.00 O ATOM 134 CB TYR B 20 4.068 -3.986 2.506 1.00 0.00 C ATOM 135 CG TYR B 20 2.945 -4.428 3.429 1.00 0.00 C ATOM 136 CD1 TYR B 20 2.635 -5.772 3.608 1.00 0.00 C ATOM 137 CD2 TYR B 20 2.209 -3.492 4.137 1.00 0.00 C ATOM 138 CE1 TYR B 20 1.621 -6.163 4.460 1.00 0.00 C ATOM 139 CE2 TYR B 20 1.193 -3.875 4.992 1.00 0.00 C ATOM 140 CZ TYR B 20 0.903 -5.211 5.149 1.00 0.00 C ATOM 141 OH TYR B 20 -0.109 -5.596 5.997 1.00 0.00 O ATOM 0 H TYR B 20 1.956 -4.617 0.301 1.00 0.00 H new ATOM 0 HA TYR B 20 4.710 -3.871 0.482 1.00 0.00 H new ATOM 0 HB2 TYR B 20 5.002 -4.416 2.869 1.00 0.00 H new ATOM 0 HB3 TYR B 20 4.167 -2.903 2.577 1.00 0.00 H new ATOM 0 HD1 TYR B 20 3.197 -6.522 3.072 1.00 0.00 H new ATOM 0 HD2 TYR B 20 2.434 -2.442 4.018 1.00 0.00 H new ATOM 0 HE1 TYR B 20 1.392 -7.211 4.585 1.00 0.00 H new ATOM 0 HE2 TYR B 20 0.630 -3.130 5.534 1.00 0.00 H new ATOM 0 HH TYR B 20 -0.514 -4.802 6.405 1.00 0.00 H new ATOM 151 N GLY B 21 5.218 -6.382 0.988 1.00 0.00 N ATOM 152 CA GLY B 21 5.448 -7.806 0.831 1.00 0.00 C ATOM 153 C GLY B 21 5.112 -8.289 -0.565 1.00 0.00 C ATOM 154 O GLY B 21 4.567 -9.397 -0.704 1.00 0.00 O ATOM 155 OXT GLY B 21 5.374 -7.545 -1.534 1.00 0.00 O ATOM 0 H GLY B 21 6.051 -5.838 1.213 1.00 0.00 H new ATOM 0 HA2 GLY B 21 6.492 -8.030 1.050 1.00 0.00 H new ATOM 0 HA3 GLY B 21 4.846 -8.352 1.557 1.00 0.00 H new ATOM 160 N GLY A 1 2.732 0.322 2.360 1.00 0.00 N ATOM 161 CA GLY A 1 3.797 1.307 2.373 1.00 0.00 C ATOM 162 C GLY A 1 4.162 1.794 0.985 1.00 0.00 C ATOM 163 O GLY A 1 4.349 2.993 0.766 1.00 0.00 O ATOM 0 H1 GLY A 1 2.535 0.011 3.333 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.874 0.744 1.950 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.023 -0.496 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.492 2.157 2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.679 0.876 2.846 1.00 0.00 H new ATOM 167 N GLY A 2 4.253 0.864 0.047 1.00 0.00 N ATOM 168 CA GLY A 2 4.595 1.199 -1.319 1.00 0.00 C ATOM 169 C GLY A 2 4.293 0.054 -2.244 1.00 0.00 C ATOM 170 O GLY A 2 3.189 -0.488 -2.228 1.00 0.00 O ATOM 0 H GLY A 2 4.094 -0.130 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.037 2.081 -1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.653 1.453 -1.381 1.00 0.00 H new ATOM 174 N ALA A 3 5.273 -0.327 -3.030 1.00 0.00 N ATOM 175 CA ALA A 3 5.119 -1.442 -3.949 1.00 0.00 C ATOM 176 C ALA A 3 5.185 -2.755 -3.175 1.00 0.00 C ATOM 177 O ALA A 3 6.067 -2.939 -2.337 1.00 0.00 O ATOM 178 CB ALA A 3 6.193 -1.399 -5.026 1.00 0.00 C ATOM 0 H ALA A 3 6.191 0.118 -3.055 1.00 0.00 H new ATOM 0 HA ALA A 3 4.148 -1.368 -4.439 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.062 -2.242 -5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.111 -0.467 -5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.177 -1.458 -4.561 1.00 0.00 H new ATOM 184 N GLY A 4 4.251 -3.654 -3.444 1.00 0.00 N ATOM 185 CA GLY A 4 4.232 -4.926 -2.752 1.00 0.00 C ATOM 186 C GLY A 4 3.100 -5.813 -3.219 1.00 0.00 C ATOM 187 O GLY A 4 2.769 -5.828 -4.405 1.00 0.00 O ATOM 0 H GLY A 4 3.506 -3.526 -4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.181 -5.438 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.137 -4.753 -1.680 1.00 0.00 H new ATOM 191 N HIS A 5 2.504 -6.557 -2.295 1.00 0.00 N ATOM 192 CA HIS A 5 1.404 -7.453 -2.634 1.00 0.00 C ATOM 193 C HIS A 5 0.238 -7.280 -1.667 1.00 0.00 C ATOM 194 O HIS A 5 -0.915 -7.195 -2.086 1.00 0.00 O ATOM 195 CB HIS A 5 1.861 -8.918 -2.629 1.00 0.00 C ATOM 196 CG HIS A 5 2.921 -9.235 -3.641 1.00 0.00 C ATOM 197 ND1 HIS A 5 4.241 -8.869 -3.494 1.00 0.00 N ATOM 198 CD2 HIS A 5 2.845 -9.874 -4.832 1.00 0.00 C ATOM 199 CE1 HIS A 5 4.930 -9.263 -4.544 1.00 0.00 C ATOM 200 NE2 HIS A 5 4.107 -9.878 -5.374 1.00 0.00 N ATOM 0 H HIS A 5 2.762 -6.558 -1.308 1.00 0.00 H new ATOM 0 HA HIS A 5 1.072 -7.191 -3.639 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.236 -9.166 -1.636 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.997 -9.557 -2.812 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.626 -8.369 -2.693 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.957 -10.301 -5.274 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.988 -9.110 -4.700 1.00 0.00 H new ATOM 209 N VAL A 6 0.539 -7.226 -0.377 1.00 0.00 N ATOM 210 CA VAL A 6 -0.494 -7.061 0.635 1.00 0.00 C ATOM 211 C VAL A 6 -0.801 -5.580 0.830 1.00 0.00 C ATOM 212 O VAL A 6 0.103 -4.781 1.074 1.00 0.00 O ATOM 213 CB VAL A 6 -0.076 -7.687 1.983 1.00 0.00 C ATOM 214 CG1 VAL A 6 -1.230 -7.659 2.976 1.00 0.00 C ATOM 215 CG2 VAL A 6 0.425 -9.110 1.782 1.00 0.00 C ATOM 0 H VAL A 6 1.487 -7.294 -0.008 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.387 -7.579 0.285 1.00 0.00 H new ATOM 0 HB VAL A 6 0.739 -7.091 2.394 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.911 -8.105 3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.536 -6.627 3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.070 -8.224 2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.715 -9.533 2.744 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.367 -9.716 1.343 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.287 -9.101 1.115 1.00 0.00 H new ATOM 225 N PRO A 7 -2.076 -5.191 0.699 1.00 0.00 N ATOM 226 CA PRO A 7 -2.503 -3.796 0.838 1.00 0.00 C ATOM 227 C PRO A 7 -2.341 -3.252 2.255 1.00 0.00 C ATOM 228 O PRO A 7 -2.623 -3.938 3.238 1.00 0.00 O ATOM 229 CB PRO A 7 -3.990 -3.822 0.453 1.00 0.00 C ATOM 230 CG PRO A 7 -4.204 -5.135 -0.222 1.00 0.00 C ATOM 231 CD PRO A 7 -3.205 -6.076 0.381 1.00 0.00 C ATOM 0 HA PRO A 7 -1.893 -3.141 0.215 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.625 -3.725 1.334 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.238 -2.994 -0.211 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.222 -5.493 -0.066 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.059 -5.049 -1.299 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.598 -6.567 1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.918 -6.863 -0.316 1.00 0.00 H new