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+ 146:sc= -0.967 (180deg=-2.59!) USER MOD Set 1.2: B 18 SER OG : rot -16:sc= 0.691 USER MOD Single : A 5 HIS : no HE2:sc= -0.439! C(o=-0.44!,f=-7.3!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 -0.774 1.996 4.036 1.00 0.00 N ATOM 100 CA SER B 18 0.324 1.048 4.095 1.00 0.00 C ATOM 101 C SER B 18 0.316 0.113 2.892 1.00 0.00 C ATOM 102 O SER B 18 -0.642 0.085 2.123 1.00 0.00 O ATOM 103 CB SER B 18 0.241 0.260 5.395 1.00 0.00 C ATOM 104 OG SER B 18 -1.105 0.146 5.827 1.00 0.00 O ATOM 0 HA SER B 18 1.264 1.599 4.068 1.00 0.00 H new ATOM 0 HB2 SER B 18 0.668 -0.733 5.252 1.00 0.00 H new ATOM 0 HB3 SER B 18 0.834 0.754 6.164 1.00 0.00 H new ATOM 0 HG SER B 18 -1.657 0.804 5.354 1.00 0.00 H new ATOM 110 N PHE B 19 1.398 -0.632 2.729 1.00 0.00 N ATOM 111 CA PHE B 19 1.548 -1.564 1.614 1.00 0.00 C ATOM 112 C PHE B 19 2.120 -2.889 2.102 1.00 0.00 C ATOM 113 O PHE B 19 2.439 -3.043 3.283 1.00 0.00 O ATOM 114 CB PHE B 19 2.486 -0.986 0.539 1.00 0.00 C ATOM 115 CG PHE B 19 1.913 0.148 -0.273 1.00 0.00 C ATOM 116 CD1 PHE B 19 1.614 1.370 0.309 1.00 0.00 C ATOM 117 CD2 PHE B 19 1.679 -0.014 -1.627 1.00 0.00 C ATOM 118 CE1 PHE B 19 1.092 2.403 -0.444 1.00 0.00 C ATOM 119 CE2 PHE B 19 1.157 1.015 -2.385 1.00 0.00 C ATOM 120 CZ PHE B 19 0.863 2.225 -1.793 1.00 0.00 C ATOM 0 H PHE B 19 2.197 -0.610 3.362 1.00 0.00 H new ATOM 0 HA PHE B 19 0.560 -1.725 1.183 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.398 -0.639 1.025 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.772 -1.789 -0.140 1.00 0.00 H new ATOM 0 HD1 PHE B 19 1.791 1.516 1.364 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.908 -0.959 -2.098 1.00 0.00 H new ATOM 0 HE1 PHE B 19 0.863 3.350 0.023 1.00 0.00 H new ATOM 0 HE2 PHE B 19 0.979 0.872 -3.441 1.00 0.00 H new ATOM 0 HZ PHE B 19 0.454 3.032 -2.384 1.00 0.00 H new ATOM 130 N TYR B 20 2.248 -3.829 1.180 1.00 0.00 N ATOM 131 CA TYR B 20 2.796 -5.149 1.470 1.00 0.00 C ATOM 132 C TYR B 20 3.177 -5.844 0.178 1.00 0.00 C ATOM 133 O TYR B 20 2.752 -5.432 -0.902 1.00 0.00 O ATOM 134 CB TYR B 20 1.814 -6.021 2.261 1.00 0.00 C ATOM 135 CG TYR B 20 0.512 -6.329 1.546 1.00 0.00 C ATOM 136 CD1 TYR B 20 0.396 -7.433 0.708 1.00 0.00 C ATOM 137 CD2 TYR B 20 -0.599 -5.519 1.713 1.00 0.00 C ATOM 138 CE1 TYR B 20 -0.792 -7.716 0.061 1.00 0.00 C ATOM 139 CE2 TYR B 20 -1.790 -5.793 1.070 1.00 0.00 C ATOM 140 CZ TYR B 20 -1.882 -6.892 0.247 1.00 0.00 C ATOM 141 OH TYR B 20 -3.067 -7.169 -0.394 1.00 0.00 O ATOM 0 H TYR B 20 1.975 -3.700 0.206 1.00 0.00 H new ATOM 0 HA TYR B 20 3.681 -5.008 2.090 1.00 0.00 H new ATOM 0 HB2 TYR B 20 2.306 -6.961 2.510 1.00 0.00 H new ATOM 0 HB3 TYR B 20 1.585 -5.522 3.202 1.00 0.00 H new ATOM 0 HD1 TYR B 20 1.248 -8.080 0.560 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -0.533 -4.656 2.359 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -0.866 -8.577 -0.586 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -2.645 -5.148 1.212 1.00 0.00 H new ATOM 0 HH TYR B 20 -3.734 -6.492 -0.155 1.00 0.00 H new ATOM 151 N GLY B 21 3.980 -6.884 0.303 1.00 0.00 N ATOM 152 CA GLY B 21 4.424 -7.633 -0.859 1.00 0.00 C ATOM 153 C GLY B 21 5.190 -6.769 -1.840 1.00 0.00 C ATOM 154 O GLY B 21 5.957 -5.891 -1.393 1.00 0.00 O ATOM 155 OXT GLY B 21 5.017 -6.946 -3.059 1.00 0.00 O ATOM 0 H GLY B 21 4.337 -7.229 1.194 1.00 0.00 H new ATOM 0 HA2 GLY B 21 5.056 -8.460 -0.536 1.00 0.00 H new ATOM 0 HA3 GLY B 21 3.560 -8.069 -1.360 1.00 0.00 H new ATOM 160 N GLY A 1 0.470 -3.061 5.402 1.00 0.00 N ATOM 161 CA GLY A 1 1.106 -3.110 6.706 1.00 0.00 C ATOM 162 C GLY A 1 2.261 -2.136 6.833 1.00 0.00 C ATOM 163 O GLY A 1 2.413 -1.473 7.855 1.00 0.00 O ATOM 0 H1 GLY A 1 0.141 -4.012 5.140 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.341 -2.411 5.436 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.154 -2.725 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.365 -2.891 7.475 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.468 -4.121 6.891 1.00 0.00 H new ATOM 167 N GLY A 2 3.074 -2.052 5.792 1.00 0.00 N ATOM 168 CA GLY A 2 4.216 -1.160 5.803 1.00 0.00 C ATOM 169 C GLY A 2 4.743 -0.933 4.413 1.00 0.00 C ATOM 170 O GLY A 2 3.991 -0.572 3.511 1.00 0.00 O ATOM 0 H GLY A 2 2.963 -2.590 4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.931 -0.206 6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.003 -1.581 6.429 1.00 0.00 H new ATOM 174 N ALA A 3 6.024 -1.158 4.240 1.00 0.00 N ATOM 175 CA ALA A 3 6.655 -1.003 2.940 1.00 0.00 C ATOM 176 C ALA A 3 6.355 -2.223 2.075 1.00 0.00 C ATOM 177 O ALA A 3 6.446 -3.357 2.546 1.00 0.00 O ATOM 178 CB ALA A 3 8.156 -0.811 3.095 1.00 0.00 C ATOM 0 H ALA A 3 6.657 -1.451 4.984 1.00 0.00 H new ATOM 0 HA ALA A 3 6.251 -0.116 2.452 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.612 -0.697 2.111 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.349 0.081 3.690 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.584 -1.680 3.594 1.00 0.00 H new ATOM 184 N GLY A 4 5.988 -1.993 0.823 1.00 0.00 N ATOM 185 CA GLY A 4 5.679 -3.095 -0.065 1.00 0.00 C ATOM 186 C GLY A 4 5.295 -2.627 -1.452 1.00 0.00 C ATOM 187 O GLY A 4 5.843 -1.643 -1.953 1.00 0.00 O ATOM 0 H GLY A 4 5.899 -1.066 0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.543 -3.756 -0.134 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.862 -3.680 0.357 1.00 0.00 H new ATOM 191 N HIS A 5 4.359 -3.329 -2.078 1.00 0.00 N ATOM 192 CA HIS A 5 3.912 -2.976 -3.421 1.00 0.00 C ATOM 193 C HIS A 5 2.392 -2.894 -3.487 1.00 0.00 C ATOM 194 O HIS A 5 1.839 -1.982 -4.099 1.00 0.00 O ATOM 195 CB HIS A 5 4.417 -3.990 -4.457 1.00 0.00 C ATOM 196 CG HIS A 5 5.911 -4.074 -4.557 1.00 0.00 C ATOM 197 ND1 HIS A 5 6.699 -4.692 -3.611 1.00 0.00 N ATOM 198 CD2 HIS A 5 6.763 -3.598 -5.495 1.00 0.00 C ATOM 199 CE1 HIS A 5 7.964 -4.593 -3.955 1.00 0.00 C ATOM 200 NE2 HIS A 5 8.035 -3.933 -5.097 1.00 0.00 N ATOM 0 H HIS A 5 3.895 -4.145 -1.679 1.00 0.00 H new ATOM 0 HA HIS A 5 4.330 -1.997 -3.655 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.025 -4.975 -4.205 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.013 -3.726 -5.434 1.00 0.00 H new ATOM 0 HD1 HIS A 5 6.353 -5.156 -2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.493 -3.056 -6.389 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.803 -4.985 -3.398 1.00 0.00 H new ATOM 209 N VAL A 6 1.721 -3.847 -2.856 1.00 0.00 N ATOM 210 CA VAL A 6 0.266 -3.875 -2.844 1.00 0.00 C ATOM 211 C VAL A 6 -0.262 -3.083 -1.651 1.00 0.00 C ATOM 212 O VAL A 6 0.148 -3.318 -0.517 1.00 0.00 O ATOM 213 CB VAL A 6 -0.269 -5.323 -2.782 1.00 0.00 C ATOM 214 CG1 VAL A 6 -1.778 -5.353 -2.982 1.00 0.00 C ATOM 215 CG2 VAL A 6 0.427 -6.199 -3.814 1.00 0.00 C ATOM 0 H VAL A 6 2.162 -4.612 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.084 -3.420 -3.771 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.050 -5.722 -1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.131 -6.383 -2.934 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.260 -4.767 -2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.024 -4.930 -3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.035 -7.214 -3.753 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.246 -5.799 -4.812 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.499 -6.211 -3.617 1.00 0.00 H new ATOM 225 N PRO A 7 -1.162 -2.121 -1.892 1.00 0.00 N ATOM 226 CA PRO A 7 -1.733 -1.281 -0.834 1.00 0.00 C ATOM 227 C PRO A 7 -2.637 -2.059 0.122 1.00 0.00 C ATOM 228 O PRO A 7 -3.420 -2.911 -0.301 1.00 0.00 O ATOM 229 CB PRO A 7 -2.555 -0.232 -1.599 1.00 0.00 C ATOM 230 CG PRO A 7 -2.114 -0.336 -3.020 1.00 0.00 C ATOM 231 CD PRO A 7 -1.685 -1.759 -3.215 1.00 0.00 C ATOM 0 HA PRO A 7 -0.951 -0.858 -0.204 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.623 -0.426 -1.505 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.377 0.769 -1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.925 -0.076 -3.700 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.293 0.351 -3.225 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.518 -2.397 -3.510 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.924 -1.850 -3.990 1.00 0.00 H new