USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 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+ 175:sc= 1.06 (180deg=-0.131) USER MOD Set 1.2: B 18 SER OG : rot -18:sc= 1.47 USER MOD Single : A 5 HIS : no HD1:sc= -0.42 X(o=-0.42,f=-0.12) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 2.450 0.282 1.380 1.00 0.00 N ATOM 100 CA SER B 18 2.920 -1.084 1.517 1.00 0.00 C ATOM 101 C SER B 18 2.055 -2.035 0.703 1.00 0.00 C ATOM 102 O SER B 18 1.085 -1.616 0.064 1.00 0.00 O ATOM 103 CB SER B 18 2.933 -1.497 2.987 1.00 0.00 C ATOM 104 OG SER B 18 1.813 -0.965 3.677 1.00 0.00 O ATOM 0 HA SER B 18 3.939 -1.137 1.133 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.928 -2.584 3.062 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.853 -1.149 3.458 1.00 0.00 H new ATOM 0 HG SER B 18 1.433 -0.224 3.161 1.00 0.00 H new ATOM 110 N PHE B 19 2.420 -3.307 0.718 1.00 0.00 N ATOM 111 CA PHE B 19 1.697 -4.325 -0.033 1.00 0.00 C ATOM 112 C PHE B 19 1.518 -5.584 0.803 1.00 0.00 C ATOM 113 O PHE B 19 2.041 -5.690 1.913 1.00 0.00 O ATOM 114 CB PHE B 19 2.454 -4.692 -1.322 1.00 0.00 C ATOM 115 CG PHE B 19 2.755 -3.535 -2.240 1.00 0.00 C ATOM 116 CD1 PHE B 19 3.798 -2.662 -1.967 1.00 0.00 C ATOM 117 CD2 PHE B 19 2.004 -3.333 -3.386 1.00 0.00 C ATOM 118 CE1 PHE B 19 4.081 -1.609 -2.816 1.00 0.00 C ATOM 119 CE2 PHE B 19 2.283 -2.283 -4.239 1.00 0.00 C ATOM 120 CZ PHE B 19 3.322 -1.419 -3.953 1.00 0.00 C ATOM 0 H PHE B 19 3.218 -3.662 1.245 1.00 0.00 H new ATOM 0 HA PHE B 19 0.721 -3.913 -0.288 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.394 -5.172 -1.049 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.868 -5.428 -1.872 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.396 -2.807 -1.080 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.190 -4.005 -3.616 1.00 0.00 H new ATOM 0 HE1 PHE B 19 4.895 -0.936 -2.590 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.689 -2.138 -5.129 1.00 0.00 H new ATOM 0 HZ PHE B 19 3.540 -0.596 -4.618 1.00 0.00 H new ATOM 130 N TYR B 20 0.785 -6.531 0.247 1.00 0.00 N ATOM 131 CA TYR B 20 0.533 -7.809 0.896 1.00 0.00 C ATOM 132 C TYR B 20 0.271 -8.872 -0.152 1.00 0.00 C ATOM 133 O TYR B 20 -0.047 -8.553 -1.300 1.00 0.00 O ATOM 134 CB TYR B 20 -0.645 -7.742 1.876 1.00 0.00 C ATOM 135 CG TYR B 20 -1.983 -7.389 1.250 1.00 0.00 C ATOM 136 CD1 TYR B 20 -2.747 -8.350 0.594 1.00 0.00 C ATOM 137 CD2 TYR B 20 -2.482 -6.098 1.319 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.966 -8.029 0.028 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.699 -5.769 0.756 1.00 0.00 C ATOM 140 CZ TYR B 20 -4.437 -6.736 0.112 1.00 0.00 C ATOM 141 OH TYR B 20 -5.649 -6.410 -0.449 1.00 0.00 O ATOM 0 H TYR B 20 0.346 -6.438 -0.669 1.00 0.00 H new ATOM 0 HA TYR B 20 1.422 -8.064 1.473 1.00 0.00 H new ATOM 0 HB2 TYR B 20 -0.738 -8.707 2.375 1.00 0.00 H new ATOM 0 HB3 TYR B 20 -0.416 -7.005 2.646 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -2.381 -9.364 0.526 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.908 -5.335 1.823 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -4.546 -8.787 -0.477 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -4.070 -4.757 0.821 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.833 -5.459 -0.300 1.00 0.00 H new ATOM 151 N GLY B 21 0.413 -10.120 0.256 1.00 0.00 N ATOM 152 CA GLY B 21 0.194 -11.239 -0.643 1.00 0.00 C ATOM 153 C GLY B 21 1.048 -11.156 -1.892 1.00 0.00 C ATOM 154 O GLY B 21 0.482 -11.182 -3.002 1.00 0.00 O ATOM 155 OXT GLY B 21 2.285 -11.044 -1.766 1.00 0.00 O ATOM 0 H GLY B 21 0.679 -10.385 1.204 1.00 0.00 H new ATOM 0 HA2 GLY B 21 0.412 -12.170 -0.119 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.858 -11.272 -0.927 1.00 0.00 H new ATOM 160 N GLY A 1 0.605 -3.362 4.360 1.00 0.00 N ATOM 161 CA GLY A 1 1.087 -4.000 5.567 1.00 0.00 C ATOM 162 C GLY A 1 2.589 -4.192 5.554 1.00 0.00 C ATOM 163 O GLY A 1 3.257 -3.977 6.563 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.434 -3.328 4.377 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.982 -2.394 4.304 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.920 -3.905 3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.807 -3.397 6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.600 -4.968 5.683 1.00 0.00 H new ATOM 167 N GLY A 2 3.123 -4.601 4.410 1.00 0.00 N ATOM 168 CA GLY A 2 4.550 -4.821 4.296 1.00 0.00 C ATOM 169 C GLY A 2 4.946 -5.193 2.892 1.00 0.00 C ATOM 170 O GLY A 2 4.577 -4.516 1.931 1.00 0.00 O ATOM 0 H GLY A 2 2.592 -4.784 3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.082 -3.919 4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.852 -5.613 4.981 1.00 0.00 H new ATOM 174 N ALA A 3 5.683 -6.275 2.776 1.00 0.00 N ATOM 175 CA ALA A 3 6.119 -6.769 1.483 1.00 0.00 C ATOM 176 C ALA A 3 5.064 -7.704 0.904 1.00 0.00 C ATOM 177 O ALA A 3 4.553 -8.575 1.606 1.00 0.00 O ATOM 178 CB ALA A 3 7.458 -7.482 1.607 1.00 0.00 C ATOM 0 H ALA A 3 5.997 -6.836 3.568 1.00 0.00 H new ATOM 0 HA ALA A 3 6.248 -5.923 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.769 -7.845 0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.206 -6.788 1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.360 -8.324 2.292 1.00 0.00 H new ATOM 184 N GLY A 4 4.737 -7.518 -0.365 1.00 0.00 N ATOM 185 CA GLY A 4 3.742 -8.356 -1.000 1.00 0.00 C ATOM 186 C GLY A 4 3.544 -7.995 -2.455 1.00 0.00 C ATOM 187 O GLY A 4 4.505 -7.652 -3.149 1.00 0.00 O ATOM 0 H GLY A 4 5.143 -6.802 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.045 -9.400 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.794 -8.259 -0.470 1.00 0.00 H new ATOM 191 N HIS A 5 2.306 -8.069 -2.927 1.00 0.00 N ATOM 192 CA HIS A 5 2.006 -7.746 -4.317 1.00 0.00 C ATOM 193 C HIS A 5 0.823 -6.791 -4.414 1.00 0.00 C ATOM 194 O HIS A 5 0.845 -5.846 -5.199 1.00 0.00 O ATOM 195 CB HIS A 5 1.716 -9.016 -5.129 1.00 0.00 C ATOM 196 CG HIS A 5 2.808 -10.043 -5.065 1.00 0.00 C ATOM 197 ND1 HIS A 5 4.139 -9.743 -5.259 1.00 0.00 N ATOM 198 CD2 HIS A 5 2.759 -11.373 -4.824 1.00 0.00 C ATOM 199 CE1 HIS A 5 4.857 -10.843 -5.138 1.00 0.00 C ATOM 200 NE2 HIS A 5 4.046 -11.850 -4.872 1.00 0.00 N ATOM 0 H HIS A 5 1.497 -8.348 -2.372 1.00 0.00 H new ATOM 0 HA HIS A 5 2.886 -7.257 -4.735 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.790 -9.462 -4.768 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.552 -8.740 -6.170 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.870 -11.954 -4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.930 -10.909 -5.240 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.328 -12.819 -4.727 1.00 0.00 H new ATOM 209 N VAL A 6 -0.207 -7.038 -3.616 1.00 0.00 N ATOM 210 CA VAL A 6 -1.391 -6.189 -3.622 1.00 0.00 C ATOM 211 C VAL A 6 -1.210 -5.025 -2.652 1.00 0.00 C ATOM 212 O VAL A 6 -0.901 -5.234 -1.482 1.00 0.00 O ATOM 213 CB VAL A 6 -2.658 -6.986 -3.241 1.00 0.00 C ATOM 214 CG1 VAL A 6 -3.908 -6.139 -3.433 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.750 -8.271 -4.051 1.00 0.00 C ATOM 0 H VAL A 6 -0.247 -7.817 -2.958 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.518 -5.805 -4.634 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.586 -7.252 -2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.788 -6.721 -3.158 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.848 -5.253 -2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.985 -5.836 -4.477 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.650 -8.817 -3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.793 -8.029 -5.113 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.874 -8.889 -3.854 1.00 0.00 H new ATOM 225 N PRO A 7 -1.385 -3.784 -3.127 1.00 0.00 N ATOM 226 CA PRO A 7 -1.227 -2.588 -2.292 1.00 0.00 C ATOM 227 C PRO A 7 -2.273 -2.497 -1.184 1.00 0.00 C ATOM 228 O PRO A 7 -3.466 -2.689 -1.420 1.00 0.00 O ATOM 229 CB PRO A 7 -1.394 -1.429 -3.280 1.00 0.00 C ATOM 230 CG PRO A 7 -2.150 -2.003 -4.428 1.00 0.00 C ATOM 231 CD PRO A 7 -1.737 -3.445 -4.517 1.00 0.00 C ATOM 0 HA PRO A 7 -0.268 -2.589 -1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.936 -0.599 -2.826 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.427 -1.041 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.225 -1.914 -4.271 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.918 -1.473 -5.352 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.546 -4.073 -4.891 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.891 -3.580 -5.191 1.00 0.00 H new