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+ 172:sc= 0.737 (180deg=0.495) USER MOD Set 1.2: B 18 SER OG : rot -35:sc= 0.638 USER MOD Single : A 5 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.059) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 3.326 0.795 0.364 1.00 0.00 N ATOM 100 CA SER B 18 3.841 -0.516 0.013 1.00 0.00 C ATOM 101 C SER B 18 2.701 -1.475 -0.330 1.00 0.00 C ATOM 102 O SER B 18 1.541 -1.069 -0.411 1.00 0.00 O ATOM 103 CB SER B 18 4.683 -1.055 1.164 1.00 0.00 C ATOM 104 OG SER B 18 4.148 -0.650 2.414 1.00 0.00 O ATOM 0 HA SER B 18 4.470 -0.427 -0.873 1.00 0.00 H new ATOM 0 HB2 SER B 18 4.720 -2.143 1.115 1.00 0.00 H new ATOM 0 HB3 SER B 18 5.708 -0.697 1.069 1.00 0.00 H new ATOM 0 HG SER B 18 3.768 0.250 2.331 1.00 0.00 H new ATOM 110 N PHE B 19 3.032 -2.742 -0.544 1.00 0.00 N ATOM 111 CA PHE B 19 2.035 -3.747 -0.895 1.00 0.00 C ATOM 112 C PHE B 19 2.290 -5.046 -0.145 1.00 0.00 C ATOM 113 O PHE B 19 3.255 -5.163 0.615 1.00 0.00 O ATOM 114 CB PHE B 19 2.057 -4.037 -2.407 1.00 0.00 C ATOM 115 CG PHE B 19 1.798 -2.844 -3.289 1.00 0.00 C ATOM 116 CD1 PHE B 19 2.799 -1.920 -3.549 1.00 0.00 C ATOM 117 CD2 PHE B 19 0.557 -2.659 -3.874 1.00 0.00 C ATOM 118 CE1 PHE B 19 2.564 -0.833 -4.368 1.00 0.00 C ATOM 119 CE2 PHE B 19 0.316 -1.575 -4.696 1.00 0.00 C ATOM 120 CZ PHE B 19 1.320 -0.661 -4.942 1.00 0.00 C ATOM 0 H PHE B 19 3.985 -3.099 -0.481 1.00 0.00 H new ATOM 0 HA PHE B 19 1.060 -3.349 -0.615 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.029 -4.457 -2.667 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.310 -4.800 -2.626 1.00 0.00 H new ATOM 0 HD1 PHE B 19 3.775 -2.052 -3.105 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -0.233 -3.371 -3.685 1.00 0.00 H new ATOM 0 HE1 PHE B 19 3.352 -0.119 -4.559 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -0.657 -1.443 -5.146 1.00 0.00 H new ATOM 0 HZ PHE B 19 1.133 0.188 -5.583 1.00 0.00 H new ATOM 130 N TYR B 20 1.418 -6.012 -0.378 1.00 0.00 N ATOM 131 CA TYR B 20 1.515 -7.329 0.236 1.00 0.00 C ATOM 132 C TYR B 20 0.628 -8.308 -0.505 1.00 0.00 C ATOM 133 O TYR B 20 -0.281 -7.901 -1.231 1.00 0.00 O ATOM 134 CB TYR B 20 1.133 -7.307 1.720 1.00 0.00 C ATOM 135 CG TYR B 20 -0.295 -6.883 2.005 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.328 -7.813 2.040 1.00 0.00 C ATOM 137 CD2 TYR B 20 -0.604 -5.557 2.262 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.626 -7.428 2.316 1.00 0.00 C ATOM 139 CE2 TYR B 20 -1.898 -5.163 2.541 1.00 0.00 C ATOM 140 CZ TYR B 20 -2.905 -6.102 2.566 1.00 0.00 C ATOM 141 OH TYR B 20 -4.195 -5.713 2.845 1.00 0.00 O ATOM 0 H TYR B 20 0.618 -5.906 -1.002 1.00 0.00 H new ATOM 0 HA TYR B 20 2.556 -7.644 0.170 1.00 0.00 H new ATOM 0 HB2 TYR B 20 1.291 -8.302 2.136 1.00 0.00 H new ATOM 0 HB3 TYR B 20 1.809 -6.631 2.244 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.112 -8.854 1.848 1.00 0.00 H new ATOM 0 HD2 TYR B 20 0.182 -4.817 2.244 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.418 -8.162 2.336 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -2.119 -4.124 2.738 1.00 0.00 H new ATOM 0 HH TYR B 20 -4.219 -4.745 2.998 1.00 0.00 H new ATOM 151 N GLY B 21 0.909 -9.584 -0.319 1.00 0.00 N ATOM 152 CA GLY B 21 0.140 -10.628 -0.971 1.00 0.00 C ATOM 153 C GLY B 21 0.134 -10.486 -2.479 1.00 0.00 C ATOM 154 O GLY B 21 -0.959 -10.524 -3.076 1.00 0.00 O ATOM 155 OXT GLY B 21 1.222 -10.316 -3.068 1.00 0.00 O ATOM 0 H GLY B 21 1.664 -9.923 0.278 1.00 0.00 H new ATOM 0 HA2 GLY B 21 0.552 -11.601 -0.702 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.886 -10.604 -0.603 1.00 0.00 H new ATOM 160 N GLY A 1 3.489 -3.676 3.128 1.00 0.00 N ATOM 161 CA GLY A 1 4.762 -3.916 3.781 1.00 0.00 C ATOM 162 C GLY A 1 5.931 -3.858 2.820 1.00 0.00 C ATOM 163 O GLY A 1 6.993 -3.338 3.154 1.00 0.00 O ATOM 0 H1 GLY A 1 2.715 -3.860 3.798 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.443 -2.687 2.809 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.395 -4.309 2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.907 -3.176 4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.740 -4.894 4.262 1.00 0.00 H new ATOM 167 N GLY A 2 5.736 -4.394 1.625 1.00 0.00 N ATOM 168 CA GLY A 2 6.787 -4.403 0.630 1.00 0.00 C ATOM 169 C GLY A 2 6.261 -4.809 -0.719 1.00 0.00 C ATOM 170 O GLY A 2 5.271 -4.258 -1.196 1.00 0.00 O ATOM 0 H GLY A 2 4.862 -4.826 1.325 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.236 -3.412 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.575 -5.091 0.937 1.00 0.00 H new ATOM 174 N ALA A 3 6.911 -5.779 -1.321 1.00 0.00 N ATOM 175 CA ALA A 3 6.493 -6.284 -2.618 1.00 0.00 C ATOM 176 C ALA A 3 5.256 -7.162 -2.459 1.00 0.00 C ATOM 177 O ALA A 3 5.204 -8.011 -1.570 1.00 0.00 O ATOM 178 CB ALA A 3 7.623 -7.063 -3.276 1.00 0.00 C ATOM 0 H ALA A 3 7.736 -6.239 -0.935 1.00 0.00 H new ATOM 0 HA ALA A 3 6.243 -5.440 -3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.292 -7.434 -4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.485 -6.409 -3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.902 -7.904 -2.642 1.00 0.00 H new ATOM 184 N GLY A 4 4.264 -6.950 -3.310 1.00 0.00 N ATOM 185 CA GLY A 4 3.046 -7.730 -3.237 1.00 0.00 C ATOM 186 C GLY A 4 2.035 -7.296 -4.275 1.00 0.00 C ATOM 187 O GLY A 4 2.407 -6.934 -5.394 1.00 0.00 O ATOM 0 H GLY A 4 4.281 -6.250 -4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.281 -8.785 -3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.611 -7.631 -2.243 1.00 0.00 H new ATOM 191 N HIS A 5 0.757 -7.329 -3.918 1.00 0.00 N ATOM 192 CA HIS A 5 -0.298 -6.934 -4.845 1.00 0.00 C ATOM 193 C HIS A 5 -1.278 -5.977 -4.179 1.00 0.00 C ATOM 194 O HIS A 5 -1.669 -4.971 -4.768 1.00 0.00 O ATOM 195 CB HIS A 5 -1.053 -8.159 -5.378 1.00 0.00 C ATOM 196 CG HIS A 5 -0.174 -9.179 -6.037 1.00 0.00 C ATOM 197 ND1 HIS A 5 0.766 -8.861 -6.994 1.00 0.00 N ATOM 198 CD2 HIS A 5 -0.096 -10.519 -5.871 1.00 0.00 C ATOM 199 CE1 HIS A 5 1.382 -9.961 -7.385 1.00 0.00 C ATOM 200 NE2 HIS A 5 0.880 -10.984 -6.719 1.00 0.00 N ATOM 0 H HIS A 5 0.427 -7.623 -2.999 1.00 0.00 H new ATOM 0 HA HIS A 5 0.178 -6.425 -5.683 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.585 -8.632 -4.553 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.805 -7.826 -6.093 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.692 -11.115 -5.195 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.166 -10.015 -8.126 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.168 -11.957 -6.817 1.00 0.00 H new ATOM 209 N VAL A 6 -1.671 -6.289 -2.953 1.00 0.00 N ATOM 210 CA VAL A 6 -2.602 -5.447 -2.216 1.00 0.00 C ATOM 211 C VAL A 6 -1.844 -4.331 -1.504 1.00 0.00 C ATOM 212 O VAL A 6 -0.895 -4.594 -0.771 1.00 0.00 O ATOM 213 CB VAL A 6 -3.408 -6.265 -1.182 1.00 0.00 C ATOM 214 CG1 VAL A 6 -4.511 -5.417 -0.564 1.00 0.00 C ATOM 215 CG2 VAL A 6 -3.988 -7.519 -1.821 1.00 0.00 C ATOM 0 H VAL A 6 -1.360 -7.119 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.302 -5.019 -2.933 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.728 -6.571 -0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.065 -6.013 0.161 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.070 -4.555 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.188 -5.075 -1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.551 -8.080 -1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.650 -7.237 -2.640 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.178 -8.139 -2.206 1.00 0.00 H new ATOM 225 N PRO A 7 -2.239 -3.070 -1.725 1.00 0.00 N ATOM 226 CA PRO A 7 -1.580 -1.910 -1.113 1.00 0.00 C ATOM 227 C PRO A 7 -1.776 -1.843 0.400 1.00 0.00 C ATOM 228 O PRO A 7 -2.867 -2.103 0.911 1.00 0.00 O ATOM 229 CB PRO A 7 -2.254 -0.704 -1.784 1.00 0.00 C ATOM 230 CG PRO A 7 -2.982 -1.256 -2.964 1.00 0.00 C ATOM 231 CD PRO A 7 -3.344 -2.666 -2.603 1.00 0.00 C ATOM 0 HA PRO A 7 -0.501 -1.951 -1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.940 -0.206 -1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.516 0.037 -2.090 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.873 -0.668 -3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.356 -1.230 -3.856 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.306 -2.719 -2.093 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.415 -3.304 -3.484 1.00 0.00 H new