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+ -165:sc= 1.16 (180deg=-0.162) USER MOD Set 1.2: B 18 SER OG : rot -29:sc= 1.65 USER MOD Single : A 5 HIS : no HE2:sc= -0.811! C(o=-0.81!,f=-7.6!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 -1.574 1.244 -1.655 1.00 0.00 N ATOM 100 CA SER B 18 -0.463 0.461 -2.161 1.00 0.00 C ATOM 101 C SER B 18 -0.373 -0.873 -1.424 1.00 0.00 C ATOM 102 O SER B 18 -1.358 -1.326 -0.837 1.00 0.00 O ATOM 103 CB SER B 18 0.822 1.281 -2.024 1.00 0.00 C ATOM 104 OG SER B 18 0.775 2.095 -0.865 1.00 0.00 O ATOM 0 HA SER B 18 -0.615 0.230 -3.215 1.00 0.00 H new ATOM 0 HB2 SER B 18 1.682 0.613 -1.971 1.00 0.00 H new ATOM 0 HB3 SER B 18 0.957 1.905 -2.908 1.00 0.00 H new ATOM 0 HG SER B 18 -0.157 2.322 -0.662 1.00 0.00 H new ATOM 110 N PHE B 19 0.789 -1.509 -1.470 1.00 0.00 N ATOM 111 CA PHE B 19 0.976 -2.804 -0.826 1.00 0.00 C ATOM 112 C PHE B 19 2.215 -2.812 0.059 1.00 0.00 C ATOM 113 O PHE B 19 2.952 -1.827 0.135 1.00 0.00 O ATOM 114 CB PHE B 19 1.118 -3.915 -1.880 1.00 0.00 C ATOM 115 CG PHE B 19 -0.022 -4.016 -2.860 1.00 0.00 C ATOM 116 CD1 PHE B 19 -0.164 -3.093 -3.886 1.00 0.00 C ATOM 117 CD2 PHE B 19 -0.939 -5.049 -2.767 1.00 0.00 C ATOM 118 CE1 PHE B 19 -1.202 -3.196 -4.792 1.00 0.00 C ATOM 119 CE2 PHE B 19 -1.977 -5.159 -3.672 1.00 0.00 C ATOM 120 CZ PHE B 19 -2.109 -4.231 -4.685 1.00 0.00 C ATOM 0 H PHE B 19 1.617 -1.151 -1.946 1.00 0.00 H new ATOM 0 HA PHE B 19 0.096 -2.985 -0.209 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.041 -3.751 -2.436 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.221 -4.871 -1.366 1.00 0.00 H new ATOM 0 HD1 PHE B 19 0.546 -2.284 -3.978 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -0.842 -5.778 -1.977 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -1.304 -2.468 -5.583 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -2.685 -5.970 -3.587 1.00 0.00 H new ATOM 0 HZ PHE B 19 -2.921 -4.314 -5.393 1.00 0.00 H new ATOM 130 N TYR B 20 2.431 -3.945 0.707 1.00 0.00 N ATOM 131 CA TYR B 20 3.577 -4.156 1.579 1.00 0.00 C ATOM 132 C TYR B 20 3.847 -5.645 1.711 1.00 0.00 C ATOM 133 O TYR B 20 2.984 -6.466 1.383 1.00 0.00 O ATOM 134 CB TYR B 20 3.382 -3.521 2.969 1.00 0.00 C ATOM 135 CG TYR B 20 2.135 -3.956 3.725 1.00 0.00 C ATOM 136 CD1 TYR B 20 1.915 -5.287 4.063 1.00 0.00 C ATOM 137 CD2 TYR B 20 1.185 -3.023 4.116 1.00 0.00 C ATOM 138 CE1 TYR B 20 0.787 -5.672 4.759 1.00 0.00 C ATOM 139 CE2 TYR B 20 0.053 -3.401 4.814 1.00 0.00 C ATOM 140 CZ TYR B 20 -0.141 -4.726 5.132 1.00 0.00 C ATOM 141 OH TYR B 20 -1.268 -5.106 5.824 1.00 0.00 O ATOM 0 H TYR B 20 1.811 -4.752 0.643 1.00 0.00 H new ATOM 0 HA TYR B 20 4.436 -3.662 1.124 1.00 0.00 H new ATOM 0 HB2 TYR B 20 4.254 -3.754 3.580 1.00 0.00 H new ATOM 0 HB3 TYR B 20 3.354 -2.438 2.852 1.00 0.00 H new ATOM 0 HD1 TYR B 20 2.641 -6.033 3.775 1.00 0.00 H new ATOM 0 HD2 TYR B 20 1.333 -1.982 3.870 1.00 0.00 H new ATOM 0 HE1 TYR B 20 0.633 -6.711 5.010 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -0.676 -2.660 5.108 1.00 0.00 H new ATOM 0 HH TYR B 20 -1.819 -4.317 6.011 1.00 0.00 H new ATOM 151 N GLY B 21 5.038 -5.977 2.179 1.00 0.00 N ATOM 152 CA GLY B 21 5.418 -7.368 2.348 1.00 0.00 C ATOM 153 C GLY B 21 5.332 -8.153 1.054 1.00 0.00 C ATOM 154 O GLY B 21 5.801 -7.647 0.014 1.00 0.00 O ATOM 155 OXT GLY B 21 4.779 -9.266 1.063 1.00 0.00 O ATOM 0 H GLY B 21 5.756 -5.304 2.448 1.00 0.00 H new ATOM 0 HA2 GLY B 21 6.436 -7.419 2.734 1.00 0.00 H new ATOM 0 HA3 GLY B 21 4.771 -7.830 3.094 1.00 0.00 H new ATOM 160 N GLY A 1 1.772 1.000 1.402 1.00 0.00 N ATOM 161 CA GLY A 1 2.898 1.886 1.594 1.00 0.00 C ATOM 162 C GLY A 1 3.724 2.015 0.332 1.00 0.00 C ATOM 163 O GLY A 1 4.298 3.071 0.059 1.00 0.00 O ATOM 0 H1 GLY A 1 1.094 1.126 2.181 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.306 1.221 0.499 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.104 0.015 1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.540 2.870 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.524 1.510 2.403 1.00 0.00 H new ATOM 167 N GLY A 2 3.782 0.935 -0.438 1.00 0.00 N ATOM 168 CA GLY A 2 4.541 0.932 -1.669 1.00 0.00 C ATOM 169 C GLY A 2 4.406 -0.382 -2.396 1.00 0.00 C ATOM 170 O GLY A 2 3.302 -0.905 -2.550 1.00 0.00 O ATOM 0 H GLY A 2 3.311 0.055 -0.227 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.197 1.742 -2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.592 1.122 -1.451 1.00 0.00 H new ATOM 174 N ALA A 3 5.529 -0.918 -2.825 1.00 0.00 N ATOM 175 CA ALA A 3 5.550 -2.194 -3.518 1.00 0.00 C ATOM 176 C ALA A 3 5.547 -3.332 -2.506 1.00 0.00 C ATOM 177 O ALA A 3 6.275 -3.286 -1.515 1.00 0.00 O ATOM 178 CB ALA A 3 6.767 -2.287 -4.427 1.00 0.00 C ATOM 0 H ALA A 3 6.446 -0.488 -2.706 1.00 0.00 H new ATOM 0 HA ALA A 3 4.657 -2.274 -4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.767 -3.250 -4.938 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.733 -1.485 -5.164 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.675 -2.193 -3.831 1.00 0.00 H new ATOM 184 N GLY A 4 4.727 -4.342 -2.749 1.00 0.00 N ATOM 185 CA GLY A 4 4.654 -5.465 -1.840 1.00 0.00 C ATOM 186 C GLY A 4 3.696 -6.528 -2.327 1.00 0.00 C ATOM 187 O GLY A 4 3.618 -6.794 -3.528 1.00 0.00 O ATOM 0 H GLY A 4 4.111 -4.404 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.647 -5.899 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.338 -5.116 -0.857 1.00 0.00 H new ATOM 191 N HIS A 5 2.965 -7.140 -1.405 1.00 0.00 N ATOM 192 CA HIS A 5 2.012 -8.183 -1.762 1.00 0.00 C ATOM 193 C HIS A 5 0.661 -7.942 -1.100 1.00 0.00 C ATOM 194 O HIS A 5 -0.382 -8.086 -1.736 1.00 0.00 O ATOM 195 CB HIS A 5 2.537 -9.570 -1.370 1.00 0.00 C ATOM 196 CG HIS A 5 3.801 -9.970 -2.071 1.00 0.00 C ATOM 197 ND1 HIS A 5 5.041 -9.468 -1.742 1.00 0.00 N ATOM 198 CD2 HIS A 5 4.009 -10.818 -3.105 1.00 0.00 C ATOM 199 CE1 HIS A 5 5.953 -9.982 -2.538 1.00 0.00 C ATOM 200 NE2 HIS A 5 5.355 -10.808 -3.377 1.00 0.00 N ATOM 0 H HIS A 5 3.013 -6.933 -0.407 1.00 0.00 H new ATOM 0 HA HIS A 5 1.885 -8.148 -2.844 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.710 -9.590 -0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.767 -10.311 -1.583 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.224 -8.799 -0.994 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.256 -11.396 -3.621 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.011 -9.765 -2.510 1.00 0.00 H new ATOM 209 N VAL A 6 0.679 -7.582 0.175 1.00 0.00 N ATOM 210 CA VAL A 6 -0.553 -7.330 0.910 1.00 0.00 C ATOM 211 C VAL A 6 -0.910 -5.847 0.857 1.00 0.00 C ATOM 212 O VAL A 6 -0.080 -4.995 1.170 1.00 0.00 O ATOM 213 CB VAL A 6 -0.431 -7.782 2.382 1.00 0.00 C ATOM 214 CG1 VAL A 6 -1.763 -7.647 3.107 1.00 0.00 C ATOM 215 CG2 VAL A 6 0.081 -9.213 2.464 1.00 0.00 C ATOM 0 H VAL A 6 1.531 -7.458 0.722 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.345 -7.910 0.436 1.00 0.00 H new ATOM 0 HB VAL A 6 0.290 -7.130 2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.649 -7.972 4.141 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.084 -6.606 3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.511 -8.267 2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.160 -9.512 3.509 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.612 -9.877 1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.062 -9.276 1.994 1.00 0.00 H new ATOM 225 N PRO A 7 -2.147 -5.516 0.451 1.00 0.00 N ATOM 226 CA PRO A 7 -2.607 -4.126 0.352 1.00 0.00 C ATOM 227 C PRO A 7 -2.612 -3.419 1.706 1.00 0.00 C ATOM 228 O PRO A 7 -2.978 -4.008 2.725 1.00 0.00 O ATOM 229 CB PRO A 7 -4.036 -4.246 -0.192 1.00 0.00 C ATOM 230 CG PRO A 7 -4.126 -5.619 -0.765 1.00 0.00 C ATOM 231 CD PRO A 7 -3.191 -6.469 0.045 1.00 0.00 C ATOM 0 HA PRO A 7 -1.950 -3.531 -0.282 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.771 -4.101 0.599 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.232 -3.489 -0.952 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.146 -5.999 -0.709 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.843 -5.622 -1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.691 -6.911 0.907 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.781 -7.291 -0.542 1.00 0.00 H new