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+ -169:sc= 1.2 (180deg=-0.13) USER MOD Set 1.2: B 18 SER OG : rot -19:sc= 1.69 USER MOD Single : A 5 HIS : no HE2:sc= -0.585! C(o=-0.58!,f=-7.5!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 0.912 0.728 -1.956 1.00 0.00 N ATOM 100 CA SER B 18 0.974 -0.408 -2.858 1.00 0.00 C ATOM 101 C SER B 18 0.434 -1.654 -2.164 1.00 0.00 C ATOM 102 O SER B 18 -0.307 -1.544 -1.187 1.00 0.00 O ATOM 103 CB SER B 18 2.421 -0.595 -3.323 1.00 0.00 C ATOM 104 OG SER B 18 3.328 -0.181 -2.315 1.00 0.00 O ATOM 0 HA SER B 18 0.352 -0.230 -3.735 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.597 -1.642 -3.570 1.00 0.00 H new ATOM 0 HB3 SER B 18 2.593 -0.020 -4.233 1.00 0.00 H new ATOM 0 HG SER B 18 2.867 0.407 -1.681 1.00 0.00 H new ATOM 110 N PHE B 19 0.783 -2.828 -2.665 1.00 0.00 N ATOM 111 CA PHE B 19 0.306 -4.079 -2.085 1.00 0.00 C ATOM 112 C PHE B 19 1.455 -5.056 -1.856 1.00 0.00 C ATOM 113 O PHE B 19 2.564 -4.855 -2.349 1.00 0.00 O ATOM 114 CB PHE B 19 -0.737 -4.742 -2.999 1.00 0.00 C ATOM 115 CG PHE B 19 -1.985 -3.931 -3.234 1.00 0.00 C ATOM 116 CD1 PHE B 19 -1.965 -2.812 -4.054 1.00 0.00 C ATOM 117 CD2 PHE B 19 -3.179 -4.294 -2.636 1.00 0.00 C ATOM 118 CE1 PHE B 19 -3.112 -2.073 -4.270 1.00 0.00 C ATOM 119 CE2 PHE B 19 -4.330 -3.558 -2.848 1.00 0.00 C ATOM 120 CZ PHE B 19 -4.296 -2.447 -3.666 1.00 0.00 C ATOM 0 H PHE B 19 1.395 -2.944 -3.473 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.151 -3.835 -1.126 1.00 0.00 H new ATOM 0 HB2 PHE B 19 -0.272 -4.953 -3.962 1.00 0.00 H new ATOM 0 HB3 PHE B 19 -1.021 -5.701 -2.565 1.00 0.00 H new ATOM 0 HD1 PHE B 19 -1.042 -2.515 -4.529 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -3.212 -5.163 -1.996 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -3.083 -1.204 -4.910 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -5.255 -3.852 -2.374 1.00 0.00 H new ATOM 0 HZ PHE B 19 -5.194 -1.871 -3.833 1.00 0.00 H new ATOM 130 N TYR B 20 1.170 -6.115 -1.113 1.00 0.00 N ATOM 131 CA TYR B 20 2.150 -7.152 -0.822 1.00 0.00 C ATOM 132 C TYR B 20 1.442 -8.461 -0.534 1.00 0.00 C ATOM 133 O TYR B 20 0.237 -8.478 -0.273 1.00 0.00 O ATOM 134 CB TYR B 20 3.055 -6.780 0.359 1.00 0.00 C ATOM 135 CG TYR B 20 2.352 -6.668 1.701 1.00 0.00 C ATOM 136 CD1 TYR B 20 2.099 -7.796 2.476 1.00 0.00 C ATOM 137 CD2 TYR B 20 1.964 -5.435 2.202 1.00 0.00 C ATOM 138 CE1 TYR B 20 1.474 -7.694 3.703 1.00 0.00 C ATOM 139 CE2 TYR B 20 1.342 -5.324 3.430 1.00 0.00 C ATOM 140 CZ TYR B 20 1.098 -6.455 4.176 1.00 0.00 C ATOM 141 OH TYR B 20 0.479 -6.347 5.399 1.00 0.00 O ATOM 0 H TYR B 20 0.254 -6.280 -0.695 1.00 0.00 H new ATOM 0 HA TYR B 20 2.786 -7.257 -1.701 1.00 0.00 H new ATOM 0 HB2 TYR B 20 3.844 -7.528 0.441 1.00 0.00 H new ATOM 0 HB3 TYR B 20 3.539 -5.828 0.140 1.00 0.00 H new ATOM 0 HD1 TYR B 20 2.397 -8.768 2.111 1.00 0.00 H new ATOM 0 HD2 TYR B 20 2.152 -4.544 1.621 1.00 0.00 H new ATOM 0 HE1 TYR B 20 1.281 -8.580 4.289 1.00 0.00 H new ATOM 0 HE2 TYR B 20 1.048 -4.354 3.803 1.00 0.00 H new ATOM 0 HH TYR B 20 0.281 -5.405 5.584 1.00 0.00 H new ATOM 151 N GLY B 21 2.198 -9.541 -0.588 1.00 0.00 N ATOM 152 CA GLY B 21 1.645 -10.860 -0.335 1.00 0.00 C ATOM 153 C GLY B 21 0.515 -11.203 -1.285 1.00 0.00 C ATOM 154 O GLY B 21 0.627 -10.887 -2.488 1.00 0.00 O ATOM 155 OXT GLY B 21 -0.498 -11.766 -0.836 1.00 0.00 O ATOM 0 H GLY B 21 3.195 -9.532 -0.804 1.00 0.00 H new ATOM 0 HA2 GLY B 21 2.434 -11.606 -0.428 1.00 0.00 H new ATOM 0 HA3 GLY B 21 1.281 -10.908 0.691 1.00 0.00 H new ATOM 160 N GLY A 1 4.348 -2.135 -0.824 1.00 0.00 N ATOM 161 CA GLY A 1 5.689 -2.459 -1.260 1.00 0.00 C ATOM 162 C GLY A 1 5.766 -2.615 -2.764 1.00 0.00 C ATOM 163 O GLY A 1 6.750 -2.222 -3.389 1.00 0.00 O ATOM 0 H1 GLY A 1 4.367 -1.854 0.177 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.977 -1.350 -1.397 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.735 -2.967 -0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.375 -1.675 -0.940 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.014 -3.383 -0.781 1.00 0.00 H new ATOM 167 N GLY A 2 4.724 -3.194 -3.344 1.00 0.00 N ATOM 168 CA GLY A 2 4.683 -3.404 -4.776 1.00 0.00 C ATOM 169 C GLY A 2 3.402 -4.074 -5.196 1.00 0.00 C ATOM 170 O GLY A 2 2.309 -3.625 -4.846 1.00 0.00 O ATOM 0 H GLY A 2 3.900 -3.524 -2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.780 -2.447 -5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.532 -4.016 -5.080 1.00 0.00 H new ATOM 174 N ALA A 3 3.540 -5.157 -5.925 1.00 0.00 N ATOM 175 CA ALA A 3 2.396 -5.928 -6.377 1.00 0.00 C ATOM 176 C ALA A 3 2.103 -7.036 -5.373 1.00 0.00 C ATOM 177 O ALA A 3 3.018 -7.727 -4.927 1.00 0.00 O ATOM 178 CB ALA A 3 2.655 -6.509 -7.759 1.00 0.00 C ATOM 0 H ALA A 3 4.442 -5.530 -6.222 1.00 0.00 H new ATOM 0 HA ALA A 3 1.528 -5.273 -6.447 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.786 -7.084 -8.081 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.837 -5.699 -8.466 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.528 -7.161 -7.722 1.00 0.00 H new ATOM 184 N GLY A 4 0.839 -7.198 -5.012 1.00 0.00 N ATOM 185 CA GLY A 4 0.476 -8.225 -4.056 1.00 0.00 C ATOM 186 C GLY A 4 -1.018 -8.301 -3.831 1.00 0.00 C ATOM 187 O GLY A 4 -1.798 -8.175 -4.775 1.00 0.00 O ATOM 0 H GLY A 4 0.060 -6.640 -5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.837 -9.191 -4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.974 -8.027 -3.107 1.00 0.00 H new ATOM 191 N HIS A 5 -1.422 -8.513 -2.585 1.00 0.00 N ATOM 192 CA HIS A 5 -2.838 -8.614 -2.251 1.00 0.00 C ATOM 193 C HIS A 5 -3.203 -7.682 -1.101 1.00 0.00 C ATOM 194 O HIS A 5 -4.220 -6.994 -1.152 1.00 0.00 O ATOM 195 CB HIS A 5 -3.217 -10.055 -1.883 1.00 0.00 C ATOM 196 CG HIS A 5 -3.011 -11.046 -2.990 1.00 0.00 C ATOM 197 ND1 HIS A 5 -1.771 -11.506 -3.374 1.00 0.00 N ATOM 198 CD2 HIS A 5 -3.901 -11.653 -3.809 1.00 0.00 C ATOM 199 CE1 HIS A 5 -1.901 -12.347 -4.377 1.00 0.00 C ATOM 200 NE2 HIS A 5 -3.186 -12.457 -4.663 1.00 0.00 N ATOM 0 H HIS A 5 -0.791 -8.618 -1.790 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.399 -8.315 -3.136 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.629 -10.364 -1.019 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.264 -10.078 -1.580 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -0.886 -11.235 -2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.974 -11.528 -3.794 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.095 -12.860 -4.881 1.00 0.00 H new ATOM 209 N VAL A 6 -2.375 -7.662 -0.066 1.00 0.00 N ATOM 210 CA VAL A 6 -2.624 -6.811 1.090 1.00 0.00 C ATOM 211 C VAL A 6 -2.027 -5.427 0.859 1.00 0.00 C ATOM 212 O VAL A 6 -0.847 -5.304 0.539 1.00 0.00 O ATOM 213 CB VAL A 6 -2.031 -7.419 2.380 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.452 -6.615 3.601 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.445 -8.876 2.527 1.00 0.00 C ATOM 0 H VAL A 6 -1.526 -8.224 -0.003 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.704 -6.731 1.215 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.944 -7.378 2.306 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.022 -7.062 4.497 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.097 -5.589 3.501 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.539 -6.616 3.680 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.017 -9.285 3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.532 -8.942 2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.083 -9.445 1.671 1.00 0.00 H new ATOM 225 N PRO A 7 -2.833 -4.367 0.998 1.00 0.00 N ATOM 226 CA PRO A 7 -2.373 -2.994 0.786 1.00 0.00 C ATOM 227 C PRO A 7 -1.422 -2.509 1.880 1.00 0.00 C ATOM 228 O PRO A 7 -1.783 -2.452 3.056 1.00 0.00 O ATOM 229 CB PRO A 7 -3.665 -2.163 0.798 1.00 0.00 C ATOM 230 CG PRO A 7 -4.786 -3.149 0.748 1.00 0.00 C ATOM 231 CD PRO A 7 -4.255 -4.415 1.353 1.00 0.00 C ATOM 0 HA PRO A 7 -1.804 -2.909 -0.140 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.726 -1.548 1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.702 -1.486 -0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.650 -2.785 1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.113 -3.315 -0.278 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.403 -4.441 2.433 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.746 -5.297 0.942 1.00 0.00 H new